 
data_xt_a_sq
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
'C161 H151 N35 O26 Cu, C2 H3 N, B F4, 1.66(C H Cl3)'
_chemical_formula_sum
 'C164.66 H155.66 B Cl4.98 Cu F4 N36 O26' 
_chemical_formula_weight          3381.62

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'  -1.9646   0.5888
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0090   0.0039
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0727   0.0534
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    20.5618(14)
_cell_length_b                    29.273(2)
_cell_length_c                    31.274(2)
_cell_angle_alpha                 86.052(4)
_cell_angle_beta                  89.339(5)
_cell_angle_gamma                 89.186(5)
_cell_volume                      18777(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     104017
_cell_measurement_theta_min       1.4
_cell_measurement_theta_max       51.1
 
_exptl_crystal_description        prism
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.196          
_exptl_crystal_F_000              7033
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.090
_exptl_crystal_size_mid           0.050
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     1.440
_shelx_estimated_absorpt_T_min    0.881
_shelx_estimated_absorpt_T_max    0.972
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.47
_exptl_absorpt_correction_T_max   1.00
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type   'partial chi'
_diffrn_measurement_method        'ω-scans'
_diffrn_detector_area_resol_mean  5.8140
_diffrn_reflns_number             136687
_diffrn_reflns_av_unetI/netI      0.1090
_diffrn_reflns_av_R_equivalents   0.1334
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          1.416
_diffrn_reflns_theta_max          51.126
_diffrn_reflns_theta_full         51.126
_diffrn_measured_fraction_theta_max   0.952
_diffrn_measured_fraction_theta_full  0.983
_diffrn_reflns_Laue_measured_fraction_max    0.952
_diffrn_reflns_Laue_measured_fraction_full   0.983
_diffrn_reflns_point_group_measured_fraction_max   0.952
_diffrn_reflns_point_group_measured_fraction_full  0.983
_reflns_number_total              38903
_reflns_number_gt                 19882
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'CrystalClear 1.36, (Rigaku, 2013)'
_computing_cell_refinement        'CrystalClear 1.36, (Rigaku, 2013)'
_computing_data_reduction         'CrystalClear 1.36, (Rigaku, 2013)'
_computing_structure_solution     'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          38903
_refine_ls_number_parameters      3476
_refine_ls_number_restraints      526
_refine_ls_R_factor_all           0.2610
_refine_ls_R_factor_gt            0.1916
_refine_ls_wR_factor_ref          0.5198
_refine_ls_wR_factor_gt           0.4656
_refine_ls_goodness_of_fit_ref    1.638
_refine_ls_restrained_S_all       1.780
_refine_ls_shift/su_max           0.004
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cu01 Cu 0.08356(15) 0.34304(8) 0.69415(8) 0.1156(9) Uani 1 1 d . . . . .
N36A N 0.1342(9) 0.2952(6) 0.6750(6) 0.156(6) Uiso 1 1 d D . . . .
C72A C 0.1798(11) 0.2854(14) 0.6571(11) 0.29(2) Uiso 1 1 d D . . . .
C73A C 0.2455(12) 0.2690(15) 0.6399(14) 0.35(3) Uiso 1 1 d D . . . .
H73A H 0.2664 0.2484 0.6618 0.519 Uiso 1 1 d R U . . .
H73B H 0.2743 0.2948 0.6322 0.519 Uiso 1 1 d R U . . .
H73C H 0.2372 0.2523 0.6145 0.519 Uiso 1 1 d R U . . .
Cu02 Cu 0.42965(16) 0.34728(8) 0.19253(7) 0.1170(9) Uani 1 1 d . . . . .
N36C N 0.3808(8) 0.3029(6) 0.1710(6) 0.148(6) Uiso 1 1 d D . . . .
C72C C 0.3353(9) 0.2871(9) 0.1590(9) 0.206(12) Uiso 1 1 d D . . . .
C73C C 0.2762(12) 0.2645(11) 0.1404(11) 0.256(16) Uiso 1 1 d D . . . .
H73D H 0.2489 0.2866 0.1235 0.384 Uiso 1 1 d R U . . .
H73E H 0.2500 0.2495 0.1635 0.384 Uiso 1 1 d R U . . .
H73F H 0.2935 0.2415 0.1218 0.384 Uiso 1 1 d R U . . .
B1 B 0.198(3) 0.5893(8) 0.7493(10) 0.18(2) Uani 1 1 d . . . . .
F1 F 0.1844(8) 0.5759(4) 0.7111(4) 0.178(5) Uani 1 1 d . . . . .
F2 F 0.2569(8) 0.5689(5) 0.7632(5) 0.165(5) Uani 1 1 d . . . . .
F3 F 0.2064(13) 0.6340(6) 0.7479(7) 0.289(12) Uani 1 1 d . . . . .
F4 F 0.1466(12) 0.5723(5) 0.7773(5) 0.222(9) Uani 1 1 d . . . . .
B2 B 0.704(3) 0.4069(8) 0.7519(11) 0.185(18) Uani 1 1 d . U . . .
F5 F 0.6551(11) 0.4183(8) 0.7252(7) 0.250(10) Uani 1 1 d . . . . .
F6 F 0.7610(7) 0.4299(4) 0.7360(4) 0.157(4) Uani 1 1 d . . . . .
F7 F 0.6922(9) 0.4209(4) 0.7905(5) 0.197(6) Uani 1 1 d . . . . .
F8 F 0.7212(10) 0.3640(4) 0.7504(6) 0.230(8) Uani 1 1 d . . . . .
N1A N 0.1700(12) 0.2642(6) 0.8837(5) 0.117(6) Uani 1 1 d . . . . .
O1A O 0.1157(10) 0.2816(6) 0.8909(4) 0.141(6) Uani 1 1 d . . . . .
O2A O 0.1723(8) 0.2230(5) 0.8736(3) 0.143(5) Uani 1 1 d . . . . .
N3A N 0.2972(13) 0.1647(4) 0.7996(4) 0.137(7) Uani 1 1 d . . . . .
H3A H 0.2634 0.1822 0.8050 0.165 Uiso 1 1 calc R U . . .
O3A O 0.4065(11) 0.1646(5) 0.8018(6) 0.151(7) Uani 1 1 d . . . . .
O4A O 0.0015(12) 0.1636(5) 0.7710(5) 0.164(7) Uani 1 1 d . . . . .
N5A N 0.0792(10) 0.2132(5) 0.7867(4) 0.142(7) Uani 1 1 d . . . . .
H5A H 0.1214 0.2173 0.7883 0.170 Uiso 1 1 calc R U . . .
O5A O 0.2618(9) 0.3746(5) 0.7876(4) 0.161(6) Uani 1 1 d . . . . .
O6A O 0.5028(12) 0.1880(8) 0.6859(5) 0.184(9) Uani 1 1 d . . . . .
N7A N 0.2594(13) 0.3039(6) 0.7626(5) 0.147(8) Uani 1 1 d . . . . .
H7A H 0.2324 0.2820 0.7575 0.176 Uiso 1 1 calc R U . . .
O7A O 0.1571(9) -0.0230(5) 0.6152(5) 0.168(6) Uani 1 1 d D . . . .
O8A O -0.1720(14) 0.2039(6) 0.6902(9) 0.235(11) Uani 1 1 d . . . . .
N9A N 0.3916(14) 0.2028(8) 0.6974(6) 0.158(8) Uani 1 1 d . . . . .
H9A H 0.3533 0.1924 0.6909 0.190 Uiso 1 1 calc R U . . .
O9A O 0.3682(7) 0.4494(4) 0.7028(4) 0.110(4) Uani 1 1 d . . . . .
O10A O 0.5335(8) 0.1759(4) 0.5661(4) 0.133(5) Uani 1 1 d . . . . .
O11A O 0.0791(8) 0.0797(4) 0.5411(4) 0.139(5) Uani 1 1 d . . . . .
N12A N 0.1819(13) 0.0434(5) 0.6414(5) 0.138(7) Uani 1 1 d . . . . .
H12A H 0.1638 0.0692 0.6489 0.165 Uiso 1 1 calc R U . . .
O12A O -0.0995(7) 0.3128(4) 0.6003(4) 0.115(4) Uani 1 1 d . . . . .
O13A O 0.2794(7) 0.4146(4) 0.5792(3) 0.108(4) Uani 1 1 d . . . . .
O14A O 0.0698(7) 0.2157(4) 0.4655(4) 0.124(4) Uani 1 1 d . . . . .
N15A N -0.0652(12) 0.1888(6) 0.6873(5) 0.135(7) Uani 1 1 d . . . . .
H15A H -0.0265 0.2005 0.6904 0.162 Uiso 1 1 calc R U . . .
O15A O 0.0808(8) 0.4141(4) 0.4524(7) 0.166(6) Uani 1 1 d . . . . .
O16A O 0.0667(8) 0.4527(4) 0.5072(4) 0.131(5) Uani 1 1 d . . . . .
N21A N 0.3412(7) 0.3859(4) 0.6688(3) 0.091(4) Uani 1 1 d . . . . .
H21A H 0.3073 0.3703 0.6615 0.109 Uiso 1 1 calc R U . . .
N24A N 0.4253(11) 0.1938(5) 0.5743(4) 0.114(5) Uani 1 1 d . . . . .
H24A H 0.3992 0.2167 0.5801 0.137 Uiso 1 1 calc R U . . .
N27A N 0.1080(9) 0.1495(5) 0.5602(4) 0.112(5) Uani 1 1 d . . . . .
H27A H 0.1419 0.1660 0.5661 0.134 Uiso 1 1 calc R U . . .
N29A N 0.0038(8) 0.2860(4) 0.5904(4) 0.096(4) Uani 1 1 d . . . . .
H29A H 0.0447 0.2944 0.5905 0.115 Uiso 1 1 calc R U . . .
N31A N 0.1759(7) 0.3882(4) 0.5753(3) 0.079(3) Uani 1 1 d . . . . .
H31A H 0.1534 0.3646 0.5681 0.094 Uiso 1 1 calc R U . . .
N33A N 0.1294(7) 0.2714(4) 0.4905(3) 0.073(3) Uani 1 1 d . . . . .
H33A H 0.1245 0.2987 0.5004 0.088 Uiso 1 1 calc R U . . .
N35A N 0.0473(11) 0.4236(5) 0.4822(5) 0.115(6) Uani 1 1 d . . . . .
N2A N 0.2926(7) 0.2354(2) 0.8487(2) 0.108(5) Uani 1 1 d G . . . .
C8A C 0.3502(7) 0.2218(2) 0.8354(2) 0.126(9) Uani 1 1 d DG . . . .
C7A C 0.4088(6) 0.2457(3) 0.8395(3) 0.132(8) Uani 1 1 d G . . . .
H7A1 H 0.4486 0.2348 0.8281 0.158 Uiso 1 1 calc R U . . .
C6A C 0.4060(5) 0.2857(3) 0.8610(3) 0.108(6) Uani 1 1 d G . . . .
C5A C 0.3457(5) 0.3004(2) 0.87843(19) 0.107(6) Uani 1 1 d G . . . .
C4A C 0.3388(7) 0.3392(2) 0.9025(2) 0.124(8) Uani 1 1 d G . . . .
H4A H 0.3759 0.3564 0.9088 0.148 Uiso 1 1 calc R U . . .
C3A C 0.2785(7) 0.3520(3) 0.9170(3) 0.112(7) Uani 1 1 d G . . . .
H3A1 H 0.2747 0.3773 0.9343 0.135 Uiso 1 1 calc R U . . .
C2A C 0.2221(6) 0.3285(4) 0.9066(3) 0.119(6) Uani 1 1 d G . . . .
H2A H 0.1807 0.3385 0.9162 0.143 Uiso 1 1 calc R U . . .
C1A C 0.2268(5) 0.2909(4) 0.8824(3) 0.115(7) Uani 1 1 d G . . . .
C9A C 0.2899(5) 0.2747(2) 0.86964(19) 0.102(6) Uani 1 1 d G . . . .
C10A C 0.356(2) 0.1788(4) 0.8115(6) 0.139(11) Uani 1 1 d D . . . .
N4A N 0.1730(7) 0.1466(3) 0.7814(3) 0.161(6) Uani 1 1 d G U . . .
C18A C 0.1119(6) 0.1369(4) 0.7746(3) 0.157(7) Uani 1 1 d G U . . .
C17A C 0.0902(6) 0.0956(4) 0.7590(3) 0.187(8) Uani 1 1 d G U . . .
H17A H 0.0455 0.0911 0.7535 0.225 Uiso 1 1 calc R U . . .
C16A C 0.1365(6) 0.0619(3) 0.7520(3) 0.166(7) Uani 1 1 d G U . . .
C15A C 0.2029(6) 0.0696(3) 0.7614(2) 0.177(7) Uani 1 1 d G U . . .
C14A C 0.2528(7) 0.0366(3) 0.7573(3) 0.167(7) Uani 1 1 d G U . . .
H14A H 0.2426 0.0069 0.7489 0.201 Uiso 1 1 calc R U . . .
C13A C 0.3158(7) 0.0472(4) 0.7656(3) 0.174(7) Uani 1 1 d G U . . .
H13A H 0.3488 0.0243 0.7641 0.208 Uiso 1 1 calc R U . . .
C12A C 0.3329(6) 0.0915(4) 0.7762(3) 0.158(6) Uani 1 1 d G U . . .
H12B H 0.3771 0.0984 0.7810 0.190 Uiso 1 1 calc R U . . .
C11A C 0.2856(6) 0.1250(3) 0.7797(3) 0.153(6) Uani 1 1 d G U . . .
C19A C 0.2186(6) 0.1136(2) 0.77437(18) 0.146(5) Uani 1 1 d G U . . .
C20A C 0.0590(18) 0.1711(8) 0.7747(7) 0.151(12) Uani 1 1 d . . . . .
N6A N 0.1345(6) 0.2954(3) 0.7931(3) 0.160(9) Uani 1 1 d G . . . .
C28A C 0.1629(6) 0.3349(4) 0.7969(3) 0.139(7) Uani 1 1 d DG U . . .
C27A C 0.1312(7) 0.3753(3) 0.8089(3) 0.151(7) Uani 1 1 d G U . . .
H27B H 0.1541 0.4032 0.8098 0.181 Uiso 1 1 calc R U . . .
C26A C 0.0655(7) 0.3728(2) 0.8191(3) 0.147(7) Uani 1 1 d DG U . . .
C25A C 0.0331(6) 0.3303(2) 0.8181(2) 0.167(7) Uani 1 1 d DG U . . .
C24A C -0.0326(6) 0.3239(4) 0.8301(4) 0.177(8) Uani 1 1 d G U . . .
H24B H -0.0573 0.3486 0.8405 0.213 Uiso 1 1 calc R U . . .
C23A C -0.0607(6) 0.2822(4) 0.8269(4) 0.183(8) Uani 1 1 d G U . . .
H23A H -0.1044 0.2779 0.8363 0.219 Uiso 1 1 calc R U . . .
C22A C -0.0262(7) 0.2455(3) 0.8097(4) 0.173(9) Uani 1 1 d G U . . .
H22A H -0.0471 0.2172 0.8070 0.208 Uiso 1 1 calc R U . . .
C21A C 0.0379(7) 0.2507(2) 0.7969(3) 0.149(7) Uani 1 1 d G U . . .
C29A C 0.0698(6) 0.2930(2) 0.8031(2) 0.153(7) Uani 1 1 d G U . . .
C30A C 0.2324(6) 0.3403(7) 0.7814(5) 0.148(10) Uani 1 1 d D . . . .
N8A N 0.3302(10) 0.2562(5) 0.7312(4) 0.126(6) Uani 1 1 d G . . . .
C31A C 0.3207(10) 0.2968(6) 0.7510(4) 0.127(8) Uani 1 1 d G . . . .
C32A C 0.3734(14) 0.3244(4) 0.7583(4) 0.152(10) Uani 1 1 d G . . . .
H32A H 0.3669 0.3522 0.7719 0.182 Uiso 1 1 calc R U . . .
C33A C 0.4356(11) 0.3112(7) 0.7458(5) 0.141(9) Uani 1 1 d G . . . .
H33B H 0.4716 0.3301 0.7508 0.170 Uiso 1 1 calc R U . . .
C34A C 0.4451(9) 0.2706(8) 0.7260(5) 0.176(12) Uani 1 1 d G . . . .
H34A H 0.4876 0.2616 0.7174 0.212 Uiso 1 1 calc R U . . .
C35A C 0.3924(11) 0.2431(5) 0.7187(4) 0.147(9) Uani 1 1 d G . . . .
C36A C 0.446(2) 0.1773(9) 0.6856(6) 0.146(11) Uani 1 1 d . . . . .
C37A C 0.1403(10) 0.0138(6) 0.6304(6) 0.144(6) Uani 1 1 d D U . . .
C38A C -0.113(2) 0.2130(5) 0.6941(8) 0.150(10) Uani 1 1 d D . . . .
C39A C 0.3269(10) 0.4263(6) 0.6918(4) 0.080(4) Uani 1 1 d . . . . .
C40A C 0.4898(16) 0.2023(5) 0.5780(6) 0.121(7) Uani 1 1 d D . . . .
C41A C 0.1212(16) 0.1085(6) 0.5485(5) 0.117(7) Uani 1 1 d . . . . .
C42A C -0.0407(11) 0.3180(5) 0.5971(4) 0.082(4) Uani 1 1 d . . . . .
N30A N 0.0494(7) 0.3700(3) 0.5948(3) 0.069(3) Uani 1 1 d . . . . .
C43A C -0.0143(8) 0.3659(5) 0.6000(4) 0.068(4) Uani 1 1 d . . . . .
C44A C -0.0586(8) 0.3990(5) 0.6110(4) 0.081(4) Uani 1 1 d . . . . .
H44A H -0.1033 0.3923 0.6152 0.097 Uiso 1 1 calc R U . . .
C45A C -0.0349(9) 0.4431(6) 0.6158(5) 0.094(5) Uani 1 1 d . . . . .
C46A C 0.0310(9) 0.4506(5) 0.6118(4) 0.081(4) Uani 1 1 d . U . . .
C47A C 0.0582(9) 0.4961(5) 0.6167(5) 0.091(4) Uani 1 1 d . U . . .
H47A H 0.0316 0.5215 0.6234 0.109 Uiso 1 1 calc R U . . .
C48A C 0.1231(9) 0.4998(5) 0.6112(5) 0.091(4) Uani 1 1 d . U . . .
H48A H 0.1417 0.5285 0.6159 0.109 Uiso 1 1 calc R U . . .
C49A C 0.1646(9) 0.4656(5) 0.5995(4) 0.090(4) Uani 1 1 d . U . . .
H49A H 0.2097 0.4712 0.5957 0.109 Uiso 1 1 calc R U . . .
C50A C 0.1396(8) 0.4220(5) 0.5930(5) 0.077(4) Uani 1 1 d . U . . .
C51A C 0.0727(8) 0.4145(5) 0.6005(4) 0.078(4) Uani 1 1 d . . . . .
C52A C 0.2380(10) 0.3852(4) 0.5676(4) 0.079(4) Uani 1 1 d D . . . .
N32A N 0.2166(6) 0.3200(4) 0.5291(4) 0.082(3) Uani 1 1 d . U . . .
C53A C 0.2631(7) 0.3448(4) 0.5445(4) 0.073(3) Uani 1 1 d D U . . .
C54A C 0.3314(7) 0.3400(5) 0.5384(4) 0.080(4) Uani 1 1 d . U . . .
H54A H 0.3611 0.3611 0.5488 0.097 Uiso 1 1 calc R U . . .
C55A C 0.3533(7) 0.3012(5) 0.5155(4) 0.073(3) Uani 1 1 d . U . . .
C56A C 0.3058(7) 0.2717(5) 0.5035(4) 0.072(3) Uani 1 1 d . U . . .
C57A C 0.3258(9) 0.2320(5) 0.4824(5) 0.093(4) Uani 1 1 d . U . . .
H57A H 0.3705 0.2247 0.4786 0.111 Uiso 1 1 calc R U . . .
C58A C 0.2763(10) 0.2039(6) 0.4673(5) 0.101(4) Uani 1 1 d . U . . .
H58A H 0.2879 0.1766 0.4541 0.121 Uiso 1 1 calc R U . . .
C59A C 0.2115(9) 0.2159(5) 0.4719(4) 0.091(4) Uani 1 1 d . U . . .
H59A H 0.1792 0.1961 0.4624 0.110 Uiso 1 1 calc R U . . .
C60A C 0.1913(9) 0.2577(5) 0.4905(4) 0.076(3) Uani 1 1 d . U . . .
C61A C 0.2405(7) 0.2821(5) 0.5067(4) 0.072(3) Uani 1 1 d . U . . .
C62A C 0.0748(7) 0.2550(6) 0.4796(5) 0.086(5) Uani 1 1 d D . . . .
N34A N 0.0266(7) 0.3301(4) 0.4842(3) 0.088(3) Uani 1 1 d . U . . .
C63A C 0.0137(7) 0.2841(5) 0.4808(4) 0.090(4) Uani 1 1 d D U . . .
C64A C -0.0492(9) 0.2676(6) 0.4793(5) 0.097(4) Uani 1 1 d . U . . .
H64A H -0.0553 0.2361 0.4748 0.116 Uiso 1 1 calc R U . . .
C65A C -0.1014(11) 0.2946(6) 0.4840(5) 0.110(5) Uani 1 1 d . U . . .
C66A C -0.0892(9) 0.3445(6) 0.4861(5) 0.098(4) Uani 1 1 d . U . . .
C67A C -0.1431(10) 0.3754(7) 0.4898(6) 0.121(5) Uani 1 1 d . U . . .
H67A H -0.1870 0.3656 0.4897 0.146 Uiso 1 1 calc R U . . .
C68A C -0.1265(11) 0.4211(7) 0.4938(6) 0.121(6) Uani 1 1 d . U . . .
H68A H -0.1600 0.4429 0.4985 0.145 Uiso 1 1 calc R U . . .
C69A C -0.0652(10) 0.4350(7) 0.4910(5) 0.107(5) Uani 1 1 d . U . . .
H69A H -0.0566 0.4667 0.4919 0.128 Uiso 1 1 calc R U . . .
C70A C -0.0186(11) 0.4075(6) 0.4874(5) 0.094(4) Uani 1 1 d . U . . .
C71A C -0.0250(9) 0.3577(6) 0.4858(4) 0.093(4) Uani 1 1 d . U . . .
N10A N 0.3590(13) 0.1262(7) 0.6688(5) 0.152(6) Uani 1 1 d . U . . .
N11A N 0.2754(12) 0.0818(6) 0.6552(5) 0.145(5) Uani 1 1 d . U . . .
C1B C 0.4223(17) 0.1344(9) 0.6710(6) 0.140(7) Uani 1 1 d . U . . .
C2B C 0.4647(16) 0.1030(8) 0.6588(6) 0.156(7) Uani 1 1 d . U . . .
H2B H 0.5095 0.1103 0.6599 0.187 Uiso 1 1 calc R U . . .
C3B C 0.4511(17) 0.0642(9) 0.6458(6) 0.156(6) Uani 1 1 d . U . . .
C4B C 0.3831(17) 0.0491(9) 0.6450(6) 0.156(6) Uani 1 1 d . U . . .
C5B C 0.3608(16) 0.0092(9) 0.6339(6) 0.153(7) Uani 1 1 d . U . . .
H5B H 0.3890 -0.0153 0.6272 0.183 Uiso 1 1 calc R U . . .
C6B C 0.2916(15) 0.0056(8) 0.6325(5) 0.141(7) Uani 1 1 d . U . . .
H6B H 0.2725 -0.0217 0.6240 0.169 Uiso 1 1 calc R U . . .
C7B C 0.2512(17) 0.0431(7) 0.6439(6) 0.134(6) Uani 1 1 d . U . . .
C8B C 0.3420(17) 0.0873(9) 0.6568(6) 0.145(6) Uani 1 1 d . U . . .
N13A N 0.0617(12) 0.0704(7) 0.6486(5) 0.144(5) Uani 1 1 d . U . . .
N14A N -0.0061(11) 0.1277(6) 0.6692(5) 0.137(5) Uani 1 1 d . U . . .
C9B C 0.0697(9) 0.0276(7) 0.6348(6) 0.130(6) Uani 1 1 d D U . . .
C10B C 0.0233(15) -0.0002(9) 0.6263(7) 0.145(7) Uani 1 1 d . U . . .
H10B H 0.0329 -0.0294 0.6161 0.174 Uiso 1 1 calc R U . . .
C11B C -0.0379(15) 0.0134(8) 0.6325(6) 0.134(6) Uani 1 1 d . U . . .
C12B C -0.0508(14) 0.0587(8) 0.6485(6) 0.137(6) Uani 1 1 d . U . . .
C13B C -0.1175(14) 0.0747(8) 0.6583(7) 0.157(7) Uani 1 1 d . U . . .
H13B H -0.1540 0.0556 0.6551 0.188 Uiso 1 1 calc R U . . .
C14B C -0.1253(13) 0.1191(8) 0.6727(6) 0.153(7) Uani 1 1 d . U . . .
H14B H -0.1666 0.1314 0.6803 0.183 Uiso 1 1 calc R U . . .
C15B C -0.0687(16) 0.1435(9) 0.6748(7) 0.146(7) Uani 1 1 d . U . . .
C16B C -0.0006(15) 0.0832(8) 0.6542(6) 0.129(5) Uani 1 1 d . U . . .
N17A N -0.0172(5) 0.3174(4) 0.7037(3) 0.113(5) Uani 1 1 d G . . . .
N16A N -0.0376(7) 0.2733(4) 0.6977(3) 0.114(5) Uani 1 1 d G . . . .
C17B C -0.1021(8) 0.2615(4) 0.7057(4) 0.110(6) Uani 1 1 d DG . . . .
C18B C -0.1462(5) 0.2938(6) 0.7197(4) 0.146(8) Uani 1 1 d G . . . .
H18B H -0.1902 0.2857 0.7251 0.175 Uiso 1 1 calc R U . . .
C19B C -0.1257(7) 0.3379(5) 0.7257(4) 0.128(7) Uani 1 1 d G . . . .
H19B H -0.1559 0.3600 0.7353 0.153 Uiso 1 1 calc R U . . .
C20B C -0.0613(8) 0.3497(3) 0.7177(3) 0.103(5) Uani 1 1 d G . . . .
N18A N 0.0291(6) 0.3959(3) 0.7182(3) 0.097(4) Uani 1 1 d G . . . .
C21B C -0.0374(6) 0.3926(3) 0.7258(3) 0.095(5) Uani 1 1 d G . . . .
C22B C -0.0727(5) 0.4304(4) 0.7385(4) 0.107(6) Uani 1 1 d G . . . .
H22B H -0.1181 0.4281 0.7437 0.128 Uiso 1 1 calc R U . . .
C23B C -0.0413(6) 0.4714(3) 0.7435(3) 0.102(5) Uani 1 1 d G . . . .
H23B H -0.0654 0.4972 0.7522 0.122 Uiso 1 1 calc R U . . .
C24B C 0.0252(6) 0.4747(3) 0.7359(3) 0.089(5) Uani 1 1 d G . . . .
H24C H 0.0466 0.5027 0.7393 0.107 Uiso 1 1 calc R U . . .
C25B C 0.0605(5) 0.4369(4) 0.7232(3) 0.084(4) Uani 1 1 d G . . . .
N20A N 0.2195(5) 0.3966(2) 0.6890(2) 0.083(3) Uani 1 1 d G . . . .
N19A N 0.1529(5) 0.3998(3) 0.6966(3) 0.083(3) Uani 1 1 d G . . . .
C26B C 0.1267(5) 0.4379(3) 0.7149(3) 0.077(4) Uani 1 1 d G . . . .
C27B C 0.1671(6) 0.4730(3) 0.7256(3) 0.092(5) Uani 1 1 d G . . . .
H27C H 0.1492 0.4991 0.7382 0.110 Uiso 1 1 calc R U . . .
C28B C 0.2337(6) 0.4699(3) 0.7180(3) 0.098(5) Uani 1 1 d G . . . .
H28B H 0.2613 0.4938 0.7253 0.117 Uiso 1 1 calc R U . . .
C29B C 0.2599(5) 0.4317(3) 0.6997(3) 0.077(4) Uani 1 1 d G . . . .
N22A N 0.3983(8) 0.3286(4) 0.6380(4) 0.096(3) Uani 1 1 d . U . . .
N23A N 0.4468(8) 0.2674(4) 0.6082(4) 0.105(4) Uani 1 1 d . U . . .
C30B C 0.4032(11) 0.3684(6) 0.6566(5) 0.097(4) Uani 1 1 d . U . . .
C31B C 0.4609(10) 0.3890(6) 0.6638(5) 0.105(5) Uani 1 1 d . U . . .
H31B H 0.4604 0.4168 0.6778 0.126 Uiso 1 1 calc R U . . .
C32B C 0.5198(11) 0.3707(6) 0.6515(5) 0.110(5) Uani 1 1 d . U . . .
H32B H 0.5601 0.3853 0.6553 0.132 Uiso 1 1 calc R U . . .
C33B C 0.5148(10) 0.3265(5) 0.6318(5) 0.096(4) Uani 1 1 d . U . . .
C34B C 0.5726(10) 0.3036(7) 0.6170(6) 0.109(5) Uani 1 1 d . U . . .
C35B C 0.5633(12) 0.2623(7) 0.6002(6) 0.120(5) Uani 1 1 d . U . . .
H35B H 0.5991 0.2446 0.5908 0.144 Uiso 1 1 calc R U . . .
C36B C 0.5008(12) 0.2474(4) 0.5974(5) 0.101(5) Uani 1 1 d D U . . .
C37B C 0.4524(10) 0.3103(6) 0.6261(5) 0.095(4) Uani 1 1 d . U . . .
N25A N 0.3308(11) 0.1588(4) 0.5658(4) 0.090(4) Uani 1 1 d . . . . .
N26A N 0.2308(12) 0.1329(4) 0.5568(4) 0.107(6) Uani 1 1 d . . . . .
C38B C 0.3930(15) 0.1537(6) 0.5627(5) 0.109(7) Uani 1 1 d . . . . .
C39B C 0.4274(12) 0.1150(6) 0.5479(5) 0.120(7) Uani 1 1 d . . . . .
H39B H 0.4735 0.1133 0.5468 0.144 Uiso 1 1 calc R U . . .
C40B C 0.3905(17) 0.0815(7) 0.5360(5) 0.122(8) Uani 1 1 d . . . . .
H40B H 0.4105 0.0552 0.5251 0.146 Uiso 1 1 calc R U . . .
C41B C 0.3224(16) 0.0842(5) 0.5393(5) 0.107(7) Uani 1 1 d . . . . .
