####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_molec3-xylo
_audit_block_doi                 10.5517/ccdc.csd.cc207jzs
_database_code_depnum_ccdc_archive 'CCDC 1854295'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201808370 2018
_audit_update_record             
;
2018-07-06 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C547 H553 Cl6 N100 O118'
_chemical_formula_weight         10628.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3656 0.7105 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   20.7276(2)
_cell_length_b                   23.2518(2)
_cell_length_c                   62.5151(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30129.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    96490
_cell_measurement_theta_min      2.0370
_cell_measurement_theta_max      63.7340

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             11162
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.901
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89763
_exptl_absorpt_correction_T_max  1.00000
_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                   'rotating anode'
_diffrn_measurement_device_type  
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_detector                 PILT
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            215328
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         64.071
_diffrn_reflns_theta_full        64.071
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             49425
_reflns_number_gt                45319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.977

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1905P)²+9.9804P] 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_abs_structure_details 
;
 Flack x determined using 18645 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.199(17)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         49425
_refine_ls_number_parameters     3528
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2405
_refine_ls_wR_factor_gt          0.2336
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.810
_refine_ls_shift/su_mean         0.008

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
O1W O 0.03303(12) 0.92945(10) 0.85953(4) 0.0156(5) Uani 1 1 d G . . . .
H1WA H 0.048288 0.905140 0.850730 0.023 Uiso 1 1 d G U . . .
H1WB H 0.006776 0.949393 0.852188 0.023 Uiso 1 1 d G U . . .
C220 C 0.0912(3) 1.0220(3) 0.89547(10) 0.0565(14) Uani 1 1 d . . . . .
H220 H 0.068041 1.058170 0.897944 0.068 Uiso 1 1 calc R U . . .
O332 O 0.0638(5) 1.1676(4) 0.80954(16) 0.126(3) Uani 1 1 d G . . . .
H33A H 0.049378 1.155298 0.797666 0.188 Uiso 1 1 d G U . . .
H33B H 0.050831 1.143210 0.818673 0.188 Uiso 1 1 d G U . . .
C3 C 0.4920(14) 0.7268(12) 0.9039(4) 0.210(9) Uiso 1 1 d . . . . .
N1_1 N -0.1046(2) 0.8150(2) 0.99176(7) 0.0491(11) Uani 1 1 d . . . . .
C2_1 C -0.1558(3) 0.8396(3) 0.98297(9) 0.0474(12) Uani 1 1 d . . . . .
C3_1 C -0.2122(3) 0.8095(3) 0.97657(9) 0.0488(12) Uani 1 1 d . . . . .
H3_1 H -0.248025 0.828784 0.971211 0.059 Uiso 1 1 calc R U . . .
C4_1 C -0.2117(3) 0.7501(3) 0.97864(10) 0.0604(16) Uani 1 1 d . . . . .
C5_1 C -0.1586(3) 0.7221(3) 0.98739(10) 0.0561(14) Uani 1 1 d . . . . .
C6_1 C -0.1539(5) 0.6614(3) 0.99000(13) 0.077(2) Uani 1 1 d . . . . .
H6_1 H -0.188880 0.638823 0.985955 0.093 Uiso 1 1 calc R U . . .
C7_1 C -0.1018(5) 0.6352(4) 0.99797(15) 0.083(2) Uani 1 1 d . . . . .
H7_1 H -0.099930 0.595294 0.998728 0.100 Uiso 1 1 calc R U . . .
C8_1 C -0.0520(5) 0.6673(4) 1.00486(13) 0.079(2) Uani 1 1 d . . . . .
H8_1 H -0.015496 0.649199 1.010286 0.094 Uiso 1 1 calc R U . . .
C9_1 C -0.0539(3) 0.7276(3) 1.00406(10) 0.0613(16) Uani 1 1 d . . . . .
C10_1 C -0.1059(3) 0.7570(3) 0.99483(9) 0.0543(14) Uani 1 1 d . . . . .
N1_2 N 0.0323(2) 0.94614(19) 0.97852(7) 0.0435(9) Uani 1 1 d . . . . .
C2_2 C 0.0958(3) 0.9563(2) 0.97914(8) 0.0458(12) Uani 1 1 d . . . . .
C3_2 C 0.1236(3) 1.0097(3) 0.98231(9) 0.0498(12) Uani 1 1 d . . . . .
H3_2 H 0.167972 1.013470 0.984027 0.060 Uiso 1 1 calc R U . . .
C4_2 C 0.0840(3) 1.0566(2) 0.98284(9) 0.0486(12) Uani 1 1 d . . . . .
C5_2 C 0.0160(3) 1.0498(2) 0.98066(8) 0.0450(11) Uani 1 1 d . . . . .
C6_2 C -0.0278(3) 1.0961(3) 0.98044(9) 0.0514(13) Uani 1 1 d . . . . .
H6_2 H -0.012687 1.133673 0.981412 0.062 Uiso 1 1 calc R U . . .
C7_2 C -0.0924(3) 1.0858(3) 0.97879(10) 0.0526(13) Uani 1 1 d . . . . .
H7_2 H -0.120943 1.116593 0.977842 0.063 Uiso 1 1 calc R U . . .
C8_2 C -0.1166(3) 1.0288(3) 0.97851(10) 0.0522(13) Uani 1 1 d . . . . .
H8_2 H -0.160905 1.022523 0.978106 0.063 Uiso 1 1 calc R U . . .
C9_2 C -0.0750(3) 0.9829(2) 0.97884(8) 0.0452(12) Uani 1 1 d . . . . .
C10_2 C -0.0072(3) 0.9927(2) 0.97907(8) 0.0439(11) Uani 1 1 d . . . . .
N1_3 N 0.0217(2) 0.7829(2) 0.95414(7) 0.0465(10) Uani 1 1 d . . . . .
C2_3 C -0.0222(3) 0.7465(2) 0.94765(8) 0.0485(13) Uani 1 1 d . . . . .
C3_3 C -0.0167(4) 0.6856(3) 0.94794(9) 0.0569(15) Uani 1 1 d . . . . .
H3_3 H -0.050312 0.661672 0.943675 0.068 Uiso 1 1 calc R U . . .
C4_3 C 0.0419(4) 0.6639(3) 0.95497(9) 0.0577(15) Uani 1 1 d . . . . .
C5_3 C 0.0918(4) 0.7004(2) 0.96197(9) 0.0554(15) Uani 1 1 d . . . . .
C6_3 C 0.0796(3) 0.7610(2) 0.96149(8) 0.0497(13) Uani 1 1 d . . . . .
C7_3 C 0.1266(3) 0.7990(2) 0.96952(9) 0.0527(13) Uani 1 1 d . . . . .
C8_3 C 0.1856(3) 0.7787(3) 0.97628(9) 0.0546(14) Uani 1 1 d . . . . .
H8_3 H 0.216999 0.804119 0.981154 0.066 Uiso 1 1 calc R U . . .
C9_3 C 0.1979(4) 0.7198(3) 0.97575(9) 0.0647(17) Uani 1 1 d . . . . .
H9_3 H 0.238085 0.706390 0.980053 0.078 Uiso 1 1 calc R U . . .
C10_3 C 0.1518(4) 0.6809(3) 0.96900(10) 0.0620(17) Uani 1 1 d . . . . .
H10_3 H 0.160784 0.641743 0.969151 0.074 Uiso 1 1 calc R U . . .
N1_4 N -0.1045(2) 0.9225(2) 0.92830(7) 0.0476(10) Uani 1 1 d . . . . .
C2_4 C -0.1264(3) 0.8682(2) 0.92963(8) 0.0475(12) Uani 1 1 d . . . . .
C3_4 C -0.1899(3) 0.8534(3) 0.92507(9) 0.0491(12) Uani 1 1 d . . . . .
H3_4 H -0.204033 0.815523 0.925855 0.059 Uiso 1 1 calc R U . . .
C4_4 C -0.2317(3) 0.8981(3) 0.91922(9) 0.0524(13) Uani 1 1 d . . . . .
H4_4 H -0.274591 0.889627 0.916186 0.063 Uiso 1 1 calc R U . . .
C5_4 C -0.2112(3) 0.9540(3) 0.91786(9) 0.0514(13) Uani 1 1 d . . . . .
H5_4 H -0.238958 0.983683 0.914018 0.062 Uiso 1 1 calc R U . . .
C6_4 C -0.1458(3) 0.9640(2) 0.92261(8) 0.0437(11) Uani 1 1 d . . . . .
N1_5 N -0.0361(2) 1.10538(18) 0.92547(7) 0.0422(9) Uani 1 1 d . . . . .
C2_5 C -0.0972(3) 1.1194(2) 0.92354(8) 0.0442(11) Uani 1 1 d . . . . .
C3_5 C -0.1220(3) 1.1751(2) 0.92587(9) 0.0466(12) Uani 1 1 d . . . . .
H3_5 H -0.165776 1.182247 0.923995 0.056 Uiso 1 1 calc R U . . .
C4_5 C -0.0803(3) 1.2188(2) 0.93099(9) 0.0472(12) Uani 1 1 d . . . . .
C5_5 C -0.0134(3) 1.2055(2) 0.93377(9) 0.0459(12) Uani 1 1 d . . . . .
C6_5 C 0.0063(3) 1.1479(2) 0.93029(8) 0.0426(11) Uani 1 1 d . . . . .
N7_5 N 0.0681(2) 1.13042(19) 0.93214(7) 0.0445(10) Uani 1 1 d . . . . .
C8_5 C 0.1118(3) 1.1697(2) 0.93716(9) 0.0476(12) Uani 1 1 d . . . . .
C9_5 C 0.0973(3) 1.2292(2) 0.94094(9) 0.0519(13) Uani 1 1 d . . . . .
H9_5 H 0.129494 1.255364 0.944484 0.062 Uiso 1 1 calc R U . . .
C10_5 C 0.0350(3) 1.2457(2) 0.93917(9) 0.0474(12) Uani 1 1 d . . . . .
H10_5 H 0.023969 1.283981 0.941531 0.057 Uiso 1 1 calc R U . . .
N1_6 N 0.2682(2) 1.0744(2) 0.94545(8) 0.0473(10) Uani 1 1 d . . . . .
C2_6 C 0.2839(3) 1.1277(3) 0.94916(9) 0.0504(13) Uani 1 1 d . . . . .
C3_6 C 0.3439(3) 1.1487(3) 0.95635(10) 0.0520(13) Uani 1 1 d . . . . .
H3_6 H 0.350701 1.187665 0.958939 0.062 Uiso 1 1 calc R U . . .
C4_6 C 0.3912(3) 1.1092(3) 0.95930(10) 0.0547(14) Uani 1 1 d . . . . .
C5_6 C 0.3792(3) 1.0497(3) 0.95564(10) 0.0548(14) Uani 1 1 d . . . . .
C6_6 C 0.3173(3) 1.0350(3) 0.94851(9) 0.0504(13) Uani 1 1 d . . . . .
N7_6 N 0.2992(2) 0.9797(2) 0.94483(8) 0.0464(10) Uani 1 1 d . . . . .
C8_6 C 0.3432(3) 0.9393(3) 0.94700(9) 0.0498(12) Uani 1 1 d . . . . .
C9_6 C 0.4070(3) 0.9501(3) 0.95441(11) 0.0600(15) Uani 1 1 d . . . . .
H9_6 H 0.436182 0.920285 0.956540 0.072 Uiso 1 1 calc R U . . .
C10_6 C 0.4237(3) 1.0055(3) 0.95824(10) 0.0534(14) Uani 1 1 d . . . . .
H10_6 H 0.465459 1.014034 0.962656 0.064 Uiso 1 1 calc R U . . .
N1_7 N 0.2575(2) 0.78822(19) 0.92910(7) 0.0441(10) Uani 1 1 d . . . . .
C2_7 C 0.3145(3) 0.7802(3) 0.93773(10) 0.0556(14) Uani 1 1 d . . . . .
C3_7 C 0.3447(3) 0.7274(3) 0.94195(11) 0.0576(15) Uani 1 1 d . . . . .
H3_7 H 0.384773 0.725641 0.948579 0.069 Uiso 1 1 calc R U . . .
C4_7 C 0.3123(4) 0.6782(3) 0.93583(10) 0.0611(16) Uani 1 1 d . . . . .
C5_7 C 0.2506(3) 0.6832(2) 0.92596(9) 0.0511(13) Uani 1 1 d . . . . .
C6_7 C 0.2255(3) 0.7387(2) 0.92358(8) 0.0467(12) Uani 1 1 d . . . . .
N7_7 N 0.1644(3) 0.74544(18) 0.91507(7) 0.0471(10) Uani 1 1 d . . . . .
C8_7 C 0.1288(3) 0.6976(2) 0.90939(8) 0.0418(11) Uani 1 1 d . . . . .
C9_7 C 0.1555(3) 0.6417(2) 0.91139(9) 0.0494(13) Uani 1 1 d . . . . .
H9_7 H 0.132021 0.609802 0.906908 0.059 Uiso 1 1 calc R U . . .
C10_7 C 0.2144(3) 0.6347(3) 0.91970(10) 0.0554(14) Uani 1 1 d . . . . .
H10_7 H 0.231418 0.597972 0.921359 0.066 Uiso 1 1 calc R U . . .
O11_7 O 0.1381(2) 0.79587(15) 0.91293(6) 0.0459(8) Uani 1 1 d . . . . .
N1_8 N -0.0389(2) 0.75753(18) 0.88957(7) 0.0420(9) Uani 1 1 d . . . . .
C2_8 C -0.0415(3) 0.7012(2) 0.89126(9) 0.0474(12) Uani 1 1 d . . . . .
C3_8 C -0.0975(3) 0.6682(2) 0.88783(10) 0.0551(14) Uani 1 1 d . . . . .
H3_8 H -0.096633 0.628362 0.889194 0.066 Uiso 1 1 calc R U . . .
C4_8 C -0.1525(3) 0.6957(2) 0.88252(10) 0.0507(13) Uani 1 1 d . . . . .
C5_8 C -0.1523(3) 0.7568(2) 0.87951(8) 0.0443(11) Uani 1 1 d . . . . .
C6_8 C -0.0933(3) 0.7855(2) 0.88345(8) 0.0408(11) Uani 1 1 d . . . . .
C7_8 C -0.0896(2) 0.8446(2) 0.88057(8) 0.0390(10) Uani 1 1 d . . . . .
H7_8 H -0.050752 0.863042 0.883457 0.047 Uiso 1 1 calc R U . . .
