 
data_c2c_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, 3(C H Cl3)'
_chemical_formula_sum
 'C164 H154 Cl9 N35 O26' 
_chemical_formula_weight          3350.26

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'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    53.339(11)
_cell_length_b                    31.243(6)
_cell_length_c                    31.828(6)
_cell_angle_alpha                 90
_cell_angle_beta                  120.89(3)
_cell_angle_gamma                 90
_cell_volume                      45518(20)
_cell_formula_units_Z             8
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     3030
_cell_measurement_theta_min       10.57
_cell_measurement_theta_max       61.17
 
_exptl_crystal_description        prism
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.978          
_exptl_crystal_F_000              13952
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.040
_exptl_crystal_size_min           0.030
_exptl_absorpt_coefficient_mu     1.493
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'Multi-scan'
_exptl_absorpt_correction_T_min   0.42
_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             77644
_diffrn_reflns_av_unetI/netI      0.1104
_diffrn_reflns_av_R_equivalents   0.1495
_diffrn_reflns_limit_h_min        -53
_diffrn_reflns_limit_h_max        51
_diffrn_reflns_limit_k_min        -30
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          4.923
_diffrn_reflns_theta_max          50.434
_diffrn_reflns_theta_full         50.434
_diffrn_measured_fraction_theta_max   0.983
_diffrn_measured_fraction_theta_full  0.983
_diffrn_reflns_Laue_measured_fraction_max    0.983
_diffrn_reflns_Laue_measured_fraction_full   0.983
_diffrn_reflns_point_group_measured_fraction_max   0.983
_diffrn_reflns_point_group_measured_fraction_full  0.983
_reflns_number_total              23423
_reflns_number_gt                 10581
_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           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)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          23423
_refine_ls_number_parameters      1507
_refine_ls_number_restraints      352
_refine_ls_R_factor_all           0.2486
_refine_ls_R_factor_gt            0.1710
_refine_ls_wR_factor_ref          0.4212
_refine_ls_wR_factor_gt           0.3949
_refine_ls_goodness_of_fit_ref    1.862
_refine_ls_restrained_S_all       1.852
_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
N1A N 0.1924(5) 0.3748(6) 0.2887(7) 0.170(6) Uiso 1 1 d . . . . .
O1A O 0.1743(5) 0.3592(8) 0.2476(10) 0.309(10) Uiso 1 1 d D . . . .
N2A N 0.20381(16) 0.4417(3) 0.3585(3) 0.123(4) Uani 1 1 d G U . . .
C8A C 0.20730(16) 0.4723(3) 0.3893(4) 0.119(5) Uani 1 1 d DG U . . .
C7A C 0.20000(18) 0.4693(3) 0.4261(4) 0.121(5) Uani 1 1 d G U . . .
H7A H 0.2022 0.4930 0.4464 0.145 Uiso 1 1 calc R U . . .
C6A C 0.18947(18) 0.4304(4) 0.4315(3) 0.119(5) Uani 1 1 d G U . . .
C5A C 0.18699(12) 0.3952(3) 0.4012(3) 0.119(5) Uani 1 1 d G U . . .
C4A C 0.17798(17) 0.3539(3) 0.4057(4) 0.118(5) Uani 1 1 d G U . . .
H4A H 0.1738 0.3481 0.4309 0.142 Uiso 1 1 calc R U . . .
C3A C 0.17520(18) 0.3222(3) 0.3739(5) 0.143(6) Uani 1 1 d G U . . .
H3A H 0.1700 0.2942 0.3782 0.171 Uiso 1 1 calc R U . . .
C2A C 0.17987(18) 0.3303(3) 0.3348(4) 0.138(6) Uani 1 1 d G U . . .
H2A H 0.1772 0.3080 0.3126 0.165 Uiso 1 1 calc R U . . .
C1A C 0.18823(17) 0.3705(3) 0.3287(3) 0.114(5) Uani 1 1 d G U . . .
C9A C 0.19340(11) 0.4034(3) 0.3638(2) 0.123(5) Uani 1 1 d G U . . .
O2A O 0.2115(4) 0.3985(6) 0.2890(6) 0.244(7) Uiso 1 1 d D . . . .
N3A N 0.2357(3) 0.5114(4) 0.3631(5) 0.120(4) Uani 1 1 d . . . . .
H3A1 H 0.2344 0.4866 0.3491 0.144 Uiso 1 1 calc R U . . .
O3A O 0.2234(3) 0.5439(5) 0.4119(6) 0.173(5) Uani 1 1 d . . . . .
N4A N 0.27046(18) 0.4830(2) 0.3299(3) 0.123(4) Uani 1 1 d G U . . .
C18A C 0.2869(2) 0.4694(2) 0.3128(3) 0.140(6) Uani 1 1 d DG U . . .
C17A C 0.3042(2) 0.4958(3) 0.3016(3) 0.146(6) Uani 1 1 d G U . . .
H17A H 0.3149 0.4842 0.2880 0.176 Uiso 1 1 calc R U . . .
C16A C 0.30496(19) 0.5392(3) 0.3113(4) 0.154(6) Uani 1 1 d G U . . .
C15A C 0.28905(15) 0.5553(2) 0.3326(3) 0.133(5) Uani 1 1 d G U . . .
C14A C 0.2897(2) 0.5985(2) 0.3460(4) 0.174(7) Uani 1 1 d G U . . .
H14A H 0.3018 0.6184 0.3420 0.209 Uiso 1 1 calc R U . . .
C13A C 0.2730(3) 0.6117(3) 0.3648(4) 0.176(7) Uani 1 1 d G U . . .
H13A H 0.2743 0.6405 0.3752 0.211 Uiso 1 1 calc R U . . .
C12A C 0.2538(2) 0.5833(3) 0.3691(4) 0.158(6) Uani 1 1 d G U . . .
H12A H 0.2420 0.5934 0.3813 0.190 Uiso 1 1 calc R U . . .
C11A C 0.25219(18) 0.5410(3) 0.3556(3) 0.123(5) Uani 1 1 d G U . . .
C19A C 0.27115(14) 0.5257(2) 0.3392(2) 0.137(5) Uani 1 1 d G U . . .
O4A O 0.2933(3) 0.4082(4) 0.2724(5) 0.145(4) Uani 1 1 d . . . . .
N5A N 0.2739(3) 0.4009(5) 0.3239(5) 0.151(5) Uani 1 1 d . . . . .
H5A H 0.2670 0.4164 0.3388 0.181 Uiso 1 1 calc R U . . .
O5A O 0.2550(2) 0.3784(4) 0.4930(4) 0.146(4) Uani 1 1 d . U . . .
O6A O 0.3008(3) 0.6202(5) 0.5060(5) 0.184(5) Uani 1 1 d . U . . .
N7A N 0.2730(3) 0.4259(5) 0.4598(5) 0.119(5) Uani 1 1 d . U . . .
H7A1 H 0.2774 0.4275 0.4367 0.143 Uiso 1 1 calc R U . . .
O7A O 0.4455(3) 0.6249(3) 0.4024(4) 0.127(3) Uani 1 1 d . . . . .
O8A O 0.5085(3) 0.3249(3) 0.4912(4) 0.122(3) Uani 1 1 d . . . . .
N9A N 0.3141(3) 0.5612(6) 0.4874(5) 0.142(5) Uani 1 1 d . U . . .
H9A H 0.3245 0.5503 0.4757 0.170 Uiso 1 1 calc R U . . .
O9A O 0.4608(2) 0.0033(3) 0.6854(3) 0.096(3) Uani 1 1 d . . . . .
C10A C 0.2221(4) 0.5122(5) 0.3858(8) 0.149(7) Uani 1 1 d D . . . .
O10A O 0.5451(3) -0.0857(3) 1.0282(4) 0.135(4) Uani 1 1 d . U . . .
O11A O 0.5780(3) 0.1968(4) 1.1799(4) 0.135(4) Uani 1 1 d . . . . .
N12A N 0.4264(3) 0.5829(4) 0.4379(5) 0.132(5) Uani 1 1 d . . . . .
H12B H 0.4262 0.5564 0.4471 0.158 Uiso 1 1 calc R U . . .
O12A O 0.5859(2) 0.3527(4) 0.9934(3) 0.106(3) Uani 1 1 d . . . . .
O13A O 0.60052(17) 0.1202(3) 0.8752(3) 0.086(2) Uani 1 1 d . . . . .
O14A O 0.6402(3) 0.1962(4) 1.1514(4) 0.146(4) Uani 1 1 d . . . . .
N15A N 0.4839(3) 0.3816(4) 0.4986(4) 0.103(4) Uani 1 1 d . . . . .
H15A H 0.4733 0.3881 0.5117 0.124 Uiso 1 1 calc R U . . .
O15A O 0.6605(3) 0.2146(5) 0.9916(5) 0.191(5) Uiso 1 1 d . . . . .
O16A O 0.6870(3) 0.2521(4) 0.9769(5) 0.178(5) Uiso 1 1 d . . . . .
N19A N 0.4628(2) 0.1459(4) 0.7249(3) 0.087(3) Uani 1 1 d . . . . .
C20A C 0.2859(5) 0.4224(3) 0.3012(6) 0.143(7) Uani 1 1 d D . . . .
N20A N 0.4617(2) 0.1039(4) 0.7312(4) 0.081(3) Uani 1 1 d . . . . .
N21A N 0.4690(2) 0.0250(3) 0.7598(4) 0.091(3) Uani 1 1 d . . . . .
H21A H 0.4680 0.0484 0.7742 0.109 Uiso 1 1 calc R U . . .
N24A N 0.5349(2) -0.0143(4) 1.0130(4) 0.088(3) Uani 1 1 d . . . . .
H24A H 0.5261 0.0041 0.9888 0.105 Uiso 1 1 calc R U . . .
N27A N 0.5690(2) 0.1911(4) 1.1022(5) 0.092(3) Uani 1 1 d . . . . .
H27A H 0.5655 0.1721 1.0794 0.111 Uiso 1 1 calc R U . . .
N6A N 0.26577(15) 0.3702(2) 0.3939(3) 0.113(4) Uani 1 1 d G U . . .
C28A C 0.25959(16) 0.3570(3) 0.4267(3) 0.107(4) Uani 1 1 d G U . . .
C27A C 0.25221(18) 0.3145(3) 0.4314(3) 0.128(5) Uani 1 1 d G U . . .
H27B H 0.2471 0.3072 0.4551 0.153 Uiso 1 1 calc R U . . .
C26A C 0.25273(18) 0.2839(3) 0.4003(3) 0.133(5) Uani 1 1 d G U . . .
C25A C 0.26105(13) 0.2959(2) 0.3661(3) 0.121(4) Uani 1 1 d G U . . .
C24A C 0.26363(19) 0.2666(3) 0.3348(3) 0.142(5) Uani 1 1 d G U . . .
H24B H 0.2604 0.2370 0.3367 0.171 Uiso 1 1 calc R U . . .
C23A C 0.2708(2) 0.2810(3) 0.3016(3) 0.157(6) Uani 1 1 d G U . . .
H23A H 0.2734 0.2609 0.2817 0.189 Uiso 1 1 calc R U . . .
C22A C 0.2744(2) 0.3251(4) 0.2963(3) 0.140(6) Uani 1 1 d G U . . .
H22A H 0.2788 0.3344 0.2723 0.168 Uiso 1 1 calc R U . . .
C21A C 0.27149(18) 0.3547(3) 0.3256(3) 0.124(5) Uani 1 1 d G U . . .
C29A C 0.26618(11) 0.3401(2) 0.3632(2) 0.115(4) Uani 1 1 d G U . . .
N29A N 0.5842(2) 0.2822(4) 1.0033(4) 0.082(3) Uani 1 1 d . . . . .
H29A H 0.5858 0.2570 0.9924 0.099 Uiso 1 1 calc R U . . .
C30A C 0.2616(3) 0.3886(8) 0.4632(6) 0.126(6) Uani 1 1 d . U . . .
N8A N 0.2927(2) 0.4920(5) 0.4766(3) 0.125(4) Uani 1 1 d G U . . .
C31A C 0.2784(2) 0.4603(4) 0.4871(4) 0.124(6) Uani 1 1 d G U . . .
C32A C 0.2704(2) 0.4677(5) 0.5217(5) 0.133(6) Uani 1 1 d G U . . .
H32A H 0.2607 0.4460 0.5289 0.160 Uiso 1 1 calc R U . . .
C33A C 0.2766(3) 0.5069(6) 0.5457(4) 0.155(7) Uani 1 1 d G U . . .
H33A H 0.2711 0.5120 0.5693 0.185 Uiso 1 1 calc R U . . .
C34A C 0.2908(3) 0.5386(4) 0.5352(4) 0.160(7) Uani 1 1 d G U . . .
H34A H 0.2950 0.5654 0.5516 0.192 Uiso 1 1 calc R U . . .
C35A C 0.2989(2) 0.5312(4) 0.5006(5) 0.136(6) Uani 1 1 d G U . . .
N31A N 0.60394(19) 0.1811(4) 0.9166(3) 0.073(3) Uani 1 1 d . . . . .
H31A H 0.6024 0.1903 0.9414 0.088 Uiso 1 1 calc R U . . .
N33A N 0.6385(2) 0.1719(4) 1.0813(4) 0.100(3) Uani 1 1 d . U . . .
H33B H 0.6396 0.1813 1.0562 0.120 Uiso 1 1 calc R U . . .
N35A N 0.6749(3) 0.2500(5) 0.9975(5) 0.139(4) Uiso 1 1 d . . . . .
C36A C 0.3141(3) 0.6022(7) 0.4906(7) 0.162(8) Uani 1 1 d D U . . .
C37A C 0.4432(3) 0.5902(4) 0.4195(5) 0.117(5) Uani 1 1 d D . . . .
C38A C 0.4961(3) 0.3410(6) 0.5094(5) 0.095(4) Uani 1 1 d . . . . .
C39A C 0.4639(3) 0.0307(4) 0.7148(5) 0.080(4) Uani 1 1 d D . . . .