C42B C 0.2801(15) 0.0483(7) 0.5295(6) 0.128(9) Uani 1 1 d . . . . .
C43B C 0.2159(14) 0.0557(5) 0.5337(5) 0.114(7) Uani 1 1 d . . . . .
H43B H 0.1857 0.0329 0.5275 0.137 Uiso 1 1 calc R U . . .
C44B C 0.1943(13) 0.0993(7) 0.5478(5) 0.105(6) Uani 1 1 d . . . . .
C45B C 0.2972(13) 0.1236(6) 0.5535(5) 0.097(5) Uani 1 1 d . . . . .
N28A N 0.0496(6) 0.2165(4) 0.5754(3) 0.097(4) Uani 1 1 d G . . . .
C46B C 0.0469(7) 0.1712(4) 0.5649(3) 0.117(7) Uani 1 1 d G . . . .
C47B C -0.0129(9) 0.1500(3) 0.5623(4) 0.128(7) Uani 1 1 d G . . . .
H47B H -0.0147 0.1191 0.5551 0.154 Uiso 1 1 calc R U . . .
C48B C -0.0699(7) 0.1742(6) 0.5702(4) 0.142(9) Uani 1 1 d G . . . .
H48B H -0.1108 0.1598 0.5684 0.171 Uiso 1 1 calc R U . . .
C49B C -0.0672(7) 0.2195(6) 0.5806(4) 0.126(7) Uani 1 1 d G . . . .
H49B H -0.1062 0.2360 0.5860 0.151 Uiso 1 1 calc R U . . .
C50B C -0.0074(8) 0.2407(3) 0.5832(3) 0.106(6) Uani 1 1 d G . . . .
N1C N 0.3369(10) 0.2575(7) 0.3814(4) 0.102(5) Uani 1 1 d . . . . .
O1C O 0.3915(9) 0.2740(4) 0.3872(4) 0.118(4) Uani 1 1 d . . . . .
O2C O 0.3389(7) 0.2170(5) 0.3716(4) 0.115(4) Uani 1 1 d . . . . .
N3C N 0.2024(10) 0.1627(5) 0.3040(4) 0.110(5) Uani 1 1 d . . . . .
H3C H 0.2372 0.1786 0.3089 0.132 Uiso 1 1 calc R U . . .
O3C O 0.0949(9) 0.1637(5) 0.3096(5) 0.141(5) Uani 1 1 d . . . . .
O4C O 0.4942(10) 0.1612(4) 0.2624(4) 0.148(6) Uani 1 1 d . . . . .
N5C N 0.4176(9) 0.2112(5) 0.2788(5) 0.120(5) Uani 1 1 d . . . . .
H5C H 0.3753 0.2159 0.2791 0.144 Uiso 1 1 calc R U . . .
O5C O 0.2255(8) 0.3714(4) 0.2874(4) 0.148(6) Uani 1 1 d . . . . .
O6C O 0.0083(9) 0.1759(7) 0.1867(5) 0.174(7) Uani 1 1 d D . . . .
N7C N 0.2333(10) 0.2993(5) 0.2612(4) 0.129(6) Uani 1 1 d . . . . .
H7C H 0.2619 0.2778 0.2558 0.155 Uiso 1 1 calc R U . . .
O7C O 0.3799(10) -0.0184(4) 0.1037(4) 0.182(8) Uani 1 1 d . . . . .
O8C O 0.6904(11) 0.2102(8) 0.1859(8) 0.237(12) Uani 1 1 d . . . . .
N9C N 0.1130(12) 0.1931(7) 0.2010(5) 0.146(7) Uani 1 1 d . . . . .
H9C H 0.1533 0.1845 0.1956 0.175 Uiso 1 1 calc R U . . .
O9C O 0.1379(7) 0.4551(4) 0.2067(4) 0.128(4) Uani 1 1 d . . . . .
O10C O -0.0081(10) 0.1786(5) 0.0736(5) 0.162(6) Uani 1 1 d . . . . .
O11C O 0.4613(8) 0.0857(4) 0.0355(4) 0.133(5) Uani 1 1 d . . . . .
N12C N 0.3473(14) 0.0452(7) 0.1372(6) 0.158(9) Uani 1 1 d . . . . .
H12C H 0.3630 0.0693 0.1487 0.190 Uiso 1 1 calc R U . . .
O12C O 0.6186(7) 0.3200(4) 0.0992(4) 0.111(4) Uani 1 1 d . . . . .
O13C O 0.2319(6) 0.4175(4) 0.0830(3) 0.099(3) Uani 1 1 d . . . . .
O14C O 0.4451(7) 0.2186(3) -0.0384(3) 0.113(4) Uani 1 1 d . . . . .
N15C N 0.5833(13) 0.1934(7) 0.1847(6) 0.156(8) Uani 1 1 d . . . . .
H15C H 0.5455 0.2063 0.1900 0.188 Uiso 1 1 calc R U . . .
O15C O 0.4279(8) 0.4144(4) -0.0512(4) 0.136(5) Uani 1 1 d . . . . .
O16C O 0.4390(8) 0.4534(4) 0.0045(4) 0.135(5) Uani 1 1 d . . . . .
N18C N 0.4780(8) 0.4010(5) 0.2172(4) 0.085(4) Uani 1 1 d . . . . .
N19C N 0.3542(8) 0.4046(4) 0.1984(4) 0.084(3) Uani 1 1 d . . . . .
N20C N 0.2939(9) 0.4024(4) 0.1923(3) 0.077(3) Uani 1 1 d . . . . .
N21C N 0.1675(7) 0.3883(5) 0.1746(4) 0.100(4) Uani 1 1 d . . . . .
H21C H 0.2016 0.3715 0.1683 0.121 Uiso 1 1 calc R U . . .
N24C N 0.1023(11) 0.1940(4) 0.0809(4) 0.118(5) Uani 1 1 d . . . . .
H24D H 0.1260 0.2147 0.0923 0.141 Uiso 1 1 calc R U . . .
N27C N 0.4323(9) 0.1584(4) 0.0565(4) 0.108(5) Uani 1 1 d . . . . .
H27D H 0.3980 0.1760 0.0603 0.130 Uiso 1 1 calc R U . . .
N29C N 0.5176(8) 0.2936(4) 0.0871(3) 0.098(4) Uani 1 1 d . . . . .
H29C H 0.4761 0.3013 0.0862 0.118 Uiso 1 1 calc R U . . .
N31C N 0.3362(8) 0.3900(4) 0.0788(3) 0.078(3) Uani 1 1 d . . . . .
H31C H 0.3587 0.3653 0.0732 0.093 Uiso 1 1 calc R U . . .
N33C N 0.3842(9) 0.2734(4) -0.0084(4) 0.084(4) Uani 1 1 d . . . . .
H33C H 0.3894 0.2982 0.0054 0.100 Uiso 1 1 calc R U . . .
N35C N 0.4577(10) 0.4257(5) -0.0209(5) 0.117(5) Uani 1 1 d . . . . .
N2C N 0.2123(7) 0.2330(4) 0.3488(4) 0.089(3) Uani 1 1 d . U . . .
C8C C 0.1542(10) 0.2239(4) 0.3393(4) 0.091(4) Uani 1 1 d D U . . .
C7C C 0.0975(9) 0.2440(6) 0.3474(5) 0.101(4) Uani 1 1 d . U . . .
H7C1 H 0.0569 0.2315 0.3402 0.121 Uiso 1 1 calc R U . . .
C6C C 0.1032(10) 0.2887(7) 0.3691(4) 0.104(4) Uani 1 1 d . U . . .
C5C C 0.1640(10) 0.3000(5) 0.3789(4) 0.087(4) Uani 1 1 d . U . . .
C4C C 0.1719(12) 0.3393(6) 0.4013(5) 0.119(5) Uani 1 1 d . U . . .
H4C H 0.1346 0.3567 0.4087 0.143 Uiso 1 1 calc R U . . .
C3C C 0.2315(12) 0.3532(6) 0.4125(5) 0.115(5) Uani 1 1 d . U . . .
H3C1 H 0.2357 0.3817 0.4249 0.138 Uiso 1 1 calc R U . . .
C2C C 0.2876(11) 0.3257(5) 0.4061(4) 0.109(5) Uani 1 1 d . U . . .
H2C H 0.3290 0.3347 0.4155 0.130 Uiso 1 1 calc R U . . .
C1C C 0.2803(10) 0.2828(5) 0.3845(4) 0.084(4) Uani 1 1 d . U . . .
C9C C 0.2204(9) 0.2725(5) 0.3719(4) 0.085(4) Uani 1 1 d . U . . .
C10C C 0.1481(19) 0.1812(5) 0.3152(5) 0.122(8) Uani 1 1 d D . . . .
N4C N 0.3255(5) 0.1441(2) 0.2758(2) 0.106(4) Uani 1 1 d G U . . .
C18C C 0.3862(5) 0.1339(3) 0.2663(3) 0.110(5) Uani 1 1 d DG U . . .
C17C C 0.4089(5) 0.0906(3) 0.2548(3) 0.146(6) Uani 1 1 d G U . . .
H17C H 0.4538 0.0849 0.2495 0.175 Uiso 1 1 calc R U . . .
C16C C 0.3632(5) 0.0566(3) 0.2517(3) 0.147(6) Uani 1 1 d G U . . .
C15C C 0.2963(5) 0.06653(19) 0.2591(2) 0.132(5) Uani 1 1 d G U . . .
C14C C 0.2462(6) 0.0349(2) 0.2545(3) 0.150(6) Uani 1 1 d G U . . .
H14C H 0.2562 0.0054 0.2450 0.180 Uiso 1 1 calc R U . . .
C13C C 0.1831(5) 0.0467(3) 0.2636(3) 0.155(6) Uani 1 1 d G U . . .
H13C H 0.1495 0.0257 0.2591 0.186 Uiso 1 1 calc R U . . .
C12C C 0.1670(5) 0.0894(4) 0.2796(3) 0.131(5) Uani 1 1 d G U . . .
H12D H 0.1231 0.0965 0.2865 0.157 Uiso 1 1 calc R U . . .
C11C C 0.2149(5) 0.1209(3) 0.2853(3) 0.114(5) Uani 1 1 d G U . . .
C19C C 0.2807(5) 0.11063(19) 0.27284(17) 0.111(4) Uani 1 1 d G U . . .
C20C C 0.4362(9) 0.1712(6) 0.2671(6) 0.123(7) Uani 1 1 d D . . . .
N6C N 0.3540(10) 0.2934(4) 0.2836(4) 0.107(4) Uani 1 1 d . U . . .
C28C C 0.3292(9) 0.3324(5) 0.2893(5) 0.108(5) Uani 1 1 d D U . . .
C27C C 0.3555(13) 0.3708(6) 0.3058(6) 0.123(6) Uani 1 1 d . U . . .
H27E H 0.3298 0.3973 0.3105 0.147 Uiso 1 1 calc R U . . .
C26C C 0.4175(14) 0.3685(6) 0.3146(6) 0.118(5) Uani 1 1 d . U . . .
C25C C 0.4540(13) 0.3271(5) 0.3085(6) 0.116(5) Uani 1 1 d . U . . .
C24C C 0.5218(12) 0.3232(6) 0.3153(6) 0.121(5) Uani 1 1 d . U . . .
H24E H 0.5458 0.3490 0.3227 0.145 Uiso 1 1 calc R U . . .
C23C C 0.5534(13) 0.2805(6) 0.3110(6) 0.138(6) Uani 1 1 d . U . . .
H23C H 0.5982 0.2765 0.3177 0.166 Uiso 1 1 calc R U . . .
C22C C 0.5187(13) 0.2449(6) 0.2969(6) 0.121(6) Uani 1 1 d . U . . .
H22C H 0.5406 0.2171 0.2912 0.145 Uiso 1 1 calc R U . . .
C21C C 0.4551(13) 0.2487(6) 0.2910(6) 0.116(5) Uani 1 1 d . U . . .
C29C C 0.4185(12) 0.2904(5) 0.2912(5) 0.103(4) Uani 1 1 d . U . . .
C30C C 0.2574(9) 0.3369(6) 0.2801(5) 0.128(8) Uani 1 1 d D . . . .
N8C N 0.1672(7) 0.2498(4) 0.2315(3) 0.126(5) Uani 1 1 d G U . . .
C31C C 0.1712(8) 0.2916(4) 0.2499(4) 0.149(7) Uani 1 1 d G U . . .
C32C C 0.1149(10) 0.3167(4) 0.2577(3) 0.154(9) Uani 1 1 d G U . . .
H32C H 0.1176 0.3452 0.2703 0.185 Uiso 1 1 calc R U . . .
C33C C 0.0547(8) 0.3000(6) 0.2469(4) 0.189(10) Uani 1 1 d G U . . .
H33D H 0.0162 0.3172 0.2522 0.227 Uiso 1 1 calc R U . . .
C34C C 0.0507(7) 0.2583(6) 0.2285(4) 0.143(6) Uani 1 1 d G U . . .
H34C H 0.0095 0.2469 0.2212 0.171 Uiso 1 1 calc R U . . .
C35C C 0.1070(8) 0.2332(4) 0.2208(3) 0.139(7) Uani 1 1 d G U . . .
C36C C 0.0670(10) 0.1643(9) 0.1885(8) 0.154(12) Uani 1 1 d D . . . .
C37C C 0.3940(17) 0.0172(9) 0.1214(7) 0.138(7) Uani 1 1 d . U . . .
C38C C 0.6332(16) 0.2167(5) 0.1891(7) 0.139(9) Uani 1 1 d D . . . .
C39C C 0.1830(14) 0.4300(6) 0.1954(5) 0.105(6) Uani 1 1 d . . . . .
C40C C 0.0402(13) 0.2016(4) 0.0820(5) 0.097(6) Uani 1 1 d D . . . .
C41C C 0.4172(9) 0.1120(6) 0.0445(5) 0.131(8) Uani 1 1 d D . . . .
C42C C 0.5610(9) 0.3251(3) 0.0954(4) 0.078(4) Uani 1 1 d D . . . .
N30C N 0.4648(5) 0.37668(17) 0.0958(2) 0.081(3) Uani 1 1 d G . . . .
C43C C 0.5278(5) 0.3707(2) 0.1008(2) 0.084(4) Uani 1 1 d DG . . . .
C44C C 0.5721(4) 0.4055(3) 0.1089(2) 0.112(6) Uani 1 1 d G . . . .
H44C H 0.6174 0.3993 0.1109 0.134 Uiso 1 1 calc R U . . .
C45C C 0.5468(4) 0.4491(3) 0.1136(2) 0.090(5) Uani 1 1 d G . . . .
C46C C 0.4785(4) 0.45693(18) 0.11119(16) 0.083(4) Uani 1 1 d G . . . .
C47C C 0.4482(5) 0.49940(17) 0.1178(2) 0.075(4) Uani 1 1 d G . . . .
H47C H 0.4735 0.5245 0.1254 0.090 Uiso 1 1 calc R U . . .
C48C C 0.3823(5) 0.5045(2) 0.1134(3) 0.097(5) Uani 1 1 d G . . . .
H48C H 0.3621 0.5328 0.1193 0.116 Uiso 1 1 calc R U . . .
C49C C 0.3437(4) 0.4686(3) 0.1003(3) 0.090(5) Uani 1 1 d G . . . .
H49C H 0.2982 0.4732 0.0967 0.108 Uiso 1 1 calc R U . . .
C50C C 0.3717(4) 0.4268(2) 0.0928(2) 0.082(4) Uani 1 1 d G . . . .
C51C C 0.4400(4) 0.41958(16) 0.10035(15) 0.084(5) Uani 1 1 d G . . . .
C52C C 0.2699(11) 0.3884(4) 0.0731(3) 0.074(4) Uani 1 1 d D . . . .
N32C N 0.2978(8) 0.3230(4) 0.0324(4) 0.089(4) Uani 1 1 d . . . . .
C53C C 0.2498(11) 0.3483(4) 0.0486(4) 0.097(5) Uani 1 1 d D . . . .
C54C C 0.1817(11) 0.3440(5) 0.0435(5) 0.095(5) Uani 1 1 d . . . . .
H54C H 0.1517 0.3653 0.0547 0.114 Uiso 1 1 calc R U . . .
C55C C 0.1605(10) 0.3070(6) 0.0213(5) 0.089(5) Uani 1 1 d . . . . .
C56C C 0.2085(11) 0.2771(6) 0.0067(4) 0.092(5) Uani 1 1 d . . . . .
C57C C 0.1907(11) 0.2354(6) -0.0151(5) 0.101(5) Uani 1 1 d . . . . .
H57C H 0.1465 0.2269 -0.0172 0.121 Uiso 1 1 calc R U . . .
C58C C 0.2390(13) 0.2097(5) -0.0319(5) 0.101(6) Uani 1 1 d . . . . .
H58C H 0.2266 0.1835 -0.0459 0.121 Uiso 1 1 calc R U . . .
C59C C 0.3079(11) 0.2192(4) -0.0301(5) 0.093(5) Uani 1 1 d . . . . .
H59C H 0.3410 0.2005 -0.0415 0.111 Uiso 1 1 calc R U . . .
C60C C 0.3202(10) 0.2600(5) -0.0091(4) 0.079(4) Uani 1 1 d . . . . .
C61C C 0.2748(9) 0.2855(6) 0.0104(5) 0.087(5) Uani 1 1 d . . . . .
C62C C 0.4432(10) 0.2564(6) -0.0247(5) 0.092(5) Uani 1 1 d . . . . .
N34C N 0.4839(4) 0.3314(3) -0.0191(2) 0.097(4) Uani 1 1 d G U . . .
C63C C 0.4961(5) 0.2875(2) -0.0223(3) 0.097(4) Uani 1 1 d G U . . .
C64C C 0.5588(6) 0.2675(2) -0.0249(3) 0.112(5) Uani 1 1 d G U . . .
H64C H 0.5645 0.2357 -0.0285 0.135 Uiso 1 1 calc R U . . .
C65C C 0.6118(5) 0.2959(3) -0.0222(3) 0.127(6) Uani 1 1 d G U . . .
C66C C 0.6015(4) 0.3432(3) -0.0161(2) 0.126(5) Uani 1 1 d G U . . .
C67C C 0.6522(4) 0.3741(4) -0.0108(3) 0.141(6) Uani 1 1 d G U . . .
H67C H 0.6961 0.3635 -0.0101 0.170 Uiso 1 1 calc R U . . .
C68C C 0.6381(6) 0.4194(3) -0.0065(3) 0.148(7) Uani 1 1 d G U . . .
H68C H 0.6725 0.4397 -0.0016 0.177 Uiso 1 1 calc R U . . .
C69C C 0.5737(6) 0.4367(2) -0.0093(3) 0.110(5) Uani 1 1 d G U . . .
H69C H 0.5653 0.4684 -0.0071 0.132 Uiso 1 1 calc R U . . .
C70C C 0.5229(5) 0.4075(2) -0.0153(2) 0.102(4) Uani 1 1 d G U . . .
C71C C 0.5360(4) 0.3593(2) -0.01658(16) 0.098(4) Uani 1 1 d G U . . .
N10C N 0.1615(12) 0.1209(7) 0.1682(5) 0.140(6) Uani 1 1 d . U . . .
N11C N 0.2529(12) 0.0796(6) 0.1510(5) 0.142(5) Uani 1 1 d . U . . .
C1D C 0.0978(16) 0.1266(9) 0.1694(6) 0.134(6) Uani 1 1 d . U . . .
C2D C 0.0533(16) 0.0958(10) 0.1528(7) 0.176(8) Uani 1 1 d . U . . .
H2D H 0.0081 0.1023 0.1500 0.211 Uiso 1 1 calc R U . . .
C3D C 0.0824(19) 0.0542(10) 0.1408(7) 0.166(7) Uani 1 1 d . U . . .
C4D C 0.1529(18) 0.0492(9) 0.1413(7) 0.155(6) Uani 1 1 d . U . . .
C5D C 0.1795(18) 0.0072(8) 0.1250(7) 0.163(8) Uani 1 1 d . U . . .
H5D H 0.1533 -0.0164 0.1155 0.196 Uiso 1 1 calc R U . . .
C6D C 0.2485(18) 0.0052(9) 0.1248(8) 0.169(9) Uani 1 1 d . U . . .
H6D H 0.2716 -0.0208 0.1156 0.203 Uiso 1 1 calc R U . . .
C7D C 0.2811(18) 0.0432(8) 0.1388(6) 0.139(7) Uani 1 1 d . U . . .
C8D C 0.1864(17) 0.0834(9) 0.1549(6) 0.142(6) Uani 1 1 d . U . . .
N13C N 0.4629(12) 0.0745(6) 0.1429(5) 0.134(5) Uani 1 1 d . U . . .
N14C N 0.5271(11) 0.1318(6) 0.1636(5) 0.135(5) Uani 1 1 d . U . . .
C9D C 0.4568(16) 0.0306(7) 0.1244(6) 0.129(6) Uani 1 1 d . U . . .
C10D C 0.5097(15) 0.0062(8) 0.1146(6) 0.139(7) Uani 1 1 d . U . . .
H10D H 0.5028 -0.0218 0.1017 0.167 Uiso 1 1 calc R U . . .
C11D C 0.5695(14) 0.0170(6) 0.1212(7) 0.150(8) Uani 1 1 d D U . . .
C12D C 0.5829(16) 0.0618(6) 0.1404(6) 0.159(7) Uani 1 1 d D U . . .
C13D C 0.6449(17) 0.0811(10) 0.1486(10) 0.194(10) Uani 1 1 d . U . . .
H13D H 0.6838 0.0647 0.1428 0.233 Uiso 1 1 calc R U . . .
C14D C 0.6476(10) 0.1208(8) 0.1637(7) 0.167(7) Uani 1 1 d D U . . .
H14D H 0.6876 0.1344 0.1700 0.201 Uiso 1 1 calc R U . . .
C15D C 0.5828(10) 0.1442(8) 0.1706(7) 0.143(7) Uani 1 1 d D U . . .
C16D C 0.5233(16) 0.0861(8) 0.1470(7) 0.135(6) Uani 1 1 d . U . . .
N17C N 0.5293(5) 0.3216(4) 0.2018(3) 0.118(5) Uani 1 1 d G . . . .
N16C N 0.5502(8) 0.2776(4) 0.1938(3) 0.115(5) Uani 1 1 d G . . . .
C17D C 0.6151(9) 0.2649(3) 0.1997(4) 0.124(7) Uani 1 1 d DG . . . .
C18D C 0.6590(6) 0.2961(6) 0.2137(4) 0.153(9) Uani 1 1 d G . . . .
H18D H 0.7033 0.2874 0.2178 0.183 Uiso 1 1 calc R U . . .
C19D C 0.6381(6) 0.3401(5) 0.2218(4) 0.124(6) Uani 1 1 d G . . . .
H19D H 0.6681 0.3614 0.2314 0.148 Uiso 1 1 calc R U . . .
C20D C 0.5732(7) 0.3528(3) 0.2159(3) 0.106(5) Uani 1 1 d DG . . . .
C21D C 0.5397(10) 0.3983(4) 0.2213(5) 0.095(5) Uani 1 1 d D . . . .
C22D C 0.5768(13) 0.4324(7) 0.2363(6) 0.132(7) Uani 1 1 d . . . . .
H22D H 0.6217 0.4278 0.2423 0.158 Uiso 1 1 calc R U . . .
C23D C 0.5444(18) 0.4750(7) 0.2425(5) 0.144(10) Uani 1 1 d . . . . .
H23D H 0.5675 0.5006 0.2511 0.173 Uiso 1 1 calc R U . . .
C24D C 0.4778(12) 0.4776(6) 0.2355(5) 0.102(6) Uani 1 1 d . . . . .
H24F H 0.4538 0.5048 0.2404 0.122 Uiso 1 1 calc R U . . .
C25D C 0.4475(11) 0.4401(5) 0.2212(4) 0.081(5) Uani 1 1 d . . . . .
C26D C 0.3768(10) 0.4423(5) 0.2159(4) 0.078(4) Uani 1 1 d . . . . .
C27D C 0.3371(12) 0.4766(6) 0.2258(5) 0.102(5) Uani 1 1 d . . . . .
H27F H 0.3550 0.5032 0.2366 0.123 Uiso 1 1 calc R U . . .
C28D C 0.2717(12) 0.4743(6) 0.2210(6) 0.107(6) Uani 1 1 d . . . . .
H28D H 0.2420 0.4971 0.2297 0.129 Uiso 1 1 calc R U . . .
C29D C 0.2520(11) 0.4339(7) 0.2015(5) 0.097(5) Uani 1 1 d . . . . .
N22C N 0.1184(4) 0.3311(3) 0.1458(3) 0.108(5) Uani 1 1 d G . . . .
N23C N 0.0768(6) 0.2693(2) 0.1158(3) 0.111(5) Uani 1 1 d G . . . .
C30D C 0.1096(5) 0.3709(3) 0.1632(3) 0.091(5) Uani 1 1 d G . . . .
C31D C 0.0497(6) 0.3913(2) 0.1715(3) 0.103(5) Uani 1 1 d G . . . .
H31D H 0.0469 0.4195 0.1847 0.124 Uiso 1 1 calc R U . . .
C32D C -0.0055(5) 0.3693(3) 0.1599(3) 0.099(5) Uani 1 1 d G . . . .
H32D H -0.0474 0.3815 0.1659 0.119 Uiso 1 1 calc R U . . .
C33D C 0.0013(4) 0.3281(2) 0.1390(2) 0.107(5) Uani 1 1 d G . . . .
C34D C -0.0516(5) 0.3035(3) 0.1224(3) 0.118(6) Uani 1 1 d G . . . .
C35D C -0.0391(6) 0.2634(3) 0.1041(3) 0.136(8) Uani 1 1 d G . . . .
H35D H -0.0737 0.2465 0.0934 0.164 Uiso 1 1 calc R U . . .
C36D C 0.0268(7) 0.2467(2) 0.1012(3) 0.112(6) Uani 1 1 d DG . . . .
C37D C 0.0643(4) 0.3093(2) 0.13354(18) 0.112(6) Uani 1 1 d G . . . .
N25C N 0.2003(11) 0.1623(5) 0.0671(5) 0.120(5) Uani 1 1 d . U . . .
N26C N 0.3086(10) 0.1354(4) 0.0566(4) 0.111(4) Uani 1 1 d . U . . .
C38D C 0.1366(14) 0.1588(6) 0.0647(6) 0.120(5) Uani 1 1 d . U . . .
C39D C 0.1065(12) 0.1185(5) 0.0499(5) 0.129(5) Uani 1 1 d . U . . .
H39D H 0.0605 0.1155 0.0495 0.154 Uiso 1 1 calc R U . . .
C40D C 0.1473(13) 0.0849(5) 0.0367(5) 0.116(5) Uani 1 1 d . U . . .
H40D H 0.1290 0.0584 0.0261 0.140 Uiso 1 1 calc R U . . .
C41D C 0.2187(14) 0.0884(6) 0.0382(5) 0.122(5) Uani 1 1 d . U . . .
C42D C 0.2633(13) 0.0540(5) 0.0280(5) 0.116(5) Uani 1 1 d . U . . .
C43D C 0.3294(13) 0.0620(6) 0.0297(5) 0.119(5) Uani 1 1 d . U . . .
H43D H 0.3613 0.0403 0.0217 0.143 Uiso 1 1 calc R U . . .
C44D C 0.3451(9) 0.1032(5) 0.0436(5) 0.103(5) Uani 1 1 d D U . . .
C45D C 0.2442(13) 0.1293(5) 0.0542(5) 0.107(4) Uani 1 1 d . U . . .
N28C N 0.4813(7) 0.2232(4) 0.0724(3) 0.112(5) Uani 1 1 d G . . . .
C46D C 0.4877(7) 0.1778(4) 0.0626(3) 0.107(6) Uani 1 1 d G . . . .
C47D C 0.5491(8) 0.1576(3) 0.0602(4) 0.129(8) Uani 1 1 d G . . . .
H47D H 0.5535 0.1265 0.0535 0.154 Uiso 1 1 calc R U . . .
C48D C 0.6041(7) 0.1829(5) 0.0677(4) 0.156(10) Uani 1 1 d G . . . .
H48D H 0.6461 0.1691 0.0661 0.187 Uiso 1 1 calc R U . . .
C49D C 0.5977(7) 0.2283(5) 0.0775(4) 0.111(6) Uani 1 1 d G . . . .
H49D H 0.6352 0.2456 0.0826 0.133 Uiso 1 1 calc R U . . .
C50D C 0.5362(8) 0.2485(3) 0.0798(3) 0.118(7) Uani 1 1 d G . . . .
C1_1 C 0.5195(5) 0.2989(5) 0.8584(6) 0.110(5) Uiso 1 1 d D . . . .
H1A_1 H 0.5209 0.2916 0.8280 0.132 Uiso 1 1 calc R U . . .
H1B_1 H 0.5341 0.2714 0.8761 0.132 Uiso 1 1 calc R U . . .
O1_1 O 0.4556(5) 0.3109(4) 0.8701(3) 0.108(3) Uiso 1 1 d D . . . .
C2_1 C 0.5643(7) 0.3380(4) 0.8648(6) 0.129(6) Uiso 1 1 d D . . . .
H2_1 H 0.5599 0.3476 0.8948 0.155 Uiso 1 1 calc R U . . .
C3_1 C 0.5502(13) 0.3780(6) 0.8331(7) 0.173(9) Uiso 1 1 d D . . . .
H3A_1 H 0.5505 0.3675 0.8040 0.260 Uiso 1 1 calc R U . . .
H3B_1 H 0.5836 0.4013 0.8352 0.260 Uiso 1 1 calc R U . . .
H3C_1 H 0.5074 0.3912 0.8395 0.260 Uiso 1 1 calc R U . . .
C4_1 C 0.6331(8) 0.3219(8) 0.8564(8) 0.162(8) Uiso 1 1 d D . . . .
H4A_1 H 0.6458 0.2984 0.8787 0.243 Uiso 1 1 calc R U . . .
H4B_1 H 0.6626 0.3479 0.8567 0.243 Uiso 1 1 calc R U . . .
H4C_1 H 0.6356 0.3091 0.8283 0.243 Uiso 1 1 calc R U . . .
O1_2 O 0.1242(7) 0.0143(6) 0.7466(5) 0.173(6) Uiso 1 1 d D . . . .
C1_2 C 0.0587(8) 0.0013(6) 0.7446(8) 0.160(8) Uiso 1 1 d D . . . .
H1A_2 H 0.0361 0.0195 0.7212 0.192 Uiso 1 1 calc R U . . .