C8_8 C -0.1411(2) 0.8768(2) 0.87360(8) 0.0387(10) Uani 1 1 d . . . . .
C9_8 C -0.2016(2) 0.8475(2) 0.87028(8) 0.0429(11) Uani 1 1 d . . . . .
C10_8 C -0.2066(3) 0.7897(2) 0.87303(9) 0.0454(11) Uani 1 1 d . . . . .
H10_8 H -0.245958 0.771514 0.870651 0.054 Uiso 1 1 calc R U . . .
N1_9 N -0.1186(2) 1.12972(18) 0.86997(7) 0.0397(9) Uani 1 1 d . . . . .
C2_9 C -0.1795(2) 1.1301(2) 0.86420(8) 0.0391(10) Uani 1 1 d . . . . .
C3_9 C -0.2175(2) 1.1799(2) 0.86119(9) 0.0429(11) Uani 1 1 d . . . . .
H3_9 H -0.260832 1.177262 0.857506 0.051 Uiso 1 1 calc R U . . .
C4_9 C -0.1882(2) 1.2325(2) 0.86389(8) 0.0418(11) Uani 1 1 d . . . . .
C5_9 C -0.1218(2) 1.2354(2) 0.86976(7) 0.0374(10) Uani 1 1 d . . . . .
C6_9 C -0.0886(2) 1.1816(2) 0.87249(8) 0.0370(10) Uani 1 1 d . . . . .
C7_9 C -0.0239(2) 1.1809(2) 0.87832(8) 0.0384(10) Uani 1 1 d . . . . .
H7_9 H -0.003068 1.145917 0.880287 0.046 Uiso 1 1 calc R U . . .
C8_9 C 0.0097(2) 1.2312(2) 0.88121(8) 0.0383(10) Uani 1 1 d . . . . .
C9_9 C -0.0217(2) 1.2848(2) 0.87846(8) 0.0375(10) Uani 1 1 d . . . . .
C10_9 C -0.0871(2) 1.2857(2) 0.87241(8) 0.0364(10) Uani 1 1 d . . . . .
H10_9 H -0.107433 1.320890 0.870151 0.044 Uiso 1 1 calc R U . . .
C11_9 C 0.0169(3) 1.3355(2) 0.88121(8) 0.0428(11) Uani 1 1 d . . . . .
C12_9 C 0.0785(3) 1.3312(2) 0.88750(9) 0.0475(12) Uani 1 1 d . . . . .
H12_9 H 0.102907 1.363844 0.890316 0.057 Uiso 1 1 calc R U . . .
N14_9 N 0.0738(2) 1.2264(2) 0.88664(7) 0.0428(9) Uani 1 1 d . . . . .
C13_9 C 0.1055(3) 1.2755(2) 0.88977(8) 0.0439(11) Uani 1 1 d . . . . .
N1_10 N 0.2822(2) 1.2177(3) 0.90001(9) 0.0596(13) Uani 1 1 d . . . . .
C2_10 C 0.2826(3) 1.2748(4) 0.90221(13) 0.0694(18) Uani 1 1 d . . . . .
C3_10 C 0.3340(4) 1.3089(4) 0.90725(18) 0.087(3) Uani 1 1 d . . . . .
H3_10 H 0.329737 1.348666 0.907942 0.104 Uiso 1 1 calc R U . . .
C5_10 C 0.3970(3) 1.2224(4) 0.90865(18) 0.088(3) Uani 1 1 d . . . . .
C6_10 C 0.3401(3) 1.1909(3) 0.90276(11) 0.0582(15) Uani 1 1 d . . . . .
C7_10 C 0.3415(3) 1.1317(4) 0.90087(11) 0.0648(18) Uani 1 1 d . . . . .
H7_10 H 0.303798 1.111984 0.897446 0.078 Uiso 1 1 calc R U . . .
C8_10 C 0.3990(3) 1.1008(4) 0.90404(12) 0.0685(18) Uani 1 1 d . . . . .
C9_10 C 0.4557(3) 1.1326(4) 0.91062(15) 0.076(2) Uani 1 1 d . . . . .
C10_10 C 0.4561(3) 1.1888(4) 0.91169(19) 0.093(3) Uani 1 1 d . . . . .
H10_10 H 0.494701 1.207765 0.914429 0.111 Uiso 1 1 calc R U . . .
C11_10 C 0.5117(3) 1.0986(4) 0.91412(18) 0.084(2) Uani 1 1 d . . . . .
C12_10 C 0.5121(3) 1.0401(4) 0.91151(15) 0.079(2) Uani 1 1 d . . . . .
H12_10 H 0.549318 1.018548 0.913722 0.094 Uiso 1 1 calc R U . . .
C13_10 C 0.4523(3) 1.0134(4) 0.90519(12) 0.0660(17) Uani 1 1 d . . . . .
N14_10 N 0.3975(3) 1.0427(3) 0.90191(9) 0.0604(13) Uani 1 1 d . . . . .
N1_11 N 0.3153(3) 0.8702(2) 0.88398(8) 0.0567(12) Uani 1 1 d . . . . .
C2_11 C 0.3743(3) 0.8727(3) 0.89122(10) 0.0603(15) Uani 1 1 d . . . . .
C3_11 C 0.4164(4) 0.8265(4) 0.89413(14) 0.0737(19) Uani 1 1 d . . . . .
H3_11 H 0.457651 0.832405 0.899587 0.088 Uiso 1 1 calc R U . . .
C4_11 C 0.3965(4) 0.7736(4) 0.88893(16) 0.087(3) Uani 1 1 d . . . . .
C5_11 C 0.3310(4) 0.7651(3) 0.88077(12) 0.0678(18) Uani 1 1 d . . . . .
C6_11 C 0.2924(3) 0.8157(3) 0.87832(10) 0.0575(15) Uani 1 1 d . . . . .
C7_11 C 0.2313(3) 0.8116(3) 0.87062(9) 0.0519(13) Uani 1 1 d . . . . .
H7_11 H 0.206421 0.844679 0.869246 0.062 Uiso 1 1 calc R U . . .
C8_11 C 0.2054(3) 0.7591(3) 0.86481(9) 0.0551(14) Uani 1 1 d . . . . .
C9_11 C 0.2429(4) 0.7078(3) 0.86733(10) 0.0591(16) Uani 1 1 d . . . . .
C10_11 C 0.3061(4) 0.7123(3) 0.87511(12) 0.0695(18) Uani 1 1 d . . . . .
H10_11 H 0.331368 0.679475 0.876460 0.083 Uiso 1 1 calc R U . . .
C11_11 C 0.2135(5) 0.6539(3) 0.86176(10) 0.072(2) Uani 1 1 d . . . . .
C12_11 C 0.1504(4) 0.6540(3) 0.85384(11) 0.0686(18) Uani 1 1 d . . . . .
H12_11 H 0.129867 0.619830 0.850251 0.082 Uiso 1 1 calc R U . . .
C13_11 C 0.1194(4) 0.7064(3) 0.85147(9) 0.0572(15) Uani 1 1 d . . . . .
N14_11 N 0.1424(3) 0.7569(2) 0.85682(7) 0.0529(11) Uani 1 1 d . . . . .
N1_12 N -0.1804(3) 0.9870(2) 0.81240(8) 0.0541(12) Uani 1 1 d . . . . .
C2_12 C -0.2368(3) 1.0096(3) 0.80694(10) 0.0563(14) Uani 1 1 d . . . . .
C3_12 C -0.2932(4) 0.9765(3) 0.80246(12) 0.0672(17) Uani 1 1 d . . . . .
H3_12 H -0.331847 0.994304 0.798879 0.081 Uiso 1 1 calc R U . . .
C4_12 C -0.2889(3) 0.9179(3) 0.80357(11) 0.0631(16) Uani 1 1 d . . . . .
C5_12 C -0.2296(4) 0.8917(3) 0.80917(10) 0.0611(16) Uani 1 1 d . . . . .
C6_12 C -0.1764(3) 0.9289(3) 0.81382(9) 0.0539(14) Uani 1 1 d . . . . .
C7_12 C -0.1177(3) 0.9052(3) 0.82052(9) 0.0543(14) Uani 1 1 d . . . . .
H7_12 H -0.083420 0.929543 0.823639 0.065 Uiso 1 1 calc R U . . .
C8_12 C -0.1094(4) 0.8461(3) 0.82263(9) 0.0563(15) Uani 1 1 d . . . . .
C9_12 C -0.1617(4) 0.8095(3) 0.81688(10) 0.0609(16) Uani 1 1 d . . . . .
C10_12 C -0.2204(4) 0.8318(3) 0.81043(11) 0.0648(17) Uani 1 1 d . . . . .
H10_12 H -0.253997 0.806993 0.806904 0.078 Uiso 1 1 calc R U . . .
N1_13 N -0.0341(2) 1.2405(2) 0.82188(7) 0.0525(11) Uani 1 1 d . . . . .
C2_13 C -0.0191(3) 1.2958(3) 0.82455(9) 0.0548(14) Uani 1 1 d . . . . .
C3_13 C -0.0595(4) 1.3421(3) 0.82172(10) 0.0603(16) Uani 1 1 d . . . . .
H3_13 H -0.044835 1.379402 0.823905 0.072 Uiso 1 1 calc R U . . .
C4_13 C -0.1225(3) 1.3319(3) 0.81556(10) 0.0583(15) Uani 1 1 d . . . . .
C5_13 C -0.1419(3) 1.2737(3) 0.81233(10) 0.0560(14) Uani 1 1 d . . . . .
C6_13 C -0.0949(3) 1.2304(3) 0.81588(9) 0.0531(13) Uani 1 1 d . . . . .
N7_13 N -0.1126(2) 1.1734(2) 0.81398(8) 0.0528(11) Uani 1 1 d . . . . .
C8_13 C -0.1741(3) 1.1591(3) 0.80871(9) 0.0518(13) Uani 1 1 d . . . . .
C9_13 C -0.2202(3) 1.2015(3) 0.80386(11) 0.0601(15) Uani 1 1 d . . . . .
H9_13 H -0.261336 1.190598 0.799509 0.072 Uiso 1 1 calc R U . . .
C10_13 C -0.2053(3) 1.2583(3) 0.80547(11) 0.0620(16) Uani 1 1 d . . . . .
H10_13 H -0.235678 1.286351 0.802188 0.074 Uiso 1 1 calc R U . . .
O11_13 O -0.0706(2) 1.13273(19) 0.81758(7) 0.0569(10) Uani 1 1 d . . . . .
N1_14 N 0.1800(3) 1.2093(3) 0.84060(9) 0.0685(15) Uani 1 1 d . . . . .
C2_14 C 0.1549(3) 1.2616(4) 0.83891(10) 0.071(2) Uani 1 1 d . . . . .
C3_14 C 0.1888(4) 1.3153(4) 0.84176(12) 0.076(2) Uani 1 1 d . . . . .
H3_14 H 0.168950 1.351121 0.840909 0.091 Uiso 1 1 calc R U . . .
C4_14 C 0.2543(5) 1.3079(6) 0.84591(15) 0.104(4) Uani 1 1 d . . . . .
H4_14 H 0.279071 1.340712 0.848092 0.124 Uiso 1 1 calc R U . . .
C5_14 C 0.2851(4) 1.2556(5) 0.84702(14) 0.080(2) Uani 1 1 d . . . . .
C6_14 C 0.2456(3) 1.2069(4) 0.84461(11) 0.074(2) Uani 1 1 d . . . . .
N7_14 N 0.2689(3) 1.1519(4) 0.84544(10) 0.0794(19) Uani 1 1 d . . . . .
C8_14 C 0.3337(4) 1.1483(5) 0.84793(14) 0.091(3) Uani 1 1 d . . . . .
C9_14 C 0.3740(4) 1.1962(7) 0.85014(17) 0.105(3) Uani 1 1 d . . . . .
H9_14 H 0.418227 1.190902 0.851823 0.126 Uiso 1 1 calc R U . . .
C10_14 C 0.3500(4) 1.2487(6) 0.84986(15) 0.098(3) Uani 1 1 d . . . . .
N1_15 N 0.2820(3) 0.9573(4) 0.83328(11) 0.085(2) Uani 1 1 d . . . . .
C2_15 C 0.3301(4) 0.9855(5) 0.83937(14) 0.088(3) Uani 1 1 d . . . . .
C3_15 C 0.3926(4) 0.9624(6) 0.84289(15) 0.099(3) Uani 1 1 d . . . . .
H3_15 H 0.426734 0.984888 0.847742 0.118 Uiso 1 1 calc R U . . .
C4_15 C 0.3998(5) 0.9028(6) 0.83853(14) 0.103(4) Uani 1 1 d . . . . .
H4_15 H 0.439527 0.885016 0.840527 0.124 Uiso 1 1 calc R U . . .
C5_15 C 0.3491(4) 0.8723(5) 0.83152(14) 0.089(3) Uani 1 1 d . . . . .
C6_15 C 0.2887(4) 0.9013(5) 0.82885(12) 0.084(3) Uani 1 1 d . . . . .
N7_15 N 0.2358(3) 0.8729(3) 0.82200(10) 0.0752(18) Uani 1 1 d . . . . .
C8_15 C 0.2426(4) 0.8161(5) 0.81737(12) 0.083(2) Uani 1 1 d . . . . .
C9_15 C 0.3007(5) 0.7855(6) 0.81937(14) 0.099(3) Uani 1 1 d . . . . .
H9_15 H 0.302766 0.746706 0.815829 0.119 Uiso 1 1 calc R U . . .
C10_15 C 0.3545(5) 0.8139(6) 0.82666(15) 0.101(4) Uani 1 1 d . . . . .
N1_16 N 0.0401(3) 0.8472(2) 0.78870(8) 0.0591(13) Uani 1 1 d . . . . .
C2_16 C 0.0773(4) 0.8009(3) 0.79373(10) 0.0678(19) Uani 1 1 d . . . . .
C3_16 C 0.0580(4) 0.7448(3) 0.78929(11) 0.068(2) Uani 1 1 d . . . . .
H3_16 H 0.084409 0.713643 0.792550 0.082 Uiso 1 1 calc R U . . .
C4_16 C -0.0013(5) 0.7369(3) 0.77995(10) 0.071(2) Uani 1 1 d . . . . .
H4_16 H -0.015420 0.699847 0.776921 0.085 Uiso 1 1 calc R U . . .
C5_16 C -0.0409(4) 0.7838(3) 0.77490(10) 0.0635(17) Uani 1 1 d . . . . .