C40A C 0.5332(3) -0.0574(5) 0.9988(5) 0.084(4) Uani 1 1 d . U . . .
C41A C 0.5734(3) 0.1773(4) 1.1453(6) 0.085(4) Uani 1 1 d . . . . .
C42A C 0.5889(3) 0.3163(6) 0.9827(5) 0.085(4) Uani 1 1 d . . . . .
N30A N 0.59749(13) 0.2652(2) 0.9350(2) 0.079(3) Uani 1 1 d G . . . .
C43A C 0.59618(14) 0.3056(3) 0.9453(2) 0.091(4) Uani 1 1 d G . . . .
C44A C 0.60162(15) 0.3410(2) 0.9233(3) 0.092(4) Uani 1 1 d G . . . .
H44A H 0.6012 0.3694 0.9334 0.110 Uiso 1 1 calc R U . . .
C45A C 0.60766(15) 0.33253(17) 0.8866(3) 0.083(4) Uani 1 1 d G . . . .
C46A C 0.60755(10) 0.28952(18) 0.87185(19) 0.080(3) Uani 1 1 d G . . . .
C47A C 0.61191(15) 0.2780(3) 0.8332(2) 0.088(4) Uani 1 1 d G . . . .
H47A H 0.6144 0.2996 0.8147 0.106 Uiso 1 1 calc R U . . .
C48A C 0.61250(15) 0.2358(3) 0.8224(2) 0.096(4) Uani 1 1 d G . . . .
H48A H 0.6145 0.2284 0.7953 0.115 Uiso 1 1 calc R U . . .
C49A C 0.61013(14) 0.2029(2) 0.8506(3) 0.080(3) Uani 1 1 d G . . . .
H49A H 0.6111 0.1738 0.8430 0.096 Uiso 1 1 calc R U . . .
C50A C 0.60635(13) 0.21288(17) 0.8892(3) 0.081(4) Uani 1 1 d G . . . .
C51A C 0.60351(9) 0.25694(18) 0.89895(18) 0.068(3) Uani 1 1 d G . . . .
C52A C 0.6035(2) 0.1374(5) 0.9121(5) 0.073(4) Uani 1 1 d . . . . .
N32A N 0.61559(14) 0.1315(2) 0.9957(3) 0.081(3) Uani 1 1 d G . . . .
C53A C 0.60518(15) 0.1123(3) 0.9531(2) 0.082(4) Uani 1 1 d G . . . .
C54A C 0.59816(15) 0.0683(3) 0.9443(2) 0.095(4) Uani 1 1 d G . . . .
H54A H 0.5915 0.0561 0.9130 0.114 Uiso 1 1 calc R U . . .
C55A C 0.60135(16) 0.0437(2) 0.9830(3) 0.103(5) Uani 1 1 d G . . . .
C56A C 0.61082(11) 0.06335(19) 1.0291(2) 0.086(4) Uani 1 1 d G . . . .
C57A C 0.61326(17) 0.0414(2) 1.0698(3) 0.095(4) Uani 1 1 d G . . . .
H57A H 0.6078 0.0121 1.0669 0.114 Uiso 1 1 calc R U . . .
C58A C 0.62354(17) 0.0623(3) 1.1134(3) 0.106(5) Uani 1 1 d G . . . .
H58A H 0.6242 0.0477 1.1401 0.127 Uiso 1 1 calc R U . . .
C59A C 0.63312(16) 0.1052(4) 1.1195(2) 0.114(5) Uani 1 1 d G U . . .
H59A H 0.6407 0.1188 1.1505 0.137 Uiso 1 1 calc R U . . .
C60A C 0.63155(14) 0.1275(3) 1.0809(3) 0.087(4) Uani 1 1 d G U . . .
C61A C 0.61883(10) 0.10723(19) 1.0338(2) 0.096(4) Uani 1 1 d G . . . .
C62A C 0.6435(3) 0.2003(6) 1.1162(6) 0.103(5) Uani 1 1 d . . . . .
N34A N 0.65669(15) 0.2451(3) 1.0700(3) 0.099(3) Uani 1 1 d G U . . .
C63A C 0.64970(16) 0.2435(3) 1.1040(3) 0.100(4) Uani 1 1 d G U . . .
C64A C 0.64723(18) 0.2794(4) 1.1287(3) 0.134(6) Uani 1 1 d G U . . .
H64A H 0.6430 0.2761 1.1541 0.161 Uiso 1 1 calc R U . . .
C65A C 0.65126(18) 0.3196(3) 1.1146(3) 0.153(7) Uani 1 1 d G U . . .
C66A C 0.65704(12) 0.3233(3) 1.0759(3) 0.142(7) Uani 1 1 d G U . . .
C67A C 0.65996(18) 0.3629(3) 1.0574(4) 0.163(8) Uani 1 1 d G U . . .
H67A H 0.6574 0.3889 1.0701 0.196 Uiso 1 1 calc R U . . .
C68A C 0.66655(18) 0.3637(3) 1.0211(4) 0.137(6) Uani 1 1 d G U . . .
H68A H 0.6675 0.3904 1.0078 0.165 Uiso 1 1 calc R U . . .
C69A C 0.67189(17) 0.3256(4) 1.0030(3) 0.140(6) Uani 1 1 d G U . . .
H69A H 0.6770 0.3270 0.9785 0.168 Uiso 1 1 calc R U . . .
C70A C 0.66974(16) 0.2864(4) 1.0208(3) 0.103(4) Uani 1 1 d G U . . .
C71A C 0.66073(10) 0.2846(3) 1.0562(2) 0.121(5) Uani 1 1 d G U . . .
N10A N 0.35343(16) 0.5988(2) 0.4712(3) 0.109(3) Uani 1 1 d G U . . .
N11A N 0.38945(17) 0.59369(18) 0.4531(3) 0.108(4) Uani 1 1 d G U . . .
C1B C 0.33572(17) 0.6225(3) 0.4794(3) 0.127(5) Uani 1 1 d DG U . . .
C2B C 0.3336(2) 0.6669(3) 0.4760(4) 0.154(6) Uani 1 1 d G U . . .
H2B H 0.3200 0.6818 0.4815 0.185 Uiso 1 1 calc R U . . .
C3B C 0.3517(2) 0.6885(2) 0.4645(4) 0.192(10) Uani 1 1 d DG U . . .
C4B C 0.37223(18) 0.66489(16) 0.4582(3) 0.143(6) Uani 1 1 d G U . . .
C5B C 0.3939(2) 0.6834(2) 0.4498(4) 0.160(7) Uani 1 1 d G U . . .
H5B H 0.3956 0.7136 0.4490 0.192 Uiso 1 1 calc R U . . .
C6B C 0.4118(2) 0.6572(3) 0.4427(4) 0.152(6) Uani 1 1 d G U . . .
H6B H 0.4260 0.6690 0.4366 0.183 Uiso 1 1 calc R U . . .
C7B C 0.40908(18) 0.6116(3) 0.4446(3) 0.125(5) Uani 1 1 d G U . . .
C8B C 0.37189(14) 0.61970(16) 0.46060(18) 0.119(5) Uani 1 1 d G U . . .
N13A N 0.45912(15) 0.5177(2) 0.4433(3) 0.106(4) Uani 1 1 d G . . . .
N14A N 0.47088(17) 0.4482(2) 0.4666(2) 0.102(4) Uani 1 1 d G . . . .
C9B C 0.46166(19) 0.5526(2) 0.4220(3) 0.105(5) Uani 1 1 d DG . . . .
C10B C 0.4775(2) 0.5555(2) 0.3984(3) 0.117(5) Uani 1 1 d G U . . .
H10B H 0.4780 0.5813 0.3831 0.140 Uiso 1 1 calc R U . . .
C11B C 0.4925(2) 0.5197(2) 0.3980(3) 0.129(6) Uani 1 1 d G U . . .
C12B C 0.49193(15) 0.4825(2) 0.4227(2) 0.122(6) Uani 1 1 d G . . . .
C13B C 0.50821(19) 0.4442(2) 0.4284(3) 0.144(7) Uani 1 1 d G . . . .
H13B H 0.5210 0.4428 0.4160 0.173 Uiso 1 1 calc R U . . .
C14B C 0.5051(2) 0.4099(2) 0.4517(3) 0.120(5) Uani 1 1 d G . . . .
H14B H 0.5155 0.3842 0.4553 0.144 Uiso 1 1 calc R U . . .
C15B C 0.4859(2) 0.4128(2) 0.4708(3) 0.102(5) Uani 1 1 d G . . . .
C16B C 0.47424(12) 0.4823(2) 0.44398(17) 0.108(5) Uani 1 1 d G . . . .
N16A N 0.47890(17) 0.3249(2) 0.6056(3) 0.086(3) Uani 1 1 d G . . . .
N17A N 0.48418(18) 0.34294(19) 0.5709(3) 0.097(3) Uani 1 1 d G . . . .
C17B C 0.4920(2) 0.3170(3) 0.5440(3) 0.096(4) Uani 1 1 d G . . . .
C18B C 0.4946(2) 0.2730(3) 0.5518(3) 0.097(4) Uani 1 1 d G . . . .
H18B H 0.4999 0.2553 0.5334 0.116 Uiso 1 1 calc R U . . .
C19B C 0.48927(19) 0.25500(18) 0.5865(3) 0.083(4) Uani 1 1 d G . . . .
H19B H 0.4910 0.2250 0.5918 0.100 Uiso 1 1 calc R U . . .
C20B C 0.48144(18) 0.2810(3) 0.6134(3) 0.073(3) Uani 1 1 d G . . . .
N18A N 0.47446(15) 0.2238(3) 0.6532(3) 0.073(3) Uani 1 1 d G . . . .
C21B C 0.47585(16) 0.2679(3) 0.6491(3) 0.082(4) Uani 1 1 d G . . . .
C22B C 0.47083(17) 0.2949(2) 0.6787(3) 0.081(4) Uani 1 1 d G . . . .
H22B H 0.4718 0.3251 0.6759 0.098 Uiso 1 1 calc R U . . .
C23B C 0.46444(16) 0.2779(3) 0.7124(3) 0.083(4) Uani 1 1 d G . . . .
H23B H 0.4610 0.2963 0.7327 0.100 Uiso 1 1 calc R U . . .
C24B C 0.46305(17) 0.2337(3) 0.7166(3) 0.081(3) Uani 1 1 d G . . . .
H24C H 0.4587 0.2221 0.7396 0.097 Uiso 1 1 calc R U . . .
C25B C 0.46807(16) 0.2067(2) 0.6869(3) 0.075(3) Uani 1 1 d G . . . .
C26B C 0.4673(2) 0.1598(4) 0.6891(5) 0.069(3) Uani 1 1 d . . . . .
C27B C 0.4702(3) 0.1334(5) 0.6568(5) 0.086(4) Uani 1 1 d . . . . .
H27C H 0.4733 0.1440 0.6318 0.103 Uiso 1 1 calc R U . . .
C28B C 0.4683(2) 0.0892(4) 0.6648(5) 0.080(3) Uani 1 1 d . . . . .
H28B H 0.4702 0.0686 0.6445 0.096 Uiso 1 1 calc R U . . .
C29B C 0.4641(2) 0.0766(3) 0.7001(5) 0.074(3) Uani 1 1 d D . . . .
N22A N 0.48768(14) -0.00561(16) 0.8360(3) 0.082(3) Uani 1 1 d G . . . .
N23A N 0.50704(13) -0.03153(19) 0.9135(2) 0.080(3) Uani 1 1 d G . . . .
C30B C 0.47579(14) -0.0123(2) 0.7883(3) 0.077(3) Uani 1 1 d G . . . .
C31B C 0.46892(14) -0.0522(3) 0.7656(2) 0.096(4) Uani 1 1 d G . . . .
H31B H 0.4599 -0.0547 0.7311 0.116 Uiso 1 1 calc R U . . .
C32B C 0.47554(14) -0.0879(2) 0.7947(2) 0.085(4) Uani 1 1 d G . . . .
H32B H 0.4706 -0.1157 0.7806 0.102 Uiso 1 1 calc R U . . .
C33B C 0.48979(11) -0.08265(15) 0.8460(2) 0.089(4) Uani 1 1 d G . . . .
C34B C 0.49989(16) -0.11705(15) 0.8809(3) 0.084(4) Uani 1 1 d G . . . .
C35B C 0.51249(16) -0.1079(2) 0.9294(3) 0.098(4) Uani 1 1 d G . . . .
H35B H 0.5190 -0.1303 0.9528 0.117 Uiso 1 1 calc R U . . .
C36B C 0.51585(14) -0.0640(3) 0.9450(2) 0.084(4) Uani 1 1 d G . . . .
C37B C 0.49482(10) -0.04070(14) 0.8654(2) 0.073(3) Uani 1 1 d G . . . .
N25A N 0.54816(12) 0.04577(19) 1.06078(17) 0.079(3) Uani 1 1 d G U . . .
N26A N 0.55960(14) 0.10838(16) 1.1033(2) 0.089(3) Uani 1 1 d G U . . .
C38B C 0.54868(14) 0.00332(19) 1.0601(2) 0.079(3) Uani 1 1 d G U . . .
C39B C 0.55992(16) -0.02305(16) 1.1012(3) 0.084(3) Uani 1 1 d G U . . .
H39B H 0.5591 -0.0533 1.0980 0.101 Uiso 1 1 calc R U . . .
C40B C 0.57223(15) -0.00390(18) 1.1464(2) 0.098(4) Uani 1 1 d G U . . .
H40B H 0.5796 -0.0207 1.1752 0.118 Uiso 1 1 calc R U . . .
C41B C 0.57376(11) 0.04124(18) 1.14931(17) 0.092(3) Uani 1 1 d G U . . .
C42B C 0.58787(16) 0.0653(2) 1.19408(17) 0.107(4) Uani 1 1 d G U . . .
C43B C 0.58706(17) 0.1089(2) 1.1921(2) 0.125(5) Uani 1 1 d G U . . .
H43B H 0.5961 0.1252 1.2214 0.149 Uiso 1 1 calc R U . . .