H1B_2 H 0.0359 0.0060 0.7720 0.192 Uiso 1 1 calc R U . . .
C2_2 C 0.0609(9) -0.0486(5) 0.7360(8) 0.187(10) Uiso 1 1 d D . . . .
H2_2 H 0.0778 -0.0494 0.7060 0.224 Uiso 1 1 calc R U . . .
C3_2 C -0.0084(9) -0.0649(8) 0.7344(8) 0.168(9) Uiso 1 1 d D . . . .
H3A_2 H -0.0311 -0.0478 0.7109 0.252 Uiso 1 1 calc R U . . .
H3B_2 H -0.0306 -0.0598 0.7616 0.252 Uiso 1 1 calc R U . . .
H3C_2 H -0.0083 -0.0976 0.7296 0.252 Uiso 1 1 calc R U . . .
C4_2 C 0.1091(13) -0.0767(10) 0.7632(9) 0.243(15) Uiso 1 1 d D . . . .
H4A_2 H 0.1474 -0.0828 0.7454 0.364 Uiso 1 1 d R U . . .
H4B_2 H 0.0896 -0.1057 0.7736 0.364 Uiso 1 1 d R U . . .
H4C_2 H 0.1222 -0.0598 0.7876 0.364 Uiso 1 1 d R U . . .
O1_3 O 0.0355(7) 0.4062(4) 0.8384(4) 0.145(5) Uiso 1 1 d D . . . .
C1_3 C 0.0674(8) 0.4453(5) 0.8509(6) 0.132(6) Uiso 1 1 d D . . . .
H1A_3 H 0.0892 0.4608 0.8256 0.159 Uiso 1 1 calc R U . . .
H1B_3 H 0.1012 0.4359 0.8721 0.159 Uiso 1 1 calc R U . . .
C2_3 C 0.0202(8) 0.4779(5) 0.8701(6) 0.150(8) Uiso 1 1 d D . . . .
H2_3 H -0.0125 0.4878 0.8478 0.180 Uiso 1 1 calc R U . . .
C3_3 C -0.0161(11) 0.4567(7) 0.9086(6) 0.159(8) Uiso 1 1 d D . . . .
H3A_3 H -0.0555 0.4748 0.9137 0.238 Uiso 1 1 calc R U . . .
H3B_3 H 0.0118 0.4561 0.9338 0.238 Uiso 1 1 calc R U . . .
H3C_3 H -0.0281 0.4253 0.9032 0.238 Uiso 1 1 calc R U . . .
C4_3 C 0.0567(10) 0.5197(6) 0.8815(7) 0.155(8) Uiso 1 1 d D . . . .
H4A_3 H 0.0601 0.5198 0.9127 0.233 Uiso 1 1 calc R U . . .
H4B_3 H 0.0333 0.5474 0.8704 0.233 Uiso 1 1 calc R U . . .
H4C_3 H 0.1004 0.5191 0.8687 0.233 Uiso 1 1 calc R U . . .
O1_4 O 0.4841(7) 0.0258(6) 0.6321(5) 0.157(5) Uiso 1 1 d D . . . .
C1_4 C 0.5513(7) 0.0332(7) 0.6270(9) 0.194(11) Uiso 1 1 d D . . . .
H1A_4 H 0.5705 0.0424 0.6540 0.233 Uiso 1 1 calc R U . . .
H1B_4 H 0.5599 0.0573 0.6040 0.233 Uiso 1 1 calc R U . . .
C2_4 C 0.5784(13) -0.0122(8) 0.6153(8) 0.281(19) Uiso 1 1 d D . . . .
H2_4 H 0.5502 -0.0325 0.6344 0.337 Uiso 1 1 calc R U . . .
C3_4 C 0.6438(13) -0.0301(16) 0.6307(16) 0.38(3) Uiso 1 1 d D . . . .
H1_4 H 0.6790 -0.0104 0.6194 0.453 Uiso 1 1 d R U . . .
H3B_4 H 0.6465 -0.0338 0.6620 0.453 Uiso 1 1 d R U . . .
H3C_4 H 0.6481 -0.0602 0.6189 0.453 Uiso 1 1 d R U . . .
C4_4 C 0.5571(18) -0.0281(12) 0.5727(8) 0.271(17) Uiso 1 1 d D . . . .
H4A_4 H 0.5123 -0.0389 0.5752 0.406 Uiso 1 1 calc R U . . .
H4B_4 H 0.5859 -0.0530 0.5644 0.406 Uiso 1 1 calc R U . . .
H4C_4 H 0.5595 -0.0025 0.5508 0.406 Uiso 1 1 calc R U . . .
O1_5 O -0.0948(8) -0.0108(4) 0.6268(4) 0.147(5) Uiso 1 1 d D . . . .
C1_5 C -0.0866(7) -0.0532(4) 0.6086(6) 0.115(6) Uiso 1 1 d D . . . .
H1A_5 H -0.0613 -0.0749 0.6278 0.138 Uiso 1 1 calc R U . . .
H1B_5 H -0.0637 -0.0493 0.5806 0.138 Uiso 1 1 calc R U . . .
C2_5 C -0.1543(7) -0.0704(6) 0.6030(7) 0.155(8) Uiso 1 1 d D . . . .
H2_5 H -0.1692 -0.0816 0.6324 0.186 Uiso 1 1 calc R U . . .
C3_5 C -0.1452(12) -0.1129(6) 0.5787(7) 0.166(9) Uiso 1 1 d D . . . .
H3A_5 H -0.1361 -0.1040 0.5485 0.249 Uiso 1 1 calc R U . . .
H3B_5 H -0.1849 -0.1310 0.5811 0.249 Uiso 1 1 calc R U . . .
H3C_5 H -0.1086 -0.1311 0.5908 0.249 Uiso 1 1 calc R U . . .
C4_5 C -0.2079(12) -0.0386(9) 0.5859(10) 0.232(14) Uiso 1 1 d D . . . .
H4A_5 H -0.2140 -0.0141 0.6055 0.278 Uiso 1 1 d R U . . .
H4B_5 H -0.1961 -0.0253 0.5573 0.278 Uiso 1 1 d R U . . .
H4C_5 H -0.2484 -0.0556 0.5843 0.278 Uiso 1 1 d R U . . .
O1_6 O 0.6278(7) 0.3241(5) 0.6195(4) 0.134(4) Uiso 1 1 d D . . . .
C1_6 C 0.6851(7) 0.3062(6) 0.6016(7) 0.152(8) Uiso 1 1 d D . . . .
H1A_6 H 0.6771 0.2994 0.5716 0.182 Uiso 1 1 calc R U . . .
H1B_6 H 0.6975 0.2773 0.6179 0.182 Uiso 1 1 calc R U . . .
C2_6 C 0.7398(10) 0.3396(6) 0.6027(5) 0.168(9) Uiso 1 1 d D . . . .
H2_6 H 0.7804 0.3249 0.5919 0.201 Uiso 1 1 calc R U . . .
C3_6 C 0.7232(16) 0.3810(8) 0.5732(8) 0.227(13) Uiso 1 1 d D . . . .
H3A_6 H 0.7193 0.3717 0.5438 0.340 Uiso 1 1 calc R U . . .
H3B_6 H 0.7576 0.4037 0.5742 0.340 Uiso 1 1 calc R U . . .
H3C_6 H 0.6818 0.3944 0.5823 0.340 Uiso 1 1 calc R U . . .
C4_6 C 0.7514(13) 0.3539(8) 0.6475(5) 0.173(9) Uiso 1 1 d D . . . .
H4A_6 H 0.7132 0.3706 0.6574 0.259 Uiso 1 1 calc R U . . .
H4B_6 H 0.7895 0.3736 0.6472 0.259 Uiso 1 1 calc R U . . .
H4C_6 H 0.7591 0.3266 0.6668 0.259 Uiso 1 1 calc R U . . .
O1_7 O 0.3097(6) 0.0083(4) 0.5211(4) 0.119(4) Uiso 1 1 d D . . . .
C1_7 C 0.2696(8) -0.0297(5) 0.5171(7) 0.147(7) Uiso 1 1 d D . . . .
H1A_7 H 0.2449 -0.0258 0.4901 0.176 Uiso 1 1 calc R U . . .
H1B_7 H 0.2382 -0.0324 0.5414 0.176 Uiso 1 1 calc R U . . .
C2_7 C 0.3119(9) -0.0720(7) 0.5172(6) 0.223(13) Uiso 1 1 d D . . . .
H2_7 H 0.2828 -0.0985 0.5134 0.267 Uiso 1 1 calc R U . . .
C3_7 C 0.3484(13) -0.0822(11) 0.5584(6) 0.230(13) Uiso 1 1 d D . . . .
H3A_7 H 0.3786 -0.0578 0.5642 0.345 Uiso 1 1 d R U . . .
H3B_7 H 0.3726 -0.1110 0.5562 0.345 Uiso 1 1 d R U . . .
H3C_7 H 0.3164 -0.0857 0.5818 0.345 Uiso 1 1 d R U . . .
C4_7 C 0.3588(13) -0.0690(12) 0.4796(6) 0.239(14) Uiso 1 1 d D . . . .
H4A_7 H 0.3353 -0.0594 0.4534 0.358 Uiso 1 1 calc R U . . .
H4B_7 H 0.3792 -0.0991 0.4765 0.358 Uiso 1 1 calc R U . . .
H4C_7 H 0.3924 -0.0466 0.4846 0.358 Uiso 1 1 calc R U . . .
O1_8 O -0.0746(5) 0.4804(4) 0.6243(3) 0.102(3) Uiso 1 1 d D . . . .
C1_8 C -0.1425(5) 0.4756(4) 0.6278(5) 0.100(5) Uiso 1 1 d D . . . .
H1A_8 H -0.1532 0.4534 0.6521 0.120 Uiso 1 1 calc R U . . .
H1B_8 H -0.1594 0.4637 0.6012 0.120 Uiso 1 1 calc R U . . .
C2_8 C -0.1737(6) 0.5212(4) 0.6348(4) 0.103(5) Uiso 1 1 d D . . . .
H2_8 H -0.1637 0.5427 0.6094 0.123 Uiso 1 1 calc R U . . .
C3_8 C -0.2467(6) 0.5172(8) 0.6390(7) 0.155(8) Uiso 1 1 d D . . . .
H3A_8 H -0.2622 0.4961 0.6184 0.232 Uiso 1 1 calc R U . . .
H3B_8 H -0.2671 0.5474 0.6330 0.232 Uiso 1 1 calc R U . . .
H3C_8 H -0.2581 0.5054 0.6681 0.232 Uiso 1 1 calc R U . . .
C4_8 C -0.1452(10) 0.5404(7) 0.6740(5) 0.141(7) Uiso 1 1 d D . . . .
H4A_8 H -0.1622 0.5236 0.6998 0.212 Uiso 1 1 calc R U . . .
H4B_8 H -0.1570 0.5729 0.6745 0.212 Uiso 1 1 calc R U . . .
H4C_8 H -0.0977 0.5370 0.6730 0.212 Uiso 1 1 calc R U . . .
O1_9 O 0.4165(5) 0.2942(3) 0.5068(3) 0.086(3) Uiso 1 1 d D . . . .
C1_9 C 0.4612(5) 0.3298(4) 0.5096(5) 0.103(5) Uiso 1 1 d D . . . .
H1A_9 H 0.4681 0.3351 0.5402 0.123 Uiso 1 1 calc R U . . .
H1B_9 H 0.4430 0.3583 0.4954 0.123 Uiso 1 1 calc R U . . .
C2_9 C 0.5255(5) 0.3188(5) 0.4890(4) 0.098(5) Uiso 1 1 d D . . . .
H2_9 H 0.5410 0.2887 0.5024 0.118 Uiso 1 1 calc R U . . .
C3_9 C 0.5138(10) 0.3128(6) 0.4422(4) 0.124(6) Uiso 1 1 d D . . . .
H3A_9 H 0.4811 0.2891 0.4395 0.187 Uiso 1 1 calc R U . . .
H3B_9 H 0.5546 0.3035 0.4285 0.187 Uiso 1 1 calc R U . . .
H3C_9 H 0.4982 0.3418 0.4282 0.187 Uiso 1 1 calc R U . . .
C4_9 C 0.5758(8) 0.3540(5) 0.4976(6) 0.126(6) Uiso 1 1 d D . . . .
H4A_9 H 0.5682 0.3818 0.4789 0.189 Uiso 1 1 calc R U . . .
H4B_9 H 0.6194 0.3416 0.4919 0.189 Uiso 1 1 calc R U . . .
H4C_9 H 0.5727 0.3615 0.5276 0.189 Uiso 1 1 calc R U . . .
O1_10 O -0.1643(11) 0.2838(6) 0.4842(6) 0.192(4) Uiso 1 1 d D U . . .
C1_10 C -0.1751(9) 0.2384(6) 0.4743(9) 0.192(4) Uiso 1 1 d D U . . .
H1A_10 H -0.1671 0.2171 0.4997 0.230 Uiso 1 1 calc R U . . .
H1B_10 H -0.1455 0.2300 0.4508 0.230 Uiso 1 1 calc R U . . .
C2_10 C -0.2447(8) 0.2357(8) 0.4606(6) 0.192(4) Uiso 1 1 d D U . . .
H2_10 H -0.2503 0.2061 0.4470 0.230 Uiso 1 1 calc R U . . .
C3_10 C -0.2759(13) 0.2314(9) 0.5046(6) 0.192(4) Uiso 1 1 d D U . . .
H3A_10 H -0.2768 0.1991 0.5150 0.288 Uiso 1 1 calc R U . . .
H3B_10 H -0.3205 0.2437 0.5031 0.288 Uiso 1 1 calc R U . . .
H3C_10 H -0.2507 0.2486 0.5244 0.288 Uiso 1 1 calc R U . . .
C4_10 C -0.2790(12) 0.2730(7) 0.4333(7) 0.192(4) Uiso 1 1 d D U . . .
H4A_10 H -0.2587 0.3025 0.4373 0.288 Uiso 1 1 calc R U . . .
H4B_10 H -0.3249 0.2744 0.4418 0.288 Uiso 1 1 calc R U . . .
H4C_10 H -0.2755 0.2663 0.4031 0.288 Uiso 1 1 calc R U . . .
C1_11 C -0.0120(6) 0.3054(5) 0.3638(6) 0.129(6) Uiso 1 1 d D . . . .
H1A_11 H -0.0283 0.2807 0.3841 0.155 Uiso 1 1 calc R U . . .
H1B_11 H -0.0126 0.2943 0.3346 0.155 Uiso 1 1 calc R U . . .
O1_11 O 0.0520(6) 0.3162(4) 0.3743(4) 0.129(4) Uiso 1 1 d D . . . .
C2_11 C -0.0556(8) 0.3470(5) 0.3655(8) 0.192(11) Uiso 1 1 d D . . . .
H2_11 H -0.0509 0.3583 0.3948 0.231 Uiso 1 1 calc R U . . .
C3_11 C -0.0341(12) 0.3851(7) 0.3338(7) 0.169(9) Uiso 1 1 d D . . . .
H3A_11 H 0.0094 0.3780 0.3227 0.253 Uiso 1 1 calc R U . . .
H3B_11 H -0.0327 0.4139 0.3481 0.253 Uiso 1 1 calc R U . . .
H3C_11 H -0.0649 0.3884 0.3101 0.253 Uiso 1 1 calc R U . . .
C4_11 C -0.1236(10) 0.3287(10) 0.3631(10) 0.220(13) Uiso 1 1 d D . . . .
H4A_11 H -0.1362 0.3282 0.3330 0.330 Uiso 1 1 calc R U . . .
H4B_11 H -0.1539 0.3485 0.3779 0.330 Uiso 1 1 calc R U . . .
H4C_11 H -0.1249 0.2976 0.3768 0.330 Uiso 1 1 calc R U . . .
O1_12 O 0.3746(6) 0.0137(5) 0.2407(5) 0.148(5) Uiso 1 1 d D . . . .
C1_12 C 0.4394(7) -0.0023(5) 0.2416(7) 0.131(6) Uiso 1 1 d D . . . .
H1A_12 H 0.4598 0.0035 0.2692 0.157 Uiso 1 1 calc R U . . .
H1B_12 H 0.4650 0.0133 0.2180 0.157 Uiso 1 1 calc R U . . .
C2_12 C 0.4369(9) -0.0529(5) 0.2362(7) 0.153(8) Uiso 1 1 d D . . . .
H2_12 H 0.4211 -0.0680 0.2639 0.183 Uiso 1 1 calc R U . . .
C3_12 C 0.5054(9) -0.0701(8) 0.2288(9) 0.180(10) Uiso 1 1 d D . . . .
H3A_12 H 0.5286 -0.0479 0.2095 0.270 Uiso 1 1 calc R U . . .
H3B_12 H 0.5041 -0.0996 0.2159 0.270 Uiso 1 1 calc R U . . .
H3C_12 H 0.5280 -0.0739 0.2562 0.270 Uiso 1 1 calc R U . . .
C4_12 C 0.3998(18) -0.0731(14) 0.2008(10) 0.35(3) Uiso 1 1 d D . . . .
H4A_12 H 0.4047 -0.1066 0.2033 0.526 Uiso 1 1 calc R U . . .
H4B_12 H 0.3536 -0.0648 0.2032 0.526 Uiso 1 1 calc R U . . .
H4C_12 H 0.4168 -0.0612 0.1729 0.526 Uiso 1 1 calc R U . . .
O1_13 O 0.4550(6) 0.4025(4) 0.3301(4) 0.130(4) Uiso 1 1 d D . . . .
C1_13 C 0.4212(7) 0.4415(4) 0.3429(6) 0.127(6) Uiso 1 1 d D . . . .
H1A_13 H 0.3867 0.4322 0.3639 0.153 Uiso 1 1 calc R U . . .
H1B_13 H 0.4004 0.4578 0.3178 0.153 Uiso 1 1 calc R U . . .
C2_13 C 0.4678(7) 0.4728(4) 0.3628(5) 0.123(6) Uiso 1 1 d D . . . .
H2_13 H 0.5002 0.4831 0.3402 0.148 Uiso 1 1 calc R U . . .
C3_13 C 0.4322(9) 0.5148(5) 0.3767(6) 0.117(6) Uiso 1 1 d D . . . .
H3A_13 H 0.3960 0.5223 0.3572 0.175 Uiso 1 1 calc R U . . .
H3B_13 H 0.4621 0.5406 0.3760 0.175 Uiso 1 1 calc R U . . .
H3C_13 H 0.4152 0.5088 0.4060 0.175 Uiso 1 1 calc R U . . .
C4_13 C 0.5051(11) 0.4494(8) 0.3997(6) 0.168(9) Uiso 1 1 d D . . . .
H4A_13 H 0.4749 0.4403 0.4231 0.252 Uiso 1 1 calc R U . . .
H4B_13 H 0.5371 0.4705 0.4098 0.252 Uiso 1 1 calc R U . . .
H4C_13 H 0.5276 0.4221 0.3900 0.252 Uiso 1 1 calc R U . . .
O1_14 O 0.0521(10) 0.0180(8) 0.1229(8) 0.236(6) Uiso 1 1 d D U . . .
C1_14 C -0.0146(10) 0.0291(7) 0.1204(11) 0.236(6) Uiso 1 1 d D U . . .
H1A_14 H -0.0250 0.0535 0.0980 0.283 Uiso 1 1 calc R U . . .
H1B_14 H -0.0344 0.0361 0.1483 0.283 Uiso 1 1 calc R U . . .
C2_14 C -0.0293(11) -0.0182(8) 0.1076(6) 0.236(6) Uiso 1 1 d D U . . .
H2_14 H 0.0051 -0.0397 0.1198 0.283 Uiso 1 1 calc R U . . .
C3_14 C -0.0941(11) -0.0334(11) 0.1263(8) 0.236(6) Uiso 1 1 d D U . . .
H1_14 H -0.1294 -0.0113 0.1196 0.354 Uiso 1 1 d R U . . .
H3B_14 H -0.0890 -0.0376 0.1575 0.354 Uiso 1 1 d R U . . .
H3_14 H -0.1047 -0.0628 0.1150 0.354 Uiso 1 1 d R U . . .
C4_14 C -0.0277(15) -0.0196(11) 0.0595(6) 0.236(6) Uiso 1 1 d D U . . .
H4_14 H -0.0706 -0.0110 0.0480 0.354 Uiso 1 1 calc R U . . .
H4B_14 H -0.0161 -0.0506 0.0519 0.354 Uiso 1 1 calc R U . . .
H5_14 H 0.0047 0.0019 0.0473 0.354 Uiso 1 1 calc R U . . .
O1_15 O 0.6288(9) -0.0043(5) 0.1149(5) 0.179(6) Uiso 1 1 d D . . . .
C1_15 C 0.6204(10) -0.0473(5) 0.0983(8) 0.174(9) Uiso 1 1 d D . . . .
H1A_15 H 0.6164 -0.0433 0.0667 0.209 Uiso 1 1 calc R U . . .
H1B_15 H 0.5798 -0.0612 0.1101 0.209 Uiso 1 1 calc R U . . .
C2_15 C 0.6771(8) -0.0786(6) 0.1096(9) 0.252(15) Uiso 1 1 d D . . . .
H2_15 H 0.6750 -0.0867 0.1412 0.302 Uiso 1 1 calc R U . . .
C3_15 C 0.6778(13) -0.1226(7) 0.0872(8) 0.197(11) Uiso 1 1 d D . . . .
H3A_15 H 0.6383 -0.1398 0.0949 0.295 Uiso 1 1 calc R U . . .
H3B_15 H 0.7161 -0.1411 0.0961 0.295 Uiso 1 1 calc R U . . .
H3C_15 H 0.6794 -0.1157 0.0561 0.295 Uiso 1 1 calc R U . . .
C4_15 C 0.7386(10) -0.0518(7) 0.1004(8) 0.171(9) Uiso 1 1 d D . . . .
H4A_15 H 0.7278 -0.0227 0.0845 0.256 Uiso 1 1 calc R U . . .
H4B_15 H 0.7685 -0.0696 0.0832 0.256 Uiso 1 1 calc R U . . .
H4C_15 H 0.7593 -0.0458 0.1274 0.256 Uiso 1 1 calc R U . . .
O1_16 O -0.1085(7) 0.3242(5) 0.1253(4) 0.138(4) Uiso 1 1 d D . . . .
C1_16 C -0.1658(8) 0.3049(7) 0.1107(10) 0.220(13) Uiso 1 1 d D . . . .
H1A_16 H -0.1796 0.2801 0.1319 0.264 Uiso 1 1 calc R U . . .
H1B_16 H -0.1560 0.2908 0.0834 0.264 Uiso 1 1 calc R U . . .
C2_16 C -0.2211(11) 0.3385(7) 0.1037(6) 0.174(9) Uiso 1 1 d D . . . .
H2_16 H -0.2614 0.3219 0.0968 0.209 Uiso 1 1 calc R U . . .
C3_16 C -0.2085(19) 0.3765(9) 0.0696(9) 0.263(16) Uiso 1 1 d D . . . .
H3A_16 H -0.1952 0.3632 0.0428 0.394 Uiso 1 1 calc R U . . .
H3B_16 H -0.1739 0.3960 0.0789 0.394 Uiso 1 1 calc R U . . .
H3C_16 H -0.2483 0.3948 0.0647 0.394 Uiso 1 1 calc R U . . .
C4_16 C -0.2294(18) 0.3586(11) 0.1467(7) 0.248(15) Uiso 1 1 d D . . . .
H4A_16 H -0.2457 0.3902 0.1425 0.372 Uiso 1 1 calc R U . . .
H4B_16 H -0.1874 0.3583 0.1612 0.372 Uiso 1 1 calc R U . . .
H4C_16 H -0.2605 0.3403 0.1643 0.372 Uiso 1 1 calc R U . . .
O1_17 O 0.2380(6) 0.0163(4) 0.0144(4) 0.116(4) Uiso 1 1 d D . . . .
C1_17 C 0.2800(7) -0.0208(4) 0.0070(6) 0.125(6) Uiso 1 1 d D . . . .
H1A_17 H 0.3051 -0.0292 0.0333 0.150 Uiso 1 1 calc R U . . .
H1B_17 H 0.3112 -0.0116 -0.0162 0.150 Uiso 1 1 calc R U . . .
C2_17 C 0.2424(8) -0.0615(5) -0.0052(6) 0.156(8) Uiso 1 1 d D . . . .
H2_17 H 0.2167 -0.0499 -0.0307 0.187 Uiso 1 1 calc R U . . .
C3_17 C 0.1918(10) -0.0740(8) 0.0289(6) 0.177(9) Uiso 1 1 d D . . . .
H3A_17 H 0.2118 -0.0936 0.0520 0.265 Uiso 1 1 calc R U . . .
H3B_17 H 0.1565 -0.0906 0.0163 0.265 Uiso 1 1 calc R U . . .
H3C_17 H 0.1743 -0.0461 0.0405 0.265 Uiso 1 1 calc R U . . .
C4_17 C 0.2892(10) -0.0964(6) -0.0220(7) 0.153(8) Uiso 1 1 d D . . . .
H4A_17 H 0.3168 -0.0815 -0.0445 0.230 Uiso 1 1 calc R U . . .
H4B_17 H 0.2647 -0.1209 -0.0339 0.230 Uiso 1 1 calc R U . . .
H4C_17 H 0.3165 -0.1093 0.0015 0.230 Uiso 1 1 calc R U . . .
O1_18 O 0.5804(5) 0.4848(4) 0.1233(3) 0.096(3) Uiso 1 1 d D . . . .
C1_18 C 0.6483(5) 0.4799(4) 0.1272(5) 0.092(4) Uiso 1 1 d D . . . .
H1A_18 H 0.6673 0.4689 0.1005 0.111 Uiso 1 1 calc R U . . .
H1B_18 H 0.6588 0.4571 0.1511 0.111 Uiso 1 1 calc R U . . .
C2_18 C 0.6764(6) 0.5254(4) 0.1357(5) 0.112(5) Uiso 1 1 d D . . . .
H2_18 H 0.6667 0.5467 0.1101 0.134 Uiso 1 1 calc R U . . .
C3_18 C 0.6466(10) 0.5467(7) 0.1741(5) 0.139(7) Uiso 1 1 d D . . . .
H3A_18 H 0.6010 0.5549 0.1683 0.209 Uiso 1 1 calc R U . . .
H3B_18 H 0.6705 0.5744 0.1798 0.209 Uiso 1 1 calc R U . . .
H3C_18 H 0.6489 0.5248 0.1992 0.209 Uiso 1 1 calc R U . . .
C4_18 C 0.7494(6) 0.5237(7) 0.1403(6) 0.125(6) Uiso 1 1 d D . . . .
H4A_18 H 0.7618 0.4974 0.1597 0.187 Uiso 1 1 calc R U . . .
H4B_18 H 0.7640 0.5519 0.1521 0.187 Uiso 1 1 calc R U . . .
H4C_18 H 0.7698 0.5207 0.1121 0.187 Uiso 1 1 calc R U . . .
O1_19 O 0.0976(6) 0.3006(3) 0.0137(3) 0.104(3) Uiso 1 1 d D . . . .
C1_19 C 0.0524(5) 0.3362(4) 0.0196(5) 0.105(5) Uiso 1 1 d D . . . .
H1A_19 H 0.0698 0.3655 0.0068 0.126 Uiso 1 1 calc R U . . .
H1B_19 H 0.0451 0.3393 0.0506 0.126 Uiso 1 1 calc R U . . .
C2_19 C -0.0109(6) 0.3262(5) -0.0012(4) 0.105(5) Uiso 1 1 d D . . . .
H2_19 H -0.0275 0.2966 0.0122 0.126 Uiso 1 1 calc R U . . .
C3_19 C -0.0603(10) 0.3633(6) 0.0068(8) 0.167(9) Uiso 1 1 d D . . . .
H3A_19 H -0.0702 0.3630 0.0376 0.251 Uiso 1 1 calc R U . . .
H3B_19 H -0.1002 0.3580 -0.0088 0.251 Uiso 1 1 calc R U . . .
H3C_19 H -0.0427 0.3932 -0.0031 0.251 Uiso 1 1 calc R U . . .
C4_19 C -0.0052(12) 0.3221(8) -0.0490(4) 0.160(8) Uiso 1 1 d D . . . .
H4A_19 H 0.0131 0.3503 -0.0626 0.239 Uiso 1 1 calc R U . . .
H4B_19 H -0.0484 0.3173 -0.0607 0.239 Uiso 1 1 calc R U . . .
H4C_19 H 0.0233 0.2961 -0.0547 0.239 Uiso 1 1 calc R U . . .
O1_20 O 0.6771(7) 0.2850(4) -0.0211(4) 0.140(4) Uiso 1 1 d D . . . .
C1_20 C 0.6928(9) 0.2403(5) -0.0320(7) 0.154(8) Uiso 1 1 d D . . . .
H1A_20 H 0.6768 0.2354 -0.0610 0.185 Uiso 1 1 calc R U . . .
H1B_20 H 0.6721 0.2177 -0.0114 0.185 Uiso 1 1 calc R U . . .
C2_20 C 0.7656(8) 0.2345(9) -0.0308(7) 0.269(17) Uiso 1 1 d D . . . .
H2_20 H 0.7782 0.2061 -0.0450 0.323 Uiso 1 1 calc R U . . .
C3_20 C 0.780(2) 0.2277(15) 0.0165(7) 0.35(3) Uiso 1 1 d D . . . .
H3A_20 H 0.7988 0.1970 0.0225 0.531 Uiso 1 1 d R U . . .
H3B_20 H 0.7413 0.2313 0.0347 0.531 Uiso 1 1 d R U . . .
H3C_20 H 0.8120 0.2507 0.0226 0.531 Uiso 1 1 d R U . . .
C4_20 C 0.8049(18) 0.2740(10) -0.0503(11) 0.32(2) Uiso 1 1 d D . . . .
H4A_20 H 0.8087 0.2717 -0.0813 0.475 Uiso 1 1 calc R U . . .
H4B_20 H 0.8483 0.2730 -0.0377 0.475 Uiso 1 1 calc R U . . .
H4C_20 H 0.7831 0.3029 -0.0445 0.475 Uiso 1 1 calc R U . . .
C9_23 C 0.2878(5) 0.5939(3) 0.6399(3) 0.128(8) Uiso 0.755(13) 1 d D . P . .
H9_23 H 0.2489 0.5940 0.6594 0.153 Uiso 0.755(13) 1 calc R U P . .
Cl1_23 Cl 0.3385(4) 0.5475(2) 0.6567(3) 0.179(4) Uiso 0.755(13) 1 d D . P . .
Cl2_23 Cl 0.2613(4) 0.5885(3) 0.5874(2) 0.168(4) Uiso 0.755(13) 1 d D . P . .