H5_16 H -0.081415 0.778907 0.768785 0.076 Uiso 1 1 calc R U . . .
C6_16 C -0.0163(3) 0.8379(3) 0.77951(9) 0.0539(14) Uani 1 1 d . . . . .
N1_17 N -0.0723(2) 0.9972(2) 0.76412(7) 0.0464(10) Uani 1 1 d . . . . .
C2_17 C -0.1218(3) 0.9600(3) 0.76188(8) 0.0483(12) Uani 1 1 d . . . . .
C3_17 C -0.1834(3) 0.9750(3) 0.75586(9) 0.0535(13) Uani 1 1 d . . . . .
H3_17 H -0.214794 0.946916 0.753934 0.064 Uiso 1 1 calc R U . . .
C4_17 C -0.1981(3) 1.0322(3) 0.75273(10) 0.0554(14) Uani 1 1 d . . . . .
C5_17 C -0.1483(3) 1.0733(3) 0.75586(9) 0.0517(13) Uani 1 1 d . . . . .
C6_17 C -0.0866(3) 1.0540(2) 0.76110(8) 0.0454(12) Uani 1 1 d . . . . .
C7_17 C -0.0343(3) 1.0928(2) 0.76336(9) 0.0491(12) Uani 1 1 d . . . . .
C8_17 C -0.0468(3) 1.1511(3) 0.76197(9) 0.0517(13) Uani 1 1 d . . . . .
H8_17 H -0.013685 1.177496 0.763955 0.062 Uiso 1 1 calc R U . . .
C9_17 C -0.1092(3) 1.1703(3) 0.75761(11) 0.0596(15) Uani 1 1 d . . . . .
H9_17 H -0.117010 1.209636 0.757250 0.072 Uiso 1 1 calc R U . . .
C10_17 C -0.1585(3) 1.1339(3) 0.75390(10) 0.0592(15) Uani 1 1 d . . . . .
H10_17 H -0.198854 1.148026 0.750083 0.071 Uiso 1 1 calc R U . . .
N11_18 N 0.1220(3) 0.9950(2) 0.75990(8) 0.0556(12) Uani 1 1 d . . . . .
C12_18 C 0.1384(3) 1.0459(3) 0.76664(9) 0.0554(14) Uani 1 1 d . . . . .
C13_18 C 0.1997(3) 1.0599(3) 0.77488(10) 0.0577(14) Uani 1 1 d . . . . .
H13_18 H 0.209105 1.097293 0.779153 0.069 Uiso 1 1 calc R U . . .
C14_18 C 0.2449(3) 1.0177(3) 0.77647(10) 0.0606(16) Uani 1 1 d . . . . .
C15_18 C 0.2289(3) 0.9608(4) 0.77003(11) 0.0642(17) Uani 1 1 d . . . . .
C16_18 C 0.1663(3) 0.9514(3) 0.76092(10) 0.0564(14) Uani 1 1 d . . . . .
C17_18 C 0.1491(3) 0.8988(3) 0.75210(11) 0.0615(16) Uani 1 1 d . . . . .
C18_18 C 0.1924(4) 0.8529(3) 0.75347(13) 0.0701(18) Uani 1 1 d . . . . .
H18_18 H 0.181463 0.816943 0.748098 0.084 Uiso 1 1 calc R U . . .
C19_18 C 0.2516(4) 0.8619(4) 0.76290(15) 0.082(2) Uani 1 1 d . . . . .
H19_18 H 0.279762 0.830956 0.763978 0.098 Uiso 1 1 calc R U . . .
C20_18 C 0.2708(4) 0.9131(3) 0.77064(13) 0.0700(18) Uani 1 1 d . . . . .
H20_18 H 0.311955 0.917016 0.776407 0.084 Uiso 1 1 calc R U . . .
N1_19 N -0.0098(3) 0.9279(2) 0.71846(7) 0.0579(12) Uani 1 1 d . . . . .
C2_19 C -0.0054(3) 0.8726(3) 0.72351(9) 0.0571(15) Uani 1 1 d . . . . .
C3_19 C -0.0549(4) 0.8301(3) 0.72145(11) 0.0657(17) Uani 1 1 d . . . . .
H3_19 H -0.047652 0.791445 0.724427 0.079 Uiso 1 1 calc R U . . .
C4_19 C -0.1137(4) 0.8503(3) 0.71477(10) 0.0630(17) Uani 1 1 d . . . . .
C5_19 C -0.1220(4) 0.9065(4) 0.70872(10) 0.070(2) Uani 1 1 d . . . . .
C6_19 C -0.0664(4) 0.9459(3) 0.71027(9) 0.0637(17) Uani 1 1 d . . . . .
C7_19 C -0.0753(4) 1.0032(4) 0.70445(10) 0.0668(18) Uani 1 1 d . . . . .
C8_19 C -0.1325(5) 1.0244(4) 0.69815(12) 0.086(3) Uani 1 1 d . . . . .
H8_19 H -0.137260 1.063068 0.694724 0.103 Uiso 1 1 calc R U . . .
C9_19 C -0.1858(4) 0.9856(5) 0.69687(11) 0.078(2) Uani 1 1 d . . . . .
H9_19 H -0.225814 1.000041 0.692810 0.094 Uiso 1 1 calc R U . . .
C10_19 C -0.1809(4) 0.9296(4) 0.70122(12) 0.079(2) Uani 1 1 d . . . . .
H10_19 H -0.216433 0.905672 0.699325 0.094 Uiso 1 1 calc R U . . .
O1_21 O 0.1032(2) 1.11197(17) 0.98627(7) 0.0535(9) Uani 1 1 d . . . . .
C2_21 C 0.1682(3) 1.1209(3) 0.99418(10) 0.0536(13) Uani 1 1 d . . . . .
H2A_21 H 0.199476 1.111193 0.983222 0.064 Uiso 1 1 calc R U . . .
H2B_21 H 0.176081 1.096887 1.006587 0.064 Uiso 1 1 calc R U . . .
C3_21 C 0.1741(4) 1.1844(3) 1.00021(14) 0.0720(19) Uani 1 1 d . . . . .
H3_21 H 0.162024 1.207603 0.987762 0.086 Uiso 1 1 calc R U . . .
C4_21 C 0.1279(5) 1.1976(5) 1.0182(2) 0.108(4) Uani 1 1 d . . . . .
H4A_21 H 0.084837 1.187622 1.013886 0.162 Uiso 1 1 calc R U . . .
H4B_21 H 0.129740 1.237887 1.021479 0.162 Uiso 1 1 calc R U . . .
H4C_21 H 0.139604 1.175705 1.030604 0.162 Uiso 1 1 calc R U . . .
C5_21 C 0.2436(4) 1.1974(4) 1.00575(15) 0.079(2) Uani 1 1 d . . . . .
H5A_21 H 0.270581 1.189101 0.993649 0.118 Uiso 1 1 calc R U . . .
H5B_21 H 0.256705 1.174083 1.017659 0.118 Uiso 1 1 calc R U . . .
H5C_21 H 0.247733 1.237298 1.009464 0.118 Uiso 1 1 calc R U . . .
O1_22 O 0.0556(3) 0.60654(18) 0.95588(7) 0.0730(14) Uani 1 1 d . . . . .
C2_22 C 0.0069(6) 0.5662(3) 0.94932(13) 0.086(3) Uani 1 1 d . . . . .
H2A_22 H -0.008571 0.575390 0.935074 0.103 Uiso 1 1 calc R U . . .
H2B_22 H -0.029401 0.567107 0.959129 0.103 Uiso 1 1 calc R U . . .
C3_22 C 0.0400(8) 0.5055(4) 0.9496(2) 0.114(4) Uani 1 1 d . . . . .
H3_22 H 0.053079 0.495519 0.964176 0.136 Uiso 1 1 calc R U . . .
C4_22 C 0.0982(7) 0.5031(4) 0.9346(2) 0.113(4) Uani 1 1 d . . . . .
H4A_22 H 0.111384 0.463862 0.932711 0.170 Uiso 1 1 calc R U . . .
H4B_22 H 0.133080 0.524829 0.940641 0.170 Uiso 1 1 calc R U . . .
H4C_22 H 0.086657 0.519187 0.920956 0.170 Uiso 1 1 calc R U . . .
C5_22 C -0.0066(8) 0.4641(5) 0.9417(3) 0.136(5) Uani 1 1 d . . . . .
H5A_22 H -0.012064 0.469029 0.926596 0.204 Uiso 1 1 calc R U . . .
H5B_22 H -0.047217 0.470065 0.948796 0.204 Uiso 1 1 calc R U . . .
H5C_22 H 0.008518 0.425894 0.944620 0.204 Uiso 1 1 calc R U . . .
O1_23 O -0.0962(2) 1.27443(17) 0.93402(7) 0.0536(9) Uani 1 1 d . . . . .
C2_23 C -0.1634(3) 1.2896(3) 0.93058(11) 0.0570(14) Uani 1 1 d . . . . .
H2A_23 H -0.190662 1.268229 0.940382 0.068 Uiso 1 1 calc R U . . .
H2B_23 H -0.176041 1.279950 0.916077 0.068 Uiso 1 1 calc R U . . .
C3_23 C -0.1712(4) 1.3535(3) 0.93433(12) 0.0680(18) Uani 1 1 d . . . . .
H3_23 H -0.155965 1.362962 0.948758 0.082 Uiso 1 1 calc R U . . .
C4_23 C -0.1340(5) 1.3875(3) 0.91851(16) 0.093(3) Uani 1 1 d . . . . .
H4A_23 H -0.155077 1.385729 0.904851 0.140 Uiso 1 1 calc R U . . .
H4B_23 H -0.091214 1.372051 0.917284 0.140 Uiso 1 1 calc R U . . .
H4C_23 H -0.131590 1.426849 0.923134 0.140 Uiso 1 1 calc R U . . .
C5_23 C -0.2435(5) 1.3674(4) 0.93272(16) 0.091(3) Uani 1 1 d . . . . .
H5A_23 H -0.253591 1.378879 0.918348 0.136 Uiso 1 1 calc R U . . .
H5B_23 H -0.253821 1.398174 0.942376 0.136 Uiso 1 1 calc R U . . .
H5C_23 H -0.268141 1.333944 0.936410 0.136 Uiso 1 1 calc R U . . .
O1_24 O 0.4521(2) 1.1215(2) 0.96654(8) 0.0654(12) Uani 1 1 d . . . . .
C2_24 C 0.4650(3) 1.1783(3) 0.97432(13) 0.0661(17) Uani 1 1 d . . . . .
H2A_24 H 0.445757 1.206180 0.964699 0.079 Uiso 1 1 calc R U . . .
H2B_24 H 0.511252 1.184714 0.974387 0.079 Uiso 1 1 calc R U . . .
C3_24 C 0.4388(3) 1.1878(3) 0.99672(13) 0.0670(18) Uani 1 1 d . . . . .
H3_24 H 0.392326 1.180039 0.996614 0.080 Uiso 1 1 calc R U . . .
C4_24 C 0.4494(6) 1.2492(4) 1.00389(16) 0.094(3) Uani 1 1 d . . . . .
H4A_24 H 0.494363 1.255132 1.006828 0.142 Uiso 1 1 calc R U . . .
H4B_24 H 0.424730 1.256435 1.016604 0.142 Uiso 1 1 calc R U . . .
H4C_24 H 0.435820 1.275026 0.992781 0.142 Uiso 1 1 calc R U . . .
C5_24 C 0.4712(5) 1.1467(4) 1.01274(15) 0.092(3) Uani 1 1 d . . . . .
H5A_24 H 0.472892 1.108706 1.006747 0.138 Uiso 1 1 calc R U . . .
H5B_24 H 0.446786 1.145936 1.025778 0.138 Uiso 1 1 calc R U . . .
H5C_24 H 0.514249 1.159789 1.015681 0.138 Uiso 1 1 calc R U . . .
O1_25 O 0.3319(3) 0.6244(2) 0.93907(8) 0.0727(14) Uani 1 1 d . . . . .
C2_25 C 0.3916(5) 0.6160(4) 0.95165(15) 0.085(3) Uani 1 1 d . . . . .
H2A_25 H 0.386997 0.633050 0.965719 0.103 Uiso 1 1 calc R U . . .
H2B_25 H 0.427844 0.634040 0.944492 0.103 Uiso 1 1 calc R U . . .
C3_25 C 0.4026(6) 0.5533(5) 0.95356(19) 0.103(3) Uani 1 1 d . . . . .
H3_25 H 0.404552 0.535925 0.939289 0.124 Uiso 1 1 calc R U . . .
C4_25 C 0.3489(8) 0.5294(6) 0.9653(2) 0.127(4) Uani 1 1 d . . . . .
H4A_25 H 0.364648 0.502156 0.975620 0.190 Uiso 1 1 calc R U . . .
H4B_25 H 0.319999 0.510537 0.955620 0.190 Uiso 1 1 calc R U . . .
H4C_25 H 0.326424 0.559772 0.972619 0.190 Uiso 1 1 calc R U . . .
C5_25 C 0.4692(7) 0.5488(6) 0.9645(2) 0.129(5) Uani 1 1 d . . . . .
H5A_25 H 0.501629 0.565011 0.955378 0.193 Uiso 1 1 calc R U . . .
H5B_25 H 0.479104 0.509107 0.967240 0.193 Uiso 1 1 calc R U . . .
H5C_25 H 0.468346 0.569458 0.977835 0.193 Uiso 1 1 calc R U . . .
O1_26 O -0.2113(2) 0.67204(18) 0.87946(8) 0.0624(11) Uani 1 1 d . . . . .
C2_26 C -0.2181(4) 0.6096(3) 0.88078(16) 0.079(2) Uani 1 1 d . . . . .
H2A_26 H -0.249955 0.598074 0.870234 0.094 Uiso 1 1 calc R U . . .
H2B_26 H -0.177358 0.592673 0.876496 0.094 Uiso 1 1 calc R U . . .
C3_26 C -0.2357(7) 0.5851(6) 0.9002(3) 0.128(4) Uani 1 1 d . . . . .
H3_26 H -0.272628 0.608117 0.904892 0.153 Uiso 1 1 calc R U . . .
C4_26 C -0.2674(12) 0.5232(6) 0.8937(4) 0.223(13) Uani 1 1 d . . . . .
H4A_26 H -0.305394 0.529402 0.885257 0.335 Uiso 1 1 calc R U . . .
H4B_26 H -0.278693 0.502494 0.906478 0.335 Uiso 1 1 calc R U . . .