C44B C 0.57252(16) 0.12998(18) 1.1454(3) 0.097(4) Uani 1 1 d G U . . .
C45B C 0.56071(9) 0.06521(16) 1.10536(17) 0.086(3) Uani 1 1 d G U . . .
N28A N 0.57573(18) 0.2403(3) 1.0547(3) 0.094(3) Uani 1 1 d G . . . .
C46B C 0.5699(2) 0.2337(3) 1.0921(4) 0.106(5) Uani 1 1 d G U . . .
C47B C 0.5655(2) 0.2686(4) 1.1147(3) 0.110(5) Uani 1 1 d G U . . .
H47B H 0.5615 0.2642 1.1402 0.133 Uiso 1 1 calc R U . . .
C48B C 0.5669(2) 0.3099(3) 1.1000(4) 0.111(5) Uani 1 1 d G . . . .
H48B H 0.5639 0.3338 1.1154 0.133 Uiso 1 1 calc R U . . .
C49B C 0.5728(2) 0.3165(3) 1.0626(4) 0.107(5) Uani 1 1 d G . . . .
H49B H 0.5738 0.3447 1.0526 0.129 Uiso 1 1 calc R U . . .
C50B C 0.5772(2) 0.2816(4) 1.0400(3) 0.110(5) Uani 1 1 d G . . . .
C3R C 0.3804(3) 0.4987(5) 0.4789(5) 0.113(5) Uiso 1 1 d . . . . .
H3R H 0.3807 0.5307 0.4813 0.136 Uiso 1 1 calc R U . . .
C2R C 0.4796(3) 0.1189(4) 0.5245(5) 0.094(4) Uani 1 1 d . . . . .
H2R H 0.4746 0.1069 0.4920 0.113 Uiso 1 1 calc R U . . .
Cl4 Cl 0.44831(8) 0.14439(11) 0.51851(13) 0.1003(10) Uani 1 1 d . . . . .
Cl5 Cl 0.50728(9) 0.15764(12) 0.54231(18) 0.1351(15) Uani 1 1 d . . . . .
Cl6 Cl 0.49005(8) 0.07670(11) 0.56684(12) 0.1046(11) Uani 1 1 d . . . . .
Cl7 Cl 0.37567(12) 0.47866(18) 0.52485(19) 0.1682(18) Uiso 1 1 d . . . . .
Cl8 Cl 0.41447(11) 0.48211(16) 0.48650(17) 0.1494(16) Uiso 1 1 d . . . . .
Cl9 Cl 0.35171(13) 0.48477(18) 0.4216(2) 0.1755(19) Uiso 1 1 d . . . . .
C6R C 0.2230(5) 0.6121(6) 0.4792(6) 0.205(9) Uiso 1 1 d D . . . .
H6R H 0.2364 0.5928 0.4750 0.246 Uiso 1 1 calc R U . . .
Cl16 Cl 0.20389(18) 0.5797(3) 0.4952(3) 0.235(3) Uiso 1 1 d . . . . .
Cl17 Cl 0.2047(3) 0.6419(4) 0.4248(4) 0.318(5) Uiso 1 1 d . . . . .
Cl18 Cl 0.2458(3) 0.6464(4) 0.5273(4) 0.328(5) Uiso 1 1 d D . . . .
C1_1 C 0.1884(3) 0.4544(4) 0.4998(4) 0.133(5) Uiso 1 1 d D . . . .
H1A_1 H 0.1765 0.4798 0.4821 0.160 Uiso 1 1 calc R U . . .
H1B_1 H 0.2092 0.4629 0.5177 0.160 Uiso 1 1 calc R U . . .
O1_1 O 0.1838(3) 0.4219(3) 0.4660(4) 0.146(4) Uiso 1 1 d D . . . .
C2_1 C 0.1799(3) 0.4388(4) 0.5354(5) 0.145(6) Uiso 1 1 d D . . . .
H2_1 H 0.1592 0.4284 0.5166 0.174 Uiso 1 1 calc R U . . .
C3_1 C 0.1986(6) 0.4044(7) 0.5713(8) 0.256(12) Uiso 1 1 d D . . . .
H3A_1 H 0.1987 0.3791 0.5532 0.383 Uiso 1 1 calc R U . . .
H3B_1 H 0.1905 0.3967 0.5919 0.383 Uiso 1 1 calc R U . . .
H3C_1 H 0.2185 0.4151 0.5919 0.383 Uiso 1 1 calc R U . . .
C4_1 C 0.1821(5) 0.4728(6) 0.5709(7) 0.196(8) Uiso 1 1 d D . . . .
H4A_1 H 0.2027 0.4804 0.5929 0.295 Uiso 1 1 calc R U . . .
H4B_1 H 0.1739 0.4618 0.5903 0.295 Uiso 1 1 calc R U . . .
H4C_1 H 0.1712 0.4982 0.5527 0.295 Uiso 1 1 calc R U . . .
O1_2 O 0.3234(3) 0.5659(5) 0.3068(5) 0.182(5) Uiso 1 1 d D . . . .
C1_2 C 0.3413(4) 0.5516(6) 0.2893(7) 0.229(11) Uiso 1 1 d D . . . .
H1A_2 H 0.3290 0.5404 0.2556 0.275 Uiso 1 1 calc R U . . .
H1B_2 H 0.3538 0.5279 0.3102 0.275 Uiso 1 1 calc R U . . .
C2_2 C 0.3602(4) 0.5872(6) 0.2893(8) 0.254(12) Uiso 1 1 d D . . . .
H2_2 H 0.3701 0.6023 0.3216 0.305 Uiso 1 1 calc R U . . .
C3_2 C 0.3375(6) 0.6159(8) 0.2498(9) 0.267(13) Uiso 1 1 d D . . . .
H3A_2 H 0.3241 0.5978 0.2222 0.401 Uiso 1 1 d R U . . .
H3B_2 H 0.3475 0.6357 0.2393 0.401 Uiso 1 1 d R U . . .
H3C_2 H 0.3265 0.6322 0.2613 0.401 Uiso 1 1 d R U . . .
C4_2 C 0.3820(6) 0.5612(10) 0.2833(11) 0.340(19) Uiso 1 1 d D . . . .
H4A_2 H 0.3743 0.5364 0.2614 0.510 Uiso 1 1 d R U . . .
H4B_2 H 0.3970 0.5516 0.3161 0.510 Uiso 1 1 d R U . . .
H4C_2 H 0.3907 0.5814 0.2707 0.510 Uiso 1 1 d R U . . .
O1_3 O 0.2447(3) 0.2423(4) 0.3993(4) 0.164(4) Uiso 1 1 d D . . . .
C1_3 C 0.2360(3) 0.2273(5) 0.4316(5) 0.143(6) Uiso 1 1 d D . . . .
H1A_3 H 0.2249 0.2499 0.4370 0.172 Uiso 1 1 calc R U . . .
H1B_3 H 0.2534 0.2200 0.4635 0.172 Uiso 1 1 calc R U . . .
C2_3 C 0.2171(3) 0.1884(5) 0.4096(6) 0.174(7) Uiso 1 1 d D . . . .
H2_3 H 0.2094 0.1786 0.4308 0.208 Uiso 1 1 calc R U . . .
C3_3 C 0.2355(5) 0.1536(7) 0.4057(9) 0.240(11) Uiso 1 1 d D . . . .
H3A_3 H 0.2291 0.1502 0.3710 0.360 Uiso 1 1 d R U . . .
H3B_3 H 0.2342 0.1260 0.4191 0.360 Uiso 1 1 d R U . . .
H3C_3 H 0.2558 0.1637 0.4237 0.360 Uiso 1 1 d R U . . .
C4_3 C 0.1922(5) 0.1965(10) 0.3582(7) 0.263(13) Uiso 1 1 d D . . . .
H4A_3 H 0.1744 0.2030 0.3589 0.395 Uiso 1 1 calc R U . . .
H4B_3 H 0.1889 0.1710 0.3381 0.395 Uiso 1 1 calc R U . . .
H4C_3 H 0.1970 0.2209 0.3442 0.395 Uiso 1 1 calc R U . . .
O1_4 O 0.3573(4) 0.7324(6) 0.4673(7) 0.267(5) Uiso 1 1 d D U . . .
C1_4 C 0.3413(4) 0.7604(3) 0.4793(5) 0.267(5) Uiso 1 1 d D U . . .
H1A_4 H 0.3224 0.7469 0.4705 0.320 Uiso 1 1 calc R U . . .
H1B_4 H 0.3371 0.7871 0.4601 0.320 Uiso 1 1 calc R U . . .
C2_4 C 0.3576(3) 0.7711(5) 0.5330(5) 0.267(5) Uiso 1 1 d D U . . .
H2_4 H 0.3572 0.7444 0.5499 0.320 Uiso 1 1 calc R U . . .
C3_4 C 0.3420(3) 0.8045(7) 0.5455(5) 0.267(5) Uiso 1 1 d D U . . .
H3A_4 H 0.3358 0.8281 0.5220 0.400 Uiso 1 1 calc R U . . .
H3B_4 H 0.3553 0.8154 0.5786 0.400 Uiso 1 1 calc R U . . .
H3C_4 H 0.3249 0.7916 0.5442 0.400 Uiso 1 1 calc R U . . .
C4_4 C 0.3895(3) 0.7817(8) 0.5548(9) 0.267(5) Uiso 1 1 d D U . . .
H4A_4 H 0.3989 0.7595 0.5457 0.400 Uiso 1 1 calc R U . . .
H4B_4 H 0.3991 0.7830 0.5905 0.400 Uiso 1 1 calc R U . . .
H4C_4 H 0.3914 0.8095 0.5423 0.400 Uiso 1 1 calc R U . . .
O1_5 O 0.5135(2) 0.5188(3) 0.3852(3) 0.131(3) Uiso 1 1 d D . . . .
C1_5 C 0.5150(3) 0.5539(3) 0.3588(4) 0.107(4) Uiso 1 1 d D . . . .
H1A_5 H 0.5212 0.5798 0.3796 0.128 Uiso 1 1 calc R U . . .
H1B_5 H 0.4955 0.5593 0.3296 0.128 Uiso 1 1 calc R U . . .
C2_5 C 0.5367(3) 0.5437(4) 0.3435(5) 0.133(5) Uiso 1 1 d D . . . .
H2_5 H 0.5563 0.5385 0.3734 0.160 Uiso 1 1 calc R U . . .
C3_5 C 0.5272(6) 0.5039(6) 0.3121(8) 0.256(12) Uiso 1 1 d D . . . .
H3A_5 H 0.5074 0.4960 0.3040 0.385 Uiso 1 1 calc R U . . .
H3B_5 H 0.5407 0.4805 0.3300 0.385 Uiso 1 1 calc R U . . .
H3C_5 H 0.5273 0.5096 0.2819 0.385 Uiso 1 1 calc R U . . .
C4_5 C 0.5388(4) 0.5813(4) 0.3157(5) 0.133(5) Uiso 1 1 d D . . . .
H4A_5 H 0.5199 0.5960 0.2982 0.200 Uiso 1 1 calc R U . . .
H4B_5 H 0.5441 0.5712 0.2921 0.200 Uiso 1 1 calc R U . . .
H4C_5 H 0.5538 0.6013 0.3387 0.200 Uiso 1 1 calc R U . . .
O1_6 O 0.4925(3) -0.1557(4) 0.8601(4) 0.156(3) Uiso 1 1 d D U . . .
C1_6 C 0.5005(3) -0.1906(5) 0.8924(6) 0.156(3) Uiso 1 1 d D U . . .
H1A_6 H 0.4855 -0.2131 0.8760 0.188 Uiso 1 1 calc R U . . .
H1B_6 H 0.4997 -0.1810 0.9213 0.188 Uiso 1 1 calc R U . . .
C2_6 C 0.5299(3) -0.2107(3) 0.9105(4) 0.156(3) Uiso 1 1 d D U . . .
H2_6 H 0.5455 -0.1890 0.9294 0.188 Uiso 1 1 calc R U . . .
C3_6 C 0.5349(4) -0.2491(5) 0.9427(4) 0.156(3) Uiso 1 1 d D U . . .
H3A_6 H 0.5350 -0.2401 0.9723 0.235 Uiso 1 1 calc R U . . .
H3B_6 H 0.5536 -0.2624 0.9519 0.235 Uiso 1 1 calc R U . . .
H3C_6 H 0.5191 -0.2699 0.9248 0.235 Uiso 1 1 calc R U . . .
C4_6 C 0.5301(4) -0.2228(5) 0.8647(4) 0.156(3) Uiso 1 1 d D U . . .
H4A_6 H 0.5118 -0.2375 0.8421 0.235 Uiso 1 1 d R U . . .
H4B_6 H 0.5467 -0.2412 0.8718 0.235 Uiso 1 1 d R U . . .
H4C_6 H 0.5313 -0.1960 0.8498 0.235 Uiso 1 1 d R U . . .
O1_7 O 0.5985(2) 0.0407(3) 1.2357(3) 0.112(3) Uiso 1 1 d D . . . .
C1_7 C 0.6124(3) 0.0619(4) 1.2811(3) 0.126(5) Uiso 1 1 d D . . . .
H1A_7 H 0.5975 0.0748 1.2868 0.151 Uiso 1 1 calc R U . . .
H1B_7 H 0.6247 0.0854 1.2804 0.151 Uiso 1 1 calc R U . . .
C2_7 C 0.6312(3) 0.0321(4) 1.3227(4) 0.147(6) Uiso 1 1 d D . . . .
H2_7 H 0.6456 0.0158 1.3176 0.177 Uiso 1 1 calc R U . . .
C3_7 C 0.6447(4) 0.0527(6) 1.3725(5) 0.168(7) Uiso 1 1 d D . . . .
H3A_7 H 0.6500 0.0824 1.3705 0.252 Uiso 1 1 calc R U . . .
H3B_7 H 0.6623 0.0368 1.3958 0.252 Uiso 1 1 calc R U . . .