Cl3_23 Cl 0.3288(6) 0.6458(2) 0.6432(3) 0.239(6) Uiso 0.755(13) 1 d D . P . .
C9_24 C 0.7864(6) 0.4044(4) 0.8591(4) 0.150(13) Uiso 0.619(14) 1 d D . P . .
H9_24 H 0.7484 0.4063 0.8394 0.180 Uiso 0.619(14) 1 calc R U P . .
Cl1_24 Cl 0.7579(6) 0.4111(4) 0.9114(3) 0.202(6) Uiso 0.619(14) 1 d D . P . .
Cl2_24 Cl 0.8242(10) 0.3504(3) 0.8559(6) 0.315(11) Uiso 0.619(14) 1 d D . P . .
Cl3_24 Cl 0.8404(6) 0.4481(3) 0.8427(3) 0.188(6) Uiso 0.619(14) 1 d D . P . .
C9_25 C 0.6184(5) 0.2316(3) 0.7321(3) 0.121(10) Uiso 0.611(11) 1 d D . P . .
H9_25 H 0.5886 0.2222 0.7094 0.145 Uiso 0.611(11) 1 calc R U P . .
Cl1_25 Cl 0.6170(5) 0.2917(2) 0.7312(3) 0.154(4) Uiso 0.611(11) 1 d D . P . .
Cl2_25 Cl 0.5904(4) 0.2077(3) 0.7818(3) 0.147(4) Uiso 0.611(11) 1 d D . P . .
Cl3_25 Cl 0.6969(5) 0.2113(3) 0.7209(4) 0.211(6) Uiso 0.611(11) 1 d D . P . .
C9_27 C 0.8525(6) 0.1075(4) 0.7899(4) 0.133(12) Uiso 0.559(15) 1 d D . P . .
H9_27 H 0.8713 0.1341 0.7723 0.160 Uiso 0.559(15) 1 calc R U P . .
Cl1_27 Cl 0.9027(5) 0.0594(4) 0.7837(4) 0.185(6) Uiso 0.559(15) 1 d D . P . .
Cl2_27 Cl 0.8501(9) 0.1212(7) 0.8437(5) 0.313(12) Uiso 0.559(15) 1 d D . P . .
Cl3_27 Cl 0.7739(6) 0.0983(6) 0.7715(5) 0.240(9) Uiso 0.559(15) 1 d D . P . .
C9_28 C 0.2020(3) 0.4745(2) 0.9979(3) 0.136(9) Uiso 0.781(10) 1 d D . P . .
H9_28 H 0.1940 0.4656 1.0289 0.164 Uiso 0.781(10) 1 calc R U P . .
Cl1_28 Cl 0.1539(2) 0.43992(19) 0.9678(2) 0.136(3) Uiso 0.781(10) 1 d D . P . .
Cl2_28 Cl 0.1800(3) 0.53237(17) 0.9885(3) 0.174(4) Uiso 0.781(10) 1 d D . P . .
Cl3_28 Cl 0.2846(2) 0.46569(18) 0.98698(18) 0.111(2) Uiso 0.781(10) 1 d D . P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cu01 N36A 1.860(18) . ?
Cu01 N18A 2.075(8) . ?
Cu01 N19A 2.210(8) . ?
Cu01 N17A 2.224(11) . ?
N36A C72A 1.1302(15) . ?
C72A C73A 1.532(16) . ?
C73A H73A 0.9797 . ?
C73A H73B 0.9801 . ?
C73A H73C 0.9801 . ?
Cu02 N36C 1.822(16) . ?
Cu02 N18C 2.070(14) . ?
Cu02 N17C 2.189(11) . ?
Cu02 N19C 2.283(13) . ?
N36C C72C 1.1301(10) . ?
C72C C73C 1.531(16) . ?
C73C H73D 0.9800 . ?
C73C H73E 0.9797 . ?
C73C H73F 0.9799 . ?
B1 F1 1.32(3) . ?
B1 F3 1.32(3) . ?
B1 F2 1.40(5) . ?
B1 F4 1.44(5) . ?
B2 F8 1.31(3) . ?
B2 F7 1.32(3) . ?
B2 F5 1.34(5) . ?
B2 F6 1.42(4) . ?
N1A O1A 1.24(2) . ?
N1A O2A 1.266(18) . ?
N1A C1A 1.41(2) . ?
N3A C10A 1.36(4) . ?
N3A C11A 1.380(17) . ?
N3A H3A 0.8800 . ?
O3A C10A 1.15(3) . ?
O4A C20A 1.21(3) . ?
N5A C20A 1.38(3) . ?
N5A C21A 1.43(2) . ?
N5A H5A 0.8800 . ?
O5A C30A 1.207(19) . ?
O6A C36A 1.22(4) . ?
N7A C31A 1.32(3) . ?
N7A C30A 1.36(2) . ?
N7A H7A 0.8800 . ?
O7A C37A 1.2501(10) . ?
O8A C38A 1.25(3) . ?
N9A C36A 1.39(3) . ?
N9A C35A 1.39(2) . ?
N9A H9A 0.8800 . ?
O9A C39A 1.164(18) . ?
O10A C40A 1.25(2) . ?
O11A C41A 1.25(2) . ?
N12A C37A 1.29(2) . ?
N12A C7B 1.43(3) . ?
N12A H12A 0.8800 . ?
O12A C42A 1.223(19) . ?
O13A C52A 1.291(18) . ?
O14A C62A 1.266(19) . ?
N15A C38A 1.23(3) . ?
N15A C15B 1.41(3) . ?
N15A H15A 0.8800 . ?
O15A N35A 1.198(18) . ?
O16A N35A 1.268(18) . ?
N21A C30B 1.43(2) . ?
N21A C39A 1.45(2) . ?
N21A H21A 0.8800 . ?
N24A C40A 1.36(3) . ?
N24A C38B 1.43(3) . ?
N24A H24A 0.8800 . ?
N27A C41A 1.30(2) . ?
N27A C46B 1.409(19) . ?
N27A H27A 0.8800 . ?
N29A C42A 1.324(19) . ?
N29A C50B 1.384(15) . ?
N29A H29A 0.8800 . ?
N31A C52A 1.300(19) . ?
N31A C50A 1.374(17) . ?
N31A H31A 0.8800 . ?
N33A C62A 1.285(18) . ?
N33A C60A 1.330(18) . ?
N33A H33A 0.8800 . ?
N35A C70A 1.44(2) . ?
N2A C8A 1.3145 . ?
N2A C9A 1.3643 . ?
C8A C7A 1.4144 . ?
C8A C10A 1.5101(10) . ?
C7A C6A 1.3871 . ?
C7A H7A1 0.9500 . ?
C6A O1_1 1.314(14) . ?
C6A C5A 1.4227 . ?
C5A C4A 1.4095 . ?
C5A C9A 1.4201 . ?
C4A C3A 1.3696 . ?
C4A H4A 0.9500 . ?
C3A C2A 1.4120 . ?
C3A H3A1 0.9500 . ?
C2A C1A 1.3790 . ?
C2A H2A 0.9500 . ?
C1A C9A 1.4367 . ?
N4A C18A 1.3144 . ?
N4A C19A 1.3642 . ?
C18A C17A 1.4144 . ?
C18A C20A 1.47(3) . ?
C17A C16A 1.3871 . ?
C17A H17A 0.9500 . ?
C16A C15A 1.4228 . ?
C16A O1_2 1.444(18) . ?
C15A C14A 1.4097 . ?
C15A C19A 1.4201 . ?
C14A C13A 1.3694 . ?
C14A H14A 0.9500 . ?
C13A C12A 1.4122 . ?
C13A H13A 0.9500 . ?
C12A C11A 1.3789 . ?
C12A H12B 0.9500 . ?
C11A C19A 1.4367 . ?
N6A C28A 1.3142 . ?
N6A C29A 1.3643 . ?
C28A C27A 1.4143 . ?
C28A C30A 1.5100(11) . ?
C27A C26A 1.3871 . ?
C27A H27B 0.9500 . ?
C26A O1_3 1.325(16) . ?
C26A C25A 1.4229 . ?
C25A C24A 1.4097 . ?
C25A C29A 1.4201 . ?
C24A C23A 1.3695 . ?
C24A H24B 0.9500 . ?
C23A C22A 1.4121 . ?
C23A H23A 0.9500 . ?
C22A C21A 1.3790 . ?
C22A H22A 0.9500 . ?
C21A C29A 1.4364 . ?
N8A C31A 1.3900 . ?
N8A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33B 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C36A C1B 1.46(3) . ?
C37A C9B 1.5100(10) . ?
C38A C17B 1.5100(11) . ?
C39A C29B 1.405(19) . ?
C40A C36B 1.5102(11) . ?
C41A C44B 1.52(3) . ?
C42A C43A 1.52(2) . ?
N30A C43A 1.324(17) . ?
N30A C51A 1.416(18) . ?
C43A C44A 1.379(19) . ?
C44A C45A 1.40(2) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.38(2) . ?
C45A O1_8 1.392(17) . ?
C46A C51A 1.414(19) . ?
C46A C47A 1.47(2) . ?
C47A C48A 1.35(2) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.37(2) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.412(19) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.41(2) . ?
C52A C53A 1.5102(10) . ?
N32A C53A 1.323(17) . ?
N32A C61A 1.431(17) . ?
C53A C54A 1.421(19) . ?
C54A C55A 1.447(19) . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.341(15) . ?
C55A C56A 1.386(19) . ?
C56A C61A 1.377(18) . ?
C56A C57A 1.427(19) . ?
C57A C58A 1.42(2) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.38(2) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.44(2) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.367(19) . ?
C62A C63A 1.5100(10) . ?
N34A C71A 1.327(19) . ?
N34A C63A 1.389(18) . ?
C63A C64A 1.39(2) . ?
C64A C65A 1.34(2) . ?
C64A H64A 0.9500 . ?
C65A O1_10 1.34(2) . ?
C65A C66A 1.49(2) . ?
C66A C71A 1.38(2) . ?
C66A C67A 1.43(2) . ?
C67A C68A 1.40(3) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.33(2) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.25(2) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.47(2) . ?
N10A C8B 1.28(3) . ?
N10A C1B 1.33(3) . ?
N11A C7B 1.32(3) . ?
N11A C8B 1.38(3) . ?
C1B C2B 1.33(3) . ?
C2B C3B 1.27(3) . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.39(3) . ?
C3B C4B 1.47(4) . ?
C4B C5B 1.33(3) . ?
C4B C8B 1.46(4) . ?
C5B C6B 1.43(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.43(3) . ?
C6B H6B 0.9500 . ?
N13A C16B 1.34(3) . ?
N13A C9B 1.36(3) . ?
N14A C15B 1.38(3) . ?
N14A C16B 1.42(3) . ?
C9B C10B 1.30(3) . ?
C10B C11B 1.33(3) . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.40(2) . ?
C11B C12B 1.47(3) . ?
C12B C16B 1.29(3) . ?
C12B C13B 1.48(3) . ?
C13B C14B 1.41(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.38(3) . ?
C14B H14B 0.9500 . ?
N17A N16A 1.3900 . ?
N17A C20B 1.3900 . ?
N16A C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.395(12) . ?
N18A C21B 1.3900 . ?
N18A C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24C 0.9500 . ?
C25B C26B 1.384(13) . ?
N20A N19A 1.3900 . ?
N20A C29B 1.3900 . ?
N19A C26B 1.3900 . ?
C26B C27B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27C 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
N22A C37B 1.29(2) . ?
N22A C30B 1.340(19) . ?
N23A C36B 1.30(2) . ?
N23A C37B 1.42(2) . ?
C30B C31B 1.37(2) . ?
C31B C32B 1.38(2) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.48(2) . ?
C32B H32B 0.9500 . ?
C33B C37B 1.39(2) . ?
C33B C34B 1.44(2) . ?
C34B O1_6 1.30(2) . ?
C34B C35B 1.37(2) . ?
C35B C36B 1.37(3) . ?
C35B H35B 0.9500 . ?
N25A C38B 1.29(2) . ?
N25A C45B 1.33(2) . ?
N26A C44B 1.29(2) . ?
N26A C45B 1.39(2) . ?
C38B C39B 1.43(2) . ?
C39B C40B 1.32(3) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.40(3) . ?
C40B H40B 0.9500 . ?
C41B C45B 1.36(2) . ?
C41B C42B 1.43(3) . ?
C42B C43B 1.34(3) . ?
C42B O1_7 1.35(2) . ?
C43B C44B 1.44(3) . ?
C43B H43B 0.9500 . ?
N28A C46B 1.3900 . ?
N28A C50B 1.3900 . ?
C46B C47B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.3900 . ?
C49B H49B 0.9500 . ?
N1C O2C 1.243(18) . ?
N1C O1C 1.249(17) . ?
N1C C1C 1.38(2) . ?
N3C C10C 1.29(3) . ?
N3C C11C 1.412(18) . ?
N3C H3C 0.8800 . ?
O3C C10C 1.23(3) . ?
O4C C20C 1.23(2) . ?
N5C C20C 1.30(2) . ?
N5C C21C 1.43(3) . ?
N5C H5C 0.8800 . ?
O5C C30C 1.230(18) . ?
O6C C36C 1.2501(11) . ?
N7C C31C 1.35(2) . ?
N7C C30C 1.39(2) . ?
N7C H7C 0.8800 . ?
O7C C37C 1.25(3) . ?
O8C C38C 1.19(3) . ?
N9C C36C 1.35(3) . ?
N9C C35C 1.37(2) . ?
N9C H9C 0.8800 . ?
O9C C39C 1.24(2) . ?
O10C C40C 1.25(2) . ?
O11C C41C 1.224(19) . ?
N12C C7D 1.36(3) . ?
N12C C37C 1.36(3) . ?
N12C H12C 0.8800 . ?
O12C C42C 1.198(16) . ?
O13C C52C 1.201(17) . ?
O14C C62C 1.213(18) . ?
N15C C38C 1.26(3) . ?
N15C C15D 1.53(3) . ?
N15C H15C 0.8800 . ?
O15C N35C 1.202(18) . ?
O16C N35C 1.229(16) . ?
N18C C21D 1.276(19) . ?
N18C C25D 1.309(18) . ?
N19C N20C 1.259(16) . ?
N19C C26D 1.357(18) . ?
N20C C29D 1.30(2) . ?
N21C C30D 1.362(16) . ?
N21C C39C 1.46(2) . ?
N21C H21C 0.8800 . ?
N24C C40C 1.29(2) . ?
N24C C38D 1.36(2) . ?
N24C H24D 0.8800 . ?
N27C C46D 1.301(18) . ?
N27C C41C 1.47(2) . ?
N27C H27D 0.8800 . ?
N29C C42C 1.331(19) . ?
N29C C50D 1.402(14) . ?
N29C H29C 0.8800 . ?
N31C C52C 1.378(19) . ?
N31C C50C 1.407(15) . ?
N31C H31C 0.8800 . ?
N33C C60C 1.38(2) . ?
N33C C62C 1.41(2) . ?
N33C H33C 0.8800 . ?
N35C C70C 1.443(19) . ?
N2C C8C 1.272(19) . ?
N2C C9C 1.416(19) . ?
C8C C7C 1.33(2) . ?
C8C C10C 1.5101(10) . ?
C7C C6C 1.52(2) . ?
C7C H7C1 0.9500 . ?
C6C O1_11 1.330(19) . ?
C6C C5C 1.34(2) . ?
C5C C4C 1.40(2) . ?
C5C C9C 1.43(2) . ?
C4C C3C 1.35(3) . ?
C4C H4C 0.9500 . ?
C3C C2C 1.42(3) . ?
C3C H3C1 0.9500 . ?
C2C C1C 1.48(2) . ?
C2C H2C 0.9500 . ?
C1C C9C 1.34(2) . ?
N4C C18C 1.3145 . ?
N4C C19C 1.3645 . ?
C18C C17C 1.4142 . ?
C18C C20C 1.5100(11) . ?
C17C C16C 1.3872 . ?
C17C H17C 0.9500 . ?
C16C O1_12 1.341(15) . ?
C16C C15C 1.4228 . ?
C15C C14C 1.4097 . ?
C15C C19C 1.4199 . ?
C14C C13C 1.3696 . ?
C14C H14C 0.9500 . ?
C13C C12C 1.4119 . ?
C13C H13C 0.9500 . ?
C12C C11C 1.3791 . ?
C12C H12D 0.9500 . ?
C11C C19C 1.4366 . ?
N6C C28C 1.27(2) . ?
N6C C29C 1.35(2) . ?
C28C C27C 1.39(3) . ?
C28C C30C 1.5100(10) . ?
C27C C26C 1.31(3) . ?
C27C H27E 0.9500 . ?
C26C O1_13 1.39(2) . ?
C26C C25C 1.44(3) . ?
C25C C24C 1.42(3) . ?
C25C C29C 1.45(3) . ?
C24C C23C 1.42(2) . ?
C24C H24E 0.9500 . ?
C23C C22C 1.37(3) . ?
C23C H23C 0.9500 . ?
C22C C21C 1.33(3) . ?
C22C H22C 0.9500 . ?
C21C C29C 1.42(2) . ?
N8C C31C 1.3900 . ?
N8C C35C 1.3900 . ?
C31C C32C 1.3900 . ?
C32C C33C 1.3900 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.3900 . ?
C33C H33D 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C36C C1D 1.43(3) . ?
C37C C9D 1.36(3) . ?
C38C C17D 1.5099(10) . ?
C39C C29D 1.44(3) . ?
C40C C36D 1.5099(10) . ?
C41C C44D 1.5100(10) . ?
C42C C43C 1.5100(10) . ?
N30C C43C 1.3145 . ?
N30C C51C 1.3643 . ?
C43C C44C 1.4143 . ?
C44C C45C 1.3871 . ?
C44C H44C 0.9500 . ?
C45C O1_18 1.315(12) . ?
C45C C46C 1.4228 . ?
C46C C47C 1.4095 . ?
C46C C51C 1.4202 . ?
C47C C48C 1.3695 . ?
C47C H47C 0.9500 . ?
C48C C49C 1.4117 . ?
C48C H48C 0.9500 . ?
C49C C50C 1.3791 . ?
C49C H49C 0.9500 . ?
C50C C51C 1.4366 . ?
C52C C53C 1.5101(10) . ?
N32C C53C 1.34(2) . ?
N32C C61C 1.42(2) . ?
C53C C54C 1.42(2) . ?
C54C C55C 1.40(2) . ?
C54C H54C 0.9500 . ?
C55C O1_19 1.336(19) . ?
C55C C56C 1.40(2) . ?
C56C C61C 1.40(2) . ?
C56C C57C 1.49(2) . ?
C57C C58C 1.36(2) . ?
C57C H57C 0.9500 . ?
C58C C59C 1.45(2) . ?
C58C H58C 0.9500 . ?
C59C C60C 1.43(2) . ?
C59C H59C 0.9500 . ?
C60C C61C 1.35(2) . ?
C62C C63C 1.434(19) . ?
N34C C63C 1.3146 . ?
N34C C71C 1.3642 . ?
C63C C64C 1.4142 . ?
C64C C65C 1.3870 . ?
C64C H64C 0.9500 . ?
C65C O1_20 1.376(16) . ?
C65C C66C 1.4227 . ?
C66C C67C 1.4095 . ?
C66C C71C 1.4203 . ?
C67C C68C 1.3696 . ?
C67C H67C 0.9500 . ?
C68C C69C 1.4121 . ?
C68C H68C 0.9500 . ?
C69C C70C 1.3792 . ?
C69C H69C 0.9500 . ?
C70C C71C 1.4364 . ?
N10C C8D 1.30(3) . ?
N10C C1D 1.32(3) . ?
N11C C7D 1.29(3) . ?
N11C C8D 1.38(3) . ?
C1D C2D 1.42(3) . ?
C2D C3D 1.42(4) . ?
C2D H2D 0.9500 . ?
C3D O1_14 1.39(3) . ?
C3D C4D 1.45(4) . ?
C4D C8D 1.32(4) . ?
C4D C5D 1.46(4) . ?
C5D C6D 1.42(4) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.41(4) . ?
C6D H6D 0.9500 . ?
N13C C16D 1.30(3) . ?
N13C C9D 1.45(3) . ?
N14C C15D 1.23(3) . ?
N14C C16D 1.47(3) . ?
C9D C10D 1.34(3) . ?
C10D C11D 1.30(3) . ?
C10D H10D 0.9500 . ?
C11D O1_15 1.38(3) . ?
C11D C12D 1.5100(10) . ?
C12D C16D 1.43(4) . ?
C12D C13D 1.43(4) . ?
C13D C14D 1.29(3) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.5100(10) . ?
C14D H14D 0.9500 . ?
N17C N16C 1.3900 . ?
N17C C20D 1.3900 . ?
N16C C17D 1.3900 . ?
C17D C18D 1.3900 . ?
C18D C19D 1.3900 . ?
C18D H18D 0.9500 . ?
C19D C20D 1.3900 . ?
C19D H19D 0.9500 . ?
C20D C21D 1.5099(10) . ?
C21D C22D 1.38(3) . ?
C22D C23D 1.43(3) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.39(3) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.38(2) . ?
C24D H24F 0.9500 . ?
C25D C26D 1.47(2) . ?
C26D C27D 1.34(2) . ?
C27D C28D 1.36(2) . ?
C27D H27F 0.9500 . ?
C28D C29D 1.43(2) . ?
C28D H28D 0.9500 . ?
N22C C30D 1.3272 . ?
N22C C37D 1.3616 . ?
N23C C36D 1.3323 . ?
N23C C37D 1.3500 . ?
C30D C31D 1.3924 . ?
C31D C32D 1.3764 . ?
C31D H31D 0.9500 . ?
C32D C33D 1.4134 . ?
C32D H32D 0.9500 . ?
C33D C37D 1.4145 . ?
C33D C34D 1.4353 . ?
C34D O1_16 1.315(16) . ?
C34D C35D 1.3611 . ?
C35D C36D 1.4368 . ?
C35D H35D 0.9500 . ?
N25C C38D 1.32(3) . ?
N25C C45D 1.39(2) . ?
N26C C44D 1.28(2) . ?
N26C C45D 1.34(2) . ?
C38D C39D 1.45(3) . ?
C39D C40D 1.37(2) . ?
C39D H39D 0.9500 . ?
C40D C41D 1.48(3) . ?
C40D H40D 0.9500 . ?
C41D C42D 1.40(3) . ?
C41D C45D 1.44(3) . ?
C42D O1_17 1.324(19) . ?
C42D C43D 1.38(3) . ?
C43D C44D 1.35(2) . ?
C43D H43D 0.9500 . ?
N28C C46D 1.3900 . ?
N28C C50D 1.3900 . ?
C46D C47D 1.3900 . ?
C47D C48D 1.3900 . ?
C47D H47D 0.9500 . ?
C48D C49D 1.3900 . ?
C48D H48D 0.9500 . ?
C49D C50D 1.3900 . ?
C49D H49D 0.9500 . ?
C1_1 O1_1 1.4069(10) . ?
C1_1 C2_1 1.5029(11) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C4_1 1.5099(11) . ?
C2_1 C3_1 1.5100(11) . ?
C2_1 H2_1 1.0000 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
O1_2 C1_2 1.4071(10) . ?
C1_2 C2_2 1.5031(10) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C4_2 1.5100(10) . ?
C2_2 C3_2 1.5100(11) . ?
C2_2 H2_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9799 . ?
C4_2 H4C_2 0.9801 . ?
O1_3 C1_3 1.4072(11) . ?
C1_3 C2_3 1.5029(10) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C4_3 1.5101(11) . ?
C2_3 C3_3 1.5100(10) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
O1_4 C1_4 1.4070(11) . ?
C1_4 C2_4 1.5030(10) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.5099(11) . ?
C2_4 C4_4 1.5101(10) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H1_4 0.9799 . ?
C3_4 H3B_4 0.9801 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
O1_5 C1_5 1.4071(10) . ?
C1_5 C2_5 1.5029(10) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C4_5 1.5099(10) . ?
C2_5 C3_5 1.5101(10) . ?
C2_5 H2_5 1.0000 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9802 . ?
C4_5 H4B_5 0.9796 . ?
C4_5 H4C_5 0.9801 . ?
O1_6 C1_6 1.4071(11) . ?
C1_6 C2_6 1.5029(11) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.5099(10) . ?
C2_6 C4_6 1.5100(11) . ?
C2_6 H2_6 1.0000 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
O1_7 C1_7 1.4071(10) . ?
C1_7 C2_7 1.5031(10) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C4_7 1.5100(11) . ?
C2_7 C3_7 1.5100(10) . ?
C2_7 H2_7 1.0000 . ?
C3_7 H3A_7 0.9801 . ?
C3_7 H3B_7 0.9798 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
O1_8 C1_8 1.4071(10) . ?
C1_8 C2_8 1.5031(10) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 C4_8 1.5099(11) . ?
C2_8 C3_8 1.5099(11) . ?
C2_8 H2_8 1.0000 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
O1_9 C1_9 1.4070(11) . ?
C1_9 C2_9 1.5030(10) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C3_9 1.5100(10) . ?
C2_9 C4_9 1.5100(11) . ?
C2_9 H2_9 1.0000 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
O1_10 C1_10 1.4071(10) . ?
C1_10 C2_10 1.5030(10) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C3_10 1.5099(10) . ?
C2_10 C4_10 1.5099(10) . ?
C2_10 H2_10 1.0000 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C1_11 O1_11 1.4069(10) . ?
C1_11 C2_11 1.5030(10) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C2_11 C4_11 1.5100(10) . ?
C2_11 C3_11 1.5100(11) . ?
C2_11 H2_11 1.0000 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
O1_12 C1_12 1.4070(10) . ?
C1_12 C2_12 1.5033(10) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C2_12 C3_12 1.5099(10) . ?
C2_12 C4_12 1.5100(10) . ?
C2_12 H2_12 1.0000 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
O1_13 C1_13 1.4072(10) . ?
C1_13 C2_13 1.5030(10) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1B_13 0.9900 . ?
C2_13 C4_13 1.5100(10) . ?
C2_13 C3_13 1.5100(10) . ?
C2_13 H2_13 1.0000 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
O1_14 C1_14 1.4071(11) . ?
C1_14 C2_14 1.5030(10) . ?
C1_14 H1A_14 0.9900 . ?
C1_14 H1B_14 0.9900 . ?
C2_14 C4_14 1.5100(11) . ?
C2_14 C3_14 1.5100(10) . ?
C2_14 H2_14 1.0000 . ?
C3_14 H1_14 0.9800 . ?
C3_14 H3B_14 0.9799 . ?
C3_14 H3_14 0.9799 . ?
C4_14 H4_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H5_14 0.9800 . ?
O1_15 C1_15 1.4071(10) . ?
C1_15 C2_15 1.5029(10) . ?
C1_15 H1A_15 0.9900 . ?
C1_15 H1B_15 0.9900 . ?
C2_15 C4_15 1.5099(11) . ?
C2_15 C3_15 1.5100(10) . ?
C2_15 H2_15 1.0000 . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
O1_16 C1_16 1.4071(10) . ?
C1_16 C2_16 1.5031(10) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1B_16 0.9900 . ?
C2_16 C4_16 1.5101(10) . ?
C2_16 C3_16 1.5100(11) . ?
C2_16 H2_16 1.0000 . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
O1_17 C1_17 1.4071(10) . ?
C1_17 C2_17 1.5030(10) . ?
C1_17 H1A_17 0.9900 . ?
C1_17 H1B_17 0.9900 . ?
C2_17 C3_17 1.5100(10) . ?
C2_17 C4_17 1.5101(10) . ?
C2_17 H2_17 1.0000 . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 0.9800 . ?
O1_18 C1_18 1.4070(11) . ?
C1_18 C2_18 1.5030(10) . ?
C1_18 H1A_18 0.9900 . ?
C1_18 H1B_18 0.9900 . ?
C2_18 C3_18 1.5100(10) . ?
C2_18 C4_18 1.5099(11) . ?
C2_18 H2_18 1.0000 . ?
C3_18 H3A_18 0.9800 . ?
C3_18 H3B_18 0.9800 . ?
C3_18 H3C_18 0.9800 . ?
C4_18 H4A_18 0.9800 . ?
C4_18 H4B_18 0.9800 . ?
C4_18 H4C_18 0.9800 . ?
O1_19 C1_19 1.4072(10) . ?
C1_19 C2_19 1.5030(10) . ?
C1_19 H1A_19 0.9900 . ?
C1_19 H1B_19 0.9900 . ?
C2_19 C3_19 1.5100(10) . ?
C2_19 C4_19 1.5100(10) . ?
C2_19 H2_19 1.0000 . ?
C3_19 H3A_19 0.9800 . ?
C3_19 H3B_19 0.9800 . ?
C3_19 H3C_19 0.9800 . ?
C4_19 H4A_19 0.9800 . ?
C4_19 H4B_19 0.9800 . ?
C4_19 H4C_19 0.9800 . ?
O1_20 C1_20 1.4071(10) . ?
C1_20 C2_20 1.5031(11) . ?
C1_20 H1A_20 0.9900 . ?
C1_20 H1B_20 0.9900 . ?
C2_20 C4_20 1.5100(10) . ?
C2_20 C3_20 1.5100(11) . ?
C2_20 H2_20 1.0000 . ?
C3_20 H3A_20 0.9802 . ?
C3_20 H3B_20 0.9799 . ?
C3_20 H3C_20 0.9800 . ?
C4_20 H4A_20 0.9800 . ?
C4_20 H4B_20 0.9800 . ?
C4_20 H4C_20 0.9800 . ?
C9_23 Cl2_23 1.755(5) . ?
C9_23 Cl1_23 1.755(5) . ?
C9_23 Cl3_23 1.757(5) . ?
C9_23 H9_23 1.0000 . ?
C9_24 Cl3_24 1.753(5) . ?
C9_24 Cl1_24 1.754(5) . ?
C9_24 Cl2_24 1.758(5) . ?
C9_24 H9_24 1.0000 . ?
C9_25 Cl3_25 1.753(5) . ?
C9_25 Cl1_25 1.755(5) . ?
C9_25 Cl2_25 1.755(5) . ?
C9_25 H9_25 1.0000 . ?
C9_27 Cl3_27 1.753(5) . ?
C9_27 Cl2_27 1.754(5) . ?
C9_27 Cl1_27 1.755(5) . ?
C9_27 H9_27 1.0000 . ?
C9_28 Cl3_28 1.749(5) . ?
C9_28 Cl1_28 1.752(5) . ?
C9_28 Cl2_28 1.753(5) . ?
C9_28 H9_28 1.0000 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N36A Cu01 N18A 177.4(6) . . ?