H4C_26 H -0.236721 0.501169 0.885622 0.335 Uiso 1 1 calc R U . . .
C5_26 C -0.1876(8) 0.5919(8) 0.9178(3) 0.144(5) Uani 1 1 d . . . . .
H5A_26 H -0.179658 0.632059 0.920256 0.216 Uiso 1 1 calc R U . . .
H5B_26 H -0.147991 0.573248 0.913923 0.216 Uiso 1 1 calc R U . . .
H5C_26 H -0.204222 0.574786 0.930683 0.216 Uiso 1 1 calc R U . . .
O1_27 O -0.25121(18) 0.88297(16) 0.86427(6) 0.0475(8) Uani 1 1 d . . . . .
C2_27 C -0.3150(3) 0.8588(3) 0.86167(12) 0.0571(14) Uani 1 1 d . . . . .
H2A_27 H -0.327124 0.836680 0.874195 0.069 Uiso 1 1 calc R U . . .
H2B_27 H -0.316550 0.833901 0.849233 0.069 Uiso 1 1 calc R U . . .
C3_27 C -0.3598(3) 0.9102(3) 0.85879(12) 0.0626(16) Uani 1 1 d . . . . .
H3_27 H -0.344310 0.932813 0.846610 0.075 Uiso 1 1 calc R U . . .
C4_27 C -0.4262(4) 0.8876(6) 0.8534(2) 0.106(3) Uani 1 1 d . . . . .
H4A_27 H -0.454142 0.919133 0.849946 0.159 Uiso 1 1 calc R U . . .
H4B_27 H -0.443328 0.867200 0.865531 0.159 Uiso 1 1 calc R U . . .
H4C_27 H -0.423387 0.861963 0.841420 0.159 Uiso 1 1 calc R U . . .
C5_27 C -0.3624(3) 0.9499(3) 0.87860(12) 0.0621(16) Uani 1 1 d . . . . .
H5A_27 H -0.319262 0.959858 0.882834 0.093 Uiso 1 1 calc R U . . .
H5B_27 H -0.383516 0.930215 0.890142 0.093 Uiso 1 1 calc R U . . .
H5C_27 H -0.385867 0.984203 0.875141 0.093 Uiso 1 1 calc R U . . .
O1_28 O -0.21682(19) 1.28440(17) 0.86135(8) 0.0560(10) Uani 1 1 d . . . . .
C2_28 C -0.2851(3) 1.2834(3) 0.85589(14) 0.0683(18) Uani 1 1 d . . . . .
H2A_28 H -0.291375 1.260550 0.843088 0.082 Uiso 1 1 calc R U . . .
H2B_28 H -0.309162 1.265581 0.867424 0.082 Uiso 1 1 calc R U . . .
C3_28 C -0.3083(7) 1.3387(6) 0.8524(3) 0.166(8) Uani 1 1 d . . . . .
H3_28 H -0.284840 1.354890 0.840253 0.199 Uiso 1 1 calc R U . . .
C4_28 C -0.3788(9) 1.3376(7) 0.8468(5) 0.228(14) Uani 1 1 d . . . . .
H4A_28 H -0.383605 1.328950 0.831847 0.341 Uiso 1 1 calc R U . . .
H4B_28 H -0.397534 1.374539 0.849735 0.341 Uiso 1 1 calc R U . . .
H4C_28 H -0.400274 1.308738 0.855123 0.341 Uiso 1 1 calc R U . . .
C5_28 C -0.2991(9) 1.3802(7) 0.8718(4) 0.212(12) Uani 1 1 d . . . . .
H5A_28 H -0.258546 1.399791 0.870506 0.319 Uiso 1 1 calc R U . . .
H5B_28 H -0.299644 1.358477 0.884895 0.319 Uiso 1 1 calc R U . . .
H5C_28 H -0.333496 1.407850 0.872025 0.319 Uiso 1 1 calc R U . . .
O1_29 O -0.01365(19) 1.38541(15) 0.87669(7) 0.0498(9) Uani 1 1 d . . . . .
C2_29 C 0.0264(3) 1.4360(2) 0.87426(10) 0.0545(14) Uani 1 1 d . . . . .
H2A_29 H 0.066192 1.426195 0.866924 0.065 Uiso 1 1 calc R U . . .
H2B_29 H 0.037200 1.451820 0.888167 0.065 Uiso 1 1 calc R U . . .
C3_29 C -0.0122(3) 1.4799(2) 0.86113(10) 0.0555(14) Uani 1 1 d . . . . .
H3_29 H -0.024776 1.461997 0.847576 0.067 Uiso 1 1 calc R U . . .
C4_29 C 0.0325(4) 1.5306(3) 0.85630(12) 0.0707(19) Uani 1 1 d . . . . .
H4A_29 H 0.070845 1.516841 0.849381 0.106 Uiso 1 1 calc R U . . .
H4B_29 H 0.043902 1.549525 0.869412 0.106 Uiso 1 1 calc R U . . .
H4C_29 H 0.010759 1.557310 0.847058 0.106 Uiso 1 1 calc R U . . .
C5_29 C -0.0723(4) 1.4986(3) 0.87274(15) 0.076(2) Uani 1 1 d . . . . .
H5A_29 H -0.094644 1.526892 0.864361 0.114 Uiso 1 1 calc R U . . .
H5B_29 H -0.060828 1.514773 0.886334 0.114 Uiso 1 1 calc R U . . .
H5C_29 H -0.099916 1.465907 0.874909 0.114 Uiso 1 1 calc R U . . .
O1_30 O 0.4462(6) 1.3106(5) 0.9193(2) 0.163(4) Uiso 1 1 d . . . . .
C3_30 C 0.3929(4) 1.2826(4) 0.9113(3) 0.131(5) Uani 1 1 d . . . . .
O1_31 O 0.5647(2) 1.1292(3) 0.91966(16) 0.113(3) Uani 1 1 d . . . . .
C2_31 C 0.6238(5) 1.0990(5) 0.9257(4) 0.168(8) Uani 1 1 d . . . . .
H2A_31 H 0.638040 1.073733 0.914301 0.201 Uiso 1 1 calc R U . . .
H2B_31 H 0.617118 1.076333 0.938551 0.201 Uiso 1 1 calc R U . . .
C3_31 C 0.6738(5) 1.1471(9) 0.92974(18) 0.143(6) Uani 1 1 d . . . . .
H3_31 H 0.714557 1.127347 0.932760 0.172 Uiso 1 1 calc R U . . .
C4_31 C 0.6878(5) 1.1870(6) 0.9117(3) 0.133(5) Uani 1 1 d . . . . .
H4A_31 H 0.704368 1.165602 0.899793 0.200 Uiso 1 1 calc R U . . .
H4B_31 H 0.719198 1.214914 0.916171 0.200 Uiso 1 1 calc R U . . .
H4C_31 H 0.648836 1.206356 0.907543 0.200 Uiso 1 1 calc R U . . .
C5_31 C 0.6532(5) 1.1660(9) 0.9481(2) 0.155(7) Uani 1 1 d . . . . .
H5A_31 H 0.666938 1.205097 0.950056 0.233 Uiso 1 1 calc R U . . .
H5B_31 H 0.670651 1.142613 0.959395 0.233 Uiso 1 1 calc R U . . .
H5C_31 H 0.606981 1.164212 0.948503 0.233 Uiso 1 1 calc R U . . .
O1_32 O 0.4281(3) 0.7231(3) 0.89131(17) 0.124(3) Uani 1 1 d . . . . .
O1_33 O 0.2496(3) 0.6069(2) 0.86564(9) 0.0793(15) Uani 1 1 d . . . . .
C2_33 C 0.2217(7) 0.5521(4) 0.86214(19) 0.111(4) Uani 1 1 d . . . . .
H2A_33 H 0.208615 0.548333 0.847316 0.134 Uiso 1 1 calc R U . . .
H2B_33 H 0.183913 0.547364 0.871110 0.134 Uiso 1 1 calc R U . . .
C3_33 C 0.2723(9) 0.5059(4) 0.8677(2) 0.140(6) Uani 1 1 d . . . . .
H3_33 H 0.312176 0.512021 0.859529 0.168 Uiso 1 1 calc R U . . .
C4_33 C 0.2462(15) 0.4512(5) 0.8634(3) 0.225(13) Uani 1 1 d . . . . .
H4A_33 H 0.280484 0.423843 0.861671 0.338 Uiso 1 1 calc R U . . .
H4B_33 H 0.221153 0.452781 0.850445 0.338 Uiso 1 1 calc R U . . .
H4C_33 H 0.218980 0.439641 0.875030 0.338 Uiso 1 1 calc R U . . .
C5_33 C 0.2858(11) 0.5076(5) 0.8923(3) 0.173(8) Uani 1 1 d . . . . .
H5A_33 H 0.313396 0.476059 0.896187 0.260 Uiso 1 1 calc R U . . .
H5B_33 H 0.245772 0.504480 0.899978 0.260 Uiso 1 1 calc R U . . .
H5C_33 H 0.306501 0.543198 0.895974 0.260 Uiso 1 1 calc R U . . .
O1_34 O -0.1484(3) 0.7517(2) 0.81831(8) 0.0738(13) Uani 1 1 d . . . . .
C2_34 C -0.1870(7) 0.7122(4) 0.8073(3) 0.136(6) Uani 1 1 d . . . . .
H2A_34 H -0.200811 0.728455 0.793725 0.164 Uiso 1 1 calc R U . . .
H2B_34 H -0.225107 0.703074 0.815628 0.164 Uiso 1 1 calc R U . . .
C3_34 C -0.1460(7) 0.6563(5) 0.80332(19) 0.112(4) Uani 1 1 d . . . . .
H3_34 H -0.102492 0.667468 0.798768 0.135 Uiso 1 1 calc R U . . .
C4_34 C -0.1720(12) 0.6186(7) 0.7882(3) 0.173(8) Uani 1 1 d . . . . .
H4A_34 H -0.168654 0.635351 0.774220 0.259 Uiso 1 1 calc R U . . .
H4B_34 H -0.216610 0.611672 0.791496 0.259 Uiso 1 1 calc R U . . .
H4C_34 H -0.148767 0.582942 0.788551 0.259 Uiso 1 1 calc R U . . .
C5_34 C -0.1422(8) 0.6290(5) 0.8277(2) 0.129(4) Uani 1 1 d . . . . .
H5A_34 H -0.113558 0.596583 0.827783 0.193 Uiso 1 1 calc R U . . .
H5B_34 H -0.184435 0.616976 0.832148 0.193 Uiso 1 1 calc R U . . .
H5C_34 H -0.126351 0.657732 0.837457 0.193 Uiso 1 1 calc R U . . .
O1_35 O -0.3379(3) 0.8807(2) 0.79960(10) 0.0770(14) Uani 1 1 d . . . . .
C2_35 C -0.3988(4) 0.9064(4) 0.79364(16) 0.083(2) Uani 1 1 d . . . . .
H2A_35 H -0.392966 0.930220 0.781041 0.100 Uiso 1 1 calc R U . . .
H2B_35 H -0.414136 0.930819 0.805167 0.100 Uiso 1 1 calc R U . . .
C3_35 C -0.4485(4) 0.8599(4) 0.78901(17) 0.089(3) Uani 1 1 d . . . . .
H3_35 H -0.451286 0.835490 0.801745 0.107 Uiso 1 1 calc R U . . .
C4_35 C -0.4247(6) 0.8222(7) 0.7706(3) 0.145(6) Uani 1 1 d . . . . .
H4A_35 H -0.450520 0.829230 0.758161 0.218 Uiso 1 1 calc R U . . .
H4B_35 H -0.428095 0.782487 0.774632 0.218 Uiso 1 1 calc R U . . .
H4C_35 H -0.380456 0.831293 0.767574 0.218 Uiso 1 1 calc R U . . .
C5_35 C -0.5139(5) 0.8842(5) 0.7852(2) 0.107(3) Uani 1 1 d . . . . .
H5A_35 H -0.511920 0.911680 0.773759 0.160 Uiso 1 1 calc R U . . .
H5B_35 H -0.528818 0.902906 0.797984 0.160 Uiso 1 1 calc R U . . .
H5C_35 H -0.543063 0.853825 0.781452 0.160 Uiso 1 1 calc R U . . .
O1_36 O -0.1674(3) 1.3718(2) 0.81168(9) 0.0726(12) Uani 1 1 d . . . . .
C2_36 C -0.1506(4) 1.4310(3) 0.81675(15) 0.081(2) Uani 1 1 d . . . . .
H2A_36 H -0.116068 1.443888 0.807457 0.097 Uiso 1 1 calc R U . . .
H2B_36 H -0.135770 1.433493 0.831428 0.097 Uiso 1 1 calc R U . . .
C3_36 C -0.2085(6) 1.4684(4) 0.81376(17) 0.098(3) Uani 1 1 d . . . . .
H3_36 H -0.189707 1.506730 0.815500 0.117 Uiso 1 1 calc R U . . .
C4_36 C -0.2294(8) 1.4699(6) 0.7896(2) 0.130(5) Uani 1 1 d . . . . .
H4A_36 H -0.197359 1.489929 0.781407 0.195 Uiso 1 1 calc R U . . .
H4B_36 H -0.270067 1.489298 0.788309 0.195 Uiso 1 1 calc R U . . .
H4C_36 H -0.233524 1.431242 0.784338 0.195 Uiso 1 1 calc R U . . .
C5_36 C -0.2507(19) 1.4679(18) 0.8288(4) 0.40(3) Uani 1 1 d . . . . .
H5A_36 H -0.249128 1.503793 0.836406 0.593 Uiso 1 1 calc R U . . .
H5B_36 H -0.241561 1.436943 0.838487 0.593 Uiso 1 1 calc R U . . .
H5C_36 H -0.292885 1.462791 0.822776 0.593 Uiso 1 1 calc R U . . .
O1_37 O 0.3849(4) 1.3004(4) 0.85085(13) 0.110(2) Uiso 1 1 d . . . . .
C2_37 C 0.4512(8) 1.3022(7) 0.8429(3) 0.137(5) Uiso 1 1 d . . . . .
O1_38 O 0.4124(4) 0.7899(4) 0.82979(12) 0.125(3) Uani 1 1 d . . . . .
C2_38 C 0.4176(8) 0.7287(8) 0.8283(3) 0.154(6) Uani 1 1 d . . . . .
H2A_38 H 0.417482 0.717856 0.813283 0.185 Uiso 1 1 calc R U . . .
H2B_38 H 0.380069 0.711436 0.834924 0.185 Uiso 1 1 calc R U . . .