H3C_7 H 0.6306 0.0523 1.3836 0.252 Uiso 1 1 calc R U . . .
C4_7 C 0.6087(4) 0.0039(6) 1.3241(7) 0.166(7) Uiso 1 1 d D . . . .
H4A_7 H 0.6151 -0.0032 1.3582 0.248 Uiso 1 1 calc R U . . .
H4B_7 H 0.6063 -0.0225 1.3058 0.248 Uiso 1 1 calc R U . . .
H4C_7 H 0.5900 0.0191 1.3093 0.248 Uiso 1 1 calc R U . . .
O1_8 O 0.61396(19) 0.3623(3) 0.8621(3) 0.102(3) Uiso 1 1 d D . . . .
C1_8 C 0.6178(3) 0.4044(3) 0.8800(4) 0.095(4) Uiso 1 1 d D . . . .
H1A_8 H 0.6303 0.4041 0.9161 0.114 Uiso 1 1 calc R U . . .
H1B_8 H 0.5986 0.4167 0.8713 0.114 Uiso 1 1 calc R U . . .
C2_8 C 0.6318(3) 0.4317(3) 0.8587(5) 0.141(6) Uiso 1 1 d D . . . .
H2_8 H 0.6185 0.4306 0.8224 0.170 Uiso 1 1 calc R U . . .
C3_8 C 0.6611(3) 0.4157(6) 0.8691(7) 0.177(7) Uiso 1 1 d D . . . .
H3A_8 H 0.6751 0.4164 0.9045 0.266 Uiso 1 1 calc R U . . .
H3B_8 H 0.6682 0.4339 0.8523 0.266 Uiso 1 1 calc R U . . .
H3C_8 H 0.6591 0.3862 0.8573 0.266 Uiso 1 1 calc R U . . .
C4_8 C 0.6346(4) 0.4784(4) 0.8728(5) 0.127(5) Uiso 1 1 d D . . . .
H4A_8 H 0.6153 0.4918 0.8559 0.191 Uiso 1 1 calc R U . . .
H4B_8 H 0.6473 0.4929 0.8633 0.191 Uiso 1 1 calc R U . . .
H4C_8 H 0.6432 0.4809 0.9083 0.191 Uiso 1 1 calc R U . . .
O1_9 O 0.59246(19) 0.0016(3) 0.9782(3) 0.100(3) Uiso 1 1 d D . . . .
C1_9 C 0.5838(3) -0.0205(3) 0.9343(3) 0.103(4) Uiso 1 1 d D . . . .
H1A_9 H 0.5969 -0.0131 0.9220 0.123 Uiso 1 1 calc R U . . .
H1B_9 H 0.5637 -0.0121 0.9092 0.123 Uiso 1 1 calc R U . . .
C2_9 C 0.5850(3) -0.0679(3) 0.9432(4) 0.107(4) Uiso 1 1 d D . . . .
H2_9 H 0.5730 -0.0742 0.9584 0.128 Uiso 1 1 calc R U . . .
C3_9 C 0.6162(3) -0.0802(6) 0.9794(5) 0.147(6) Uiso 1 1 d D . . . .
H3A_9 H 0.6287 -0.0712 0.9668 0.221 Uiso 1 1 calc R U . . .
H3B_9 H 0.6175 -0.1113 0.9841 0.221 Uiso 1 1 calc R U . . .
H3C_9 H 0.6226 -0.0660 1.0108 0.221 Uiso 1 1 calc R U . . .
C4_9 C 0.5715(3) -0.0913(4) 0.8949(4) 0.122(5) Uiso 1 1 d D . . . .
H4A_9 H 0.5548 -0.0749 0.8699 0.183 Uiso 1 1 calc R U . . .
H4B_9 H 0.5649 -0.1196 0.8983 0.183 Uiso 1 1 calc R U . . .
H4C_9 H 0.5861 -0.0944 0.8851 0.183 Uiso 1 1 calc R U . . .
O1_10 O 0.6461(3) 0.3596(4) 1.1284(4) 0.155(4) Uiso 1 1 d D . . . .
C1_10 C 0.6420(4) 0.3603(4) 1.1687(5) 0.166(7) Uiso 1 1 d D . . . .
H1A_10 H 0.6602 0.3515 1.1988 0.199 Uiso 1 1 calc R U . . .
H1B_10 H 0.6262 0.3404 1.1632 0.199 Uiso 1 1 calc R U . . .
C2_10 C 0.6341(3) 0.4054(5) 1.1737(5) 0.169(7) Uiso 1 1 d D . . . .
H2_10 H 0.6499 0.4248 1.1771 0.203 Uiso 1 1 calc R U . . .
C3_10 C 0.6340(5) 0.4066(9) 1.2210(4) 0.260(12) Uiso 1 1 d D . . . .
H3A_10 H 0.6222 0.3828 1.2217 0.390 Uiso 1 1 calc R U . . .
H3B_10 H 0.6256 0.4337 1.2234 0.390 Uiso 1 1 calc R U . . .
H3C_10 H 0.6541 0.4040 1.2487 0.390 Uiso 1 1 calc R U . . .
C4_10 C 0.6054(4) 0.4207(7) 1.1309(5) 0.214(9) Uiso 1 1 d D . . . .
H4A_10 H 0.6055 0.4167 1.1005 0.321 Uiso 1 1 calc R U . . .
H4B_10 H 0.6028 0.4511 1.1352 0.321 Uiso 1 1 calc R U . . .
H4C_10 H 0.5894 0.4042 1.1294 0.321 Uiso 1 1 calc R U . . .
 
 
_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
N1A O1A 1.26(2) . ?
N1A O2A 1.26(2) . ?
N1A C1A 1.407(18) . ?
N2A C8A 1.3146 . ?
N2A C9A 1.3638 . ?
C8A C7A 1.4139 . ?
C8A C10A 1.5102(11) . ?
C7A C6A 1.3869 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.306(13) . ?
C6A C5A 1.4234 . ?
C5A C4A 1.4101 . ?
C5A C9A 1.4201 . ?
C4A C3A 1.3698 . ?
C4A H4A 0.9500 . ?
C3A C2A 1.4111 . ?
C3A H3A 0.9500 . ?
C2A C1A 1.3793 . ?
C2A H2A 0.9500 . ?
C1A C9A 1.4363 . ?
N3A C10A 1.256(19) . ?
N3A C11A 1.382(16) . ?
N3A H3A1 0.8800 . ?
O3A C10A 1.27(2) . ?
N4A C18A 1.3147 . ?
N4A C19A 1.3648 . ?
C18A C17A 1.4138 . ?
C18A C20A 1.5100(11) . ?
C17A C16A 1.3877 . ?
C17A H17A 0.9500 . ?
C16A O1_2 1.350(15) . ?
C16A C15A 1.4233 . ?
C15A C14A 1.4093 . ?
C15A C19A 1.4195 . ?
C14A C13A 1.3696 . ?
C14A H14A 0.9500 . ?
C13A C12A 1.4111 . ?
C13A H13A 0.9500 . ?
C12A C11A 1.3792 . ?
C12A H12A 0.9500 . ?
C11A C19A 1.4359 . ?
O4A C20A 1.250(16) . ?
N5A C20A 1.36(2) . ?
N5A C21A 1.453(16) . ?
N5A H5A 0.8800 . ?
O5A C30A 1.213(17) . ?
O6A C36A 1.188(18) . ?
N7A C31A 1.317(17) . ?
N7A C30A 1.35(2) . ?
N7A H7A1 0.8800 . ?
O7A C37A 1.244(14) . ?
O8A C38A 1.192(15) . ?
N9A C36A 1.28(2) . ?
N9A C35A 1.438(18) . ?
N9A H9A 0.8800 . ?
O9A C39A 1.216(13) . ?
O10A C40A 1.204(14) . ?
O11A C41A 1.169(14) . ?
N12A C37A 1.319(16) . ?
N12A C7B 1.379(13) . ?
N12A H12B 0.8800 . ?
O12A C42A 1.220(15) . ?
O13A C52A 1.229(12) . ?
O14A C62A 1.227(15) . ?
N15A C15B 1.358(12) . ?
N15A C38A 1.385(17) . ?
N15A H15A 0.8800 . ?
O15A N35A 1.304(17) . ?
O16A N35A 1.137(15) . ?
N19A N20A 1.334(13) . ?
N19A C26B 1.350(14) . ?
N20A C29B 1.364(14) . ?
N21A C39A 1.327(15) . ?
N21A C30B 1.405(12) . ?
N21A H21A 0.8800 . ?
N24A C38B 1.402(12) . ?
N24A C40A 1.407(15) . ?
N24A H24A 0.8800 . ?
N27A C41A 1.339(16) . ?
N27A C46B 1.377(13) . ?
N27A H27A 0.8800 . ?
N6A C28A 1.3144 . ?
N6A C29A 1.3639 . ?
C28A C27A 1.4144 . ?
C28A C30A 1.49(2) . ?
C27A C26A 1.3869 . ?
C27A H27B 0.9500 . ?
C26A O1_3 1.364(14) . ?
C26A C25A 1.4223 . ?
C25A C24A 1.4093 . ?
C25A C29A 1.4205 . ?
C24A C23A 1.3695 . ?
C24A H24B 0.9500 . ?
C23A C22A 1.4120 . ?
C23A H23A 0.9500 . ?
C22A C21A 1.3793 . ?
C22A H22A 0.9500 . ?
C21A C29A 1.4364 . ?
N29A C42A 1.342(16) . ?
N29A C50B 1.399(12) . ?
N29A H29A 0.8800 . ?
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 H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
N31A C50A 1.370(11) . ?
N31A C52A 1.371(15) . ?
N31A H31A 0.8800 . ?
N33A C62A 1.338(18) . ?
N33A C60A 1.433(13) . ?
N33A H33B 0.8800 . ?
N35A C70A 1.457(17) . ?
C36A C1B 1.5099(11) . ?
C37A C9B 1.5101(11) . ?
C38A C17B 1.438(14) . ?
C39A C29B 1.5101(11) . ?
C40A C36B 1.483(14) . ?
C41A C44B 1.478(14) . ?
C42A C43A 1.466(15) . ?
N30A C43A 1.3150 . ?
N30A C51A 1.3652 . ?
C43A C44A 1.4141 . ?
C44A C45A 1.3883 . ?
C44A H44A 0.9500 . ?
C45A O1_8 1.362(10) . ?
C45A C46A 1.4226 . ?
C46A C47A 1.4092 . ?
C46A C51A 1.4204 . ?
C47A C48A 1.3694 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.4128 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.3786 . ?
C49A H49A 0.9500 . ?
C50A C51A 1.4359 . ?
C52A C53A 1.484(14) . ?
N32A C53A 1.3143 . ?
N32A C61A 1.3635 . ?
C53A C54A 1.4136 . ?
C54A C55A 1.3871 . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.381(10) . ?
C55A C56A 1.4231 . ?
C56A C57A 1.4096 . ?
C56A C61A 1.4208 . ?
C57A C58A 1.3699 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.4116 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3789 . ?
C59A H59A 0.9500 . ?
C60A C61A 1.4367 . ?
C62A C63A 1.489(18) . ?
N34A C63A 1.3143 . ?
N34A C71A 1.3642 . ?
C63A C64A 1.4145 . ?
C64A C65A 1.3866 . ?
C64A H64A 0.9500 . ?
C65A O1_10 1.397(14) . ?
C65A C66A 1.4220 . ?
C66A C67A 1.4107 . ?
C66A C71A 1.4204 . ?
C67A C68A 1.3691 . ?
C67A H67A 0.9500 . ?
C68A C69A 1.4128 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3786 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.4361 . ?
N10A C1B 1.3272 . ?
N10A C8B 1.3615 . ?
N11A C7B 1.3319 . ?
N11A C8B 1.3496 . ?
C1B C2B 1.3928 . ?
C2B C3B 1.3766 . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.40(2) . ?
C3B C4B 1.4139 . ?
C4B C8B 1.4145 . ?
C4B C5B 1.4349 . ?
C5B C6B 1.3611 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.4369 . ?
C6B H6B 0.9500 . ?
N13A C9B 1.3273 . ?
N13A C16B 1.3624 . ?
N14A C15B 1.3326 . ?
N14A C16B 1.3493 . ?
C9B C10B 1.3921 . ?
C10B C11B 1.3762 . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.375(12) . ?
C11B C12B 1.4131 . ?
C12B C16B 1.4150 . ?
C12B C13B 1.4348 . ?
C13B C14B 1.3614 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.4368 . ?
C14B H14B 0.9500 . ?
N16A N17A 1.3900 . ?
N16A C20B 1.3900 . ?
N17A 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 1.376(9) . ?
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 1.470(13) . ?
C26B C27B 1.387(16) . ?
C27B C28B 1.418(16) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.317(15) . ?
C28B H28B 0.9500 . ?
N22A C30B 1.3273 . ?
N22A C37B 1.3619 . ?
N23A C36B 1.3317 . ?
N23A C37B 1.3505 . ?
C30B C31B 1.3920 . ?
C31B C32B 1.3763 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.4131 . ?
C32B H32B 0.9500 . ?
C33B C37B 1.4142 . ?
C33B C34B 1.4360 . ?
C34B O1_6 1.335(13) . ?
C34B C35B 1.3607 . ?
C35B C36B 1.4376 . ?
C35B H35B 0.9500 . ?
N25A C38B 1.3269 . ?
N25A C45B 1.3620 . ?
N26A C44B 1.3317 . ?
N26A C45B 1.3501 . ?
C38B C39B 1.3925 . ?
C39B C40B 1.3759 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.4129 . ?
C40B H40B 0.9500 . ?
C41B C45B 1.4151 . ?
C41B C42B 1.4361 . ?
C42B C43B 1.3611 . ?
C42B O1_7 1.376(10) . ?
C43B C44B 1.4364 . ?
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 . ?
C3R Cl7 1.723(14) . ?
C3R Cl9 1.731(15) . ?
C3R Cl8 1.785(15) . ?
C3R H3R 1.0000 . ?
C2R Cl6 1.758(13) . ?