N36A Cu01 N19A 103.7(7) . . ?
N18A Cu01 N19A 75.6(4) . . ?
N36A Cu01 N17A 107.4(7) . . ?
N18A Cu01 N17A 73.4(5) . . ?
N19A Cu01 N17A 148.9(5) . . ?
C72A N36A Cu01 146(3) . . ?
N36A C72A C73A 171(4) . . ?
C72A C73A H73A 109.2 . . ?
C72A C73A H73B 111.6 . . ?
H73A C73A H73B 109.5 . . ?
C72A C73A H73C 107.7 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
N36C Cu02 N18C 175.2(7) . . ?
N36C Cu02 N17C 109.2(6) . . ?
N18C Cu02 N17C 75.6(6) . . ?
N36C Cu02 N19C 101.4(7) . . ?
N18C Cu02 N19C 73.8(6) . . ?
N17C Cu02 N19C 149.4(5) . . ?
C72C N36C Cu02 156(2) . . ?
N36C C72C C73C 176(3) . . ?
C72C C73C H73D 112.1 . . ?
C72C C73C H73E 110.2 . . ?
H73D C73C H73E 109.5 . . ?
C72C C73C H73F 106.1 . . ?
H73D C73C H73F 109.5 . . ?
H73E C73C H73F 109.5 . . ?
F1 B1 F3 111(2) . . ?
F1 B1 F2 110(3) . . ?
F3 B1 F2 107(4) . . ?
F1 B1 F4 105(4) . . ?
F3 B1 F4 115(3) . . ?
F2 B1 F4 109(2) . . ?
F8 B2 F7 116(3) . . ?
F8 B2 F5 112(3) . . ?
F7 B2 F5 111(4) . . ?
F8 B2 F6 102(4) . . ?
F7 B2 F6 107(3) . . ?
F5 B2 F6 108(2) . . ?
O1A N1A O2A 118(2) . . ?
O1A N1A C1A 120.9(17) . . ?
O2A N1A C1A 121(2) . . ?
C10A N3A C11A 125.4(16) . . ?
C10A N3A H3A 117.3 . . ?
C11A N3A H3A 117.3 . . ?
C20A N5A C21A 126(2) . . ?
C20A N5A H5A 116.9 . . ?
C21A N5A H5A 116.9 . . ?
C31A N7A C30A 129.2(18) . . ?
C31A N7A H7A 115.4 . . ?
C30A N7A H7A 115.4 . . ?
C36A N9A C35A 126(2) . . ?
C36A N9A H9A 116.9 . . ?
C35A N9A H9A 116.9 . . ?
C37A N12A C7B 133.3(19) . . ?
C37A N12A H12A 113.4 . . ?
C7B N12A H12A 113.4 . . ?
C38A N15A C15B 124(2) . . ?
C38A N15A H15A 118.1 . . ?
C15B N15A H15A 118.1 . . ?
C30B N21A C39A 128.2(15) . . ?
C30B N21A H21A 115.9 . . ?
C39A N21A H21A 115.9 . . ?
C40A N24A C38B 130.5(18) . . ?
C40A N24A H24A 114.7 . . ?
C38B N24A H24A 114.7 . . ?
C41A N27A C46B 128.9(19) . . ?
C41A N27A H27A 115.5 . . ?
C46B N27A H27A 115.5 . . ?
C42A N29A C50B 126.7(15) . . ?
C42A N29A H29A 116.7 . . ?
C50B N29A H29A 116.7 . . ?
C52A N31A C50A 130.7(13) . . ?
C52A N31A H31A 114.7 . . ?
C50A N31A H31A 114.7 . . ?
C62A N33A C60A 136.2(13) . . ?
C62A N33A H33A 111.9 . . ?
C60A N33A H33A 111.9 . . ?
O15A N35A O16A 120(2) . . ?
O15A N35A C70A 121.9(18) . . ?
O16A N35A C70A 118.0(16) . . ?
C8A N2A C9A 117.2 . . ?
N2A C8A C7A 125.2 . . ?
N2A C8A C10A 119.8(19) . . ?
C7A C8A C10A 115.0(19) . . ?
C6A C7A C8A 117.6 . . ?
C6A C7A H7A1 121.2 . . ?
C8A C7A H7A1 121.2 . . ?
O1_1 C6A C7A 126.2(8) . . ?
O1_1 C6A C5A 113.9(8) . . ?
C7A C6A C5A 119.6 . . ?
C4A C5A C9A 119.5 . . ?
C4A C5A C6A 123.6 . . ?
C9A C5A C6A 116.8 . . ?
C3A C4A C5A 119.9 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C3A C2A 121.4 . . ?
C4A C3A H3A1 119.3 . . ?
C2A C3A H3A1 119.3 . . ?
C1A C2A C3A 120.2 . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A H2A 119.9 . . ?
C2A C1A N1A 113.7(11) . . ?
C2A C1A C9A 119.3 . . ?
N1A C1A C9A 124.3(11) . . ?
N2A C9A C5A 123.3 . . ?
N2A C9A C1A 117.3 . . ?
C5A C9A C1A 119.3 . . ?
O3A C10A N3A 127.4(14) . . ?
O3A C10A C8A 121(3) . . ?
N3A C10A C8A 111(3) . . ?
C18A N4A C19A 117.2 . . ?
N4A C18A C17A 125.2 . . ?
N4A C18A C20A 123.0(13) . . ?
C17A C18A C20A 110.9(12) . . ?
C16A C17A C18A 117.6 . . ?
C16A C17A H17A 121.2 . . ?
C18A C17A H17A 121.2 . . ?
C17A C16A C15A 119.7 . . ?
C17A C16A O1_2 126.3(9) . . ?
C15A C16A O1_2 112.0(9) . . ?
C14A C15A C19A 119.5 . . ?
C14A C15A C16A 123.6 . . ?
C19A C15A C16A 116.8 . . ?
C13A C14A C15A 119.9 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C13A C12A 121.4 . . ?
C14A C13A H13A 119.3 . . ?
C12A C13A H13A 119.3 . . ?
C11A C12A C13A 120.2 . . ?
C11A C12A H12B 119.9 . . ?
C13A C12A H12B 119.9 . . ?
C12A C11A N3A 121.8(12) . . ?
C12A C11A C19A 119.3 . . ?
N3A C11A C19A 116.4(13) . . ?
N4A C19A C15A 123.3 . . ?
N4A C19A C11A 117.3 . . ?
C15A C19A C11A 119.3 . . ?
O4A C20A N5A 120(3) . . ?
O4A C20A C18A 126(2) . . ?
N5A C20A C18A 113(2) . . ?
C28A N6A C29A 117.2 . . ?
N6A C28A C27A 125.2 . . ?
N6A C28A C30A 118.5(10) . . ?
C27A C28A C30A 115.7(10) . . ?
C26A C27A C28A 117.6 . . ?
C26A C27A H27B 121.2 . . ?
C28A C27A H27B 121.2 . . ?
O1_3 C26A C27A 121.0(9) . . ?
O1_3 C26A C25A 117.8(9) . . ?
C27A C26A C25A 119.6 . . ?
C24A C25A C29A 119.5 . . ?
C24A C25A C26A 123.6 . . ?
C29A C25A C26A 116.8 . . ?
C23A C24A C25A 119.9 . . ?
C23A C24A H24B 120.0 . . ?
C25A C24A H24B 120.0 . . ?
C24A C23A C22A 121.4 . . ?
C24A C23A H23A 119.3 . . ?
C22A C23A H23A 119.3 . . ?
C21A C22A C23A 120.2 . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
C22A C21A N5A 123.2(9) . . ?
C22A C21A C29A 119.3 . . ?
N5A C21A C29A 116.1(9) . . ?
N6A C29A C25A 123.3 . . ?
N6A C29A C21A 117.3 . . ?
C25A C29A C21A 119.3 . . ?
O5A C30A N7A 123.5(16) . . ?
O5A C30A C28A 120.3(16) . . ?
N7A C30A C28A 116.2(17) . . ?
C31A N8A C35A 120.0 . . ?
N7A C31A C32A 126.7(17) . . ?
N7A C31A N8A 113.2(17) . . ?
C32A C31A N8A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33B 120.0 . . ?
C34A C33A H33B 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A N8A 120.0 . . ?
C34A C35A N9A 128.3(19) . . ?
N8A C35A N9A 111.6(19) . . ?
O6A C36A N9A 128(3) . . ?
O6A C36A C1B 125(4) . . ?
N9A C36A C1B 107(3) . . ?
O7A C37A N12A 122.5(19) . . ?
O7A C37A C9B 122(2) . . ?
N12A C37A C9B 115.7(16) . . ?
N15A C38A O8A 128.5(17) . . ?
N15A C38A C17B 118(3) . . ?
O8A C38A C17B 113(3) . . ?
O9A C39A C29B 126.7(16) . . ?
O9A C39A N21A 121.3(17) . . ?
C29B C39A N21A 112.0(15) . . ?
O10A C40A N24A 123.1(14) . . ?
O10A C40A C36B 125(3) . . ?
N24A C40A C36B 112(2) . . ?
O11A C41A N27A 124(3) . . ?
O11A C41A C44B 124.7(19) . . ?
N27A C41A C44B 111(2) . . ?
O12A C42A N29A 126.9(16) . . ?
O12A C42A C43A 118.1(15) . . ?
N29A C42A C43A 115.0(17) . . ?
C43A N30A C51A 114.3(12) . . ?
N30A C43A C44A 127.6(14) . . ?
N30A C43A C42A 115.8(13) . . ?
C44A C43A C42A 116.3(16) . . ?
C43A C44A C45A 117.4(14) . . ?
C43A C44A H44A 121.3 . . ?
C45A C44A H44A 121.3 . . ?
C46A C45A O1_8 117.3(16) . . ?
C46A C45A C44A 119.2(13) . . ?
O1_8 C45A C44A 123.5(16) . . ?
C45A C46A C51A 119.2(15) . . ?
C45A C46A C47A 121.3(15) . . ?
C51A C46A C47A 119.4(16) . . ?
C48A C47A C46A 116.3(15) . . ?
C48A C47A H47A 121.9 . . ?
C46A C47A H47A 121.9 . . ?
C47A C48A C49A 125.6(16) . . ?
C47A C48A H48A 117.2 . . ?
C49A C48A H48A 117.2 . . ?
C48A C49A C50A 119.4(16) . . ?
C48A C49A H49A 120.3 . . ?
C50A C49A H49A 120.3 . . ?
N31A C50A C51A 118.3(13) . . ?
N31A C50A C49A 122.7(15) . . ?
C51A C50A C49A 118.6(14) . . ?
C50A C51A C46A 120.6(15) . . ?
C50A C51A N30A 117.2(13) . . ?
C46A C51A N30A 122.1(15) . . ?
O13A C52A N31A 123.5(10) . . ?
O13A C52A C53A 118.3(15) . . ?
N31A C52A C53A 118.2(15) . . ?
C53A N32A C61A 113.6(11) . . ?
N32A C53A C54A 127.8(11) . . ?
N32A C53A C52A 113.6(13) . . ?
C54A C53A C52A 118.2(14) . . ?
C53A C54A C55A 116.4(13) . . ?
C53A C54A H54A 121.8 . . ?
C55A C54A H54A 121.8 . . ?
O1_9 C55A C56A 122.0(13) . . ?
O1_9 C55A C54A 121.4(13) . . ?
C56A C55A C54A 116.6(13) . . ?
C61A C56A C55A 122.1(13) . . ?
C61A C56A C57A 119.2(15) . . ?
C55A C56A C57A 118.2(14) . . ?
C58A C57A C56A 117.7(16) . . ?
C58A C57A H57A 121.2 . . ?
C56A C57A H57A 121.2 . . ?
C59A C58A C57A 120.3(17) . . ?
C59A C58A H58A 119.8 . . ?
C57A C58A H58A 119.8 . . ?
C58A C59A C60A 122.0(17) . . ?
C58A C59A H59A 119.0 . . ?
C60A C59A H59A 119.0 . . ?
N33A C60A C61A 123.4(14) . . ?
N33A C60A C59A 121.4(14) . . ?
C61A C60A C59A 115.2(16) . . ?
C60A C61A C56A 125.3(14) . . ?
C60A C61A N32A 112.3(13) . . ?
C56A C61A N32A 122.4(13) . . ?
O14A C62A N33A 122.9(13) . . ?
O14A C62A C63A 117.1(15) . . ?
N33A C62A C63A 119.9(16) . . ?
C71A N34A C63A 115.8(14) . . ?
N34A C63A C64A 122.5(13) . . ?
N34A C63A C62A 112.5(14) . . ?
C64A C63A C62A 124.9(15) . . ?
C65A C64A C63A 122.0(17) . . ?
C65A C64A H64A 119.0 . . ?
C63A C64A H64A 119.0 . . ?
O1_10 C65A C64A 129.1(19) . . ?
O1_10 C65A C66A 114.1(17) . . ?
C64A C65A C66A 117(2) . . ?
C71A C66A C67A 123.8(18) . . ?
C71A C66A C65A 116.7(17) . . ?
C67A C66A C65A 119.4(18) . . ?
C68A C67A C66A 115.0(19) . . ?
C68A C67A H67A 122.5 . . ?
C66A C67A H67A 122.5 . . ?
C69A C68A C67A 122(2) . . ?
C69A C68A H68A 119.0 . . ?
C67A C68A H68A 119.0 . . ?
C70A C69A C68A 122(2) . . ?
C70A C69A H69A 119.0 . . ?
C68A C69A H69A 119.0 . . ?
C69A C70A N35A 121.1(19) . . ?
C69A C70A C71A 125(2) . . ?
N35A C70A C71A 114.1(16) . . ?
N34A C71A C66A 126.1(17) . . ?
N34A C71A C70A 121.8(18) . . ?
C66A C71A C70A 112.2(17) . . ?
C8B N10A C1B 118(3) . . ?
C7B N11A C8B 120(3) . . ?
C2B C1B N10A 119(3) . . ?
C2B C1B C36A 120(3) . . ?
N10A C1B C36A 121(3) . . ?
C3B C2B C1B 126(3) . . ?
C3B C2B H2B 116.9 . . ?
C1B C2B H2B 116.9 . . ?
C2B C3B O1_4 138(3) . . ?
C2B C3B C4B 121(3) . . ?
O1_4 C3B C4B 101(2) . . ?
C5B C4B C8B 124(3) . . ?
C5B C4B C3B 128(3) . . ?
C8B C4B C3B 107(3) . . ?
C4B C5B C6B 116(3) . . ?
C4B C5B H5B 122.1 . . ?
C6B C5B H5B 122.1 . . ?
C5B C6B C7B 120(3) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
N11A C7B N12A 114(2) . . ?
N11A C7B C6B 122(3) . . ?
N12A C7B C6B 124(2) . . ?
N10A C8B N11A 114(3) . . ?
N10A C8B C4B 129(3) . . ?
N11A C8B C4B 117(2) . . ?
C16B N13A C9B 114(2) . . ?
C15B N14A C16B 115(2) . . ?
C10B C9B N13A 126(2) . . ?
C10B C9B C37A 121(2) . . ?
N13A C9B C37A 112.7(17) . . ?
C9B C10B C11B 118(3) . . ?
C9B C10B H10B 121.0 . . ?
C11B C10B H10B 121.0 . . ?
C10B C11B O1_5 128(2) . . ?
C10B C11B C12B 119(2) . . ?
O1_5 C11B C12B 113(2) . . ?
C16B C12B C11B 116(3) . . ?
C16B C12B C13B 122(3) . . ?
C11B C12B C13B 122(2) . . ?
C14B C13B C12B 118(2) . . ?
C14B C13B H13B 121.1 . . ?
C12B C13B H13B 121.1 . . ?
C15B C14B C13B 115(3) . . ?
C15B C14B H14B 122.4 . . ?
C13B C14B H14B 122.4 . . ?
N14A C15B C14B 127(2) . . ?
N14A C15B N15A 108(2) . . ?
C14B C15B N15A 125(3) . . ?
C12B C16B N13A 126(3) . . ?
C12B C16B N14A 122(3) . . ?
N13A C16B N14A 112(2) . . ?
N16A N17A C20B 120.0 . . ?
N16A N17A Cu01 125.9(8) . . ?
C20B N17A Cu01 114.1(8) . . ?
N17A N16A C17B 120.0 . . ?
C18B C17B N16A 120.0 . . ?
C18B C17B C38A 129.8(19) . . ?
N16A C17B C38A 110.0(19) . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B N17A 120.0 . . ?
C19B C20B C21B 122.2(13) . . ?
N17A C20B C21B 117.7(13) . . ?
C21B N18A C25B 120.0 . . ?
C21B N18A Cu01 122.2(7) . . ?
C25B N18A Cu01 117.5(7) . . ?
C22B C21B N18A 120.0 . . ?
C22B C21B C20B 127.5(11) . . ?
N18A C21B C20B 112.5(11) . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24C 120.0 . . ?
C23B C24B H24C 120.0 . . ?
C26B C25B C24B 123.0(9) . . ?
C26B C25B N18A 117.0(9) . . ?
C24B C25B N18A 120.0 . . ?
N19A N20A C29B 120.0 . . ?
N20A N19A C26B 120.0 . . ?
N20A N19A Cu01 125.5(6) . . ?
C26B N19A Cu01 113.4(6) . . ?
C25B C26B C27B 124.1(8) . . ?
C25B C26B N19A 115.8(8) . . ?
C27B C26B N19A 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27C 120.0 . . ?
C28B C27B H27C 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B N20A 120.0 . . ?
C28B C29B C39A 122.6(10) . . ?
N20A C29B C39A 117.4(10) . . ?
C37B N22A C30B 115.8(18) . . ?
C36B N23A C37B 116.6(16) . . ?
N22A C30B C31B 124(2) . . ?
N22A C30B N21A 111.9(17) . . ?
C31B C30B N21A 124.1(16) . . ?
C30B C31B C32B 122.1(19) . . ?
C30B C31B H31B 119.0 . . ?
C32B C31B H31B 119.0 . . ?
C31B C32B C33B 114.1(19) . . ?
C31B C32B H32B 122.9 . . ?
C33B C32B H32B 122.9 . . ?
C37B C33B C34B 123.2(17) . . ?
C37B C33B C32B 116.7(18) . . ?
C34B C33B C32B 120.0(18) . . ?
O1_6 C34B C35B 126(2) . . ?
O1_6 C34B C33B 118.3(17) . . ?
C35B C34B C33B 115.8(19) . . ?
C34B C35B C36B 117.9(19) . . ?
C34B C35B H35B 121.0 . . ?
C36B C35B H35B 121.0 . . ?
N23A C36B C35B 128.9(15) . . ?
N23A C36B C40A 113(2) . . ?
C35B C36B C40A 118(2) . . ?
N22A C37B C33B 127.2(17) . . ?
N22A C37B N23A 115.3(18) . . ?
C33B C37B N23A 117.4(17) . . ?
C38B N25A C45B 114.2(18) . . ?
C44B N26A C45B 114.2(18) . . ?
N25A C38B N24A 110.7(17) . . ?
N25A C38B C39B 127(2) . . ?
N24A C38B C39B 122(3) . . ?
C40B C39B C38B 115(2) . . ?
C40B C39B H39B 122.3 . . ?
C38B C39B H39B 122.3 . . ?
C39B C40B C41B 121(2) . . ?
C39B C40B H40B 119.4 . . ?
C41B C40B H40B 119.4 . . ?
C45B C41B C40B 116(2) . . ?
C45B C41B C42B 120(3) . . ?
C40B C41B C42B 124(2) . . ?
C43B C42B O1_7 126(2) . . ?
C43B C42B C41B 117.8(19) . . ?
O1_7 C42B C41B 115(2) . . ?
C42B C43B C44B 118(2) . . ?
C42B C43B H43B 121.0 . . ?
C44B C43B H43B 121.0 . . ?
N26A C44B C43B 126(2) . . ?
N26A C44B C41A 116.4(19) . . ?
C43B C44B C41A 117(2) . . ?
N25A C45B C41B 126(2) . . ?
N25A C45B N26A 110.0(18) . . ?
C41B C45B N26A 124(2) . . ?
C46B N28A C50B 120.0 . . ?
C47B C46B N28A 120.0 . . ?
C47B C46B N27A 125.2(11) . . ?
N28A C46B N27A 114.7(11) . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
N29A C50B C49B 127.4(12) . . ?
N29A C50B N28A 112.4(12) . . ?
C49B C50B N28A 120.0 . . ?
O2C N1C O1C 114.0(18) . . ?
O2C N1C C1C 123.9(18) . . ?
O1C N1C C1C 122.1(19) . . ?
C10C N3C C11C 130.3(16) . . ?
C10C N3C H3C 114.9 . . ?
C11C N3C H3C 114.9 . . ?
C20C N5C C21C 130.2(17) . . ?
C20C N5C H5C 114.9 . . ?
C21C N5C H5C 114.9 . . ?
C31C N7C C30C 128.2(16) . . ?
C31C N7C H7C 115.9 . . ?
C30C N7C H7C 115.9 . . ?
C36C N9C C35C 131(2) . . ?
C36C N9C H9C 114.7 . . ?
C35C N9C H9C 114.7 . . ?
C7D N12C C37C 133(3) . . ?
C7D N12C H12C 113.7 . . ?
C37C N12C H12C 113.7 . . ?
C38C N15C C15D 125.5(18) . . ?
C38C N15C H15C 117.3 . . ?
C15D N15C H15C 117.3 . . ?
C21D N18C C25D 120.1(15) . . ?
C21D N18C Cu02 119.1(12) . . ?
C25D N18C Cu02 119.7(13) . . ?
N20C N19C C26D 117.8(14) . . ?
N20C N19C Cu02 127.0(11) . . ?
C26D N19C Cu02 114.5(12) . . ?
N19C N20C C29D 124.4(15) . . ?
C30D N21C C39C 131.5(16) . . ?
C30D N21C H21C 114.2 . . ?
C39C N21C H21C 114.2 . . ?
C40C N24C C38D 129.8(17) . . ?
C40C N24C H24D 115.1 . . ?
C38D N24C H24D 115.1 . . ?
C46D N27C C41C 131.0(15) . . ?
C46D N27C H27D 114.5 . . ?
C41C N27C H27D 114.5 . . ?
C42C N29C C50D 121.9(13) . . ?
C42C N29C H29C 119.1 . . ?
C50D N29C H29C 119.1 . . ?
C52C N31C C50C 127.1(10) . . ?
C52C N31C H31C 116.4 . . ?
C50C N31C H31C 116.4 . . ?
C60C N33C C62C 134.7(13) . . ?
C60C N33C H33C 112.6 . . ?
C62C N33C H33C 112.6 . . ?
O15C N35C O16C 125.6(19) . . ?
O15C N35C C70C 117.6(15) . . ?
O16C N35C C70C 116.7(17) . . ?
C8C N2C C9C 115.9(14) . . ?
N2C C8C C7C 132.5(14) . . ?
N2C C8C C10C 114(2) . . ?
C7C C8C C10C 114(2) . . ?
C8C C7C C6C 114.1(16) . . ?
C8C C7C H7C1 123.0 . . ?
C6C C7C H7C1 123.0 . . ?
O1_11 C6C C5C 123.0(19) . . ?
O1_11 C6C C7C 121.7(18) . . ?
C5C C6C C7C 115.0(17) . . ?
C6C C5C C4C 117.5(19) . . ?
C6C C5C C9C 124.6(17) . . ?
C4C C5C C9C 117.6(18) . . ?
C3C C4C C5C 122(2) . . ?
C3C C4C H4C 119.2 . . ?
C5C C4C H4C 119.2 . . ?
C4C C3C C2C 120.9(18) . . ?
C4C C3C H3C1 119.6 . . ?
C2C C3C H3C1 119.6 . . ?
C3C C2C C1C 118.5(19) . . ?
C3C C2C H2C 120.7 . . ?
C1C C2C H2C 120.7 . . ?
C9C C1C N1C 128.3(17) . . ?
C9C C1C C2C 117.4(18) . . ?
N1C C1C C2C 114.3(18) . . ?
C1C C9C N2C 118.8(16) . . ?
C1C C9C C5C 123.8(16) . . ?
N2C C9C C5C 117.4(16) . . ?
O3C C10C N3C 122.7(15) . . ?
O3C C10C C8C 122(3) . . ?
N3C C10C C8C 115(3) . . ?
C18C N4C C19C 117.2 . . ?
N4C C18C C17C 125.2 . . ?
N4C C18C C20C 118.2(10) . . ?
C17C C18C C20C 116.6(10) . . ?
C16C C17C C18C 117.6 . . ?
C16C C17C H17C 121.2 . . ?
C18C C17C H17C 121.2 . . ?
O1_12 C16C C17C 126.8(8) . . ?
O1_12 C16C C15C 113.5(8) . . ?
C17C C16C C15C 119.7 . . ?
C14C C15C C19C 119.5 . . ?
C14C C15C C16C 123.6 . . ?
C19C C15C C16C 116.8 . . ?
C13C C14C C15C 119.9 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C14C C13C C12C 121.4 . . ?
C14C C13C H13C 119.3 . . ?
C12C C13C H13C 119.3 . . ?
C11C C12C C13C 120.2 . . ?
C11C C12C H12D 119.9 . . ?
C13C C12C H12D 119.9 . . ?
C12C C11C N3C 122.6(9) . . ?
C12C C11C C19C 119.3 . . ?
N3C C11C C19C 118.1(9) . . ?
N4C C19C C15C 123.3 . . ?
N4C C19C C11C 117.3 . . ?
C15C C19C C11C 119.3 . . ?
O4C C20C N5C 121.6(12) . . ?
O4C C20C C18C 119.1(16) . . ?
N5C C20C C18C 118.6(16) . . ?
C28C N6C C29C 114.0(17) . . ?
N6C C28C C27C 131(2) . . ?
N6C C28C C30C 114.9(16) . . ?
C27C C28C C30C 113.8(17) . . ?
C26C C27C C28C 116.2(18) . . ?
C26C C27C H27E 121.9 . . ?
C28C C27C H27E 121.9 . . ?
C27C C26C O1_13 127.1(19) . . ?
C27C C26C C25C 120(2) . . ?
O1_13 C26C C25C 113(2) . . ?
C24C C25C C26C 123(2) . . ?
C24C C25C C29C 120.9(17) . . ?
C26C C25C C29C 116(2) . . ?
C25C C24C C23C 119(2) . . ?
C25C C24C H24E 120.4 . . ?
C23C C24C H24E 120.4 . . ?
C22C C23C C24C 119(2) . . ?
C22C C23C H23C 120.4 . . ?
C24C C23C H23C 120.4 . . ?
C21C C22C C23C 121(2) . . ?
C21C C22C H22C 119.6 . . ?
C23C C22C H22C 119.6 . . ?
C22C C21C C29C 125(2) . . ?
C22C C21C N5C 121.7(17) . . ?
C29C C21C N5C 113(2) . . ?
N6C C29C C21C 123.6(19) . . ?
N6C C29C C25C 122.2(17) . . ?
C21C C29C C25C 113(2) . . ?
O5C C30C N7C 124.8(18) . . ?
O5C C30C C28C 122.4(18) . . ?
N7C C30C C28C 112.7(16) . . ?
C31C N8C C35C 120.0 . . ?
N7C C31C C32C 129.4(12) . . ?
N7C C31C N8C 110.4(12) . . ?
C32C C31C N8C 120.0 . . ?
C31C C32C C33C 120.0 . . ?
C31C C32C H32C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33D 120.0 . . ?
C32C C33C H33D 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
N9C C35C C34C 128.2(15) . . ?
N9C C35C N8C 111.7(15) . . ?
C34C C35C N8C 120.0 . . ?
O6C C36C N9C 122(3) . . ?
O6C C36C C1D 128(3) . . ?
N9C C36C C1D 109(2) . . ?
O7C C37C C9D 121(3) . . ?
O7C C37C N12C 122(3) . . ?
C9D C37C N12C 117(3) . . ?
O8C C38C N15C 135.3(16) . . ?
O8C C38C C17D 114(2) . . ?
N15C C38C C17D 111(2) . . ?
O9C C39C C29D 129.5(18) . . ?
O9C C39C N21C 119(2) . . ?
C29D C39C N21C 111.6(19) . . ?
O10C C40C N24C 133.8(12) . . ?
O10C C40C C36D 116.7(19) . . ?
N24C C40C C36D 109.3(17) . . ?
O11C C41C N27C 120.0(17) . . ?
O11C C41C C44D 127.1(18) . . ?
N27C C41C C44D 112.9(16) . . ?
O12C C42C N29C 127.6(9) . . ?
O12C C42C C43C 121.8(14) . . ?
N29C C42C C43C 110.6(12) . . ?
C43C N30C C51C 117.2 . . ?
N30C C43C C44C 125.2 . . ?
N30C C43C C42C 122.0(9) . . ?
C44C C43C C42C 112.7(9) . . ?
C45C C44C C43C 117.6 . . ?
C45C C44C H44C 121.2 . . ?
C43C C44C H44C 121.2 . . ?
O1_18 C45C C44C 125.6(7) . . ?
O1_18 C45C C46C 114.6(7) . . ?
C44C C45C C46C 119.7 . . ?
C47C C46C C51C 119.5 . . ?
C47C C46C C45C 123.6 . . ?
C51C C46C C45C 116.8 . . ?
C48C C47C C46C 119.9 . . ?
C48C C47C H47C 120.0 . . ?
C46C C47C H47C 120.0 . . ?
C47C C48C C49C 121.4 . . ?
C47C C48C H48C 119.3 . . ?
C49C C48C H48C 119.3 . . ?
C50C C49C C48C 120.2 . . ?
C50C C49C H49C 119.9 . . ?
C48C C49C H49C 119.9 . . ?
C49C C50C N31C 122.9(7) . . ?
C49C C50C C51C 119.3 . . ?
N31C C50C C51C 117.8(7) . . ?
N30C C51C C46C 123.4 . . ?
N30C C51C C50C 117.3 . . ?
C46C C51C C50C 119.3 . . ?
O13C C52C N31C 124.5(12) . . ?
O13C C52C C53C 122.2(18) . . ?
N31C C52C C53C 112.9(16) . . ?
C53C N32C C61C 113.2(14) . . ?
N32C C53C C54C 128.2(12) . . ?
N32C C53C C52C 116.7(18) . . ?
C54C C53C C52C 115.0(18) . . ?
C55C C54C C53C 117.1(15) . . ?
C55C C54C H54C 121.5 . . ?
C53C C54C H54C 121.5 . . ?
O1_19 C55C C56C 121.0(16) . . ?
O1_19 C55C C54C 121.9(17) . . ?
C56C C55C C54C 117.1(18) . . ?