C4_38 C 0.4762(13) 0.7053(14) 0.8384(5) 0.169(13) Uani 0.5 1 d D . P . .
H4_38 H 0.473452 0.706393 0.854086 0.203 Uiso 0.5 1 calc R U P . .
C5_38 C 0.5481(16) 0.7281(17) 0.8296(6) 0.160(12) Uani 0.5 1 d . . P . .
H5A_38 H 0.549999 0.769262 0.830485 0.240 Uiso 0.5 1 calc R U P . .
H5B_38 H 0.553967 0.716224 0.815059 0.240 Uiso 0.5 1 calc R U P . .
H5C_38 H 0.581656 0.711785 0.838336 0.240 Uiso 0.5 1 calc R U P . .
C8_38 C 0.469(2) 0.6417(15) 0.8294(11) 0.35(4) Uani 0.5 1 d D . P . .
H8A_38 H 0.426681 0.637467 0.823073 0.522 Uiso 0.5 1 calc R U P . .
H8B_38 H 0.473242 0.614696 0.840928 0.522 Uiso 0.5 1 calc R U P . .
H8C_38 H 0.501160 0.634668 0.818838 0.522 Uiso 0.5 1 calc R U P . .
O1_39 O -0.2554(2) 1.0525(2) 0.74665(9) 0.0701(12) Uani 1 1 d . . . . .
C2_39 C -0.3068(4) 1.0119(4) 0.74244(16) 0.084(2) Uani 1 1 d . . . . .
H2A_39 H -0.312569 0.987147 0.754780 0.100 Uiso 1 1 calc R U . . .
H2B_39 H -0.295120 0.987917 0.730340 0.100 Uiso 1 1 calc R U . . .
C3_39 C -0.3692(5) 1.0429(5) 0.7377(2) 0.110(3) Uani 1 1 d . . . . .
H3_39 H -0.361766 1.069749 0.725853 0.131 Uiso 1 1 calc R U . . .
C4_39 C -0.4200(6) 1.0027(6) 0.7314(3) 0.139(5) Uani 1 1 d . . . . .
H4A_39 H -0.453974 1.023348 0.724377 0.208 Uiso 1 1 calc R U . . .
H4B_39 H -0.436826 0.984115 0.743962 0.208 Uiso 1 1 calc R U . . .
H4C_39 H -0.402546 0.974361 0.721906 0.208 Uiso 1 1 calc R U . . .
C5_39 C -0.3894(7) 1.0768(11) 0.7572(3) 0.189(9) Uani 1 1 d . . . . .
H5A_39 H -0.427055 1.099105 0.753913 0.283 Uiso 1 1 calc R U . . .
H5B_39 H -0.354948 1.102063 0.761400 0.283 Uiso 1 1 calc R U . . .
H5C_39 H -0.398883 1.050835 0.768721 0.283 Uiso 1 1 calc R U . . .
O1_40 O 0.3054(2) 1.0231(3) 0.78384(9) 0.0757(14) Uani 1 1 d . . . . .
C2_40 C 0.3295(4) 1.0798(4) 0.78704(14) 0.075(2) Uani 1 1 d . . . . .
H2A_40 H 0.307418 1.097859 0.798947 0.090 Uiso 1 1 calc R U . . .
H2B_40 H 0.322377 1.102856 0.774337 0.090 Uiso 1 1 calc R U . . .
C3_40 C 0.4027(4) 1.0754(5) 0.7918(2) 0.100(3) Uani 1 1 d . . . . .
H3_40 H 0.407421 1.054501 0.805335 0.120 Uiso 1 1 calc R U . . .
C4_40 C 0.4282(4) 1.1352(5) 0.7953(2) 0.109(4) Uani 1 1 d . . . . .
H4A_40 H 0.437683 1.152632 0.781782 0.163 Uiso 1 1 calc R U . . .
H4B_40 H 0.466884 1.133336 0.803773 0.163 Uiso 1 1 calc R U . . .
H4C_40 H 0.396430 1.157691 0.802715 0.163 Uiso 1 1 calc R U . . .
C5_40 C 0.4377(6) 1.0430(7) 0.7755(4) 0.163(7) Uani 1 1 d . . . . .
H5A_40 H 0.412051 1.010922 0.770939 0.245 Uiso 1 1 calc R U . . .
H5B_40 H 0.477623 1.029191 0.781427 0.245 Uiso 1 1 calc R U . . .
H5C_40 H 0.446609 1.067494 0.763535 0.245 Uiso 1 1 calc R U . . .
O1_41 O -0.1672(3) 0.8147(3) 0.71378(8) 0.0806(15) Uani 1 1 d . . . . .
C2_41 C -0.1645(5) 0.7610(4) 0.72441(13) 0.078(2) Uani 1 1 d . . . . .
H2A_41 H -0.142139 0.765093 0.737954 0.094 Uiso 1 1 calc R U . . .
H2B_41 H -0.141123 0.733349 0.715736 0.094 Uiso 1 1 calc R U . . .
C3_41 C -0.2344(5) 0.7396(4) 0.72828(13) 0.082(2) Uani 1 1 d . . . . .
H3_41 H -0.231918 0.702972 0.736003 0.099 Uiso 1 1 calc R U . . .
C4_41 C -0.2654(6) 0.7288(5) 0.70803(18) 0.103(3) Uani 1 1 d . . . . .
H4A_41 H -0.268239 0.764061 0.700084 0.155 Uiso 1 1 calc R U . . .
H4B_41 H -0.308008 0.713953 0.710458 0.155 Uiso 1 1 calc R U . . .
H4C_41 H -0.240665 0.701280 0.700062 0.155 Uiso 1 1 calc R U . . .
C5_41 C -0.2707(6) 0.7816(6) 0.7422(2) 0.119(4) Uani 1 1 d . . . . .
H5A_41 H -0.274054 0.817836 0.734923 0.178 Uiso 1 1 calc R U . . .
H5B_41 H -0.248069 0.786672 0.755423 0.178 Uiso 1 1 calc R U . . .
H5C_41 H -0.313167 0.766877 0.744994 0.178 Uiso 1 1 calc R U . . .
N1_42 N -0.0007(3) 0.7587(3) 1.01354(9) 0.0691(16) Uani 1 1 d . . . . .
O2_42 O 0.0531(3) 0.7393(3) 1.00994(9) 0.0933(19) Uani 1 1 d . . . . .
O3_42 O -0.0140(3) 0.7969(3) 1.02476(10) 0.0786(14) Uani 1 1 d . . . . .
C4_42 C -0.1542(3) 0.9032(3) 0.97899(9) 0.0500(13) Uani 1 1 d . . . . .
O5_42 O -0.2036(2) 0.93042(19) 0.97534(7) 0.0574(10) Uani 1 1 d . . . . .
N6_42 N -0.0944(2) 0.9256(2) 0.98020(7) 0.0479(10) Uani 1 1 d . . . . .
H6_42 H -0.063878 0.901085 0.982070 0.057 Uiso 1 1 calc R U . . .
C7_42 C 0.1381(3) 0.9036(3) 0.97749(9) 0.0501(13) Uani 1 1 d . . . . .
O8_42 O 0.1956(2) 0.9049(2) 0.98282(7) 0.0609(11) Uani 1 1 d . . . . .
N9_42 N 0.1066(2) 0.85699(19) 0.97038(7) 0.0474(10) Uani 1 1 d . . . . .
H9_42 H 0.068296 0.863413 0.965618 0.057 Uiso 1 1 calc R U . . .
C10_42 C -0.0839(3) 0.7714(2) 0.93893(9) 0.0489(13) Uani 1 1 d . . . . .
O11_42 O -0.1306(2) 0.74242(18) 0.93477(7) 0.0579(10) Uani 1 1 d . . . . .
N12_42 N -0.0795(2) 0.8302(2) 0.93631(7) 0.0470(10) Uani 1 1 d . . . . .
H12_42 H -0.042538 0.845145 0.939239 0.056 Uiso 1 1 calc R U . . .
N13_42 N -0.1163(2) 1.01794(19) 0.92201(8) 0.0464(10) Uani 1 1 d . . . . .
H13_42 H -0.075141 1.017713 0.923654 0.056 Uiso 1 1 calc R U . . .
C14_42 C -0.1430(3) 1.0705(3) 0.91924(8) 0.0459(12) Uani 1 1 d . . . . .
O15_42 O -0.1998(2) 1.07858(19) 0.91449(8) 0.0579(10) Uani 1 1 d . . . . .
N16_42 N 0.1741(2) 1.1465(2) 0.93854(8) 0.0474(10) Uani 1 1 d . . . . .
H16_42 H 0.177881 1.111625 0.934077 0.057 Uiso 1 1 calc R U . . .
C17_42 C 0.2299(3) 1.1712(3) 0.94596(10) 0.0511(13) Uani 1 1 d . . . . .
O18_42 O 0.2363(2) 1.22216(17) 0.95023(7) 0.0553(10) Uani 1 1 d . . . . .
N19_42 N 0.3192(3) 0.8837(2) 0.94337(8) 0.0522(11) Uani 1 1 d . . . . .
H19_42 H 0.278593 0.881095 0.940684 0.063 Uiso 1 1 calc R U . . .
C20_42 C 0.3532(3) 0.8330(3) 0.94361(10) 0.0544(14) Uani 1 1 d . . . . .
O21_42 O 0.4108(2) 0.8284(2) 0.94839(8) 0.0629(11) Uani 1 1 d . . . . .
N22_42 N 0.0685(2) 0.70953(18) 0.90173(7) 0.0462(10) Uani 1 1 d . . . . .
H22_42 H 0.060675 0.745029 0.898869 0.055 Uiso 1 1 calc R U . . .
C23_42 C 0.0194(3) 0.6720(2) 0.89810(8) 0.0456(12) Uani 1 1 d . . . . .
O24_42 O 0.0232(2) 0.61975(17) 0.89976(7) 0.0558(10) Uani 1 1 d . . . . .
C25_42 C -0.1288(2) 0.9390(2) 0.87050(8) 0.0392(10) Uani 1 1 d . . . . .
O26_42 O -0.07374(17) 0.95921(15) 0.87303(6) 0.0433(8) Uani 1 1 d . . . . .
N27_42 N -0.1783(2) 0.97343(19) 0.86543(7) 0.0415(9) Uani 1 1 d . . . . .
H27_42 H -0.216470 0.960152 0.863175 0.050 Uiso 1 1 calc R U . . .
N28_42 N -0.1646(2) 1.03149(19) 0.86403(7) 0.0444(10) Uani 1 1 d . . . . .
H28_42 H -0.125037 1.042338 0.864721 0.053 Uiso 1 1 calc R U . . .
C29_42 C -0.2100(3) 1.0711(2) 0.86165(8) 0.0435(11) Uani 1 1 d . . . . .
O30_42 O -0.26631(18) 1.06286(17) 0.85781(7) 0.0536(9) Uani 1 1 d . . . . .
N31_42 N 0.1701(2) 1.2653(2) 0.89489(8) 0.0527(11) Uani 1 1 d . . . . .
H31_42 H 0.181488 1.229800 0.895411 0.063 Uiso 1 1 calc R U . . .
C32_42 C 0.2180(3) 1.3048(3) 0.89920(12) 0.0639(16) Uani 1 1 d . . . . .
O33_42 O 0.2128(2) 1.3564(2) 0.89946(10) 0.0783(15) Uani 1 1 d . . . . .
C34_42 C 0.4516(3) 0.9495(4) 0.90293(11) 0.0642(17) Uani 1 1 d . . . . .
O35_42 O 0.4999(2) 0.9213(2) 0.90669(9) 0.0761(14) Uani 1 1 d . . . . .
N36_42 N 0.3933(3) 0.9293(3) 0.89644(10) 0.0642(13) Uani 1 1 d . . . . .
H36_42 H 0.363401 0.954769 0.895338 0.077 Uiso 1 1 calc R U . . .
C37_42 C 0.0519(4) 0.7061(3) 0.84266(10) 0.0628(17) Uani 1 1 d . . . . .
O38_42 O 0.0228(3) 0.6643(2) 0.83692(9) 0.0805(15) Uani 1 1 d . . . . .
N39_42 N 0.0276(3) 0.7597(2) 0.84140(8) 0.0581(12) Uani 1 1 d . . . . .
H39_42 H 0.050826 0.787609 0.846142 0.070 Uiso 1 1 calc R U . . .
N40_42 N -0.0305(3) 0.7724(2) 0.83319(8) 0.0591(13) Uani 1 1 d . . . . .
H40_42 H -0.056888 0.745765 0.829326 0.071 Uiso 1 1 calc R U . . .
C41_42 C -0.0459(3) 0.8281(3) 0.83128(8) 0.0522(14) Uani 1 1 d . . . . .
O42_42 O -0.0065(2) 0.86355(19) 0.83748(7) 0.0580(10) Uani 1 1 d . . . . .
C43_42 C -0.2420(3) 1.0728(3) 0.80500(11) 0.0624(16) Uani 1 1 d . . . . .
O44_42 O -0.2922(3) 1.0968(2) 0.80036(10) 0.0778(14) Uani 1 1 d . . . . .
N45_42 N -0.1841(3) 1.1013(2) 0.80892(8) 0.0557(12) Uani 1 1 d . . . . .
H45_42 H -0.151228 1.080065 0.811773 0.067 Uiso 1 1 calc R U . . .
C46_42 C 0.0486(4) 1.3090(3) 0.83098(9) 0.0622(17) Uani 1 1 d . . . . .
O47_42 O 0.0655(2) 1.3584(2) 0.83461(7) 0.0663(12) Uani 1 1 d . . . . .
N48_42 N 0.0887(3) 1.2621(3) 0.83322(8) 0.0609(13) Uani 1 1 d . . . . .
H48_42 H 0.071428 1.229025 0.830868 0.073 Uiso 1 1 calc R U . . .
C49_42 C 0.3616(4) 1.0888(5) 0.84759(13) 0.090(3) Uani 1 1 d . . . . .
O50_42 O 0.4175(3) 1.0818(4) 0.85139(12) 0.111(2) Uani 1 1 d . . . . .
N51_42 N 0.3190(3) 1.0456(4) 0.84285(12) 0.091(2) Uani 1 1 d . . . . .
H51_42 H 0.279387 1.056204 0.841791 0.109 Uiso 1 1 calc R U . . .
C52_42 C 0.1856(4) 0.7842(4) 0.80863(12) 0.078(2) Uani 1 1 d . . . . .