C2R Cl5 1.765(13) . ?
C2R Cl4 1.767(14) . ?
C2R H2R 1.0000 . ?
C6R Cl16 1.69(2) . ?
C6R Cl18 1.7499(12) . ?
C6R Cl17 1.75(2) . ?
C6R H6R 1.0000 . ?
C1_1 O1_1 1.4070(11) . ?
C1_1 C2_1 1.5030(11) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C4_1 1.5099(11) . ?
C2_1 C3_1 1.5099(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 1.4070(11) . ?
C1_2 C2_2 1.5030(11) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.5100(12) . ?
C2_2 C4_2 1.5101(11) . ?
C2_2 H2_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9802 . ?
C3_2 H3C_2 0.9799 . ?
C4_2 H4A_2 0.9798 . ?
C4_2 H4B_2 0.9802 . ?
C4_2 H4C_2 0.9802 . ?
O1_3 C1_3 1.4072(11) . ?
C1_3 C2_3 1.5030(11) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.5100(11) . ?
C2_3 C4_3 1.5100(12) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3A_3 0.9799 . ?
C3_3 H3B_3 0.9801 . ?
C3_3 H3C_3 0.9797 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
O1_4 C1_4 1.4073(11) . ?
C1_4 C2_4 1.5029(12) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C4_4 1.5100(12) . ?
C2_4 C3_4 1.5101(11) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
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 1.4075(11) . ?
C1_5 C2_5 1.5030(11) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.5100(11) . ?
C2_5 C4_5 1.5100(11) . ?
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 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
O1_6 C1_6 1.4072(11) . ?
C1_6 C2_6 1.5030(11) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.5101(11) . ?
C2_6 C4_6 1.5102(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 0.9796 . ?
C4_6 H4B_6 0.9804 . ?
C4_6 H4C_6 0.9805 . ?
O1_7 C1_7 1.4073(11) . ?
C1_7 C2_7 1.5031(11) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C4_7 1.5097(11) . ?
C2_7 C3_7 1.5100(11) . ?
C2_7 H2_7 1.0000 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
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(11) . ?
C1_8 C2_8 1.5029(11) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 C4_8 1.5100(11) . ?
C2_8 C3_8 1.5101(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 1.5031(11) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C4_9 1.5100(11) . ?
C2_9 C3_9 1.5101(12) . ?
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(11) . ?
C1_10 C2_10 1.5030(11) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C4_10 1.5098(12) . ?
C2_10 C3_10 1.5098(11) . ?
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 . ?
 
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
O1A N1A O2A 115.0(19) . . ?
O1A N1A C1A 121(2) . . ?
O2A N1A C1A 123.6(19) . . ?
C8A N2A C9A 117.2 . . ?
N2A C8A C7A 125.1 . . ?
N2A C8A C10A 115.1(12) . . ?
C7A C8A C10A 119.7(12) . . ?
C6A C7A C8A 117.6 . . ?
C6A C7A H7A 121.2 . . ?
C8A C7A H7A 121.2 . . ?
O1_1 C6A C7A 124.5(8) . . ?
O1_1 C6A C5A 115.6(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 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C3A C2A 121.4 . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C1A C2A C3A 120.3 . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A H2A 119.9 . . ?
C2A C1A N1A 115.2(10) . . ?
C2A C1A C9A 119.3 . . ?
N1A C1A C9A 125.4(10) . . ?
N2A C9A C5A 123.3 . . ?
N2A C9A C1A 117.3 . . ?
C5A C9A C1A 119.3 . . ?
C10A N3A C11A 133.9(13) . . ?
C10A N3A H3A1 113.1 . . ?
C11A N3A H3A1 113.1 . . ?
C18A N4A C19A 117.2 . . ?
N4A C18A C17A 125.2 . . ?
N4A C18A C20A 117.9(10) . . ?
C17A C18A C20A 116.8(10) . . ?
C16A C17A C18A 117.6 . . ?
C16A C17A H17A 121.2 . . ?
C18A C17A H17A 121.2 . . ?
O1_2 C16A C17A 121.4(8) . . ?
O1_2 C16A C15A 118.4(8) . . ?
C17A C16A C15A 119.7 . . ?
C14A C15A C19A 119.6 . . ?
C14A C15A C16A 123.6 . . ?
C19A C15A C16A 116.8 . . ?
C13A C14A C15A 119.9 . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A H14A 120.1 . . ?
C14A C13A C12A 121.5 . . ?
C14A C13A H13A 119.3 . . ?
C12A C13A H13A 119.3 . . ?
C11A C12A C13A 120.2 . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C12A C11A N3A 122.1(8) . . ?
C12A C11A C19A 119.3 . . ?
N3A C11A C19A 118.1(8) . . ?
N4A C19A C15A 123.4 . . ?
N4A C19A C11A 117.3 . . ?
C15A C19A C11A 119.3 . . ?
C20A N5A C21A 125.7(12) . . ?
C20A N5A H5A 117.1 . . ?
C21A N5A H5A 117.1 . . ?
C31A N7A C30A 127.4(14) . . ?
C31A N7A H7A1 116.3 . . ?
C30A N7A H7A1 116.3 . . ?
C36A N9A C35A 127.3(11) . . ?
C36A N9A H9A 116.4 . . ?
C35A N9A H9A 116.4 . . ?
N3A C10A O3A 122.5(12) . . ?
N3A C10A C8A 120.2(18) . . ?
O3A C10A C8A 116.5(17) . . ?
C37A N12A C7B 128.2(10) . . ?
C37A N12A H12B 115.9 . . ?
C7B N12A H12B 115.9 . . ?
C15B N15A C38A 129.5(11) . . ?
C15B N15A H15A 115.3 . . ?
C38A N15A H15A 115.3 . . ?
N20A N19A C26B 119.0(11) . . ?
O4A C20A N5A 128.7(11) . . ?
O4A C20A C18A 122.6(14) . . ?
N5A C20A C18A 108.5(13) . . ?
N19A N20A C29B 118.6(9) . . ?
C39A N21A C30B 130.6(10) . . ?
C39A N21A H21A 114.7 . . ?
C30B N21A H21A 114.7 . . ?
C38B N24A C40A 129.2(9) . . ?
C38B N24A H24A 115.4 . . ?
C40A N24A H24A 115.4 . . ?
C41A N27A C46B 122.9(11) . . ?
C41A N27A H27A 118.6 . . ?
C46B N27A H27A 118.6 . . ?
C28A N6A C29A 117.1 . . ?
N6A C28A C27A 125.2 . . ?
N6A C28A C30A 117.8(11) . . ?
C27A C28A C30A 117.0(11) . . ?
C26A C27A C28A 117.5 . . ?
C26A C27A H27B 121.2 . . ?
C28A C27A H27B 121.2 . . ?
O1_3 C26A C27A 123.5(7) . . ?
O1_3 C26A C25A 116.8(7) . . ?
C27A C26A C25A 119.7 . . ?
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 C29A 119.3 . . ?
C22A C21A N5A 126.7(7) . . ?
C29A C21A N5A 114.0(7) . . ?
N6A C29A C25A 123.4 . . ?
N6A C29A C21A 117.3 . . ?
C25A C29A C21A 119.3 . . ?
C42A N29A C50B 128.0(11) . . ?
C42A N29A H29A 116.0 . . ?
C50B N29A H29A 116.0 . . ?
O5A C30A N7A 128.1(19) . . ?
O5A C30A C28A 120(2) . . ?
N7A C30A C28A 111.5(15) . . ?
C31A N8A C35A 120.0 . . ?
N7A C31A C32A 127.3(12) . . ?
N7A C31A N8A 112.6(12) . . ?
C32A C31A N8A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A N8A 120.0 . . ?
C34A C35A N9A 124.9(12) . . ?
N8A C35A N9A 115.1(12) . . ?
C50A N31A C52A 131.1(10) . . ?
C50A N31A H31A 114.4 . . ?
C52A N31A H31A 114.4 . . ?
C62A N33A C60A 126.0(12) . . ?
C62A N33A H33B 117.0 . . ?
C60A N33A H33B 117.0 . . ?
O16A N35A O15A 115.6(18) . . ?
O16A N35A C70A 124.1(17) . . ?
O15A N35A C70A 119.1(15) . . ?
O6A C36A N9A 121.9(11) . . ?
O6A C36A C1B 125.9(17) . . ?
N9A C36A C1B 111.7(15) . . ?
O7A C37A N12A 125.9(9) . . ?
O7A C37A C9B 119.5(11) . . ?
N12A C37A C9B 114.6(11) . . ?
O8A C38A N15A 124.9(12) . . ?
O8A C38A C17B 119.4(15) . . ?
N15A C38A C17B 115.6(13) . . ?
O9A C39A N21A 127.5(10) . . ?
O9A C39A C29B 116.7(12) . . ?
N21A C39A C29B 115.6(13) . . ?
O10A C40A N24A 122.0(12) . . ?
O10A C40A C36B 124.2(12) . . ?
N24A C40A C36B 113.8(12) . . ?
O11A C41A N27A 129.6(13) . . ?
O11A C41A C44B 120.8(14) . . ?
N27A C41A C44B 109.6(12) . . ?
O12A C42A N29A 121.3(13) . . ?
O12A C42A C43A 124.5(14) . . ?
N29A C42A C43A 114.1(14) . . ?
C43A N30A C51A 117.2 . . ?
N30A C43A C44A 125.1 . . ?
N30A C43A C42A 119.4(9) . . ?
C44A C43A C42A 115.4(9) . . ?
C45A C44A C43A 117.6 . . ?
C45A C44A H44A 121.2 . . ?
C43A C44A H44A 121.2 . . ?
O1_8 C45A C44A 125.9(5) . . ?
O1_8 C45A C46A 114.5(5) . . ?
C44A C45A C46A 119.6 . . ?
C47A C46A C51A 119.5 . . ?
C47A C46A C45A 123.6 . . ?
C51A C46A C45A 116.9 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C49A 121.3 . . ?
C47A C48A H48A 119.3 . . ?
C49A C48A H48A 119.3 . . ?
C50A C49A C48A 120.3 . . ?
C50A C49A H49A 119.9 . . ?
C48A C49A H49A 119.9 . . ?
N31A C50A C49A 120.5(6) . . ?
N31A C50A C51A 120.2(6) . . ?
C49A C50A C51A 119.3 . . ?
N30A C51A C46A 123.3 . . ?
N30A C51A C50A 117.3 . . ?
C46A C51A C50A 119.4 . . ?
O13A C52A N31A 121.5(12) . . ?
O13A C52A C53A 122.0(13) . . ?
N31A C52A C53A 116.4(11) . . ?
C53A N32A C61A 117.2 . . ?
N32A C53A C54A 125.2 . . ?
N32A C53A C52A 117.9(8) . . ?
C54A C53A C52A 116.6(8) . . ?
C55A C54A C53A 117.6 . . ?
C55A C54A H54A 121.2 . . ?
C53A C54A H54A 121.2 . . ?
O1_9 C55A C54A 123.4(6) . . ?
O1_9 C55A C56A 116.5(6) . . ?
C54A C55A C56A 119.6 . . ?
C57A C56A C61A 119.5 . . ?
C57A C56A C55A 123.6 . . ?
C61A C56A C55A 116.8 . . ?
C58A C57A C56A 119.9 . . ?
C58A C57A H57A 120.1 . . ?
C56A C57A H57A 120.1 . . ?
C57A C58A C59A 121.4 . . ?
C57A C58A H58A 119.3 . . ?
C59A C58A H58A 119.3 . . ?
C60A C59A C58A 120.3 . . ?
C60A C59A H59A 119.9 . . ?
C58A C59A H59A 119.9 . . ?
C59A C60A N33A 125.7(7) . . ?
C59A C60A C61A 119.2 . . ?
N33A C60A C61A 114.6(7) . . ?
N32A C61A C56A 123.3 . . ?
N32A C61A C60A 117.4 . . ?
C56A C61A C60A 119.3 . . ?
O14A C62A N33A 129.0(17) . . ?
O14A C62A C63A 119.1(16) . . ?
N33A C62A C63A 111.2(13) . . ?
C63A N34A C71A 117.2 . . ?
N34A C63A C64A 125.2 . . ?
N34A C63A C62A 116.3(10) . . ?
C64A C63A C62A 118.6(10) . . ?
C65A C64A C63A 117.6 . . ?
C65A C64A H64A 121.2 . . ?
C63A C64A H64A 121.2 . . ?
C64A C65A O1_10 128.3(8) . . ?
C64A C65A C66A 119.6 . . ?
O1_10 C65A C66A 111.3(8) . . ?
C67A C66A C71A 119.5 . . ?
C67A C66A C65A 123.6 . . ?
C71A C66A C65A 116.9 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C68A C69A 121.4 . . ?
C67A C68A H68A 119.3 . . ?
C69A C68A H68A 119.3 . . ?
C70A C69A C68A 120.2 . . ?
C70A C69A H69A 119.9 . . ?
C68A C69A H69A 119.9 . . ?
C69A C70A C71A 119.3 . . ?
C69A C70A N35A 114.0(9) . . ?
C71A C70A N35A 126.5(9) . . ?
N34A C71A C66A 123.3 . . ?
N34A C71A C70A 117.3 . . ?
C66A C71A C70A 119.3 . . ?
C1B N10A C8B 117.3 . . ?
C7B N11A C8B 118.2 . . ?
N10A C1B C2B 125.4 . . ?
N10A C1B C36A 121.3(10) . . ?
C2B C1B C36A 113.2(10) . . ?
C3B C2B C1B 117.9 . . ?
C3B C2B H2B 121.1 . . ?
C1B C2B H2B 121.1 . . ?
C2B C3B O1_4 128.2(7) . . ?
C2B C3B C4B 118.9 . . ?
O1_4 C3B C4B 111.6(7) . . ?
C3B C4B C8B 118.8 . . ?
C3B C4B C5B 124.8 . . ?
C8B C4B C5B 116.5 . . ?
C6B C5B C4B 119.2 . . ?