C61C C56C C55C 122.2(17) . . ?
C61C C56C C57C 116.7(19) . . ?
C55C C56C C57C 121.1(19) . . ?
C58C C57C C56C 118.7(19) . . ?
C58C C57C H57C 120.7 . . ?
C56C C57C H57C 120.7 . . ?
C57C C58C C59C 125.2(17) . . ?
C57C C58C H58C 117.4 . . ?
C59C C58C H58C 117.4 . . ?
C60C C59C C58C 112.1(17) . . ?
C60C C59C H59C 123.9 . . ?
C58C C59C H59C 123.9 . . ?
C61C C60C N33C 118.4(16) . . ?
C61C C60C C59C 125.5(19) . . ?
N33C C60C C59C 116.1(17) . . ?
C60C C61C C56C 121(2) . . ?
C60C C61C N32C 116.7(17) . . ?
C56C C61C N32C 121.9(16) . . ?
O14C C62C N33C 119.6(16) . . ?
O14C C62C C63C 127.2(19) . . ?
N33C C62C C63C 113.2(15) . . ?
C63C N34C C71C 117.2 . . ?
N34C C63C C64C 125.2 . . ?
N34C C63C C62C 119.7(10) . . ?
C64C C63C C62C 115.1(10) . . ?
C65C C64C C63C 117.6 . . ?
C65C C64C H64C 121.2 . . ?
C63C C64C H64C 121.2 . . ?
O1_20 C65C C64C 129.5(8) . . ?
O1_20 C65C C66C 110.6(8) . . ?
C64C C65C C66C 119.7 . . ?
C67C C66C C71C 119.5 . . ?
C67C C66C C65C 123.6 . . ?
C71C C66C C65C 116.8 . . ?
C68C C67C C66C 119.9 . . ?
C68C C67C H67C 120.0 . . ?
C66C C67C H67C 120.0 . . ?
C67C C68C C69C 121.4 . . ?
C67C C68C H68C 119.3 . . ?
C69C C68C H68C 119.3 . . ?
C70C C69C C68C 120.2 . . ?
C70C C69C H69C 119.9 . . ?
C68C C69C H69C 119.9 . . ?
C69C C70C C71C 119.3 . . ?
C69C C70C N35C 120.0(8) . . ?
C71C C70C N35C 120.7(8) . . ?
N34C C71C C66C 123.3 . . ?
N34C C71C C70C 117.3 . . ?
C66C C71C C70C 119.3 . . ?
C8D N10C C1D 120(3) . . ?
C7D N11C C8D 122(3) . . ?
N10C C1D C2D 124(3) . . ?
N10C C1D C36C 123(3) . . ?
C2D C1D C36C 114(3) . . ?
C3D C2D C1D 114(3) . . ?
C3D C2D H2D 123.0 . . ?
C1D C2D H2D 123.0 . . ?
O1_14 C3D C2D 127(3) . . ?
O1_14 C3D C4D 113(3) . . ?
C2D C3D C4D 119(3) . . ?
C8D C4D C3D 117(3) . . ?
C8D C4D C5D 126(3) . . ?
C3D C4D C5D 116(3) . . ?
C6D C5D C4D 113(3) . . ?
C6D C5D H5D 123.3 . . ?
C4D C5D H5D 123.3 . . ?
C7D C6D C5D 117(3) . . ?
C7D C6D H6D 121.4 . . ?
C5D C6D H6D 121.4 . . ?
N11C C7D N12C 114(3) . . ?
N11C C7D C6D 125(3) . . ?
N12C C7D C6D 121(3) . . ?
N10C C8D C4D 125(3) . . ?
N10C C8D N11C 119(3) . . ?
C4D C8D N11C 116(3) . . ?
C16D N13C C9D 112(2) . . ?
C15D N14C C16D 115(2) . . ?
C10D C9D C37C 126(3) . . ?
C10D C9D N13C 121(3) . . ?
C37C C9D N13C 113(2) . . ?
C11D C10D C9D 126(3) . . ?
C11D C10D H10D 117.0 . . ?
C9D C10D H10D 117.0 . . ?
C10D C11D O1_15 134(2) . . ?
C10D C11D C12D 119(2) . . ?
O1_15 C11D C12D 107(2) . . ?
C16D C12D C13D 122(2) . . ?
C16D C12D C11D 110(2) . . ?
C13D C12D C11D 128(3) . . ?
C14D C13D C12D 120(2) . . ?
C14D C13D H13D 120.1 . . ?
C12D C13D H13D 120.1 . . ?
C13D C14D C15D 116(2) . . ?
C13D C14D H14D 122.2 . . ?
C15D C14D H14D 122.2 . . ?
N14C C15D C14D 130(2) . . ?
N14C C15D N15C 111.5(19) . . ?
C14D C15D N15C 118(2) . . ?
N13C C16D C12D 132(2) . . ?
N13C C16D N14C 111(2) . . ?
C12D C16D N14C 118(2) . . ?
N16C N17C C20D 120.0 . . ?
N16C N17C Cu02 124.4(8) . . ?
C20D N17C Cu02 115.6(8) . . ?
N17C N16C C17D 120.0 . . ?
C18D C17D N16C 120.0 . . ?
C18D C17D C38C 124.0(17) . . ?
N16C C17D C38C 115.9(17) . . ?
C17D C18D C19D 120.0 . . ?
C17D C18D H18D 120.0 . . ?
C19D C18D H18D 120.0 . . ?
C18D C19D C20D 120.0 . . ?
C18D C19D H19D 120.0 . . ?
C20D C19D H19D 120.0 . . ?
C19D C20D N17C 120.0 . . ?
C19D C20D C21D 129.7(13) . . ?
N17C C20D C21D 110.3(13) . . ?
N18C C21D C22D 123.9(14) . . ?
N18C C21D C20D 118.5(17) . . ?
C22D C21D C20D 116.9(18) . . ?
C21D C22D C23D 117(2) . . ?
C21D C22D H22D 121.6 . . ?
C23D C22D H22D 121.6 . . ?
C24D C23D C22D 118(2) . . ?
C24D C23D H23D 121.2 . . ?
C22D C23D H23D 121.2 . . ?
C25D C24D C23D 118.4(19) . . ?
C25D C24D H24F 120.8 . . ?
C23D C24D H24F 120.8 . . ?
N18C C25D C24D 122.4(19) . . ?
N18C C25D C26D 118.9(15) . . ?
C24D C25D C26D 118.1(17) . . ?
C27D C26D N19C 121.6(18) . . ?
C27D C26D C25D 126.6(17) . . ?
N19C C26D C25D 111.8(15) . . ?
C26D C27D C28D 121.6(18) . . ?
C26D C27D H27F 119.2 . . ?
C28D C27D H27F 119.2 . . ?
C27D C28D C29D 113.1(18) . . ?
C27D C28D H28D 123.4 . . ?
C29D C28D H28D 123.4 . . ?
N20C C29D C28D 121.3(19) . . ?
N20C C29D C39C 123(2) . . ?
C28D C29D C39C 115.3(19) . . ?
C30D N22C C37D 117.3 . . ?
C36D N23C C37D 118.1 . . ?
N22C C30D N21C 111.0(8) . . ?
N22C C30D C31D 125.4 . . ?
N21C C30D C31D 123.5(8) . . ?
C32D C31D C30D 117.9 . . ?
C32D C31D H31D 121.0 . . ?
C30D C31D H31D 121.0 . . ?
C31D C32D C33D 118.9 . . ?
C31D C32D H32D 120.6 . . ?
C33D C32D H32D 120.6 . . ?
C32D C33D C37D 118.8 . . ?
C32D C33D C34D 124.8 . . ?
C37D C33D C34D 116.5 . . ?
O1_16 C34D C35D 126.6(8) . . ?
O1_16 C34D C33D 114.1(8) . . ?
C35D C34D C33D 119.3 . . ?
C34D C35D C36D 119.7 . . ?
C34D C35D H35D 120.2 . . ?
C36D C35D H35D 120.2 . . ?
N23C C36D C35D 122.2 . . ?
N23C C36D C40C 118.4(13) . . ?
C35D C36D C40C 119.4(13) . . ?
N23C C37D N22C 114.2 . . ?
N23C C37D C33D 124.3 . . ?
N22C C37D C33D 121.6 . . ?
C38D N25C C45D 124(2) . . ?
C44D N26C C45D 116.3(17) . . ?
N25C C38D N24C 115(2) . . ?
N25C C38D C39D 122(2) . . ?
N24C C38D C39D 123(2) . . ?
C40D C39D C38D 117(2) . . ?
C40D C39D H39D 121.6 . . ?
C38D C39D H39D 121.6 . . ?
C39D C40D C41D 122.4(18) . . ?
C39D C40D H40D 118.8 . . ?
C41D C40D H40D 118.8 . . ?
C42D C41D C45D 118(2) . . ?
C42D C41D C40D 125.4(19) . . ?
C45D C41D C40D 116.9(19) . . ?
O1_17 C42D C43D 124.2(19) . . ?
O1_17 C42D C41D 116(2) . . ?
C43D C42D C41D 119.7(17) . . ?
C44D C43D C42D 114.8(19) . . ?
C44D C43D H43D 122.6 . . ?
C42D C43D H43D 122.6 . . ?
N26C C44D C43D 130(2) . . ?
N26C C44D C41C 115.3(18) . . ?
C43D C44D C41C 114.3(18) . . ?
N26C C45D N25C 121.0(18) . . ?
N26C C45D C41D 121(2) . . ?
N25C C45D C41D 118(2) . . ?
C46D N28C C50D 120.0 . . ?
N27C C46D N28C 113.3(11) . . ?
N27C C46D C47D 126.7(11) . . ?
N28C C46D C47D 120.0 . . ?
C46D C47D C48D 120.0 . . ?
C46D C47D H47D 120.0 . . ?
C48D C47D H47D 120.0 . . ?
C49D C48D C47D 120.0 . . ?
C49D C48D H48D 120.0 . . ?
C47D C48D H48D 120.0 . . ?
C48D C49D C50D 120.0 . . ?
C48D C49D H49D 120.0 . . ?
C50D C49D H49D 120.0 . . ?
C49D C50D N28C 120.0 . . ?
C49D C50D N29C 130.5(12) . . ?
N28C C50D N29C 109.5(12) . . ?
O1_1 C1_1 C2_1 109.9(11) . . ?
O1_1 C1_1 H1A_1 109.7 . . ?
C2_1 C1_1 H1A_1 109.7 . . ?
O1_1 C1_1 H1B_1 109.7 . . ?
C2_1 C1_1 H1B_1 109.7 . . ?
H1A_1 C1_1 H1B_1 108.2 . . ?
C6A O1_1 C1_1 121.4(11) . . ?
C1_1 C2_1 C4_1 108.1(13) . . ?
C1_1 C2_1 C3_1 110.9(15) . . ?
C4_1 C2_1 C3_1 107.3(17) . . ?
C1_1 C2_1 H2_1 110.2 . . ?
C4_1 C2_1 H2_1 110.2 . . ?
C3_1 C2_1 H2_1 110.2 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_1 C4_1 H4A_1 109.5 . . ?
C2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C1_2 O1_2 C16A 117.0(14) . . ?
O1_2 C1_2 C2_2 105.2(14) . . ?
O1_2 C1_2 H1A_2 110.7 . . ?
C2_2 C1_2 H1A_2 110.7 . . ?
O1_2 C1_2 H1B_2 110.7 . . ?
C2_2 C1_2 H1B_2 110.7 . . ?
H1A_2 C1_2 H1B_2 108.8 . . ?
C1_2 C2_2 C4_2 114(2) . . ?
C1_2 C2_2 C3_2 107.9(15) . . ?
C4_2 C2_2 C3_2 119(2) . . ?
C1_2 C2_2 H2_2 105.0 . . ?
C4_2 C2_2 H2_2 105.0 . . ?
C3_2 C2_2 H2_2 105.0 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 108.4 . . ?
C2_2 C4_2 H4B_2 109.9 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 110.1 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C26A O1_3 C1_3 123.2(13) . . ?
O1_3 C1_3 C2_3 110.9(13) . . ?
O1_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
O1_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 108.0 . . ?
C1_3 C2_3 C4_3 108.6(13) . . ?
C1_3 C2_3 C3_3 113.1(15) . . ?
C4_3 C2_3 C3_3 111.0(16) . . ?
C1_3 C2_3 H2_3 108.0 . . ?
C4_3 C2_3 H2_3 108.0 . . ?
C3_3 C2_3 H2_3 108.0 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C3B O1_4 C1_4 112.1(19) . . ?
O1_4 C1_4 C2_4 104.2(18) . . ?
O1_4 C1_4 H1A_4 110.9 . . ?
C2_4 C1_4 H1A_4 110.9 . . ?
O1_4 C1_4 H1B_4 110.9 . . ?
C2_4 C1_4 H1B_4 110.9 . . ?
H1A_4 C1_4 H1B_4 108.9 . . ?
C1_4 C2_4 C3_4 122(3) . . ?
C1_4 C2_4 C4_4 116(2) . . ?
C3_4 C2_4 C4_4 116(3) . . ?
C1_4 C2_4 H2_4 98.4 . . ?
C3_4 C2_4 H2_4 98.4 . . ?
C4_4 C2_4 H2_4 98.4 . . ?
C2_4 C3_4 H1_4 111.2 . . ?
C2_4 C3_4 H3B_4 113.0 . . ?
H1_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 104.1 . . ?
H1_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C11B O1_5 C1_5 115.8(16) . . ?
O1_5 C1_5 C2_5 105.1(13) . . ?
O1_5 C1_5 H1A_5 110.7 . . ?
C2_5 C1_5 H1A_5 110.7 . . ?
O1_5 C1_5 H1B_5 110.7 . . ?
C2_5 C1_5 H1B_5 110.7 . . ?
H1A_5 C1_5 H1B_5 108.8 . . ?
C1_5 C2_5 C4_5 120.9(17) . . ?
C1_5 C2_5 C3_5 104.5(14) . . ?
C4_5 C2_5 C3_5 114.1(19) . . ?
C1_5 C2_5 H2_5 105.3 . . ?
C4_5 C2_5 H2_5 105.3 . . ?
C3_5 C2_5 H2_5 105.3 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C4_5 H4A_5 108.6 . . ?
C2_5 C4_5 H4B_5 110.1 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.8 . . ?
H4A_5 C4_5 H4C_5 109.4 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C34B O1_6 C1_6 121.3(15) . . ?
O1_6 C1_6 C2_6 111.0(16) . . ?
O1_6 C1_6 H1A_6 109.4 . . ?
C2_6 C1_6 H1A_6 109.4 . . ?
O1_6 C1_6 H1B_6 109.4 . . ?
C2_6 C1_6 H1B_6 109.4 . . ?
H1A_6 C1_6 H1B_6 108.0 . . ?
C1_6 C2_6 C3_6 108.2(19) . . ?
C1_6 C2_6 C4_6 111.9(18) . . ?
C3_6 C2_6 C4_6 110.1(19) . . ?
C1_6 C2_6 H2_6 108.8 . . ?
C3_6 C2_6 H2_6 108.8 . . ?
C4_6 C2_6 H2_6 108.8 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C42B O1_7 C1_7 117.1(17) . . ?
O1_7 C1_7 C2_7 108.5(16) . . ?
O1_7 C1_7 H1A_7 110.0 . . ?
C2_7 C1_7 H1A_7 110.0 . . ?
O1_7 C1_7 H1B_7 110.0 . . ?
C2_7 C1_7 H1B_7 110.0 . . ?
H1A_7 C1_7 H1B_7 108.4 . . ?
C1_7 C2_7 C4_7 111(2) . . ?
C1_7 C2_7 C3_7 114(2) . . ?
C4_7 C2_7 C3_7 110.1(12) . . ?
C1_7 C2_7 H2_7 107.4 . . ?
C4_7 C2_7 H2_7 107.4 . . ?
C3_7 C2_7 H2_7 107.4 . . ?
C2_7 C3_7 H3A_7 112.3 . . ?
C2_7 C3_7 H3B_7 108.1 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 107.9 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C2_7 C4_7 H4A_7 109.5 . . ?
C2_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C2_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C45A O1_8 C1_8 120.5(12) . . ?
O1_8 C1_8 C2_8 109.6(10) . . ?
O1_8 C1_8 H1A_8 109.7 . . ?
C2_8 C1_8 H1A_8 109.7 . . ?
O1_8 C1_8 H1B_8 109.7 . . ?
C2_8 C1_8 H1B_8 109.7 . . ?
H1A_8 C1_8 H1B_8 108.2 . . ?
C1_8 C2_8 C4_8 109.6(13) . . ?
C1_8 C2_8 C3_8 110.9(12) . . ?
C4_8 C2_8 C3_8 111.3(15) . . ?
C1_8 C2_8 H2_8 108.3 . . ?
C4_8 C2_8 H2_8 108.3 . . ?
C3_8 C2_8 H2_8 108.3 . . ?
C2_8 C3_8 H3A_8 109.5 . . ?
C2_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C2_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C2_8 C4_8 H4A_8 109.5 . . ?
C2_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
C2_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C55A O1_9 C1_9 120.3(10) . . ?
O1_9 C1_9 C2_9 111.8(10) . . ?
O1_9 C1_9 H1A_9 109.3 . . ?
C2_9 C1_9 H1A_9 109.3 . . ?
O1_9 C1_9 H1B_9 109.3 . . ?
C2_9 C1_9 H1B_9 109.3 . . ?
H1A_9 C1_9 H1B_9 107.9 . . ?
C1_9 C2_9 C3_9 108.0(12) . . ?
C1_9 C2_9 C4_9 111.3(11) . . ?
C3_9 C2_9 C4_9 114.7(13) . . ?
C1_9 C2_9 H2_9 107.5 . . ?
C3_9 C2_9 H2_9 107.5 . . ?
C4_9 C2_9 H2_9 107.5 . . ?
C2_9 C3_9 H3A_9 109.5 . . ?
C2_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C2_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C2_9 C4_9 H4A_9 109.5 . . ?
C2_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
C2_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C65A O1_10 C1_10 113.2(18) . . ?
O1_10 C1_10 C2_10 107.3(19) . . ?
O1_10 C1_10 H1A_10 110.3 . . ?
C2_10 C1_10 H1A_10 110.3 . . ?
O1_10 C1_10 H1B_10 110.3 . . ?
C2_10 C1_10 H1B_10 110.3 . . ?
H1A_10 C1_10 H1B_10 108.5 . . ?
C1_10 C2_10 C3_10 98.1(19) . . ?
C1_10 C2_10 C4_10 124(2) . . ?
C3_10 C2_10 C4_10 109.6(11) . . ?
C1_10 C2_10 H2_10 108.1 . . ?
C3_10 C2_10 H2_10 108.1 . . ?
C4_10 C2_10 H2_10 108.1 . . ?
C2_10 C3_10 H3A_10 109.5 . . ?
C2_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C2_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C2_10 C4_10 H4A_10 109.5 . . ?
C2_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C2_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
O1_11 C1_11 C2_11 110.3(14) . . ?
O1_11 C1_11 H1A_11 109.6 . . ?
C2_11 C1_11 H1A_11 109.6 . . ?
O1_11 C1_11 H1B_11 109.6 . . ?
C2_11 C1_11 H1B_11 109.6 . . ?
H1A_11 C1_11 H1B_11 108.1 . . ?
C6C O1_11 C1_11 124.1(15) . . ?
C1_11 C2_11 C4_11 104.6(16) . . ?
C1_11 C2_11 C3_11 111.6(17) . . ?
C4_11 C2_11 C3_11 119(2) . . ?
C1_11 C2_11 H2_11 106.9 . . ?
C4_11 C2_11 H2_11 106.9 . . ?
C3_11 C2_11 H2_11 106.9 . . ?
C2_11 C3_11 H3A_11 109.5 . . ?
C2_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C2_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C2_11 C4_11 H4A_11 109.5 . . ?
C2_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C2_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C16C O1_12 C1_12 117.4(12) . . ?
O1_12 C1_12 C2_12 106.3(13) . . ?
O1_12 C1_12 H1A_12 110.5 . . ?
C2_12 C1_12 H1A_12 110.5 . . ?
O1_12 C1_12 H1B_12 110.5 . . ?
C2_12 C1_12 H1B_12 110.5 . . ?
H1A_12 C1_12 H1B_12 108.7 . . ?
C1_12 C2_12 C3_12 108.2(15) . . ?
C1_12 C2_12 C4_12 123(2) . . ?
C3_12 C2_12 C4_12 103(2) . . ?
C1_12 C2_12 H2_12 107.3 . . ?
C3_12 C2_12 H2_12 107.3 . . ?
C4_12 C2_12 H2_12 107.3 . . ?
C2_12 C3_12 H3A_12 109.5 . . ?
C2_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C2_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C2_12 C4_12 H4A_12 109.5 . . ?
C2_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C2_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C26C O1_13 C1_13 116.3(14) . . ?
O1_13 C1_13 C2_13 109.6(11) . . ?
O1_13 C1_13 H1A_13 109.8 . . ?
C2_13 C1_13 H1A_13 109.8 . . ?
O1_13 C1_13 H1B_13 109.8 . . ?
C2_13 C1_13 H1B_13 109.8 . . ?
H1A_13 C1_13 H1B_13 108.2 . . ?
C1_13 C2_13 C4_13 113.0(15) . . ?
C1_13 C2_13 C3_13 110.1(11) . . ?
C4_13 C2_13 C3_13 110.9(14) . . ?
C1_13 C2_13 H2_13 107.5 . . ?
C4_13 C2_13 H2_13 107.5 . . ?
C3_13 C2_13 H2_13 107.5 . . ?
C2_13 C3_13 H3A_13 109.5 . . ?
C2_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
C2_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C2_13 C4_13 H4A_13 109.5 . . ?
C2_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
C2_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C3D O1_14 C1_14 107(2) . . ?
O1_14 C1_14 C2_14 90.7(17) . . ?
O1_14 C1_14 H1A_14 113.5 . . ?
C2_14 C1_14 H1A_14 113.5 . . ?
O1_14 C1_14 H1B_14 113.5 . . ?
C2_14 C1_14 H1B_14 113.5 . . ?
H1A_14 C1_14 H1B_14 110.8 . . ?
C1_14 C2_14 C4_14 111(2) . . ?
C1_14 C2_14 C3_14 110(2) . . ?
C4_14 C2_14 C3_14 111.6(12) . . ?
C1_14 C2_14 H2_14 108.2 . . ?
C4_14 C2_14 H2_14 108.2 . . ?
C3_14 C2_14 H2_14 108.2 . . ?
C2_14 C3_14 H1_14 113.0 . . ?
C2_14 C3_14 H3B_14 107.1 . . ?
H1_14 C3_14 H3B_14 109.5 . . ?
C2_14 C3_14 H3_14 108.3 . . ?
H1_14 C3_14 H3_14 109.5 . . ?
H3B_14 C3_14 H3_14 109.5 . . ?
C2_14 C4_14 H4_14 109.5 . . ?
C2_14 C4_14 H4B_14 109.5 . . ?
H4_14 C4_14 H4B_14 109.5 . . ?
C2_14 C4_14 H5_14 109.5 . . ?
H4_14 C4_14 H5_14 109.5 . . ?
H4B_14 C4_14 H5_14 109.5 . . ?
C11D O1_15 C1_15 110.8(17) . . ?
O1_15 C1_15 C2_15 110.5(16) . . ?
O1_15 C1_15 H1A_15 109.5 . . ?
C2_15 C1_15 H1A_15 109.5 . . ?
O1_15 C1_15 H1B_15 109.5 . . ?
C2_15 C1_15 H1B_15 109.5 . . ?
H1A_15 C1_15 H1B_15 108.1 . . ?
C1_15 C2_15 C4_15 107.7(18) . . ?
C1_15 C2_15 C3_15 114.2(19) . . ?
C4_15 C2_15 C3_15 111.5(12) . . ?
C1_15 C2_15 H2_15 107.7 . . ?
C4_15 C2_15 H2_15 107.7 . . ?
C3_15 C2_15 H2_15 107.7 . . ?
C2_15 C3_15 H3A_15 109.5 . . ?
C2_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
C2_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C2_15 C4_15 H4A_15 109.5 . . ?
C2_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C2_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C34D O1_16 C1_16 121.8(14) . . ?
O1_16 C1_16 C2_16 114.0(19) . . ?
O1_16 C1_16 H1A_16 108.7 . . ?
C2_16 C1_16 H1A_16 108.7 . . ?
O1_16 C1_16 H1B_16 108.7 . . ?
C2_16 C1_16 H1B_16 108.7 . . ?
H1A_16 C1_16 H1B_16 107.6 . . ?
C1_16 C2_16 C4_16 104(2) . . ?
C1_16 C2_16 C3_16 115(2) . . ?
C4_16 C2_16 C3_16 110(2) . . ?
C1_16 C2_16 H2_16 109.7 . . ?
C4_16 C2_16 H2_16 109.7 . . ?
C3_16 C2_16 H2_16 109.7 . . ?
C2_16 C3_16 H3A_16 109.5 . . ?
C2_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
C2_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C2_16 C4_16 H4A_16 109.5 . . ?
C2_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C2_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
C42D O1_17 C1_17 118.4(15) . . ?
O1_17 C1_17 C2_17 111.0(12) . . ?
O1_17 C1_17 H1A_17 109.4 . . ?
C2_17 C1_17 H1A_17 109.4 . . ?
O1_17 C1_17 H1B_17 109.4 . . ?
C2_17 C1_17 H1B_17 109.4 . . ?
H1A_17 C1_17 H1B_17 108.0 . . ?
C1_17 C2_17 C3_17 109.9(16) . . ?
C1_17 C2_17 C4_17 109.0(13) . . ?
C3_17 C2_17 C4_17 122.4(17) . . ?
C1_17 C2_17 H2_17 104.7 . . ?
C3_17 C2_17 H2_17 104.7 . . ?
C4_17 C2_17 H2_17 104.7 . . ?
C2_17 C3_17 H3A_17 109.5 . . ?
C2_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
C2_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
C2_17 C4_17 H4A_17 109.5 . . ?
C2_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
C2_17 C4_17 H4C_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?
C45C O1_18 C1_18 118.5(9) . . ?
O1_18 C1_18 C2_18 108.9(10) . . ?
O1_18 C1_18 H1A_18 109.9 . . ?
C2_18 C1_18 H1A_18 109.9 . . ?
O1_18 C1_18 H1B_18 109.9 . . ?
C2_18 C1_18 H1B_18 109.9 . . ?
H1A_18 C1_18 H1B_18 108.3 . . ?
C1_18 C2_18 C3_18 113.9(13) . . ?
C1_18 C2_18 C4_18 112.9(11) . . ?
C3_18 C2_18 C4_18 109.1(14) . . ?
C1_18 C2_18 H2_18 106.8 . . ?
C3_18 C2_18 H2_18 106.8 . . ?
C4_18 C2_18 H2_18 106.8 . . ?
C2_18 C3_18 H3A_18 109.5 . . ?
C2_18 C3_18 H3B_18 109.5 . . ?
H3A_18 C3_18 H3B_18 109.5 . . ?
C2_18 C3_18 H3C_18 109.5 . . ?
H3A_18 C3_18 H3C_18 109.5 . . ?
H3B_18 C3_18 H3C_18 109.5 . . ?
C2_18 C4_18 H4A_18 109.5 . . ?
C2_18 C4_18 H4B_18 109.5 . . ?
H4A_18 C4_18 H4B_18 109.5 . . ?
C2_18 C4_18 H4C_18 109.5 . . ?
H4A_18 C4_18 H4C_18 109.5 . . ?
H4B_18 C4_18 H4C_18 109.5 . . ?
C55C O1_19 C1_19 119.5(12) . . ?
O1_19 C1_19 C2_19 110.0(11) . . ?
O1_19 C1_19 H1A_19 109.7 . . ?
C2_19 C1_19 H1A_19 109.7 . . ?
O1_19 C1_19 H1B_19 109.7 . . ?
C2_19 C1_19 H1B_19 109.7 . . ?
H1A_19 C1_19 H1B_19 108.2 . . ?
C1_19 C2_19 C3_19 110.0(13) . . ?
C1_19 C2_19 C4_19 113.8(14) . . ?
C3_19 C2_19 C4_19 108.3(15) . . ?
C1_19 C2_19 H2_19 108.2 . . ?
C3_19 C2_19 H2_19 108.2 . . ?
C4_19 C2_19 H2_19 108.2 . . ?
C2_19 C3_19 H3A_19 109.5 . . ?
C2_19 C3_19 H3B_19 109.5 . . ?
H3A_19 C3_19 H3B_19 109.5 . . ?
C2_19 C3_19 H3C_19 109.5 . . ?
H3A_19 C3_19 H3C_19 109.5 . . ?
H3B_19 C3_19 H3C_19 109.5 . . ?
C2_19 C4_19 H4A_19 109.5 . . ?
C2_19 C4_19 H4B_19 109.5 . . ?
H4A_19 C4_19 H4B_19 109.5 . . ?
C2_19 C4_19 H4C_19 109.5 . . ?
H4A_19 C4_19 H4C_19 109.5 . . ?
H4B_19 C4_19 H4C_19 109.5 . . ?
C65C O1_20 C1_20 114.8(13) . . ?
O1_20 C1_20 C2_20 108.2(18) . . ?
O1_20 C1_20 H1A_20 110.1 . . ?
C2_20 C1_20 H1A_20 110.1 . . ?
O1_20 C1_20 H1B_20 110.1 . . ?
C2_20 C1_20 H1B_20 110.1 . . ?
H1A_20 C1_20 H1B_20 108.4 . . ?
C1_20 C2_20 C4_20 116(2) . . ?
C1_20 C2_20 C3_20 104(3) . . ?
C4_20 C2_20 C3_20 109.3(13) . . ?
C1_20 C2_20 H2_20 109.1 . . ?
C4_20 C2_20 H2_20 109.1 . . ?
C3_20 C2_20 H2_20 109.1 . . ?
C2_20 C3_20 H3A_20 108.9 . . ?
C2_20 C3_20 H3B_20 112.9 . . ?
H3A_20 C3_20 H3B_20 109.5 . . ?
C2_20 C3_20 H3C_20 106.5 . . ?
H3A_20 C3_20 H3C_20 109.5 . . ?
H3B_20 C3_20 H3C_20 109.5 . . ?
C2_20 C4_20 H4A_20 109.5 . . ?
C2_20 C4_20 H4B_20 109.5 . . ?
H4A_20 C4_20 H4B_20 109.5 . . ?
C2_20 C4_20 H4C_20 109.5 . . ?
H4A_20 C4_20 H4C_20 109.5 . . ?