O53_42 O 0.1880(4) 0.7317(3) 0.80540(10) 0.100(2) Uani 1 1 d . . . . .
N54_42 N 0.1347(3) 0.8166(3) 0.80387(10) 0.0725(16) Uani 1 1 d . . . . .
H54_42 H 0.137461 0.852161 0.807554 0.087 Uiso 1 1 calc R U . . .
N55_42 N -0.0470(3) 0.8892(2) 0.77402(8) 0.0537(12) Uani 1 1 d . . . . .
H55_42 H -0.024175 0.919790 0.775748 0.064 Uiso 1 1 calc R U . . .
C56_42 C -0.1061(3) 0.8979(3) 0.76652(9) 0.0511(13) Uani 1 1 d . . . . .
O57_42 O -0.1463(2) 0.85980(18) 0.76341(7) 0.0579(10) Uani 1 1 d . . . . .
C58_42 C 0.0858(3) 1.0919(3) 0.76567(10) 0.0555(14) Uani 1 1 d . . . . .
O59_42 O 0.0980(3) 1.1430(2) 0.76415(12) 0.0888(18) Uani 1 1 d . . . . .
N60_42 N 0.0263(2) 1.0680(2) 0.76636(8) 0.0499(11) Uani 1 1 d . . . . .
H60_42 H 0.025781 1.031772 0.769076 0.060 Uiso 1 1 calc R U . . .
N61_42 N 0.0904(3) 0.8974(2) 0.74146(9) 0.0593(13) Uani 1 1 d . . . . .
H61_42 H 0.072669 0.930567 0.739859 0.071 Uiso 1 1 calc R U . . .
C62_42 C 0.0560(3) 0.8535(3) 0.73317(9) 0.0555(14) Uani 1 1 d . . . . .
O63_42 O 0.0736(3) 0.8030(2) 0.73387(8) 0.0734(13) Uani 1 1 d . . . . .
N64_42 N -0.0179(4) 1.0412(2) 0.70449(9) 0.0718(18) Uani 1 1 d . . . . .
O65_42 O -0.0228(4) 1.0884(2) 0.71349(9) 0.0905(18) Uani 1 1 d . . . . .
O66_42 O 0.0318(3) 1.0259(2) 0.69522(9) 0.0799(14) Uani 1 1 d . . . . .
C1_43 C -0.3490(7) 0.9470(6) 0.9655(3) 0.128(4) Uani 1 1 d . . . . .
H1_43 H -0.304334 0.939686 0.961143 0.154 Uiso 1 1 calc R U . . .
Cl2_43 Cl -0.39721(15) 0.93904(13) 0.94369(5) 0.1131(8) Uani 1 1 d . . . . .
Cl3_43 Cl -0.37020(17) 0.89613(16) 0.98543(6) 0.1249(10) Uani 1 1 d . . . . .
Cl4_43 Cl -0.3530(4) 1.01594(18) 0.97613(9) 0.213(3) Uani 1 1 d . . . . .
O1_44 O 0.08531(19) 1.00802(17) 0.87349(6) 0.0502(9) Uani 1 1 d . . . . .
O2_44 O 0.1553(2) 1.03014(18) 0.90143(7) 0.0609(10) Uani 1 1 d . . . . .
C3_44 C 0.1919(3) 0.9784(3) 0.89905(12) 0.0653(17) Uani 1 1 d . . . . .
H3A_44 H 0.236769 0.986370 0.902270 0.078 Uiso 1 1 calc R U . . .
H3B_44 H 0.189420 0.965734 0.884286 0.078 Uiso 1 1 calc R U . . .
C4_44 C 0.1686(3) 0.9310(3) 0.91331(10) 0.0537(13) Uani 1 1 d . . . . .
H4_44 H 0.193095 0.895869 0.910271 0.064 Uiso 1 1 calc R U . . .
C5_44 C 0.0955(3) 0.9197(2) 0.90919(10) 0.0523(13) Uani 1 1 d . . . . .
H5_44 H 0.078552 0.896306 0.920951 0.063 Uiso 1 1 calc R U . . .
C6_44 C 0.0583(3) 0.9756(3) 0.90839(10) 0.0544(14) Uani 1 1 d . . . . .
H6_44 H 0.016337 0.967822 0.901781 0.065 Uiso 1 1 calc R U . . .
C7_44 C 0.0879(3) 1.0546(2) 0.85841(10) 0.0507(13) Uani 1 1 d . . . . .
H7_44 H 0.098090 1.090454 0.865915 0.061 Uiso 1 1 calc R U . . .
C8_44 C 0.0214(3) 1.0594(3) 0.84819(10) 0.0530(13) Uani 1 1 d . . . . .
H8A_44 H -0.011349 1.061901 0.859219 0.064 Uiso 1 1 calc R U . . .
H8B_44 H 0.019147 1.093815 0.839482 0.064 Uiso 1 1 calc R U . . .
O9_44 O 0.0102(2) 1.00890(17) 0.83499(7) 0.0538(9) Uani 1 1 d . . . . .
C10_44 C 0.0543(3) 1.0059(3) 0.81724(10) 0.0579(15) Uani 1 1 d . . . . .
H10_44 H 0.055787 1.043745 0.810363 0.069 Uiso 1 1 calc R U . . .
C12_44 C 0.1402(3) 1.0418(3) 0.84200(11) 0.0583(14) Uani 1 1 d . . . . .
H12_44 H 0.180382 1.032382 0.849479 0.070 Uiso 1 1 calc R U . . .
C11_44 C 0.1236(3) 0.9892(4) 0.82399(11) 0.074(2) Uani 1 1 d . . . . .
H11_44 H 0.153981 0.988545 0.811964 0.089 Uiso 1 1 calc R U . . .
O13_44 O 0.1735(3) 0.9442(3) 0.93541(8) 0.0819(16) Uani 1 1 d . . . . .
H13_44 H 0.207042 0.961960 0.937613 0.123 Uiso 1 1 calc R U . . .
O14_44 O 0.0870(3) 0.88906(18) 0.88977(7) 0.0616(11) Uani 1 1 d . . . . .
H14_44 H 0.056397 0.902603 0.883183 0.092 Uiso 1 1 calc R U . . .
O15_44 O 0.0472(3) 0.9941(2) 0.92957(8) 0.0745(14) Uani 1 1 d . . . . .
H15_44 H 0.081254 1.004835 0.934905 0.112 Uiso 1 1 calc R U . . .
O16_44 O 0.1506(3) 1.0919(2) 0.82864(8) 0.0752(13) Uani 1 1 d . . . . .
H16_44 H 0.150313 1.120922 0.836096 0.113 Uiso 1 1 calc R U . . .
O17_44 O 0.0313(3) 0.9673(2) 0.80284(8) 0.0734(13) Uani 1 1 d . . . . .
H17_44 H 0.054769 0.938904 0.802649 0.110 Uiso 1 1 calc R U . . .
O18_44 O 0.1216(2) 0.9394(2) 0.83474(8) 0.0655(12) Uani 1 1 d . . . . .
H18_44 H 0.118611 0.945931 0.847590 0.098 Uiso 1 1 calc R U . . .
O1_20 O -0.2587(2) 0.7145(2) 0.97241(7) 0.0680(12) Uani 1 1 d . . . . .
C1_20 C -0.3184(4) 0.7395(4) 0.96455(13) 0.079(2) Uani 1 1 d . . . . .
H1AA_20 H -0.329856 0.769911 0.974471 0.095 Uiso 0.5 1 calc R U P A 1
H1AB_20 H -0.351265 0.710064 0.965952 0.095 Uiso 0.5 1 calc R U P A 1
H1BC_20 H -0.310101 0.770987 0.954741 0.095 Uiso 0.5 1 calc R U P B 2
H1BD_20 H -0.345227 0.753136 0.976206 0.095 Uiso 0.5 1 calc R U P B 2
C2_20 C -0.3253(6) 0.7635(6) 0.94312(18) 0.056(3) Uani 0.5 1 d . . P C 1
H2_20 H -0.298783 0.798334 0.942205 0.068 Uiso 0.5 1 calc R U P C 1
C3_20 C -0.2957(8) 0.7171(8) 0.9279(2) 0.073(4) Uani 0.5 1 d . . P C 1
H3A_20 H -0.276292 0.735656 0.915831 0.109 Uiso 0.5 1 calc R U P C 1
H3B_20 H -0.329167 0.691629 0.923135 0.109 Uiso 0.5 1 calc R U P C 1
H3C_20 H -0.263567 0.695512 0.935532 0.109 Uiso 0.5 1 calc R U P C 1
C4_20 C -0.3937(6) 0.7789(8) 0.9369(2) 0.070(4) Uani 0.5 1 d . . P C 1
H4A_20 H -0.394949 0.789295 0.922070 0.105 Uiso 0.5 1 calc R U P C 1
H4B_20 H -0.408171 0.810709 0.945441 0.105 Uiso 0.5 1 calc R U P C 1
H4C_20 H -0.421308 0.746381 0.939324 0.105 Uiso 0.5 1 calc R U P C 1
C5_20 C -0.3505(13) 0.6864(10) 0.9527(4) 0.109(6) Uiso 0.5 1 d D . P C 2
H5_20 H -0.391030 0.698139 0.945845 0.131 Uiso 0.5 1 calc R U P C 2
C6_20 C -0.3645(15) 0.6444(12) 0.9716(4) 0.132(9) Uiso 0.5 1 d D . P C 2
H6A_20 H -0.338376 0.610555 0.970117 0.198 Uiso 0.5 1 calc R U P C 2
H6B_20 H -0.409257 0.633786 0.971488 0.198 Uiso 0.5 1 calc R U P C 2
H6C_20 H -0.354454 0.663102 0.984897 0.198 Uiso 0.5 1 calc R U P C 2
C7_20 C -0.311(2) 0.6580(19) 0.9378(7) 0.177(14) Uiso 0.5 1 d . . P C 2
H7A_20 H -0.320330 0.617595 0.937965 0.266 Uiso 0.5 1 calc R U P C 2
H7B_20 H -0.266471 0.663953 0.941522 0.266 Uiso 0.5 1 calc R U P C 2
H7C_20 H -0.318823 0.673117 0.923747 0.266 Uiso 0.5 1 calc R U P C 2


_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
C220 O2_44 1.393(8) . ?
C220 O1_44 1.417(8) . ?
C220 C6_44 1.510(9) . ?
C3 O1_32 1.54(3) . ?
N1_1 C2_1 1.326(8) . ?
N1_1 C10_1 1.362(8) . ?
C2_1 C3_1 1.420(8) . ?
C2_1 C4_42 1.499(9) . ?
C3_1 C4_1 1.386(10) . ?
C4_1 O1_20 1.338(8) . ?
C4_1 C5_1 1.391(11) . ?
C5_1 C6_1 1.424(10) . ?
C5_1 C10_1 1.438(9) . ?
C6_1 C7_1 1.337(13) . ?
C7_1 C8_1 1.345(14) . ?
C8_1 C9_1 1.404(11) . ?
C9_1 C10_1 1.401(10) . ?
C9_1 N1_42 1.445(10) . ?
N1_2 C2_2 1.338(8) . ?
N1_2 C10_2 1.357(7) . ?
C2_2 C3_2 1.383(8) . ?
C2_2 C7_42 1.511(8) . ?
C3_2 C4_2 1.367(9) . ?
C4_2 O1_21 1.363(7) . ?
C4_2 C5_2 1.425(8) . ?
C5_2 C6_2 1.408(8) . ?
C5_2 C10_2 1.417(8) . ?
C6_2 C7_2 1.365(9) . ?
C7_2 C8_2 1.416(9) . ?
C8_2 C9_2 1.374(9) . ?
C9_2 N6_42 1.394(8) . ?
C9_2 C10_2 1.424(8) . ?
N1_3 C2_3 1.308(8) . ?
N1_3 C6_3 1.382(8) . ?
C2_3 C3_3 1.422(8) . ?
C2_3 C10_42 1.506(9) . ?
C3_3 C4_3 1.387(11) . ?
C4_3 O1_22 1.365(8) . ?
C4_3 C5_3 1.407(10) . ?
C5_3 C10_3 1.396(11) . ?
C5_3 C6_3 1.430(8) . ?
C6_3 C7_3 1.409(9) . ?
C7_3 C8_3 1.377(9) . ?
C7_3 N9_42 1.411(7) . ?
C8_3 C9_3 1.393(9) . ?
C9_3 C10_3 1.382(11) . ?
N1_4 C6_4 1.337(8) . ?
N1_4 C2_4 1.345(8) . ?
C2_4 N12_42 1.379(8) . ?
C2_4 C3_4 1.389(9) . ?
C3_4 C4_4 1.402(9) . ?
C4_4 C5_4 1.369(9) . ?
C5_4 C6_4 1.406(8) . ?
C6_4 N13_42 1.396(7) . ?
N1_5 C2_5 1.315(7) . ?
N1_5 C6_5 1.357(7) . ?
C2_5 C3_5 1.400(8) . ?
C2_5 C14_42 1.505(8) . ?
C3_5 C4_5 1.373(9) . ?
C4_5 O1_23 1.347(7) . ?
C4_5 C5_5 1.431(9) . ?
C5_5 C10_5 1.414(8) . ?
C5_5 C6_5 1.416(7) . ?
C6_5 N7_5 1.349(7) . ?
N7_5 C8_5 1.325(7) . ?
C8_5 N16_42 1.402(7) . ?
C8_5 C9_5 1.435(8) . ?
C9_5 C10_5 1.351(9) . ?
N1_6 C2_6 1.300(8) . ?
N1_6 C6_6 1.383(8) . ?
C2_6 C3_6 1.411(9) . ?
C2_6 C17_42 1.521(9) . ?
C3_6 C4_6 1.357(9) . ?
C4_6 O1_24 1.371(7) . ?
C4_6 C5_6 1.424(9) . ?
C5_6 C10_6 1.390(9) . ?
C5_6 C6_6 1.401(9) . ?
C6_6 N7_6 1.360(8) . ?
N7_6 C8_6 1.314(8) . ?
C8_6 N19_42 1.404(8) . ?
C8_6 C9_6 1.425(9) . ?
C9_6 C10_6 1.353(9) . ?
N1_7 C2_7 1.313(8) . ?
N1_7 C6_7 1.372(8) . ?
C2_7 C3_7 1.403(9) . ?
C2_7 C20_42 1.512(9) . ?
C3_7 C4_7 1.380(10) . ?
C4_7 O1_25 1.330(8) . ?
C4_7 C5_7 1.424(10) . ?