C6B C5B H5B 120.4 . . ?
C4B C5B H5B 120.4 . . ?
C5B C6B C7B 119.7 . . ?
C5B C6B H6B 120.1 . . ?
C7B C6B H6B 120.1 . . ?
N11A C7B N12A 114.7(7) . . ?
N11A C7B C6B 122.1 . . ?
N12A C7B C6B 123.3(7) . . ?
N11A C8B N10A 114.2 . . ?
N11A C8B C4B 124.3 . . ?
N10A C8B C4B 121.5 . . ?
C9B N13A C16B 117.3 . . ?
C15B N14A C16B 118.1 . . ?
N13A C9B C10B 125.4 . . ?
N13A C9B C37A 115.5(8) . . ?
C10B C9B C37A 118.8(8) . . ?
C11B C10B C9B 118.0 . . ?
C11B C10B H10B 121.0 . . ?
C9B C10B H10B 121.0 . . ?
O1_5 C11B C10B 125.9(6) . . ?
O1_5 C11B C12B 113.6(6) . . ?
C10B C11B C12B 118.9 . . ?
C11B C12B C16B 118.7 . . ?
C11B C12B C13B 124.8 . . ?
C16B C12B C13B 116.4 . . ?
C14B C13B C12B 119.3 . . ?
C14B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
C13B C14B C15B 119.6 . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
N14A C15B N15A 114.6(7) . . ?
N14A C15B C14B 122.2 . . ?
N15A C15B C14B 122.9(8) . . ?
N14A C16B N13A 114.1 . . ?
N14A C16B C12B 124.3 . . ?
N13A C16B C12B 121.6 . . ?
N17A N16A C20B 120.0 . . ?
C17B N17A N16A 120.0 . . ?
C18B C17B N17A 120.0 . . ?
C18B C17B C38A 127.8(10) . . ?
N17A C17B C38A 112.2(10) . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C21B C20B C19B 126.6(7) . . ?
C21B C20B N16A 113.4(7) . . ?
C19B C20B N16A 120.0 . . ?
C21B N18A C25B 120.0 . . ?
C20B C21B N18A 114.6(8) . . ?
C20B C21B C22B 125.4(8) . . ?
N18A C21B C22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24C 120.0 . . ?
C23B C24B H24C 120.0 . . ?
C24B C25B N18A 120.0 . . ?
C24B C25B C26B 123.6(9) . . ?
N18A C25B C26B 116.4(9) . . ?
N19A C26B C27B 124.8(11) . . ?
N19A C26B C25B 112.4(13) . . ?
C27B C26B C25B 122.7(11) . . ?
C26B C27B C28B 113.6(12) . . ?
C26B C27B H27C 123.2 . . ?
C28B C27B H27C 123.2 . . ?
C29B C28B C27B 120.2(12) . . ?
C29B C28B H28B 119.9 . . ?
C27B C28B H28B 119.9 . . ?
C28B C29B N20A 123.7(10) . . ?
C28B C29B C39A 125.5(13) . . ?
N20A C29B C39A 110.6(11) . . ?
C30B N22A C37B 117.3 . . ?
C36B N23A C37B 118.1 . . ?
N22A C30B C31B 125.4 . . ?
N22A C30B N21A 114.9(7) . . ?
C31B C30B N21A 119.7(7) . . ?
C32B C31B C30B 118.0 . . ?
C32B C31B H31B 121.0 . . ?
C30B C31B H31B 121.0 . . ?
C31B C32B C33B 118.8 . . ?
C31B C32B H32B 120.6 . . ?
C33B C32B H32B 120.6 . . ?
C32B C33B C37B 118.8 . . ?
C32B C33B C34B 124.8 . . ?
C37B C33B C34B 116.4 . . ?
O1_6 C34B C35B 127.0(6) . . ?
O1_6 C34B C33B 113.3(6) . . ?
C35B C34B C33B 119.3 . . ?
C34B C35B C36B 119.7 . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
N23A C36B C35B 122.2 . . ?
N23A C36B C40A 122.2(7) . . ?
C35B C36B C40A 115.1(7) . . ?
N23A C37B N22A 114.1 . . ?
N23A C37B C33B 124.3 . . ?
N22A C37B C33B 121.6 . . ?
C38B N25A C45B 117.3 . . ?
C44B N26A C45B 118.1 . . ?
N25A C38B C39B 125.4 . . ?
N25A C38B N24A 114.0(6) . . ?
C39B C38B N24A 120.5(6) . . ?
C40B C39B C38B 117.9 . . ?
C40B C39B H39B 121.0 . . ?
C38B C39B H39B 121.0 . . ?
C39B C40B C41B 118.9 . . ?
C39B C40B H40B 120.6 . . ?
C41B C40B H40B 120.6 . . ?
C40B C41B C45B 118.8 . . ?
C40B C41B C42B 124.8 . . ?
C45B C41B C42B 116.4 . . ?
C43B C42B O1_7 126.2(5) . . ?
C43B C42B C41B 119.3 . . ?
O1_7 C42B C41B 114.1(5) . . ?
C42B C43B C44B 119.7 . . ?
C42B C43B H43B 120.2 . . ?
C44B C43B H43B 120.2 . . ?
N26A C44B C43B 122.2 . . ?
N26A C44B C41A 120.3(8) . . ?
C43B C44B C41A 117.4(8) . . ?
N26A C45B N25A 114.2 . . ?
N26A C45B C41B 124.3 . . ?
N25A C45B C41B 121.5 . . ?
C46B N28A C50B 120.0 . . ?
N27A C46B C47B 127.0(9) . . ?
N27A C46B N28A 113.0(9) . . ?
C47B C46B N28A 120.0 . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C49B C50B N28A 120.0 . . ?
C49B C50B N29A 127.7(9) . . ?
N28A C50B N29A 112.2(9) . . ?
Cl7 C3R Cl9 111.6(9) . . ?
Cl7 C3R Cl8 111.2(8) . . ?
Cl9 C3R Cl8 110.9(8) . . ?
Cl7 C3R H3R 107.6 . . ?
Cl9 C3R H3R 107.6 . . ?
Cl8 C3R H3R 107.6 . . ?
Cl6 C2R Cl5 112.6(8) . . ?
Cl6 C2R Cl4 109.4(7) . . ?
Cl5 C2R Cl4 108.3(6) . . ?
Cl6 C2R H2R 108.8 . . ?
Cl5 C2R H2R 108.8 . . ?
Cl4 C2R H2R 108.8 . . ?
Cl16 C6R Cl18 111.0(12) . . ?
Cl16 C6R Cl17 120.0(13) . . ?
Cl18 C6R Cl17 108.9(12) . . ?
Cl16 C6R H6R 105.2 . . ?
Cl18 C6R H6R 105.2 . . ?
Cl17 C6R H6R 105.2 . . ?
O1_1 C1_1 C2_1 110.0(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_1 118.1(11) . . ?
C1_1 C2_1 C4_1 113.5(13) . . ?
C1_1 C2_1 C3_1 117.6(16) . . ?
C4_1 C2_1 C3_1 99.6(15) . . ?
C1_1 C2_1 H2_1 108.5 . . ?
C4_1 C2_1 H2_1 108.5 . . ?
C3_1 C2_1 H2_1 108.5 . . ?
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 . . ?
C16A O1_2 C1_2 121.6(14) . . ?
O1_2 C1_2 C2_2 110.9(17) . . ?
O1_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
O1_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 108.1 . . ?
C1_2 C2_2 C3_2 100.8(18) . . ?
C1_2 C2_2 C4_2 99.2(18) . . ?
C3_2 C2_2 C4_2 124(2) . . ?
C1_2 C2_2 H2_2 110.5 . . ?
C3_2 C2_2 H2_2 110.5 . . ?
C4_2 C2_2 H2_2 110.5 . . ?
C2_2 C3_2 H3A_2 108.0 . . ?
C2_2 C3_2 H3B_2 108.4 . . ?
H3A_2 C3_2 H3B_2 109.4 . . ?
C2_2 C3_2 H3C_2 112.0 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 116.4 . . ?
C2_2 C4_2 H4B_2 106.8 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 104.9 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C26A O1_3 C1_3 121.1(11) . . ?
O1_3 C1_3 C2_3 108.8(13) . . ?
O1_3 C1_3 H1A_3 109.9 . . ?
C2_3 C1_3 H1A_3 109.9 . . ?
O1_3 C1_3 H1B_3 109.9 . . ?
C2_3 C1_3 H1B_3 109.9 . . ?
H1A_3 C1_3 H1B_3 108.3 . . ?
C1_3 C2_3 C3_3 108.2(16) . . ?
C1_3 C2_3 C4_3 112.0(17) . . ?
C3_3 C2_3 C4_3 106.3(18) . . ?
C1_3 C2_3 H2_3 110.1 . . ?
C3_3 C2_3 H2_3 110.1 . . ?
C4_3 C2_3 H2_3 110.1 . . ?
C2_3 C3_3 H3A_3 107.8 . . ?
C2_3 C3_3 H3B_3 113.7 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 106.8 . . ?
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_4 119.3(14) . . ?
O1_4 C1_4 C2_4 111.6(14) . . ?
O1_4 C1_4 H1A_4 109.3 . . ?
C2_4 C1_4 H1A_4 109.3 . . ?
O1_4 C1_4 H1B_4 109.3 . . ?
C2_4 C1_4 H1B_4 109.3 . . ?
H1A_4 C1_4 H1B_4 108.0 . . ?
C1_4 C2_4 C4_4 115.6(18) . . ?
C1_4 C2_4 C3_4 112.14(11) . . ?
C4_4 C2_4 C3_4 111.74(11) . . ?
C1_4 C2_4 H2_4 105.5 . . ?
C4_4 C2_4 H2_4 105.5 . . ?
C3_4 C2_4 H2_4 105.5 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_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_5 117.6(9) . . ?
O1_5 C1_5 C2_5 108.5(9) . . ?
O1_5 C1_5 H1A_5 110.0 . . ?
C2_5 C1_5 H1A_5 110.0 . . ?
O1_5 C1_5 H1B_5 110.0 . . ?
C2_5 C1_5 H1B_5 110.0 . . ?
H1A_5 C1_5 H1B_5 108.4 . . ?
C1_5 C2_5 C3_5 109.7(15) . . ?
C1_5 C2_5 C4_5 109.1(10) . . ?
C3_5 C2_5 C4_5 110.7(14) . . ?
C1_5 C2_5 H2_5 109.1 . . ?
C3_5 C2_5 H2_5 109.1 . . ?
C4_5 C2_5 H2_5 109.1 . . ?
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_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C34B O1_6 C1_6 115.8(12) . . ?
O1_6 C1_6 C2_6 118.0(12) . . ?
O1_6 C1_6 H1A_6 107.8 . . ?
C2_6 C1_6 H1A_6 107.8 . . ?
O1_6 C1_6 H1B_6 107.8 . . ?
C2_6 C1_6 H1B_6 107.8 . . ?
H1A_6 C1_6 H1B_6 107.1 . . ?
C1_6 C2_6 C3_6 112.2(12) . . ?
C1_6 C2_6 C4_6 104.8(12) . . ?
C3_6 C2_6 C4_6 111.73(11) . . ?
C1_6 C2_6 H2_6 109.3 . . ?
C3_6 C2_6 H2_6 109.3 . . ?
C4_6 C2_6 H2_6 109.3 . . ?
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_6 109.2 . . ?
C2_6 C4_6 H4B_6 112.2 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 107.0 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.4 . . ?
C42B O1_7 C1_7 117.8(8) . . ?
O1_7 C1_7 C2_7 112.0(10) . . ?
O1_7 C1_7 H1A_7 109.2 . . ?
C2_7 C1_7 H1A_7 109.2 . . ?
O1_7 C1_7 H1B_7 109.2 . . ?
C2_7 C1_7 H1B_7 109.2 . . ?
H1A_7 C1_7 H1B_7 107.9 . . ?
C1_7 C2_7 C4_7 101.9(13) . . ?
C1_7 C2_7 C3_7 113.7(11) . . ?
C4_7 C2_7 C3_7 100.0(13) . . ?
C1_7 C2_7 H2_7 113.3 . . ?
C4_7 C2_7 H2_7 113.3 . . ?
C3_7 C2_7 H2_7 113.3 . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
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_8 115.7(7) . . ?
O1_8 C1_8 C2_8 110.7(9) . . ?
O1_8 C1_8 H1A_8 109.5 . . ?
C2_8 C1_8 H1A_8 109.5 . . ?
O1_8 C1_8 H1B_8 109.5 . . ?
C2_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 108.1 . . ?
C1_8 C2_8 C4_8 114.4(10) . . ?
C1_8 C2_8 C3_8 114.2(12) . . ?
C4_8 C2_8 C3_8 108.8(13) . . ?
C1_8 C2_8 H2_8 106.3 . . ?
C4_8 C2_8 H2_8 106.3 . . ?
C3_8 C2_8 H2_8 106.3 . . ?
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_9 119.9(8) . . ?
O1_9 C1_9 C2_9 109.6(8) . . ?
O1_9 C1_9 H1A_9 109.8 . . ?
C2_9 C1_9 H1A_9 109.8 . . ?
O1_9 C1_9 H1B_9 109.8 . . ?
C2_9 C1_9 H1B_9 109.8 . . ?
H1A_9 C1_9 H1B_9 108.2 . . ?
C1_9 C2_9 C4_9 109.3(9) . . ?
C1_9 C2_9 C3_9 108.5(11) . . ?
C4_9 C2_9 C3_9 114.5(11) . . ?
C1_9 C2_9 H2_9 108.1 . . ?
C4_9 C2_9 H2_9 108.1 . . ?
C3_9 C2_9 H2_9 108.1 . . ?
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_10 116.6(11) . . ?
O1_10 C1_10 C2_10 107.1(12) . . ?
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 C4_10 114.3(15) . . ?
C1_10 C2_10 C3_10 105.9(15) . . ?
C4_10 C2_10 C3_10 111.77(11) . . ?
C1_10 C2_10 H2_10 108.2 . . ?