H4B_20 C4_20 H4C_20 109.5 . . ?
Cl2_23 C9_23 Cl1_23 110.6(4) . . ?
Cl2_23 C9_23 Cl3_23 110.4(4) . . ?
Cl1_23 C9_23 Cl3_23 110.4(4) . . ?
Cl2_23 C9_23 H9_23 108.5 . . ?
Cl1_23 C9_23 H9_23 108.5 . . ?
Cl3_23 C9_23 H9_23 108.5 . . ?
Cl3_24 C9_24 Cl1_24 110.7(4) . . ?
Cl3_24 C9_24 Cl2_24 110.5(4) . . ?
Cl1_24 C9_24 Cl2_24 110.5(4) . . ?
Cl3_24 C9_24 H9_24 108.4 . . ?
Cl1_24 C9_24 H9_24 108.4 . . ?
Cl2_24 C9_24 H9_24 108.4 . . ?
Cl3_25 C9_25 Cl1_25 110.6(4) . . ?
Cl3_25 C9_25 Cl2_25 110.6(4) . . ?
Cl1_25 C9_25 Cl2_25 110.6(4) . . ?
Cl3_25 C9_25 H9_25 108.3 . . ?
Cl1_25 C9_25 H9_25 108.3 . . ?
Cl2_25 C9_25 H9_25 108.3 . . ?
Cl3_27 C9_27 Cl2_27 110.7(4) . . ?
Cl3_27 C9_27 Cl1_27 110.7(4) . . ?
Cl2_27 C9_27 Cl1_27 110.6(4) . . ?
Cl3_27 C9_27 H9_27 108.3 . . ?
Cl2_27 C9_27 H9_27 108.3 . . ?
Cl1_27 C9_27 H9_27 108.3 . . ?
Cl3_28 C9_28 Cl1_28 110.9(4) . . ?
Cl3_28 C9_28 Cl2_28 111.1(4) . . ?
Cl1_28 C9_28 Cl2_28 110.8(4) . . ?
Cl3_28 C9_28 H9_28 108.0 . . ?
Cl1_28 C9_28 H9_28 108.0 . . ?
Cl2_28 C9_28 H9_28 108.0 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N19A Cu01 N36A C72A -23(4) . . . . ?
N17A Cu01 N36A C72A 157(4) . . . . ?
N17C Cu02 N36C C72C 178(1) . . . . ?
N19C Cu02 N36C C72C 0(5) . . . . ?
C9A N2A C8A C7A -2.7 . . . . ?
C9A N2A C8A C10A -179.2(10) . . . . ?
N2A C8A C7A C6A 2.9 . . . . ?
C10A C8A C7A C6A 179.6(10) . . . . ?
C8A C7A C6A O1_1 175.7(9) . . . . ?
C8A C7A C6A C5A 1.3 . . . . ?
O1_1 C6A C5A C4A 1.5(8) . . . . ?
C7A C6A C5A C4A 176.6 . . . . ?
O1_1 C6A C5A C9A 179.9(8) . . . . ?
C7A C6A C5A C9A -5.0 . . . . ?
C9A C5A C4A C3A -0.6 . . . . ?
C6A C5A C4A C3A 177.7 . . . . ?
C5A C4A C3A C2A -3.0 . . . . ?
C4A C3A C2A C1A 1.8 . . . . ?
C3A C2A C1A N1A 164.7(9) . . . . ?
C3A C2A C1A C9A 2.8 . . . . ?
O1A N1A C1A C2A 26.3(16) . . . . ?
O2A N1A C1A C2A -160.3(10) . . . . ?
O1A N1A C1A C9A -172.8(11) . . . . ?
O2A N1A C1A C9A 0.6(16) . . . . ?
C8A N2A C9A C5A -1.7 . . . . ?
C8A N2A C9A C1A 177.0 . . . . ?
C4A C5A C9A N2A -176.2 . . . . ?
C6A C5A C9A N2A 5.4 . . . . ?
C4A C5A C9A C1A 5.2 . . . . ?
C6A C5A C9A C1A -173.3 . . . . ?
C2A C1A C9A N2A 175.0 . . . . ?
N1A C1A C9A N2A 15.1(9) . . . . ?
C2A C1A C9A C5A -6.3 . . . . ?
N1A C1A C9A C5A -166.1(9) . . . . ?
C11A N3A C10A O3A 12(4) . . . . ?
C11A N3A C10A C8A -175.6(11) . . . . ?
N2A C8A C10A O3A -175.1(19) . . . . ?
C7A C8A C10A O3A 8(3) . . . . ?
N2A C8A C10A N3A 12.2(19) . . . . ?
C7A C8A C10A N3A -164.7(12) . . . . ?
C19A N4A C18A C17A -2.7 . . . . ?
C19A N4A C18A C20A -170.7(13) . . . . ?
N4A C18A C17A C16A 2.9 . . . . ?
C20A C18A C17A C16A 172.1(12) . . . . ?
C18A C17A C16A C15A 1.2 . . . . ?
C18A C17A C16A O1_2 163.7(11) . . . . ?
C17A C16A C15A C14A 176.6 . . . . ?
O1_2 C16A C15A C14A 11.8(10) . . . . ?
C17A C16A C15A C19A -5.0 . . . . ?
O1_2 C16A C15A C19A -169.8(10) . . . . ?
C19A C15A C14A C13A -0.6 . . . . ?
C16A C15A C14A C13A 177.7 . . . . ?
C15A C14A C13A C12A -3.0 . . . . ?
C14A C13A C12A C11A 1.8 . . . . ?
C13A C12A C11A N3A 164.3(10) . . . . ?
C13A C12A C11A C19A 2.8 . . . . ?
C10A N3A C11A C12A 11(2) . . . . ?
C10A N3A C11A C19A 173.0(14) . . . . ?
C18A N4A C19A C15A -1.7 . . . . ?
C18A N4A C19A C11A 177.0 . . . . ?
C14A C15A C19A N4A -176.1 . . . . ?
C16A C15A C19A N4A 5.4 . . . . ?
C14A C15A C19A C11A 5.2 . . . . ?
C16A C15A C19A C11A -173.3 . . . . ?
C12A C11A C19A N4A 175.0 . . . . ?
N3A C11A C19A N4A 12.5(9) . . . . ?
C12A C11A C19A C15A -6.3 . . . . ?
N3A C11A C19A C15A -168.8(9) . . . . ?
C21A N5A C20A O4A 2(3) . . . . ?
C21A N5A C20A C18A -168.6(13) . . . . ?
N4A C18A C20A O4A -176(2) . . . . ?
C17A C18A C20A O4A 15(3) . . . . ?
N4A C18A C20A N5A -6(2) . . . . ?
C17A C18A C20A N5A -175.6(13) . . . . ?
C29A N6A C28A C27A -2.6 . . . . ?
C29A N6A C28A C30A -173.2(9) . . . . ?
N6A C28A C27A C26A 2.8 . . . . ?
C30A C28A C27A C26A 173.6(9) . . . . ?
C28A C27A C26A O1_3 166.8(11) . . . . ?
C28A C27A C26A C25A 1.3 . . . . ?
O1_3 C26A C25A C24A 10.7(10) . . . . ?
C27A C26A C25A C24A 176.6 . . . . ?
O1_3 C26A C25A C29A -171.0(10) . . . . ?
C27A C26A C25A C29A -5.0 . . . . ?
C29A C25A C24A C23A -0.6 . . . . ?
C26A C25A C24A C23A 177.7 . . . . ?
C25A C24A C23A C22A -3.0 . . . . ?
C24A C23A C22A C21A 1.8 . . . . ?
C23A C22A C21A N5A 168.3(9) . . . . ?
C23A C22A C21A C29A 2.9 . . . . ?
C20A N5A C21A C22A 22.2(18) . . . . ?
C20A N5A C21A C29A -172.0(13) . . . . ?
C28A N6A C29A C25A -1.7 . . . . ?
C28A N6A C29A C21A 177.0 . . . . ?
C24A C25A C29A N6A -176.2 . . . . ?
C26A C25A C29A N6A 5.4 . . . . ?
C24A C25A C29A C21A 5.2 . . . . ?
C26A C25A C29A C21A -173.3 . . . . ?
C22A C21A C29A N6A 174.9 . . . . ?
N5A C21A C29A N6A 8.5(9) . . . . ?
C22A C21A C29A C25A -6.3 . . . . ?
N5A C21A C29A C25A -172.7(9) . . . . ?
C31A N7A C30A O5A 6(3) . . . . ?
C31A N7A C30A C28A -170.9(15) . . . . ?
N6A C28A C30A O5A -173.9(11) . . . . ?
C27A C28A C30A O5A 14.7(17) . . . . ?
N6A C28A C30A N7A 2.9(15) . . . . ?
C27A C28A C30A N7A -168.5(10) . . . . ?
C30A N7A C31A C32A 5(2) . . . . ?
C30A N7A C31A N8A -177.8(13) . . . . ?
C35A N8A C31A N7A -177.5(14) . . . . ?
C35A N8A C31A C32A 0.0 . . . . ?
N7A C31A C32A C33A 177.1(16) . . . . ?
N8A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A N8A 0.0 . . . . ?
C33A C34A C35A N9A 176.3(14) . . . . ?
C31A N8A C35A C34A 0.0 . . . . ?
C31A N8A C35A N9A -176.9(12) . . . . ?
C36A N9A C35A C34A 12(3) . . . . ?
C36A N9A C35A N8A -171.3(17) . . . . ?
C35A N9A C36A O6A -11(4) . . . . ?
C35A N9A C36A C1B 170.5(15) . . . . ?
C7B N12A C37A O7A -7(3) . . . . ?
C7B N12A C37A C9B 176.7(19) . . . . ?
C15B N15A C38A O8A -3(5) . . . . ?
C15B N15A C38A C17B -177.8(16) . . . . ?
C30B N21A C39A O9A 0(2) . . . . ?
C30B N21A C39A C29B -177.4(12) . . . . ?
C38B N24A C40A O10A 9(3) . . . . ?
C38B N24A C40A C36B -171.8(14) . . . . ?
C46B N27A C41A O11A -4(3) . . . . ?
C46B N27A C41A C44B 180.0(13) . . . . ?
C50B N29A C42A O12A 4(2) . . . . ?
C50B N29A C42A C43A -174.6(11) . . . . ?
C51A N30A C43A C44A -1.7(19) . . . . ?
C51A N30A C43A C42A -176.1(10) . . . . ?
O12A C42A C43A N30A -177.7(13) . . . . ?
N29A C42A C43A N30A 1.0(17) . . . . ?
O12A C42A C43A C44A 7.3(19) . . . . ?
N29A C42A C43A C44A -174.0(12) . . . . ?
N30A C43A C44A C45A 3(2) . . . . ?
C42A C43A C44A C45A 177.2(12) . . . . ?
C43A C44A C45A C46A -4(2) . . . . ?
C43A C44A C45A O1_8 176.0(13) . . . . ?
O1_8 C45A C46A C51A -175.9(12) . . . . ?
C44A C45A C46A C51A 4(2) . . . . ?
O1_8 C45A C46A C47A 0(2) . . . . ?
C44A C45A C46A C47A -179.7(13) . . . . ?
C45A C46A C47A C48A -178.5(14) . . . . ?
C51A C46A C47A C48A -2(2) . . . . ?
C46A C47A C48A C49A 3(2) . . . . ?
C47A C48A C49A C50A -1(2) . . . . ?
C52A N31A C50A C51A -175.7(13) . . . . ?
C52A N31A C50A C49A 12(2) . . . . ?
C48A C49A C50A N31A 170.3(13) . . . . ?
C48A C49A C50A C51A -2(2) . . . . ?
N31A C50A C51A C46A -169.5(12) . . . . ?
C49A C50A C51A C46A 3.4(19) . . . . ?
N31A C50A C51A N30A 8.7(18) . . . . ?
C49A C50A C51A N30A -178.4(11) . . . . ?
C45A C46A C51A C50A 175.2(13) . . . . ?
C47A C46A C51A C50A -1.2(19) . . . . ?
C45A C46A C51A N30A -3(2) . . . . ?
C47A C46A C51A N30A -179.4(11) . . . . ?
C43A N30A C51A C50A -176.5(11) . . . . ?
C43A N30A C51A C46A 1.7(17) . . . . ?
C50A N31A C52A O13A 6(2) . . . . ?
C50A N31A C52A C53A -175.5(12) . . . . ?
C61A N32A C53A C54A 5.3(19) . . . . ?
C61A N32A C53A C52A 179.0(10) . . . . ?
O13A C52A C53A N32A -171.7(12) . . . . ?
N31A C52A C53A N32A 9.6(18) . . . . ?
O13A C52A C53A C54A 2.6(18) . . . . ?
N31A C52A C53A C54A -176.1(12) . . . . ?
N32A C53A C54A C55A -6(2) . . . . ?
C52A C53A C54A C55A -178.9(11) . . . . ?
C53A C54A C55A O1_9 177.8(11) . . . . ?
C53A C54A C55A C56A -2.5(18) . . . . ?
O1_9 C55A C56A C61A -170.2(11) . . . . ?
C54A C55A C56A C61A 10.2(18) . . . . ?
O1_9 C55A C56A C57A 2.1(19) . . . . ?
C54A C55A C56A C57A -177.5(11) . . . . ?
C61A C56A C57A C58A -2.8(19) . . . . ?
C55A C56A C57A C58A -175.4(12) . . . . ?
C56A C57A C58A C59A 2(2) . . . . ?
C57A C58A C59A C60A 2(2) . . . . ?
C62A N33A C60A C61A -176.1(14) . . . . ?
C62A N33A C60A C59A 6(2) . . . . ?
C58A C59A C60A N33A 172.6(13) . . . . ?
C58A C59A C60A C61A -5.6(19) . . . . ?
N33A C60A C61A C56A -173.0(12) . . . . ?
C59A C60A C61A C56A 5.1(19) . . . . ?
N33A C60A C61A N32A 8.8(18) . . . . ?
C59A C60A C61A N32A -173.0(10) . . . . ?
C55A C56A C61A C60A 171.2(13) . . . . ?
C57A C56A C61A C60A -1(2) . . . . ?
C55A C56A C61A N32A -10.8(19) . . . . ?
C57A C56A C61A N32A 176.9(11) . . . . ?
C53A N32A C61A C60A -179.0(12) . . . . ?
C53A N32A C61A C56A 2.8(18) . . . . ?
C60A N33A C62A O14A 2(2) . . . . ?
C60A N33A C62A C63A -174.2(14) . . . . ?
C71A N34A C63A C64A -0.3(19) . . . . ?
C71A N34A C63A C62A -179.5(11) . . . . ?
O14A C62A C63A N34A -161.9(12) . . . . ?
N33A C62A C63A N34A 14.3(17) . . . . ?
O14A C62A C63A C64A 19(2) . . . . ?
N33A C62A C63A C64A -164.8(14) . . . . ?
N34A C63A C64A C65A -5(2) . . . . ?
C62A C63A C64A C65A 174.4(14) . . . . ?
C63A C64A C65A O1_10 -178.5(17) . . . . ?
C63A C64A C65A C66A 7(2) . . . . ?
O1_10 C65A C66A C71A -179.7(15) . . . . ?
C64A C65A C66A C71A -4(2) . . . . ?
O1_10 C65A C66A C67A 2(2) . . . . ?
C64A C65A C66A C67A 178.1(15) . . . . ?
C71A C66A C67A C68A -1(3) . . . . ?
C65A C66A C67A C68A 176.9(16) . . . . ?
C66A C67A C68A C69A 5(3) . . . . ?
C67A C68A C69A C70A -4(3) . . . . ?
C68A C69A C70A N35A 176.6(17) . . . . ?
C68A C69A C70A C71A 0(3) . . . . ?
O15A N35A C70A C69A -124.1(19) . . . . ?
O16A N35A C70A C69A 48(2) . . . . ?
O15A N35A C70A C71A 53(2) . . . . ?
O16A N35A C70A C71A -135.5(13) . . . . ?
C63A N34A C71A C66A 3(2) . . . . ?
C63A N34A C71A C70A -177.2(12) . . . . ?
C67A C66A C71A N34A 177.0(15) . . . . ?
C65A C66A C71A N34A -1(2) . . . . ?
C67A C66A C71A C70A -3(2) . . . . ?
C65A C66A C71A C70A 179.3(13) . . . . ?
C69A C70A C71A N34A -176.3(15) . . . . ?
N35A C70A C71A N34A 7(2) . . . . ?
C69A C70A C71A C66A 4(2) . . . . ?
N35A C70A C71A C66A -173.3(13) . . . . ?
C8B N10A C1B C2B 3(3) . . . . ?
C8B N10A C1B C36A -178.4(16) . . . . ?
O6A C36A C1B C2B 3(3) . . . . ?
N9A C36A C1B C2B -178.3(18) . . . . ?
O6A C36A C1B N10A -176(2) . . . . ?
N9A C36A C1B N10A 3(3) . . . . ?
N10A C1B C2B C3B -2(3) . . . . ?
C36A C1B C2B C3B 179.4(18) . . . . ?
C1B C2B C3B O1_4 -179(2) . . . . ?
C1B C2B C3B C4B -3(3) . . . . ?
C2B C3B C4B C5B -177.5(19) . . . . ?
O1_4 C3B C4B C5B 0(3) . . . . ?
C2B C3B C4B C8B 6(3) . . . . ?
O1_4 C3B C4B C8B -177.1(14) . . . . ?
C8B C4B C5B C6B 2(3) . . . . ?
C3B C4B C5B C6B -174.5(19) . . . . ?
C4B C5B C6B C7B -2(3) . . . . ?
C8B N11A C7B N12A -176.6(17) . . . . ?
C8B N11A C7B C6B -1(3) . . . . ?
C37A N12A C7B N11A 177.3(19) . . . . ?
C37A N12A C7B C6B 1(3) . . . . ?
C5B C6B C7B N11A 1(3) . . . . ?
C5B C6B C7B N12A 176.6(18) . . . . ?
C1B N10A C8B N11A -179.7(18) . . . . ?
C1B N10A C8B C4B 1(3) . . . . ?
C7B N11A C8B N10A -178.9(16) . . . . ?
C7B N11A C8B C4B 1(3) . . . . ?
C5B C4B C8B N10A 178.2(19) . . . . ?
C3B C4B C8B N10A -5(3) . . . . ?
C5B C4B C8B N11A -1(3) . . . . ?
C3B C4B C8B N11A 175.6(16) . . . . ?
C16B N13A C9B C10B 1(3) . . . . ?
C16B N13A C9B C37A -178.0(18) . . . . ?
O7A C37A C9B C10B 6(3) . . . . ?
N12A C37A C9B C10B -177.1(18) . . . . ?
O7A C37A C9B N13A -174.9(17) . . . . ?
N12A C37A C9B N13A 2(2) . . . . ?
N13A C9B C10B C11B -2(3) . . . . ?
C37A C9B C10B C11B 177(2) . . . . ?
C9B C10B C11B O1_5 -178.2(17) . . . . ?
C9B C10B C11B C12B 0(3) . . . . ?
C10B C11B C12B C16B 2(3) . . . . ?
O1_5 C11B C12B C16B -179.4(17) . . . . ?
C10B C11B C12B C13B -176(2) . . . . ?
O1_5 C11B C12B C13B 2(3) . . . . ?
C16B C12B C13B C14B 3(3) . . . . ?
C11B C12B C13B C14B -178.6(18) . . . . ?
C12B C13B C14B C15B 2(3) . . . . ?
C16B N14A C15B C14B 9(3) . . . . ?
C16B N14A C15B N15A -176.6(15) . . . . ?
C13B C14B C15B N14A -8(4) . . . . ?
C13B C14B C15B N15A 178(2) . . . . ?
C38A N15A C15B N14A 179(2) . . . . ?
C38A N15A C15B C14B -7(4) . . . . ?
C11B C12B C16B N13A -3(3) . . . . ?
C13B C12B C16B N13A 176(2) . . . . ?
C11B C12B C16B N14A 179.5(17) . . . . ?
C13B C12B C16B N14A -2(3) . . . . ?
C9B N13A C16B C12B 2(3) . . . . ?
C9B N13A C16B N14A 179.2(15) . . . . ?
C15B N14A C16B C12B -3(3) . . . . ?
C15B N14A C16B N13A 179(2) . . . . ?
C20B N17A N16A C17B 0.0 . . . . ?
Cu01 N17A N16A C17B 178.7(7) . . . . ?
N17A N16A C17B C18B 0.0 . . . . ?
N17A N16A C17B C38A 176.3(13) . . . . ?
N15A C38A C17B C18B -171.5(16) . . . . ?
O8A C38A C17B C18B 13(3) . . . . ?
N15A C38A C17B N16A 13(3) . . . . ?
O8A C38A C17B N16A -163(2) . . . . ?
N16A C17B C18B C19B 0.0 . . . . ?
C38A C17B C18B C19B -175.5(15) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B N17A 0.0 . . . . ?
C18B C19B C20B C21B -175.9(10) . . . . ?
N16A N17A C20B C19B 0.0 . . . . ?
Cu01 N17A C20B C19B -178.8(6) . . . . ?
N16A N17A C20B C21B 176.1(9) . . . . ?
Cu01 N17A C20B C21B -2.7(8) . . . . ?
C25B N18A C21B C22B 0.0 . . . . ?
Cu01 N18A C21B C22B -174.6(6) . . . . ?
C25B N18A C21B C20B 177.8(8) . . . . ?
Cu01 N18A C21B C20B 3.2(8) . . . . ?
C19B C20B C21B C22B -6.5(11) . . . . ?
N17A C20B C21B C22B 177.5(6) . . . . ?
C19B C20B C21B N18A 176.0(6) . . . . ?
N17A C20B C21B N18A 0.0(10) . . . . ?
N18A C21B C22B C23B 0.0 . . . . ?
C20B C21B C22B C23B -177.4(10) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 179.7(10) . . . . ?
C23B C24B C25B N18A 0.0 . . . . ?
C21B N18A C25B C26B -179.7(9) . . . . ?
Cu01 N18A C25B C26B -4.9(8) . . . . ?
C21B N18A C25B C24B 0.0 . . . . ?
Cu01 N18A C25B C24B 174.8(6) . . . . ?
C29B N20A N19A C26B 0.0 . . . . ?
C29B N20A N19A Cu01 -167.2(6) . . . . ?
C24B C25B C26B C27B 12.3(10) . . . . ?
N18A C25B C26B C27B -168.0(5) . . . . ?
C24B C25B C26B N19A -170.9(5) . . . . ?
N18A C25B C26B N19A 8.8(9) . . . . ?
N20A N19A C26B C25B -177.0(8) . . . . ?
Cu01 N19A C26B C25B -8.3(7) . . . . ?
N20A N19A C26B C27B 0.0 . . . . ?
Cu01 N19A C26B C27B 168.6(5) . . . . ?
C25B C26B C27B C28B 176.7(9) . . . . ?
N19A C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B N20A 0.0 . . . . ?
C27B C28B C29B C39A -179.0(10) . . . . ?
N19A N20A C29B C28B 0.0 . . . . ?
N19A N20A C29B C39A 179.1(9) . . . . ?
O9A C39A C29B C28B 7.9(19) . . . . ?
N21A C39A C29B C28B -174.5(7) . . . . ?
O9A C39A C29B N20A -171.1(13) . . . . ?
N21A C39A C29B N20A 6.5(13) . . . . ?
C37B N22A C30B C31B -1(2) . . . . ?
C37B N22A C30B N21A -179.8(12) . . . . ?
C39A N21A C30B N22A 176.1(11) . . . . ?
C39A N21A C30B C31B -3(2) . . . . ?
N22A C30B C31B C32B 1(3) . . . . ?
N21A C30B C31B C32B 179.9(14) . . . . ?
C30B C31B C32B C33B -2(2) . . . . ?
C31B C32B C33B C37B 3(2) . . . . ?
C31B C32B C33B C34B 179.5(15) . . . . ?
C37B C33B C34B O1_6 172.2(15) . . . . ?
C32B C33B C34B O1_6 -4(2) . . . . ?
C37B C33B C34B C35B -6(2) . . . . ?
C32B C33B C34B C35B 178.4(14) . . . . ?
O1_6 C34B C35B C36B -175.4(17) . . . . ?
C33B C34B C35B C36B 2(2) . . . . ?
C37B N23A C36B C35B -1(3) . . . . ?
C37B N23A C36B C40A -179.1(12) . . . . ?
C34B C35B C36B N23A 1(3) . . . . ?
C34B C35B C36B C40A 178.7(14) . . . . ?
O10A C40A C36B N23A -178.0(16) . . . . ?
N24A C40A C36B N23A 3(2) . . . . ?
O10A C40A C36B C35B 4(3) . . . . ?
N24A C40A C36B C35B -175.2(16) . . . . ?
C30B N22A C37B C33B 2(2) . . . . ?
C30B N22A C37B N23A 177.4(12) . . . . ?
C34B C33B C37B N22A -179.6(15) . . . . ?
C32B C33B C37B N22A -4(2) . . . . ?
C34B C33B C37B N23A 6(2) . . . . ?
C32B C33B C37B N23A -178.5(12) . . . . ?
C36B N23A C37B N22A -177.5(14) . . . . ?
C36B N23A C37B C33B -2(2) . . . . ?
C45B N25A C38B N24A 177.1(12) . . . . ?
C45B N25A C38B C39B 0(2) . . . . ?
C40A N24A C38B N25A 175.9(18) . . . . ?
C40A N24A C38B C39B -7(3) . . . . ?
N25A C38B C39B C40B 1(3) . . . . ?
N24A C38B C39B C40B -176.3(15) . . . . ?
C38B C39B C40B C41B -2(2) . . . . ?
C39B C40B C41B C45B 3(3) . . . . ?
C39B C40B C41B C42B -176.0(16) . . . . ?
C45B C41B C42B C43B 2(3) . . . . ?
C40B C41B C42B C43B -179.3(17) . . . . ?
C45B C41B C42B O1_7 -171.8(14) . . . . ?
C40B C41B C42B O1_7 7(3) . . . . ?
O1_7 C42B C43B C44B 172.7(15) . . . . ?
C41B C42B C43B C44B 0(3) . . . . ?
C45B N26A C44B C43B -2(2) . . . . ?
C45B N26A C44B C41A -176.7(13) . . . . ?
C42B C43B C44B N26A 1(3) . . . . ?
C42B C43B C44B C41A 174.7(16) . . . . ?
O11A C41A C44B N26A -179.1(15) . . . . ?
N27A C41A C44B N26A -3(2) . . . . ?
O11A C41A C44B C43B 6(2) . . . . ?
N27A C41A C44B C43B -177.6(13) . . . . ?
C38B N25A C45B C41B 1(2) . . . . ?
C38B N25A C45B N26A -178.3(14) . . . . ?
C40B C41B C45B N25A -2(2) . . . . ?
C42B C41B C45B N25A 176.5(15) . . . . ?
C40B C41B C45B N26A 176.9(15) . . . . ?
C42B C41B C45B N26A -4(2) . . . . ?
C44B N26A C45B N25A -176.2(12) . . . . ?
C44B N26A C45B C41B 4(2) . . . . ?
C50B N28A C46B C47B 0.0 . . . . ?
C50B N28A C46B N27A -176.3(10) . . . . ?
C41A N27A C46B C47B 8(2) . . . . ?
C41A N27A C46B N28A -176.0(13) . . . . ?
N28A C46B C47B C48B 0.0 . . . . ?
N27A C46B C47B C48B 175.9(12) . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C42A N29A C50B C49B 1.5(17) . . . . ?
C42A N29A C50B N28A 177.2(11) . . . . ?
C48B C49B C50B N29A 175.4(10) . . . . ?
C48B C49B C50B N28A 0.0 . . . . ?
C46B N28A C50B N29A -176.0(9) . . . . ?
C46B N28A C50B C49B 0.0 . . . . ?
C26D N19C N20C C29D 0(2) . . . . ?
Cu02 N19C N20C C29D 170.5(10) . . . . ?
C9C N2C C8C C7C -1(2) . . . . ?
C9C N2C C8C C10C -179.3(12) . . . . ?
N2C C8C C7C C6C 6(2) . . . . ?
C10C C8C C7C C6C -176.2(12) . . . . ?
C8C C7C C6C O1_11 171.0(14) . . . . ?
C8C C7C C6C C5C -3.4(19) . . . . ?
O1_11 C6C C5C C4C 9(2) . . . . ?
C7C C6C C5C C4C -176.3(12) . . . . ?
O1_11 C6C C5C C9C -176.9(13) . . . . ?
C7C C6C C5C C9C -3(2) . . . . ?
C6C C5C C4C C3C 179.9(16) . . . . ?
C9C C5C C4C C3C 6(2) . . . . ?
C5C C4C C3C C2C -7(3) . . . . ?
C4C C3C C2C C1C 4(2) . . . . ?
O2C N1C C1C C9C -11(2) . . . . ?
O1C N1C C1C C9C 167.0(14) . . . . ?
O2C N1C C1C C2C 166.4(13) . . . . ?
O1C N1C C1C C2C -16(2) . . . . ?
C3C C2C C1C C9C 0(2) . . . . ?
C3C C2C C1C N1C -177.4(13) . . . . ?
N1C C1C C9C N2C -6(2) . . . . ?
C2C C1C C9C N2C 176.2(11) . . . . ?
N1C C1C C9C C5C 176.2(13) . . . . ?
C2C C1C C9C C5C -1(2) . . . . ?
C8C N2C C9C C1C 177.1(13) . . . . ?
C8C N2C C9C C5C -5.4(18) . . . . ?
C6C C5C C9C C1C -175.4(14) . . . . ?
C4C C5C C9C C1C -2(2) . . . . ?
C6C C5C C9C N2C 7(2) . . . . ?
C4C C5C C9C N2C -179.1(12) . . . . ?
C11C N3C C10C O3C -2(3) . . . . ?
C11C N3C C10C C8C 172.9(11) . . . . ?
N2C C8C C10C O3C 168.4(16) . . . . ?
C7C C8C C10C O3C -10(2) . . . . ?
N2C C8C C10C N3C -6(2) . . . . ?
C7C C8C C10C N3C 175.1(15) . . . . ?
C19C N4C C18C C17C -2.7 . . . . ?
C19C N4C C18C C20C 176.9(10) . . . . ?
N4C C18C C17C C16C 2.8 . . . . ?
C20C C18C C17C C16C -176.7(10) . . . . ?
C18C C17C C16C O1_12 178.9(10) . . . . ?
C18C C17C C16C C15C 1.3 . . . . ?
O1_12 C16C C15C C14C -1.3(9) . . . . ?
C17C C16C C15C C14C 176.6 . . . . ?
O1_12 C16C C15C C19C 177.1(9) . . . . ?