C5_7 C6_7 1.401(8) . ?
C5_7 C10_7 1.409(9) . ?
C6_7 N7_7 1.382(8) . ?
N7_7 O11_7 1.300(6) . ?
N7_7 C8_7 1.381(7) . ?
C8_7 N22_42 1.367(7) . ?
C8_7 C9_7 1.419(7) . ?
C9_7 C10_7 1.336(9) . ?
N1_8 C2_8 1.315(7) . ?
N1_8 C6_8 1.356(7) . ?
C2_8 C3_8 1.409(9) . ?
C2_8 C23_42 1.497(8) . ?
C3_8 C4_8 1.349(9) . ?
C4_8 O1_26 1.350(8) . ?
C4_8 C5_8 1.432(8) . ?
C5_8 C6_8 1.413(8) . ?
C5_8 C10_8 1.421(8) . ?
C6_8 C7_8 1.388(8) . ?
C7_8 C8_8 1.376(7) . ?
C8_8 C9_8 1.442(7) . ?
C8_8 C25_42 1.481(7) . ?
C9_8 C10_8 1.360(8) . ?
C9_8 O1_27 1.370(7) . ?
N1_9 C2_9 1.312(7) . ?
N1_9 C6_9 1.368(7) . ?
C2_9 C3_9 1.414(7) . ?
C2_9 C29_42 1.518(8) . ?
C3_9 C4_9 1.375(8) . ?
C4_9 O1_28 1.354(6) . ?
C4_9 C5_9 1.427(7) . ?
C5_9 C10_9 1.384(7) . ?
C5_9 C6_9 1.437(7) . ?
C6_9 C7_9 1.390(7) . ?
C7_9 C8_9 1.372(7) . ?
C8_9 N14_9 1.377(7) . ?
C8_9 C9_9 1.416(7) . ?
C9_9 C10_9 1.408(7) . ?
C9_9 C11_9 1.435(7) . ?
C11_9 C12_9 1.340(8) . ?
C11_9 O1_29 1.351(7) . ?
C12_9 C13_9 1.417(8) . ?
N14_9 C13_9 1.333(7) . ?
C13_9 N31_42 1.397(7) . ?
N1_10 C2_10 1.336(10) . ?
N1_10 C6_10 1.363(9) . ?
C2_10 C3_10 1.365(11) . ?
C2_10 C32_42 1.520(10) . ?
C3_10 C3_30 1.389(12) . ?
C5_10 C3_30 1.412(14) . ?
C5_10 C6_10 1.436(10) . ?
C5_10 C10_10 1.466(11) . ?
C6_10 C7_10 1.383(11) . ?
C7_10 C8_10 1.406(11) . ?
C8_10 N14_10 1.356(10) . ?
C8_10 C9_10 1.449(11) . ?
C9_10 C10_10 1.308(13) . ?
C9_10 C11_10 1.421(11) . ?
C11_10 O1_31 1.354(9) . ?
C11_10 C12_10 1.370(12) . ?
C12_10 C13_10 1.442(10) . ?
C13_10 N14_10 1.341(9) . ?
C13_10 C34_42 1.491(12) . ?
N1_11 C2_11 1.305(9) . ?
N1_11 C6_11 1.399(9) . ?
C2_11 C3_11 1.396(11) . ?
C2_11 N36_42 1.412(10) . ?
C3_11 C4_11 1.336(14) . ?
C4_11 O1_32 1.353(10) . ?
C4_11 C5_11 1.464(13) . ?
C5_11 C10_11 1.377(11) . ?
C5_11 C6_11 1.432(9) . ?
C6_11 C7_11 1.358(10) . ?
C7_11 C8_11 1.382(9) . ?
C8_11 N14_11 1.400(9) . ?
C8_11 C9_11 1.432(9) . ?
C9_11 C10_11 1.400(12) . ?
C9_11 C11_11 1.436(11) . ?
C11_11 O1_33 1.348(9) . ?
C11_11 C12_11 1.398(13) . ?
C12_11 C13_11 1.386(10) . ?
C13_11 N14_11 1.310(8) . ?
C13_11 C37_42 1.503(11) . ?
N1_12 C2_12 1.326(9) . ?
N1_12 C6_12 1.357(9) . ?
C2_12 C3_12 1.428(10) . ?
C2_12 C43_42 1.477(11) . ?
C3_12 C4_12 1.366(11) . ?
C4_12 O1_35 1.357(9) . ?
C4_12 C5_12 1.416(11) . ?
C5_12 C10_12 1.410(11) . ?
C5_12 C6_12 1.432(9) . ?
C6_12 C7_12 1.399(10) . ?
C7_12 C8_12 1.390(9) . ?
C8_12 C9_12 1.423(10) . ?
C8_12 C41_42 1.485(10) . ?
C9_12 O1_34 1.376(9) . ?
C9_12 C10_12 1.382(11) . ?
N1_13 C2_13 1.334(9) . ?
N1_13 C6_13 1.336(8) . ?
C2_13 C3_13 1.374(10) . ?
C2_13 C46_42 1.492(10) . ?
C3_13 C4_13 1.380(10) . ?
C4_13 O1_36 1.336(8) . ?
C4_13 C5_13 1.425(10) . ?
C5_13 C6_13 1.419(9) . ?
C5_13 C10_13 1.428(10) . ?
C6_13 N7_13 1.380(9) . ?
N7_13 O11_13 1.306(7) . ?
N7_13 C8_13 1.357(8) . ?
C8_13 N45_42 1.362(8) . ?
C8_13 C9_13 1.406(9) . ?
C9_13 C10_13 1.359(10) . ?
N1_14 C2_14 1.329(11) . ?
N1_14 C6_14 1.384(10) . ?
C2_14 N48_42 1.418(9) . ?
C2_14 C3_14 1.443(12) . ?
C3_14 C4_14 1.394(13) . ?
C4_14 C5_14 1.375(17) . ?
C5_14 C10_14 1.367(13) . ?
C5_14 C6_14 1.405(13) . ?
C6_14 N7_14 1.366(12) . ?
N7_14 C8_14 1.355(11) . ?
C8_14 C9_14 1.399(17) . ?
C8_14 C49_42 1.501(16) . ?
C9_14 C10_14 1.320(18) . ?
C10_14 O1_37 1.403(14) . ?
N1_15 C2_15 1.254(14) . ?
N1_15 C6_15 1.338(13) . ?
C2_15 C3_15 1.420(11) . ?
C2_15 N51_42 1.432(14) . ?
C3_15 C4_15 1.420(18) . ?
C4_15 C5_15 1.343(17) . ?
C5_15 C10_15 1.396(17) . ?
C5_15 C6_15 1.431(11) . ?
C6_15 N7_15 1.350(13) . ?
N7_15 C8_15 1.361(13) . ?
C8_15 C9_15 1.404(12) . ?
C8_15 C52_42 1.499(15) . ?
C9_15 C10_15 1.373(18) . ?
C10_15 O1_38 1.339(11) . ?
N1_16 C6_16 1.321(9) . ?
N1_16 C2_16 1.362(9) . ?
C2_16 C3_16 1.393(11) . ?
C2_16 N54_42 1.395(12) . ?
C3_16 C4_16 1.373(13) . ?
C4_16 C5_16 1.400(11) . ?
C5_16 C6_16 1.387(9) . ?
C6_16 N55_42 1.396(8) . ?
N1_17 C2_17 1.351(8) . ?
N1_17 C6_17 1.366(7) . ?
C2_17 C3_17 1.376(9) . ?
C2_17 C56_42 1.508(9) . ?
C3_17 C4_17 1.377(10) . ?
C4_17 O1_39 1.334(8) . ?
C4_17 C5_17 1.421(10) . ?
C5_17 C6_17 1.395(9) . ?
C5_17 C10_17 1.429(9) . ?
C6_17 C7_17 1.418(9) . ?
C7_17 C8_17 1.382(8) . ?
C7_17 N60_42 1.395(8) . ?
C8_17 C9_17 1.394(10) . ?
C9_17 C10_17 1.348(10) . ?
N11_18 C12_18 1.301(9) . ?
N11_18 C16_18 1.368(8) . ?
C12_18 C13_18 1.410(9) . ?
C12_18 C58_42 1.528(9) . ?
C13_18 C14_18 1.360(10) . ?
C14_18 O1_40 1.343(9) . ?
C14_18 C15_18 1.420(11) . ?
C15_18 C20_18 1.410(10) . ?
C15_18 C16_18 1.435(10) . ?
C16_18 C17_18 1.389(11) . ?
C17_18 N61_42 1.388(10) . ?
C17_18 C18_18 1.396(10) . ?
C18_18 C19_18 1.377(13) . ?
C19_18 C20_18 1.345(13) . ?
N1_19 C2_19 1.327(9) . ?
N1_19 C6_19 1.346(10) . ?
C2_19 C3_19 1.431(10) . ?
C2_19 C62_42 1.478(10) . ?
C3_19 C4_19 1.372(11) . ?
C4_19 C5_19 1.371(12) . ?
C4_19 O1_41 1.386(10) . ?
C5_19 C10_19 1.414(12) . ?
C5_19 C6_19 1.476(11) . ?
C6_19 C7_19 1.392(11) . ?
C7_19 C8_19 1.344(13) . ?
C7_19 N64_42 1.482(11) . ?
C8_19 C9_19 1.429(14) . ?
C9_19 C10_19 1.333(13) . ?
O1_21 C2_21 1.450(8) . ?
C2_21 C3_21 1.527(9) . ?
C3_21 C4_21 1.509(14) . ?
C3_21 C5_21 1.512(11) . ?
O1_22 C2_22 1.438(11) . ?
C2_22 C3_22 1.571(14) . ?
C3_22 C5_22 1.448(17) . ?
C3_22 C4_22 1.53(2) . ?
O1_23 C2_23 1.453(8) . ?
C2_23 C3_23 1.515(9) . ?
C3_23 C4_23 1.483(12) . ?
C3_23 C5_23 1.536(12) . ?
O1_24 C2_24 1.432(8) . ?
C2_24 C3_24 1.518(11) . ?
C3_24 C4_24 1.512(11) . ?
C3_24 C5_24 1.539(13) . ?
O1_25 C2_25 1.479(9) . ?
C2_25 C3_25 1.480(13) . ?
C3_25 C4_25 1.445(19) . ?
C3_25 C5_25 1.547(17) . ?
O1_26 C2_26 1.461(8) . ?
C2_26 C3_26 1.390(18) . ?
C3_26 C5_26 1.50(2) . ?
C3_26 C4_26 1.63(2) . ?
O1_27 C2_27 1.445(7) . ?
C2_27 C3_27 1.524(10) . ?
C3_27 C4_27 1.511(11) . ?
C3_27 C5_27 1.546(10) . ?
O1_28 C2_28 1.456(7) . ?
C2_28 C3_28 1.388(15) . ?
C3_28 C4_28 1.50(2) . ?
C3_28 C5_28 1.56(2) . ?
O1_29 C2_29 1.448(7) . ?
C2_29 C3_29 1.536(9) . ?
C3_29 C5_29 1.506(10) . ?
C3_29 C4_29 1.529(9) . ?
O1_30 C3_30 1.378(15) . ?
O1_31 C2_31 1.463(10) . ?
C2_31 C3_31 1.54(2) . ?
C3_31 C5_31 1.303(18) . ?
C3_31 C4_31 1.49(2) . ?
O1_33 C2_33 1.416(12) . ?
C2_33 C3_33 1.540(16) . ?
C3_33 C4_33 1.41(2) . ?
C3_33 C5_33 1.57(2) . ?
O1_34 C2_34 1.400(10) . ?
C2_34 C3_34 1.573(18) . ?
C3_34 C4_34 1.40(2) . ?
C3_34 C5_34 1.655(18) . ?
O1_35 C2_35 1.446(11) . ?
C2_35 C3_35 1.521(11) . ?
C3_35 C5_35 1.486(15) . ?
C3_35 C4_35 1.527(14) . ?
O1_36 C2_36 1.454(10) . ?
C2_36 C3_36 1.493(13) . ?
C3_36 C5_36 1.28(3) . ?
C3_36 C4_36 1.571(16) . ?
O1_37 C2_37 1.463(18) . ?
O1_38 C2_38 1.43(2) . ?
C2_38 C4_38 1.48(3) . ?
C4_38 C8_38 1.59(3) . ?
C4_38 C5_38 1.67(4) . ?
O1_39 C2_39 1.448(10) . ?
C2_39 C3_39 1.510(14) . ?
C3_39 C4_39 1.460(16) . ?
C3_39 C5_39 1.51(2) . ?
O1_40 C2_40 1.424(11) . ?
C2_40 C3_40 1.549(11) . ?
C3_40 C5_40 1.46(2) . ?
C3_40 C4_40 1.504(16) . ?
O1_41 C2_41 1.415(10) . ?
C2_41 C3_41 1.552(13) . ?
C3_41 C4_41 1.442(14) . ?
C3_41 C5_41 1.507(14) . ?
N1_42 O3_42 1.165(9) . ?
N1_42 O2_42 1.223(8) . ?
C4_42 O5_42 1.224(8) . ?
C4_42 N6_42 1.347(8) . ?
C7_42 O8_42 1.237(8) . ?
C7_42 N9_42 1.342(8) . ?
C10_42 O11_42 1.207(7) . ?
C10_42 N12_42 1.380(7) . ?
N13_42 C14_42 1.353(8) . ?
C14_42 O15_42 1.229(7) . ?
N16_42 C17_42 1.373(8) . ?
C17_42 O18_42 1.223(7) . ?
N19_42 C20_42 1.374(8) . ?
C20_42 O21_42 1.236(8) . ?
N22_42 C23_42 1.360(8) . ?
C23_42 O24_42 1.221(7) . ?
C25_42 O26_42 1.243(6) . ?
C25_42 N27_42 1.341(7) . ?
N27_42 N28_42 1.382(6) . ?
N28_42 C29_42 1.325(7) . ?
C29_42 O30_42 1.207(7) . ?
N31_42 C32_42 1.378(8) . ?
C32_42 O33_42 1.205(9) . ?
C34_42 O35_42 1.220(9) . ?
C34_42 N36_42 1.360(9) . ?
C37_42 O38_42 1.199(9) . ?
C37_42 N39_42 1.347(9) . ?
N39_42 N40_42 1.343(8) . ?
N40_42 C41_42 1.340(9) . ?
C41_42 O42_42 1.222(7) . ?
C43_42 O44_42 1.216(9) . ?
C43_42 N45_42 1.392(9) . ?