C4_10 C2_10 H2_10 108.2 . . ?
C3_10 C2_10 H2_10 108.2 . . ?
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 . . ?
 
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
C9A N2A C8A C7A -2.7 . . . . ?
C9A N2A C8A C10A 173.2(9) . . . . ?
N2A C8A C7A C6A 2.9 . . . . ?
C10A C8A C7A C6A -172.9(10) . . . . ?
C8A C7A C6A O1_1 175.0(9) . . . . ?
C8A C7A C6A C5A 1.2 . . . . ?
O1_1 C6A C5A C4A 2.3(8) . . . . ?
C7A C6A C5A C4A 176.6 . . . . ?
O1_1 C6A C5A C9A -179.3(8) . . . . ?
C7A C6A C5A C9A -5.0 . . . . ?
C9A C5A C4A C3A -0.6 . . . . ?
C6A C5A C4A C3A 177.8 . . . . ?
C5A C4A C3A C2A -3.0 . . . . ?
C4A C3A C2A C1A 1.9 . . . . ?
C3A C2A C1A N1A 179.7(11) . . . . ?
C3A C2A C1A C9A 2.8 . . . . ?
O1A N1A C1A C2A 44(2) . . . . ?
O2A N1A C1A C2A -145.4(18) . . . . ?
O1A N1A C1A C9A -138.9(19) . . . . ?
O2A N1A C1A C9A 31(2) . . . . ?
C8A N2A C9A C5A -1.6 . . . . ?
C8A N2A C9A C1A 177.1 . . . . ?
C4A C5A C9A N2A -176.2 . . . . ?
C6A C5A C9A N2A 5.3 . . . . ?
C4A C5A C9A C1A 5.2 . . . . ?
C6A C5A C9A C1A -173.3 . . . . ?
C2A C1A C9A N2A 175.0 . . . . ?
N1A C1A C9A N2A -1.6(12) . . . . ?
C2A C1A C9A C5A -6.3 . . . . ?
N1A C1A C9A C5A 177.1(12) . . . . ?
C19A N4A C18A C17A -2.6 . . . . ?
C19A N4A C18A C20A -178.7(10) . . . . ?
N4A C18A C17A C16A 2.8 . . . . ?
C20A C18A C17A C16A 179.0(10) . . . . ?
C18A C17A C16A O1_2 172.7(10) . . . . ?
C18A C17A C16A C15A 1.2 . . . . ?
O1_2 C16A C15A C14A 4.9(10) . . . . ?
C17A C16A C15A C14A 176.6 . . . . ?
O1_2 C16A C15A C19A -176.7(10) . . . . ?
C17A C16A C15A C19A -5.0 . . . . ?
C19A C15A C14A C13A -0.6 . . . . ?
C16A C15A C14A C13A 177.8 . . . . ?
C15A C14A C13A C12A -3.0 . . . . ?
C14A C13A C12A C11A 1.9 . . . . ?
C13A C12A C11A N3A 174.2(9) . . . . ?
C13A C12A C11A C19A 2.8 . . . . ?
C10A N3A C11A C12A -8(2) . . . . ?
C10A N3A C11A C19A 163.1(16) . . . . ?
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 3.2(9) . . . . ?
C12A C11A C19A C15A -6.2 . . . . ?
N3A C11A C19A C15A -178.0(9) . . . . ?
C11A N3A C10A O3A -6(3) . . . . ?
C11A N3A C10A C8A -176.4(12) . . . . ?
N2A C8A C10A N3A -16(2) . . . . ?
C7A C8A C10A N3A 160.7(13) . . . . ?
N2A C8A C10A O3A 173.7(13) . . . . ?
C7A C8A C10A O3A -10(2) . . . . ?
C21A N5A C20A O4A 11(3) . . . . ?
C21A N5A C20A C18A -174.1(12) . . . . ?
N4A C18A C20A O4A 158.4(14) . . . . ?
C17A C18A C20A O4A -18(2) . . . . ?
N4A C18A C20A N5A -16.9(16) . . . . ?
C17A C18A C20A N5A 166.6(10) . . . . ?
C26B N19A N20A C29B -2.3(15) . . . . ?
C29A N6A C28A C27A -2.7 . . . . ?
C29A N6A C28A C30A 174.9(8) . . . . ?
N6A C28A C27A C26A 2.9 . . . . ?
C30A C28A C27A C26A -174.7(8) . . . . ?
C28A C27A C26A O1_3 -176.5(10) . . . . ?
C28A C27A C26A C25A 1.2 . . . . ?
O1_3 C26A C25A C24A -5.5(9) . . . . ?
C27A C26A C25A C24A 176.7 . . . . ?
O1_3 C26A C25A C29A 172.9(9) . . . . ?
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 C29A 2.9 . . . . ?
C23A C22A C21A N5A -178.6(10) . . . . ?
C20A N5A C21A C22A -16(2) . . . . ?
C20A N5A C21A C29A 162.4(13) . . . . ?
C28A N6A C29A C25A -1.6 . . . . ?
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 -173.2 . . . . ?
C22A C21A C29A N6A 175.0 . . . . ?
N5A C21A C29A N6A -3.8(9) . . . . ?
C22A C21A C29A C25A -6.3 . . . . ?
N5A C21A C29A C25A 174.9(9) . . . . ?
C31A N7A C30A O5A -3(3) . . . . ?
C31A N7A C30A C28A -178.2(12) . . . . ?
N6A C28A C30A O5A 177.1(10) . . . . ?
C27A C28A C30A O5A -5.1(16) . . . . ?
N6A C28A C30A N7A -7.3(14) . . . . ?
C27A C28A C30A N7A 170.4(9) . . . . ?
C30A N7A C31A C32A -8(2) . . . . ?
C30A N7A C31A N8A 174.7(12) . . . . ?
C35A N8A C31A N7A 177.1(11) . . . . ?
C35A N8A C31A C32A 0.0 . . . . ?
N7A C31A C32A C33A -176.6(13) . . . . ?
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 -178.9(11) . . . . ?
C31A N8A C35A C34A 0.0 . . . . ?
C31A N8A C35A N9A 179.0(10) . . . . ?
C36A N9A C35A C34A -26(2) . . . . ?
C36A N9A C35A N8A 155.4(16) . . . . ?
C35A N9A C36A O6A 0(3) . . . . ?
C35A N9A C36A C1B 172.6(12) . . . . ?
C7B N12A C37A O7A -3(3) . . . . ?
C7B N12A C37A C9B 174.1(13) . . . . ?
C15B N15A C38A O8A -8(2) . . . . ?
C15B N15A C38A C17B 174.3(11) . . . . ?
C30B N21A C39A O9A 9(2) . . . . ?
C30B N21A C39A C29B -166.6(10) . . . . ?
C38B N24A C40A O10A -2.7(19) . . . . ?
C38B N24A C40A C36B 178.3(8) . . . . ?
C46B N27A C41A O11A 1(2) . . . . ?
C46B N27A C41A C44B -177.2(9) . . . . ?
C50B N29A C42A O12A -4(2) . . . . ?
C50B N29A C42A C43A 179.5(10) . . . . ?
C51A N30A C43A C44A -2.6 . . . . ?
C51A N30A C43A C42A 178.2(7) . . . . ?
O12A C42A C43A N30A -176.8(10) . . . . ?
N29A C42A C43A N30A 0.1(13) . . . . ?
O12A C42A C43A C44A 3.9(15) . . . . ?
N29A C42A C43A C44A -179.2(8) . . . . ?
N30A C43A C44A C45A 2.8 . . . . ?
C42A C43A C44A C45A -178.0(7) . . . . ?
C43A C44A C45A O1_8 -178.7(7) . . . . ?
C43A C44A C45A C46A 1.3 . . . . ?
O1_8 C45A C46A C47A -3.4(6) . . . . ?
C44A C45A C46A C47A 176.6 . . . . ?
O1_8 C45A C46A C51A 174.9(6) . . . . ?
C44A C45A C46A C51A -5.1 . . . . ?
C51A C46A C47A C48A -0.6 . . . . ?
C45A C46A C47A C48A 177.7 . . . . ?
C46A C47A C48A C49A -2.9 . . . . ?
C47A C48A C49A C50A 1.8 . . . . ?
C52A N31A C50A C49A -2.8(12) . . . . ?
C52A N31A C50A C51A 174.1(8) . . . . ?
C48A C49A C50A N31A 179.8(6) . . . . ?
C48A C49A C50A C51A 2.9 . . . . ?
C43A N30A C51A C46A -1.7 . . . . ?
C43A N30A C51A C50A 177.1 . . . . ?
C47A C46A C51A N30A -176.1 . . . . ?
C45A C46A C51A N30A 5.5 . . . . ?
C47A C46A C51A C50A 5.1 . . . . ?
C45A C46A C51A C50A -173.3 . . . . ?
N31A C50A C51A N30A -2.0(6) . . . . ?
C49A C50A C51A N30A 174.9 . . . . ?
N31A C50A C51A C46A 176.8(6) . . . . ?
C49A C50A C51A C46A -6.3 . . . . ?
C50A N31A C52A O13A -12.1(17) . . . . ?
C50A N31A C52A C53A 170.8(8) . . . . ?
C61A N32A C53A C54A -2.6 . . . . ?
C61A N32A C53A C52A -175.8(7) . . . . ?
O13A C52A C53A N32A 163.0(8) . . . . ?
N31A C52A C53A N32A -20.0(11) . . . . ?
O13A C52A C53A C54A -10.8(12) . . . . ?
N31A C52A C53A C54A 166.2(7) . . . . ?
N32A C53A C54A C55A 2.8 . . . . ?
C52A C53A C54A C55A 176.1(6) . . . . ?
C53A C54A C55A O1_9 173.1(7) . . . . ?
C53A C54A C55A C56A 1.2 . . . . ?
O1_9 C55A C56A C57A 4.3(7) . . . . ?
C54A C55A C56A C57A 176.7 . . . . ?
O1_9 C55A C56A C61A -177.4(7) . . . . ?
C54A C55A C56A C61A -5.0 . . . . ?
C61A C56A C57A C58A -0.6 . . . . ?
C55A C56A C57A C58A 177.7 . . . . ?
C56A C57A C58A C59A -3.0 . . . . ?
C57A C58A C59A C60A 1.8 . . . . ?
C58A C59A C60A N33A 175.2(8) . . . . ?
C58A C59A C60A C61A 2.8 . . . . ?
C62A N33A C60A C59A -10.5(15) . . . . ?
C62A N33A C60A C61A 162.2(10) . . . . ?
C53A N32A C61A C56A -1.7 . . . . ?
C53A N32A C61A C60A 177.0 . . . . ?
C57A C56A C61A N32A -176.1 . . . . ?
C55A C56A C61A N32A 5.4 . . . . ?
C57A C56A C61A C60A 5.1 . . . . ?
C55A C56A C61A C60A -173.3 . . . . ?
C59A C60A C61A N32A 174.9 . . . . ?
N33A C60A C61A N32A 1.8(7) . . . . ?
C59A C60A C61A C56A -6.3 . . . . ?
N33A C60A C61A C56A -179.4(7) . . . . ?
C60A N33A C62A O14A -9(2) . . . . ?
C60A N33A C62A C63A -179.2(9) . . . . ?
C71A N34A C63A C64A -2.7 . . . . ?
C71A N34A C63A C62A 176.2(8) . . . . ?
O14A C62A C63A N34A 171.7(10) . . . . ?
N33A C62A C63A N34A -16.7(13) . . . . ?
O14A C62A C63A C64A -9.4(15) . . . . ?
N33A C62A C63A C64A 162.2(8) . . . . ?
N34A C63A C64A C65A 2.9 . . . . ?
C62A C63A C64A C65A -175.9(8) . . . . ?
C63A C64A C65A O1_10 170.4(9) . . . . ?
C63A C64A C65A C66A 1.2 . . . . ?
C64A C65A C66A C67A 176.7 . . . . ?
O1_10 C65A C66A C67A 5.8(8) . . . . ?
C64A C65A C66A C71A -5.0 . . . . ?
O1_10 C65A C66A C71A -175.9(8) . . . . ?
C71A C66A C67A C68A -0.6 . . . . ?
C65A C66A C67A C68A 177.7 . . . . ?
C66A C67A C68A C69A -3.0 . . . . ?
C67A C68A C69A C70A 1.8 . . . . ?
C68A C69A C70A C71A 2.8 . . . . ?
C68A C69A C70A N35A 178.0(8) . . . . ?
O16A N35A C70A C69A 20.5(19) . . . . ?
O15A N35A C70A C69A -146.2(12) . . . . ?
O16A N35A C70A C71A -164.8(13) . . . . ?
O15A N35A C70A C71A 28.5(17) . . . . ?
C63A N34A C71A C66A -1.6 . . . . ?
C63A N34A C71A C70A 177.1 . . . . ?
C67A C66A C71A N34A -176.2 . . . . ?
C65A C66A C71A N34A 5.4 . . . . ?
C67A C66A C71A C70A 5.2 . . . . ?
C65A C66A C71A C70A -173.3 . . . . ?
C69A C70A C71A N34A 175.0 . . . . ?
N35A C70A C71A N34A 0.5(9) . . . . ?
C69A C70A C71A C66A -6.3 . . . . ?
N35A C70A C71A C66A 179.2(9) . . . . ?
C8B N10A C1B C2B 2.9 . . . . ?
C8B N10A C1B C36A 179.0(10) . . . . ?
O6A C36A C1B N10A 167.2(15) . . . . ?
N9A C36A C1B N10A -4.8(19) . . . . ?
O6A C36A C1B C2B -16(2) . . . . ?
N9A C36A C1B C2B 171.7(12) . . . . ?
N10A C1B C2B C3B -1.8 . . . . ?
C36A C1B C2B C3B -178.1(10) . . . . ?
C1B C2B C3B O1_4 -167.8(13) . . . . ?
C1B C2B C3B C4B -2.1 . . . . ?
C2B C3B C4B C8B 4.5 . . . . ?