C17C C16C C15C C19C -5.0 . . . . ?
C19C C15C C14C C13C -0.6 . . . . ?
C16C C15C C14C C13C 177.7 . . . . ?
C15C C14C C13C C12C -3.0 . . . . ?
C14C C13C C12C C11C 1.8 . . . . ?
C13C C12C C11C N3C -175.3(9) . . . . ?
C13C C12C C11C C19C 2.8 . . . . ?
C10C N3C C11C C12C -7.0(19) . . . . ?
C10C N3C C11C C19C 174.8(14) . . . . ?
C18C N4C C19C C15C -1.6 . . . . ?
C18C N4C C19C C11C 177.0 . . . . ?
C14C C15C C19C N4C -176.2 . . . . ?
C16C C15C C19C N4C 5.4 . . . . ?
C14C C15C C19C C11C 5.2 . . . . ?
C16C C15C C19C C11C -173.3 . . . . ?
C12C C11C C19C N4C 175.0 . . . . ?
N3C C11C C19C N4C -6.8(8) . . . . ?
C12C C11C C19C C15C -6.3 . . . . ?
N3C C11C C19C C15C 171.9(8) . . . . ?
C21C N5C C20C O4C -5(3) . . . . ?
C21C N5C C20C C18C 165.2(15) . . . . ?
N4C C18C C20C O4C 172.9(14) . . . . ?
C17C C18C C20C O4C -7(2) . . . . ?
N4C C18C C20C N5C 3(2) . . . . ?
C17C C18C C20C N5C -177.9(12) . . . . ?
C29C N6C C28C C27C -7(2) . . . . ?
C29C N6C C28C C30C 178.8(13) . . . . ?
N6C C28C C27C C26C 5(3) . . . . ?
C30C C28C C27C C26C 179.5(17) . . . . ?
C28C C27C C26C O1_13 178.1(14) . . . . ?
C28C C27C C26C C25C -2(3) . . . . ?
C27C C26C C25C C24C 177(2) . . . . ?
O1_13 C26C C25C C24C -4(2) . . . . ?
C27C C26C C25C C29C 2(3) . . . . ?
O1_13 C26C C25C C29C -178.3(14) . . . . ?
C26C C25C C24C C23C 176.3(15) . . . . ?
C29C C25C C24C C23C -9(3) . . . . ?
C25C C24C C23C C22C 5(3) . . . . ?
C24C C23C C22C C21C -6(3) . . . . ?
C23C C22C C21C C29C 11(3) . . . . ?
C23C C22C C21C N5C -176.4(15) . . . . ?
C20C N5C C21C C22C -8(3) . . . . ?
C20C N5C C21C C29C 165.1(17) . . . . ?
C28C N6C C29C C21C 173.3(13) . . . . ?
C28C N6C C29C C25C 6(2) . . . . ?
C22C C21C C29C N6C 177.5(18) . . . . ?
N5C C21C C29C N6C 5(2) . . . . ?
C22C C21C C29C C25C -14(3) . . . . ?
N5C C21C C29C C25C 173.0(14) . . . . ?
C24C C25C C29C N6C -178.7(16) . . . . ?
C26C C25C C29C N6C -4(2) . . . . ?
C24C C25C C29C C21C 13(2) . . . . ?
C26C C25C C29C C21C -172.5(14) . . . . ?
C31C N7C C30C O5C -5(2) . . . . ?
C31C N7C C30C C28C 178.0(14) . . . . ?
N6C C28C C30C O5C 174.3(13) . . . . ?
C27C C28C C30C O5C -1(2) . . . . ?
N6C C28C C30C N7C -8.5(19) . . . . ?
C27C C28C C30C N7C 176.2(13) . . . . ?
C30C N7C C31C C32C -6(2) . . . . ?
C30C N7C C31C N8C 179.6(12) . . . . ?
C35C N8C C31C N7C 174.6(12) . . . . ?
C35C N8C C31C C32C 0.0 . . . . ?
N7C C31C C32C C33C -173.5(14) . . . . ?
N8C C31C C32C C33C 0.0 . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C36C N9C C35C C34C -9(3) . . . . ?
C36C N9C C35C N8C 174.6(19) . . . . ?
C33C C34C C35C N9C -176.2(13) . . . . ?
C33C C34C C35C N8C 0.0 . . . . ?
C31C N8C C35C N9C 176.8(11) . . . . ?
C31C N8C C35C C34C 0.0 . . . . ?
C35C N9C C36C O6C 14(4) . . . . ?
C35C N9C C36C C1D -179.7(15) . . . . ?
C7D N12C C37C O7C 1(4) . . . . ?
C7D N12C C37C C9D 179(2) . . . . ?
C15D N15C C38C O8C -2(5) . . . . ?
C15D N15C C38C C17D 175.3(17) . . . . ?
C30D N21C C39C O9C 2(2) . . . . ?
C30D N21C C39C C29D 179.4(13) . . . . ?
C38D N24C C40C O10C 9(3) . . . . ?
C38D N24C C40C C36D -177.0(15) . . . . ?
C46D N27C C41C O11C -5(3) . . . . ?
C46D N27C C41C C44D 176.5(14) . . . . ?
C50D N29C C42C O12C -3(2) . . . . ?
C50D N29C C42C C43C 178.6(9) . . . . ?
C51C N30C C43C C44C -2.6 . . . . ?
C51C N30C C43C C42C -178.5(8) . . . . ?
O12C C42C C43C N30C 178.5(11) . . . . ?
N29C C42C C43C N30C -2.6(13) . . . . ?
O12C C42C C43C C44C 2.2(16) . . . . ?
N29C C42C C43C C44C -178.8(8) . . . . ?
N30C C43C C44C C45C 2.8 . . . . ?
C42C C43C C44C C45C 179.0(7) . . . . ?
C43C C44C C45C O1_18 176.5(8) . . . . ?
C43C C44C C45C C46C 1.3 . . . . ?
O1_18 C45C C46C C47C 0.9(7) . . . . ?
C44C C45C C46C C47C 176.6 . . . . ?
O1_18 C45C C46C C51C 179.3(7) . . . . ?
C44C C45C C46C C51C -5.0 . . . . ?
C51C C46C C47C C48C -0.6 . . . . ?
C45C C46C C47C C48C 177.7 . . . . ?
C46C C47C C48C C49C -3.0 . . . . ?
C47C C48C C49C C50C 1.8 . . . . ?
C48C C49C C50C N31C -178.6(7) . . . . ?
C48C C49C C50C C51C 2.8 . . . . ?
C52C N31C C50C C49C -4.2(14) . . . . ?
C52C N31C C50C C51C 174.4(9) . . . . ?
C43C N30C C51C C46C -1.7 . . . . ?
C43C N30C C51C C50C 177.0 . . . . ?
C47C C46C C51C N30C -176.1 . . . . ?
C45C C46C C51C N30C 5.4 . . . . ?
C47C C46C C51C C50C 5.2 . . . . ?
C45C C46C C51C C50C -173.3 . . . . ?
C49C C50C C51C N30C 175.0 . . . . ?
N31C C50C C51C N30C -3.7(7) . . . . ?
C49C C50C C51C C46C -6.3 . . . . ?
N31C C50C C51C C46C 175.1(7) . . . . ?
C50C N31C C52C O13C -6.8(19) . . . . ?
C50C N31C C52C C53C 167.0(10) . . . . ?
C61C N32C C53C C54C -5(2) . . . . ?
C61C N32C C53C C52C 178.9(11) . . . . ?
O13C C52C C53C N32C 167.8(12) . . . . ?
N31C C52C C53C N32C -6.2(17) . . . . ?
O13C C52C C53C C54C -8.7(19) . . . . ?
N31C C52C C53C C54C 177.3(11) . . . . ?
N32C C53C C54C C55C 5(2) . . . . ?
C52C C53C C54C C55C -179.4(11) . . . . ?
C53C C54C C55C O1_19 -178.1(12) . . . . ?
C53C C54C C55C C56C 1.2(19) . . . . ?
O1_19 C55C C56C C61C 173.5(12) . . . . ?
C54C C55C C56C C61C -5.7(19) . . . . ?
O1_19 C55C C56C C57C -4.1(19) . . . . ?
C54C C55C C56C C57C 176.6(12) . . . . ?
C61C C56C C57C C58C -3.5(19) . . . . ?
C55C C56C C57C C58C 174.4(13) . . . . ?
C56C C57C C58C C59C 1(2) . . . . ?
C57C C58C C59C C60C -1(2) . . . . ?
C62C N33C C60C C61C -179.7(13) . . . . ?
C62C N33C C60C C59C 1(2) . . . . ?
C58C C59C C60C C61C 5.4(19) . . . . ?
C58C C59C C60C N33C -175.9(12) . . . . ?
N33C C60C C61C C56C 172.5(12) . . . . ?
C59C C60C C61C C56C -9(2) . . . . ?
N33C C60C C61C N32C -3.4(18) . . . . ?
C59C C60C C61C N32C 175.2(12) . . . . ?
C55C C56C C61C C60C -170.4(12) . . . . ?
C57C C56C C61C C60C 7.3(19) . . . . ?
C55C C56C C61C N32C 5(2) . . . . ?
C57C C56C C61C N32C -177.0(11) . . . . ?
C53C N32C C61C C60C 176.0(12) . . . . ?
C53C N32C C61C C56C 0.1(18) . . . . ?
C60C N33C C62C O14C -12(2) . . . . ?
C60C N33C C62C C63C 169.1(12) . . . . ?
C71C N34C C63C C64C -2.7 . . . . ?
C71C N34C C63C C62C 179.5(9) . . . . ?
O14C C62C C63C N34C 159.5(11) . . . . ?
N33C C62C C63C N34C -21.4(13) . . . . ?
O14C C62C C63C C64C -18.6(16) . . . . ?
N33C C62C C63C C64C 160.6(8) . . . . ?
N34C C63C C64C C65C 2.9 . . . . ?
C62C C63C C64C C65C -179.2(8) . . . . ?
C63C C64C C65C O1_20 175.4(11) . . . . ?
C63C C64C C65C C66C 1.3 . . . . ?
O1_20 C65C C66C C67C 1.5(9) . . . . ?
C64C C65C C66C C67C 176.6 . . . . ?
O1_20 C65C C66C C71C 179.9(9) . . . . ?
C64C C65C C66C C71C -5.0 . . . . ?
C71C C66C C67C C68C -0.6 . . . . ?
C65C C66C C67C C68C 177.7 . . . . ?
C66C C67C C68C C69C -3.0 . . . . ?
C67C C68C C69C C70C 1.8 . . . . ?
C68C C69C C70C C71C 2.9 . . . . ?
C68C C69C C70C N35C -175.9(9) . . . . ?
O15C N35C C70C C69C 128.9(13) . . . . ?
O16C N35C C70C C69C -47.1(14) . . . . ?
O15C N35C C70C C71C -49.8(16) . . . . ?
O16C N35C C70C C71C 134.1(11) . . . . ?
C63C N34C C71C C66C -1.6 . . . . ?
C63C N34C C71C C70C 177.0 . . . . ?
C67C C66C C71C N34C -176.2 . . . . ?
C65C C66C C71C N34C 5.4 . . . . ?
C67C C66C C71C C70C 5.2 . . . . ?
C65C C66C C71C C70C -173.3 . . . . ?
C69C C70C C71C N34C 175.0 . . . . ?
N35C C70C C71C N34C -6.3(10) . . . . ?
C69C C70C C71C C66C -6.3 . . . . ?
N35C C70C C71C C66C 172.5(10) . . . . ?
C8D N10C C1D C2D -7(3) . . . . ?
C8D N10C C1D C36C 172.2(18) . . . . ?
O6C C36C C1D N10C 170(2) . . . . ?
N9C C36C C1D N10C 5(3) . . . . ?
O6C C36C C1D C2D -11(3) . . . . ?
N9C C36C C1D C2D -176.5(19) . . . . ?
N10C C1D C2D C3D 10(3) . . . . ?
C36C C1D C2D C3D -169(2) . . . . ?
C1D C2D C3D O1_14 -179(2) . . . . ?
C1D C2D C3D C4D -7(3) . . . . ?
O1_14 C3D C4D C8D 175(2) . . . . ?
C2D C3D C4D C8D 3(3) . . . . ?
O1_14 C3D C4D C5D -2(3) . . . . ?
C2D C3D C4D C5D -174.8(19) . . . . ?
C8D C4D C5D C6D 0(3) . . . . ?
C3D C4D C5D C6D 178(2) . . . . ?
C4D C5D C6D C7D -2(3) . . . . ?
C8D N11C C7D N12C -179.3(19) . . . . ?
C8D N11C C7D C6D 6(3) . . . . ?
C37C N12C C7D N11C -170.5(19) . . . . ?
C37C N12C C7D C6D 5(4) . . . . ?
C5D C6D C7D N11C -1(4) . . . . ?
C5D C6D C7D N12C -176(2) . . . . ?
C1D N10C C8D C4D 1(3) . . . . ?
C1D N10C C8D N11C 175.4(19) . . . . ?
C3D C4D C8D N10C 1(3) . . . . ?
C5D C4D C8D N10C 178(2) . . . . ?
C3D C4D C8D N11C -174(2) . . . . ?
C5D C4D C8D N11C 4(3) . . . . ?
C7D N11C C8D N10C 178.5(17) . . . . ?
C7D N11C C8D C4D -7(3) . . . . ?
O7C C37C C9D C10D -9(4) . . . . ?
N12C C37C C9D C10D 173.3(18) . . . . ?
O7C C37C C9D N13C 175.5(15) . . . . ?
N12C C37C C9D N13C -3(3) . . . . ?
C16D N13C C9D C10D 2(3) . . . . ?
C16D N13C C9D C37C 178(2) . . . . ?
C37C C9D C10D C11D -173(2) . . . . ?
N13C C9D C10D C11D 2(3) . . . . ?
C9D C10D C11D O1_15 177(2) . . . . ?
C9D C10D C11D C12D -2(4) . . . . ?
C10D C11D C12D C16D -2(3) . . . . ?
O1_15 C11D C12D C16D 178.9(18) . . . . ?
C10D C11D C12D C13D -177(3) . . . . ?
O1_15 C11D C12D C13D 4(3) . . . . ?
C16D C12D C13D C14D 2(4) . . . . ?
C11D C12D C13D C14D 177(2) . . . . ?
C12D C13D C14D C15D -1(4) . . . . ?
C16D N14C C15D C14D 2(4) . . . . ?
C16D N14C C15D N15C 175.9(15) . . . . ?
C13D C14D C15D N14C -1(4) . . . . ?
C13D C14D C15D N15C -174(2) . . . . ?
C38C N15C C15D N14C -171(3) . . . . ?
C38C N15C C15D C14D 3(4) . . . . ?
C9D N13C C16D C12D -7(4) . . . . ?
C9D N13C C16D N14C 176.8(14) . . . . ?
C13D C12D C16D N13C -178(3) . . . . ?
C11D C12D C16D N13C 7(4) . . . . ?
C13D C12D C16D N14C -1(3) . . . . ?
C11D C12D C16D N14C -176.9(17) . . . . ?
C15D N14C C16D N13C 176(2) . . . . ?
C15D N14C C16D C12D -1(3) . . . . ?
C20D N17C N16C C17D 0.0 . . . . ?
Cu02 N17C N16C C17D 178.4(7) . . . . ?
N17C N16C C17D C18D 0.0 . . . . ?
N17C N16C C17D C38C -178.7(13) . . . . ?
O8C C38C C17D C18D -14(3) . . . . ?
N15C C38C C17D C18D 168.3(16) . . . . ?
O8C C38C C17D N16C 165.1(19) . . . . ?
N15C C38C C17D N16C -13(3) . . . . ?
N16C C17D C18D C19D 0.0 . . . . ?
C38C C17D C18D C19D 178.6(15) . . . . ?
C17D C18D C19D C20D 0.0 . . . . ?
C18D C19D C20D N17C 0.0 . . . . ?
C18D C19D C20D C21D -178.2(12) . . . . ?
N16C N17C C20D C19D 0.0 . . . . ?
Cu02 N17C C20D C19D -178.6(6) . . . . ?
N16C N17C C20D C21D 178.6(10) . . . . ?
Cu02 N17C C20D C21D 0.0(9) . . . . ?
C25D N18C C21D C22D 10(2) . . . . ?
Cu02 N18C C21D C22D 178.4(13) . . . . ?
C25D N18C C21D C20D -179.2(11) . . . . ?
Cu02 N18C C21D C20D -11.2(17) . . . . ?
C19D C20D C21D N18C -174.6(10) . . . . ?
N17C C20D C21D N18C 7.0(16) . . . . ?
C19D C20D C21D C22D -3.5(19) . . . . ?
N17C C20D C21D C22D 178.1(12) . . . . ?
N18C C21D C22D C23D -8(3) . . . . ?
C20D C21D C22D C23D -178.4(13) . . . . ?
C21D C22D C23D C24D 4(2) . . . . ?
C22D C23D C24D C25D -3(2) . . . . ?
C21D N18C C25D C24D -9(2) . . . . ?
Cu02 N18C C25D C24D -176.9(11) . . . . ?
C21D N18C C25D C26D 179.3(13) . . . . ?
Cu02 N18C C25D C26D 11.5(16) . . . . ?
C23D C24D C25D N18C 5(2) . . . . ?
C23D C24D C25D C26D 177.0(14) . . . . ?
N20C N19C C26D C27D -1(2) . . . . ?
Cu02 N19C C26D C27D -172.4(11) . . . . ?
N20C N19C C26D C25D 179.7(11) . . . . ?
Cu02 N19C C26D C25D 8.5(14) . . . . ?
N18C C25D C26D C27D 167.9(14) . . . . ?
C24D C25D C26D C27D -4(2) . . . . ?
N18C C25D C26D N19C -13.0(17) . . . . ?
C24D C25D C26D N19C 174.9(12) . . . . ?
N19C C26D C27D C28D 3(2) . . . . ?
C25D C26D C27D C28D -177.5(15) . . . . ?
C26D C27D C28D C29D -5(2) . . . . ?
N19C N20C C29D C28D -2(2) . . . . ?
N19C N20C C29D C39C -178.1(14) . . . . ?
C27D C28D C29D N20C 4(2) . . . . ?
C27D C28D C29D C39C -179.7(15) . . . . ?
O9C C39C C29D N20C 171.9(15) . . . . ?
N21C C39C C29D N20C -5(2) . . . . ?
O9C C39C C29D C28D -5(3) . . . . ?
N21C C39C C29D C28D 178.9(13) . . . . ?
C37D N22C C30D N21C 178.9(8) . . . . ?
C37D N22C C30D C31D 2.8 . . . . ?
C39C N21C C30D N22C -178.4(12) . . . . ?
C39C N21C C30D C31D -2.3(18) . . . . ?
N22C C30D C31D C32D -1.7 . . . . ?
N21C C30D C31D C32D -177.3(9) . . . . ?
C30D C31D C32D C33D -2.1 . . . . ?
C31D C32D C33D C37D 4.5 . . . . ?
C31D C32D C33D C34D -175.2 . . . . ?
C32D C33D C34D O1_16 4.9(9) . . . . ?
C37D C33D C34D O1_16 -174.8(9) . . . . ?
C32D C33D C34D C35D -177.9 . . . . ?
C37D C33D C34D C35D 2.4 . . . . ?
O1_16 C34D C35D C36D 175.9(11) . . . . ?
C33D C34D C35D C36D -0.9 . . . . ?
C37D N23C C36D C35D -0.6 . . . . ?
C37D N23C C36D C40C -179.0(9) . . . . ?
C34D C35D C36D N23C -0.1 . . . . ?
C34D C35D C36D C40C 178.3(9) . . . . ?
O10C C40C C36D N23C 171.1(12) . . . . ?
N24C C40C C36D N23C -4.1(15) . . . . ?
O10C C40C C36D C35D -7.2(18) . . . . ?
N24C C40C C36D C35D 177.5(10) . . . . ?
C36D N23C C37D N22C -177.1 . . . . ?
C36D N23C C37D C33D 2.4 . . . . ?
C30D N22C C37D N23C 179.4 . . . . ?
C30D N22C C37D C33D -0.1 . . . . ?
C32D C33D C37D N23C 177.0 . . . . ?
C34D C33D C37D N23C -3.2 . . . . ?
C32D C33D C37D N22C -3.5 . . . . ?
C34D C33D C37D N22C 176.2 . . . . ?
C45D N25C C38D N24C 177.1(13) . . . . ?
C45D N25C C38D C39D 3(3) . . . . ?
C40C N24C C38D N25C 177.2(17) . . . . ?
C40C N24C C38D C39D -9(3) . . . . ?
N25C C38D C39D C40D -3(3) . . . . ?
N24C C38D C39D C40D -176.7(15) . . . . ?
C38D C39D C40D C41D 2(2) . . . . ?
C39D C40D C41D C42D 175.2(15) . . . . ?
C39D C40D C41D C45D 0(2) . . . . ?
C45D C41D C42D O1_17 178.3(14) . . . . ?
C40D C41D C42D O1_17 3(3) . . . . ?
C45D C41D C42D C43D -6(3) . . . . ?
C40D C41D C42D C43D 178.3(17) . . . . ?
O1_17 C42D C43D C44D 178.4(14) . . . . ?
C41D C42D C43D C44D 3(3) . . . . ?
C45D N26C C44D C43D -4(3) . . . . ?
C45D N26C C44D C41C 176.9(15) . . . . ?
C42D C43D C44D N26C 2(3) . . . . ?
C42D C43D C44D C41C -178.8(15) . . . . ?
O11C C41C C44D N26C 176.5(15) . . . . ?
N27C C41C C44D N26C -5(2) . . . . ?
O11C C41C C44D C43D -3(3) . . . . ?
N27C C41C C44D C43D 175.5(12) . . . . ?
C44D N26C C45D N25C -179.3(13) . . . . ?
C44D N26C C45D C41D 1(2) . . . . ?
C38D N25C C45D N26C 178.6(18) . . . . ?
C38D N25C C45D C41D -1(3) . . . . ?
C42D C41D C45D N26C 4(2) . . . . ?
C40D C41D C45D N26C -179.8(16) . . . . ?
C42D C41D C45D N25C -175.9(15) . . . . ?
C40D C41D C45D N25C 0(2) . . . . ?
C41C N27C C46D N28C 177.9(13) . . . . ?
C41C N27C C46D C47D -2(2) . . . . ?
C50D N28C C46D N27C 179.8(11) . . . . ?
C50D N28C C46D C47D 0.0 . . . . ?
N27C C46D C47D C48D -179.8(13) . . . . ?
N28C C46D C47D C48D 0.0 . . . . ?
C46D C47D C48D C49D 0.0 . . . . ?
C47D C48D C49D C50D 0.0 . . . . ?
C48D C49D C50D N28C 0.0 . . . . ?
C48D C49D C50D N29C -176.7(11) . . . . ?
C46D N28C C50D C49D 0.0 . . . . ?
C46D N28C C50D N29C 177.4(9) . . . . ?
C42C N29C C50D C49D -3.5(16) . . . . ?
C42C N29C C50D N28C 179.5(10) . . . . ?
C7A C6A O1_1 C1_1 0.0(16) . . . . ?
C5A C6A O1_1 C1_1 174.7(11) . . . . ?
C2_1 C1_1 O1_1 C6A 168.8(12) . . . . ?
O1_1 C1_1 C2_1 C4_1 174.1(15) . . . . ?
O1_1 C1_1 C2_1 C3_1 -69(2) . . . . ?
C17A C16A O1_2 C1_2 6(2) . . . . ?
C15A C16A O1_2 C1_2 169.3(15) . . . . ?
C16A O1_2 C1_2 C2_2 176.4(15) . . . . ?
O1_2 C1_2 C2_2 C4_2 45(3) . . . . ?
O1_2 C1_2 C2_2 C3_2 178.9(19) . . . . ?
C27A C26A O1_3 C1_3 -1.9(19) . . . . ?
C25A C26A O1_3 C1_3 163.8(13) . . . . ?
C26A O1_3 C1_3 C2_3 177.5(14) . . . . ?
O1_3 C1_3 C2_3 C4_3 -178.1(16) . . . . ?
O1_3 C1_3 C2_3 C3_3 58(2) . . . . ?
C2B C3B O1_4 C1_4 -8(3) . . . . ?
C4B C3B O1_4 C1_4 175.5(18) . . . . ?
C3B O1_4 C1_4 C2_4 176.3(18) . . . . ?
O1_4 C1_4 C2_4 C3_4 -144(3) . . . . ?
O1_4 C1_4 C2_4 C4_4 66(3) . . . . ?
C10B C11B O1_5 C1_5 -6(3) . . . . ?
C12B C11B O1_5 C1_5 175.6(15) . . . . ?
C11B O1_5 C1_5 C2_5 -176.1(16) . . . . ?
O1_5 C1_5 C2_5 C4_5 43(3) . . . . ?
O1_5 C1_5 C2_5 C3_5 173.5(15) . . . . ?
C35B C34B O1_6 C1_6 5(3) . . . . ?
C33B C34B O1_6 C1_6 -173.2(16) . . . . ?
C34B O1_6 C1_6 C2_6 171.3(16) . . . . ?
O1_6 C1_6 C2_6 C3_6 -66(2) . . . . ?
O1_6 C1_6 C2_6 C4_6 55(2) . . . . ?
C43B C42B O1_7 C1_7 -2(3) . . . . ?
C41B C42B O1_7 C1_7 171.4(16) . . . . ?
C42B O1_7 C1_7 C2_7 -168.2(15) . . . . ?
O1_7 C1_7 C2_7 C4_7 -61(2) . . . . ?
O1_7 C1_7 C2_7 C3_7 63(2) . . . . ?
C46A C45A O1_8 C1_8 178.5(13) . . . . ?
C44A C45A O1_8 C1_8 -1(2) . . . . ?
C45A O1_8 C1_8 C2_8 -177.2(12) . . . . ?
O1_8 C1_8 C2_8 C4_8 -56.4(17) . . . . ?
O1_8 C1_8 C2_8 C3_8 -179.6(14) . . . . ?
C56A C55A O1_9 C1_9 164.1(12) . . . . ?
C54A C55A O1_9 C1_9 -16.3(18) . . . . ?
C55A O1_9 C1_9 C2_9 -166.8(11) . . . . ?
O1_9 C1_9 C2_9 C3_9 61.2(17) . . . . ?
O1_9 C1_9 C2_9 C4_9 -172.1(13) . . . . ?
C64A C65A O1_10 C1_10 -6(3) . . . . ?
C66A C65A O1_10 C1_10 168.9(17) . . . . ?
C65A O1_10 C1_10 C2_10 -160.6(18) . . . . ?
O1_10 C1_10 C2_10 C3_10 -81(2) . . . . ?
O1_10 C1_10 C2_10 C4_10 39(3) . . . . ?
C5C C6C O1_11 C1_11 179.1(15) . . . . ?
C7C C6C O1_11 C1_11 5(2) . . . . ?
C2_11 C1_11 O1_11 C6C -169.1(15) . . . . ?
O1_11 C1_11 C2_11 C4_11 -168.2(19) . . . . ?
O1_11 C1_11 C2_11 C3_11 61(2) . . . . ?
C17C C16C O1_12 C1_12 15.3(18) . . . . ?
C15C C16C O1_12 C1_12 -167.0(12) . . . . ?
C16C O1_12 C1_12 C2_12 169.7(14) . . . . ?
O1_12 C1_12 C2_12 C3_12 169.9(17) . . . . ?
O1_12 C1_12 C2_12 C4_12 51(3) . . . . ?
C27C C26C O1_13 C1_13 9(3) . . . . ?
C25C C26C O1_13 C1_13 -170.9(14) . . . . ?
C26C O1_13 C1_13 C2_13 174.4(14) . . . . ?
O1_13 C1_13 C2_13 C4_13 -55(2) . . . . ?
O1_13 C1_13 C2_13 C3_13 180.0(14) . . . . ?
C2D C3D O1_14 C1_14 -3(4) . . . . ?
C4D C3D O1_14 C1_14 -174(2) . . . . ?
C3D O1_14 C1_14 C2_14 -172(2) . . . . ?
O1_14 C1_14 C2_14 C4_14 -91(2) . . . . ?
O1_14 C1_14 C2_14 C3_14 145(2) . . . . ?
C10D C11D O1_15 C1_15 -1(4) . . . . ?
C12D C11D O1_15 C1_15 178.0(17) . . . . ?
C11D O1_15 C1_15 C2_15 -154.5(19) . . . . ?
O1_15 C1_15 C2_15 C4_15 -46(3) . . . . ?
O1_15 C1_15 C2_15 C3_15 -170.6(18) . . . . ?
C35D C34D O1_16 C1_16 3(2) . . . . ?
C33D C34D O1_16 C1_16 -179.7(17) . . . . ?
C34D O1_16 C1_16 C2_16 -162.0(17) . . . . ?
O1_16 C1_16 C2_16 C4_16 -56(3) . . . . ?
O1_16 C1_16 C2_16 C3_16 63(3) . . . . ?
C43D C42D O1_17 C1_17 10(3) . . . . ?
C41D C42D O1_17 C1_17 -174.9(15) . . . . ?
C42D O1_17 C1_17 C2_17 175.9(15) . . . . ?
O1_17 C1_17 C2_17 C3_17 -56(2) . . . . ?
O1_17 C1_17 C2_17 C4_17 167.7(16) . . . . ?
C44C C45C O1_18 C1_18 3.3(13) . . . . ?
C46C C45C O1_18 C1_18 178.8(9) . . . . ?
C45C O1_18 C1_18 C2_18 176.7(10) . . . . ?
O1_18 C1_18 C2_18 C3_18 55.1(18) . . . . ?
O1_18 C1_18 C2_18 C4_18 -179.8(13) . . . . ?
C56C C55C O1_19 C1_19 -165.2(12) . . . . ?
C54C C55C O1_19 C1_19 14(2) . . . . ?
C55C O1_19 C1_19 C2_19 165.4(12) . . . . ?
O1_19 C1_19 C2_19 C3_19 177.4(14) . . . . ?
O1_19 C1_19 C2_19 C4_19 -60.9(19) . . . . ?
C64C C65C O1_20 C1_20 12.7(19) . . . . ?
C66C C65C O1_20 C1_20 -172.7(13) . . . . ?
C65C O1_20 C1_20 C2_20 178.0(15) . . . . ?
O1_20 C1_20 C2_20 C4_20 -43(3) . . . . ?
O1_20 C1_20 C2_20 C3_20 77(3) . . . . ?
 
_refine_diff_density_max    1.067
_refine_diff_density_min   -0.638
_refine_diff_density_rms    0.126