O1_4 C3B C4B C8B 172.5(11) . . . . ?
C2B C3B C4B C5B -175.2 . . . . ?
O1_4 C3B C4B C5B -7.2(11) . . . . ?
C3B C4B C5B C6B -177.9 . . . . ?
C8B C4B C5B C6B 2.4 . . . . ?
C4B C5B C6B C7B -0.9 . . . . ?
C8B N11A C7B N12A 179.3(9) . . . . ?
C8B N11A C7B C6B -0.6 . . . . ?
C37A N12A C7B N11A 165.0(13) . . . . ?
C37A N12A C7B C6B -15(2) . . . . ?
C5B C6B C7B N11A -0.1 . . . . ?
C5B C6B C7B N12A 180.0(10) . . . . ?
C7B N11A C8B N10A -177.2 . . . . ?
C7B N11A C8B C4B 2.4 . . . . ?
C1B N10A C8B N11A 179.4 . . . . ?
C1B N10A C8B C4B -0.2 . . . . ?
C3B C4B C8B N11A 177.0 . . . . ?
C5B C4B C8B N11A -3.2 . . . . ?
C3B C4B C8B N10A -3.5 . . . . ?
C5B C4B C8B N10A 176.3 . . . . ?
C16B N13A C9B C10B 2.8 . . . . ?
C16B N13A C9B C37A 176.6(8) . . . . ?
O7A C37A C9B N13A 176.1(10) . . . . ?
N12A C37A C9B N13A -1.6(15) . . . . ?
O7A C37A C9B C10B -9.7(16) . . . . ?
N12A C37A C9B C10B 172.6(10) . . . . ?
N13A C9B C10B C11B -1.7 . . . . ?
C37A C9B C10B C11B -175.2(9) . . . . ?
C9B C10B C11B O1_5 -166.6(9) . . . . ?
C9B C10B C11B C12B -2.2 . . . . ?
O1_5 C11B C12B C16B 170.9(8) . . . . ?
C10B C11B C12B C16B 4.6 . . . . ?
O1_5 C11B C12B C13B -8.9(8) . . . . ?
C10B C11B C12B C13B -175.2 . . . . ?
C11B C12B C13B C14B -177.8 . . . . ?
C16B C12B C13B C14B 2.4 . . . . ?
C12B C13B C14B C15B -0.9 . . . . ?
C16B N14A C15B N15A 173.1(8) . . . . ?
C16B N14A C15B C14B -0.6 . . . . ?
C38A N15A C15B N14A 178.5(12) . . . . ?
C38A N15A C15B C14B -7.8(17) . . . . ?
C13B C14B C15B N14A 0.0 . . . . ?
C13B C14B C15B N15A -173.3(8) . . . . ?
C15B N14A C16B N13A -177.1 . . . . ?
C15B N14A C16B C12B 2.3 . . . . ?
C9B N13A C16B N14A 179.4 . . . . ?
C9B N13A C16B C12B -0.1 . . . . ?
C11B C12B C16B N14A 177.0 . . . . ?
C13B C12B C16B N14A -3.2 . . . . ?
C11B C12B C16B N13A -3.5 . . . . ?
C13B C12B C16B N13A 176.2 . . . . ?
C20B N16A N17A C17B 0.0 . . . . ?
N16A N17A C17B C18B 0.0 . . . . ?
N16A N17A C17B C38A 178.9(9) . . . . ?
O8A C38A C17B C18B -16.5(18) . . . . ?
N15A C38A C17B C18B 161.1(9) . . . . ?
O8A C38A C17B N17A 164.7(12) . . . . ?
N15A C38A C17B N17A -17.7(14) . . . . ?
N17A C17B C18B C19B 0.0 . . . . ?
C38A C17B C18B C19B -178.7(11) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C21B -179.3(9) . . . . ?
C18B C19B C20B N16A 0.0 . . . . ?
N17A N16A C20B C21B 179.4(8) . . . . ?
N17A N16A C20B C19B 0.0 . . . . ?
C19B C20B C21B N18A -8.7(9) . . . . ?
N16A C20B C21B N18A 172.0(4) . . . . ?
C19B C20B C21B C22B 173.4(5) . . . . ?
N16A C20B C21B C22B -6.0(8) . . . . ?
C25B N18A C21B C20B -178.1(7) . . . . ?
C25B N18A C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 177.8(8) . . . . ?
N18A C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B N18A 0.0 . . . . ?
C23B C24B C25B C26B 179.5(8) . . . . ?
C21B N18A C25B C24B 0.0 . . . . ?
C21B N18A C25B C26B -179.5(7) . . . . ?
N20A N19A C26B C27B 1.5(16) . . . . ?
N20A N19A C26B C25B -179.7(8) . . . . ?
C24B C25B C26B N19A -3.5(11) . . . . ?
N18A C25B C26B N19A 176.0(7) . . . . ?
C24B C25B C26B C27B 175.2(8) . . . . ?
N18A C25B C26B C27B -5.3(13) . . . . ?
N19A C26B C27B C28B -0.4(17) . . . . ?
C25B C26B C27B C28B -179.0(9) . . . . ?
C26B C27B C28B C29B 0.1(16) . . . . ?
C27B C28B C29B N20A -1.1(18) . . . . ?
C27B C28B C29B C39A -175.0(11) . . . . ?
N19A N20A C29B C28B 2.2(17) . . . . ?
N19A N20A C29B C39A 177.0(9) . . . . ?
O9A C39A C29B C28B -17.7(18) . . . . ?
N21A C39A C29B C28B 158.3(12) . . . . ?
O9A C39A C29B N20A 167.7(11) . . . . ?
N21A C39A C29B N20A -16.4(15) . . . . ?
C37B N22A C30B C31B 2.8 . . . . ?
C37B N22A C30B N21A -179.7(6) . . . . ?
C39A N21A C30B N22A 161.5(10) . . . . ?
C39A N21A C30B C31B -20.8(14) . . . . ?
N22A C30B C31B C32B -1.7 . . . . ?
N21A C30B C31B C32B -179.1(6) . . . . ?
C30B C31B C32B C33B -2.1 . . . . ?
C31B C32B C33B C37B 4.6 . . . . ?
C31B C32B C33B C34B -175.2 . . . . ?
C32B C33B C34B O1_6 -4.9(8) . . . . ?
C37B C33B C34B O1_6 175.3(8) . . . . ?
C32B C33B C34B C35B -177.9 . . . . ?
C37B C33B C34B C35B 2.3 . . . . ?
O1_6 C34B C35B C36B -172.7(9) . . . . ?
C33B C34B C35B C36B -0.8 . . . . ?
C37B N23A C36B C35B -0.5 . . . . ?
C37B N23A C36B C40A 171.3(7) . . . . ?
C34B C35B C36B N23A -0.1 . . . . ?
C34B C35B C36B C40A -172.5(7) . . . . ?
O10A C40A C36B N23A -168.6(10) . . . . ?
N24A C40A C36B N23A 10.4(12) . . . . ?
O10A C40A C36B C35B 3.8(15) . . . . ?
N24A C40A C36B C35B -177.2(7) . . . . ?
C36B N23A C37B N22A -177.2 . . . . ?
C36B N23A C37B C33B 2.3 . . . . ?
C30B N22A C37B N23A 179.4 . . . . ?
C30B N22A C37B C33B -0.1 . . . . ?
C32B C33B C37B N23A 177.0 . . . . ?
C34B C33B C37B N23A -3.2 . . . . ?
C32B C33B C37B N22A -3.6 . . . . ?
C34B C33B C37B N22A 176.2 . . . . ?
C45B N25A C38B C39B 2.8 . . . . ?
C45B N25A C38B N24A 178.9(6) . . . . ?
C40A N24A C38B N25A 175.0(9) . . . . ?
C40A N24A C38B C39B -8.6(13) . . . . ?
N25A C38B C39B C40B -1.7 . . . . ?
N24A C38B C39B C40B -177.6(6) . . . . ?
C38B C39B C40B C41B -2.1 . . . . ?
C39B C40B C41B C45B 4.5 . . . . ?
C39B C40B C41B C42B -175.2 . . . . ?
C40B C41B C42B C43B -177.9 . . . . ?
C45B C41B C42B C43B 2.4 . . . . ?
C40B C41B C42B O1_7 -4.3(7) . . . . ?
C45B C41B C42B O1_7 175.9(7) . . . . ?
O1_7 C42B C43B C44B -173.6(8) . . . . ?
C41B C42B C43B C44B -0.9 . . . . ?
C45B N26A C44B C43B -0.8 . . . . ?
C45B N26A C44B C41A 176.6(8) . . . . ?
C42B C43B C44B N26A 0.0 . . . . ?
C42B C43B C44B C41A -177.4(8) . . . . ?
O11A C41A C44B N26A 161.3(11) . . . . ?
N27A C41A C44B N26A -20.3(13) . . . . ?
O11A C41A C44B C43B -21.2(16) . . . . ?
N27A C41A C44B C43B 157.2(8) . . . . ?
C44B N26A C45B N25A -177.1 . . . . ?
C44B N26A C45B C41B 2.5 . . . . ?
C38B N25A C45B N26A 179.5 . . . . ?
C38B N25A C45B C41B -0.1 . . . . ?
C40B C41B C45B N26A 176.9 . . . . ?
C42B C41B C45B N26A -3.3 . . . . ?
C40B C41B C45B N25A -3.5 . . . . ?
C42B C41B C45B N25A 176.2 . . . . ?
C41A N27A C46B C47B -22.9(15) . . . . ?
C41A N27A C46B N28A 157.4(10) . . . . ?
C50B N28A C46B N27A 179.7(9) . . . . ?
C50B N28A C46B C47B 0.0 . . . . ?
N27A C46B C47B C48B -179.7(11) . . . . ?
N28A C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B N28A 0.0 . . . . ?
C48B C49B C50B N29A -177.6(10) . . . . ?
C46B N28A C50B C49B 0.0 . . . . ?
C46B N28A C50B N29A 177.9(9) . . . . ?
C42A N29A C50B C49B 1.6(16) . . . . ?
C42A N29A C50B N28A -176.2(10) . . . . ?
C7A C6A O1_1 C1_1 0.6(15) . . . . ?
C5A C6A O1_1 C1_1 174.5(9) . . . . ?
C2_1 C1_1 O1_1 C6A 178.6(11) . . . . ?
O1_1 C1_1 C2_1 C4_1 -176.0(14) . . . . ?
O1_1 C1_1 C2_1 C3_1 68.4(19) . . . . ?
C17A C16A O1_2 C1_2 4.0(18) . . . . ?
C15A C16A O1_2 C1_2 175.5(12) . . . . ?
C16A O1_2 C1_2 C2_2 -178.3(14) . . . . ?
O1_2 C1_2 C2_2 C3_2 -68(2) . . . . ?
O1_2 C1_2 C2_2 C4_2 164.9(19) . . . . ?
C27A C26A O1_3 C1_3 -2.0(16) . . . . ?
C25A C26A O1_3 C1_3 -179.8(10) . . . . ?
C26A O1_3 C1_3 C2_3 156.6(13) . . . . ?
O1_3 C1_3 C2_3 C3_3 64.1(19) . . . . ?
O1_3 C1_3 C2_3 C4_3 -53(2) . . . . ?
C2B C3B O1_4 C1_4 -6(2) . . . . ?
C4B C3B O1_4 C1_4 -172.4(13) . . . . ?
C3B O1_4 C1_4 C2_4 96(2) . . . . ?
O1_4 C1_4 C2_4 C4_4 45(2) . . . . ?
O1_4 C1_4 C2_4 C3_4 174.3(17) . . . . ?
C10B C11B O1_5 C1_5 -17.1(13) . . . . ?
C12B C11B O1_5 C1_5 177.8(8) . . . . ?
C11B O1_5 C1_5 C2_5 -173.1(10) . . . . ?
O1_5 C1_5 C2_5 C3_5 59.4(16) . . . . ?
O1_5 C1_5 C2_5 C4_5 -179.3(11) . . . . ?
C35B C34B O1_6 C1_6 -4.5(15) . . . . ?
C33B C34B O1_6 C1_6 -176.8(9) . . . . ?
C34B O1_6 C1_6 C2_6 -90.0(17) . . . . ?
O1_6 C1_6 C2_6 C3_6 -176.9(13) . . . . ?
O1_6 C1_6 C2_6 C4_6 -55.5(17) . . . . ?
C43B C42B O1_7 C1_7 -6.4(13) . . . . ?
C41B C42B O1_7 C1_7 -179.4(9) . . . . ?
C42B O1_7 C1_7 C2_7 -161.3(11) . . . . ?
O1_7 C1_7 C2_7 C4_7 -68.8(16) . . . . ?
O1_7 C1_7 C2_7 C3_7 -175.4(13) . . . . ?
C44A C45A O1_8 C1_8 7.6(11) . . . . ?
C46A C45A O1_8 C1_8 -172.4(7) . . . . ?
C45A O1_8 C1_8 C2_8 165.9(9) . . . . ?
O1_8 C1_8 C2_8 C4_8 175.4(11) . . . . ?
O1_8 C1_8 C2_8 C3_8 -58.3(16) . . . . ?
C54A C55A O1_9 C1_9 10.2(12) . . . . ?
C56A C55A O1_9 C1_9 -177.7(8) . . . . ?
C55A O1_9 C1_9 C2_9 161.1(10) . . . . ?
O1_9 C1_9 C2_9 C4_9 171.8(11) . . . . ?
O1_9 C1_9 C2_9 C3_9 -62.7(14) . . . . ?
C64A C65A O1_10 C1_10 14.3(15) . . . . ?
C66A C65A O1_10 C1_10 -175.9(11) . . . . ?
C65A O1_10 C1_10 C2_10 -174.8(11) . . . . ?
O1_10 C1_10 C2_10 C4_10 64.2(18) . . . . ?
O1_10 C1_10 C2_10 C3_10 -172.4(14) . . . . ?
 
_refine_diff_density_max    0.892
_refine_diff_density_min   -0.577
_refine_diff_density_rms    0.103