C46_42 O47_42 1.223(9) . ?
C46_42 N48_42 1.378(10) . ?
C49_42 O50_42 1.193(11) . ?
C49_42 N51_42 1.370(14) . ?
C52_42 O53_42 1.237(12) . ?
C52_42 N54_42 1.331(10) . ?
N55_42 C56_42 1.328(9) . ?
C56_42 O57_42 1.232(8) . ?
C58_42 O59_42 1.219(8) . ?
C58_42 N60_42 1.353(8) . ?
N61_42 C62_42 1.349(9) . ?
C62_42 O63_42 1.230(8) . ?
N64_42 O66_42 1.234(9) . ?
N64_42 O65_42 1.238(8) . ?
C1_43 Cl2_43 1.701(15) . ?
C1_43 Cl4_43 1.736(15) . ?
C1_43 Cl3_43 1.774(15) . ?
O1_44 C7_44 1.437(7) . ?
O2_44 C3_44 1.430(9) . ?
C3_44 C4_44 1.497(9) . ?
C4_44 O13_44 1.419(8) . ?
C4_44 C5_44 1.559(9) . ?
C5_44 O14_44 1.418(7) . ?
C5_44 C6_44 1.513(8) . ?
C6_44 O15_44 1.411(8) . ?
C7_44 C8_44 1.522(9) . ?
C7_44 C12_44 1.522(9) . ?
C8_44 O9_44 1.453(7) . ?
O9_44 C10_44 1.440(8) . ?
C10_44 O17_44 1.358(9) . ?
C10_44 C11_44 1.548(10) . ?
C12_44 O16_44 1.450(8) . ?
C12_44 C11_44 1.697(11) . ?
C11_44 O18_44 1.341(8) . ?
O1_20 C1_20 1.453(11) . ?
C1_20 C2_20 1.458(15) . ?
C1_20 C5_20 1.59(3) . ?
C2_20 C4_20 1.512(19) . ?
C2_20 C3_20 1.56(2) . ?
C5_20 C7_20 1.40(5) . ?
C5_20 C6_20 1.56(2) . ?

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
O2_44 C220 O1_44 111.8(5) . . ?
O2_44 C220 C6_44 112.6(5) . . ?
O1_44 C220 C6_44 108.4(5) . . ?
C2_1 N1_1 C10_1 118.0(5) . . ?
N1_1 C2_1 C3_1 124.3(6) . . ?
N1_1 C2_1 C4_42 118.5(5) . . ?
C3_1 C2_1 C4_42 117.2(5) . . ?
C4_1 C3_1 C2_1 117.3(6) . . ?
O1_20 C4_1 C3_1 125.8(7) . . ?
O1_20 C4_1 C5_1 113.6(6) . . ?
C3_1 C4_1 C5_1 120.6(6) . . ?
C4_1 C5_1 C6_1 124.3(7) . . ?
C4_1 C5_1 C10_1 117.6(6) . . ?
C6_1 C5_1 C10_1 118.1(7) . . ?
C7_1 C6_1 C5_1 123.3(8) . . ?
C6_1 C7_1 C8_1 119.1(8) . . ?
C7_1 C8_1 C9_1 121.5(8) . . ?
C10_1 C9_1 C8_1 121.5(7) . . ?
C10_1 C9_1 N1_42 120.9(7) . . ?
C8_1 C9_1 N1_42 117.6(7) . . ?
N1_1 C10_1 C9_1 121.6(6) . . ?
N1_1 C10_1 C5_1 122.0(6) . . ?
C9_1 C10_1 C5_1 116.3(6) . . ?
C2_2 N1_2 C10_2 116.8(5) . . ?
N1_2 C2_2 C3_2 125.0(5) . . ?
N1_2 C2_2 C7_42 115.3(5) . . ?
C3_2 C2_2 C7_42 119.7(5) . . ?
C4_2 C3_2 C2_2 118.1(6) . . ?
O1_21 C4_2 C3_2 125.7(5) . . ?
O1_21 C4_2 C5_2 114.1(5) . . ?
C3_2 C4_2 C5_2 120.2(5) . . ?
C6_2 C5_2 C10_2 119.8(5) . . ?
C6_2 C5_2 C4_2 123.7(5) . . ?
C10_2 C5_2 C4_2 116.6(5) . . ?
C7_2 C6_2 C5_2 120.0(6) . . ?
C6_2 C7_2 C8_2 120.8(6) . . ?
C9_2 C8_2 C7_2 120.3(6) . . ?
C8_2 C9_2 N6_42 124.2(5) . . ?
C8_2 C9_2 C10_2 119.7(5) . . ?
N6_42 C9_2 C10_2 116.0(5) . . ?
N1_2 C10_2 C5_2 123.1(5) . . ?
N1_2 C10_2 C9_2 117.8(5) . . ?
C5_2 C10_2 C9_2 119.1(5) . . ?
C2_3 N1_3 C6_3 118.1(5) . . ?
N1_3 C2_3 C3_3 125.7(6) . . ?
N1_3 C2_3 C10_42 117.1(5) . . ?
C3_3 C2_3 C10_42 117.2(6) . . ?
C4_3 C3_3 C2_3 115.9(6) . . ?
O1_22 C4_3 C3_3 123.4(6) . . ?
O1_22 C4_3 C5_3 115.1(7) . . ?
C3_3 C4_3 C5_3 121.5(6) . . ?
C10_3 C5_3 C4_3 123.8(6) . . ?
C10_3 C5_3 C6_3 118.9(6) . . ?
C4_3 C5_3 C6_3 117.3(6) . . ?
N1_3 C6_3 C7_3 119.2(5) . . ?
N1_3 C6_3 C5_3 121.5(6) . . ?
C7_3 C6_3 C5_3 119.3(6) . . ?
C8_3 C7_3 C6_3 120.5(5) . . ?
C8_3 C7_3 N9_42 125.3(6) . . ?
C6_3 C7_3 N9_42 114.2(6) . . ?
C7_3 C8_3 C9_3 119.5(7) . . ?
C10_3 C9_3 C8_3 121.7(7) . . ?
C9_3 C10_3 C5_3 120.0(6) . . ?
C6_4 N1_4 C2_4 118.5(5) . . ?
N1_4 C2_4 N12_42 112.5(5) . . ?
N1_4 C2_4 C3_4 122.6(6) . . ?
N12_42 C2_4 C3_4 124.9(5) . . ?
C2_4 C3_4 C4_4 117.1(5) . . ?
C5_4 C4_4 C3_4 121.8(6) . . ?
C4_4 C5_4 C6_4 116.3(6) . . ?
N1_4 C6_4 N13_42 112.0(5) . . ?
N1_4 C6_4 C5_4 123.6(5) . . ?
N13_42 C6_4 C5_4 124.4(5) . . ?
C2_5 N1_5 C6_5 117.6(4) . . ?
N1_5 C2_5 C3_5 125.0(5) . . ?
N1_5 C2_5 C14_42 115.9(5) . . ?
C3_5 C2_5 C14_42 119.1(5) . . ?
C4_5 C3_5 C2_5 118.6(5) . . ?
O1_23 C4_5 C3_5 126.2(5) . . ?
O1_23 C4_5 C5_5 115.3(5) . . ?
C3_5 C4_5 C5_5 118.5(5) . . ?
C10_5 C5_5 C6_5 117.2(5) . . ?
C10_5 C5_5 C4_5 125.0(5) . . ?
C6_5 C5_5 C4_5 117.8(5) . . ?
N7_5 C6_5 N1_5 114.4(4) . . ?
N7_5 C6_5 C5_5 123.1(5) . . ?
N1_5 C6_5 C5_5 122.4(5) . . ?
C8_5 N7_5 C6_5 117.5(5) . . ?
N7_5 C8_5 N16_42 112.3(5) . . ?
N7_5 C8_5 C9_5 124.0(5) . . ?
N16_42 C8_5 C9_5 123.7(5) . . ?
C10_5 C9_5 C8_5 117.5(6) . . ?
C9_5 C10_5 C5_5 120.6(5) . . ?
C2_6 N1_6 C6_6 115.0(5) . . ?
N1_6 C2_6 C3_6 127.4(6) . . ?
N1_6 C2_6 C17_42 115.2(5) . . ?
C3_6 C2_6 C17_42 117.3(5) . . ?
C4_6 C3_6 C2_6 116.4(6) . . ?
C3_6 C4_6 O1_24 124.5(5) . . ?
C3_6 C4_6 C5_6 120.7(6) . . ?
O1_24 C4_6 C5_6 114.7(6) . . ?
C10_6 C5_6 C6_6 117.7(6) . . ?
C10_6 C5_6 C4_6 125.7(6) . . ?
C6_6 C5_6 C4_6 116.6(6) . . ?
N7_6 C6_6 N1_6 113.6(5) . . ?
N7_6 C6_6 C5_6 122.5(6) . . ?
N1_6 C6_6 C5_6 123.8(6) . . ?
C8_6 N7_6 C6_6 117.8(5) . . ?
N7_6 C8_6 N19_42 113.3(5) . . ?
N7_6 C8_6 C9_6 123.5(6) . . ?
N19_42 C8_6 C9_6 123.0(5) . . ?
C10_6 C9_6 C8_6 117.5(6) . . ?
C9_6 C10_6 C5_6 120.9(6) . . ?
C2_7 N1_7 C6_7 114.8(5) . . ?
N1_7 C2_7 C3_7 127.0(6) . . ?
N1_7 C2_7 C20_42 117.6(5) . . ?
C3_7 C2_7 C20_42 115.4(6) . . ?
C4_7 C3_7 C2_7 117.2(6) . . ?
O1_25 C4_7 C3_7 126.1(6) . . ?
O1_25 C4_7 C5_7 114.5(6) . . ?
C3_7 C4_7 C5_7 119.3(6) . . ?
C6_7 C5_7 C10_7 120.6(6) . . ?
C6_7 C5_7 C4_7 117.0(5) . . ?
C10_7 C5_7 C4_7 122.3(5) . . ?
N1_7 C6_7 N7_7 116.4(5) . . ?
N1_7 C6_7 C5_7 124.5(5) . . ?
N7_7 C6_7 C5_7 119.1(5) . . ?
O11_7 N7_7 C8_7 118.4(5) . . ?
O11_7 N7_7 C6_7 121.8(5) . . ?
C8_7 N7_7 C6_7 119.8(4) . . ?
N22_42 C8_7 N7_7 114.5(4) . . ?
N22_42 C8_7 C9_7 125.0(5) . . ?
N7_7 C8_7 C9_7 120.5(5) . . ?
C10_7 C9_7 C8_7 120.1(6) . . ?
C9_7 C10_7 C5_7 119.9(6) . . ?
C2_8 N1_8 C6_8 117.8(5) . . ?
N1_8 C2_8 C3_8 124.3(6) . . ?
N1_8 C2_8 C23_42 116.2(5) . . ?
C3_8 C2_8 C23_42 119.4(5) . . ?
C4_8 C3_8 C2_8 118.4(5) . . ?
C3_8 C4_8 O1_26 127.1(5) . . ?
C3_8 C4_8 C5_8 120.0(5) . . ?
O1_26 C4_8 C5_8 112.9(5) . . ?
C6_8 C5_8 C10_8 118.8(5) . . ?
C6_8 C5_8 C4_8 116.6(5) . . ?
C10_8 C5_8 C4_8 124.6(5) . . ?
N1_8 C6_8 C7_8 117.7(5) . . ?
N1_8 C6_8 C5_8 122.8(5) . . ?
C7_8 C6_8 C5_8 119.5(5) . . ?
C8_8 C7_8 C6_8 122.5(5) . . ?
C7_8 C8_8 C9_8 117.5(5) . . ?
C7_8 C8_8 C25_42 116.1(5) . . ?
C9_8 C8_8 C25_42 126.3(5) . . ?
C10_8 C9_8 O1_27 124.9(5) . . ?
C10_8 C9_8 C8_8 121.0(5) . . ?
O1_27 C9_8 C8_8 114.1(5) . . ?
C9_8 C10_8 C5_8 120.5(5) . . ?
C2_9 N1_9 C6_9 117.7(4) . . ?
N1_9 C2_9 C3_9 125.2(5) . . ?
N1_9 C2_9 C29_42 115.1(4) . . ?
C3_9 C2_9 C29_42 119.7(4) . . ?
C4_9 C3_9 C2_9 117.9(5) . . ?
O1_28 C4_9 C3_9 125.8(5) . . ?
O1_28 C4_9 C5_9 114.2(5) . . ?
C3_9 C4_9 C5_9 120.0(5) . . ?
C10_9 C5_9 C4_9 124.9(5) . . ?
C10_9 C5_9 C6_9 118.2(4) . . ?
C4_9 C5_9 C6_9 116.8(5) . . ?
N1_9 C6_9 C7_9 117.3(4) . . ?
N1_9 C6_9 C5_9 122.4(4) . . ?
C7_9 C6_9 C5_9 120.2(5) . . ?
C8_9 C7_9 C6_9 120.9(5) . . ?
C7_9 C8_9 N14_9 116.9(5) . . ?
C7_9 C8_9 C9_9 120.1(5) . . ?
N14_9 C8_9 C9_9 123.0(5) . . ?
C10_9 C9_9 C8_9 119.2(4) . . ?
C10_9 C9_9 C11_9 123.8(5) . . ?
C8_9 C9_9 C11_9 116.9(5) . . ?
C5_9 C10_9 C9_9 121.3(4) . . ?
C12_9 C11_9 O1_29 125.0(5) . . ?
C12_9 C11_9 C9_9 120.3(5) . . ?
O1_29 C11_9 C9_9 114.8(5) . . ?
C11_9 C12_9 C13_9 118.4(5) . . ?
C13_9 N14_9 C8_9 116.2(5) . . ?
N14_9 C13_9 N31_42 111.1(5) . . ?
N14_9 C13_9 C12_9 125.0(5) . . ?
N31_42 C13_9 C12_9 123.8(5) . . ?
C2_10 N1_10 C6_10 115.8(6) . . ?
N1_10 C2_10 C3_10 127.3(7) . . ?
N1_10 C2_10 C32_42 115.9(6) . . ?
C3_10 C2_10 C32_42 116.8(7) . . ?
C2_10 C3_10 C3_30 118.2(8) . . ?
C3_30 C5_10 C6_10 119.1(7) . . ?
C3_30 C5_10 C10_10 124.3(7) . . ?
C6_10 C5_10 C10_10 116.6(8) . . ?
N1_10 C6_10 C7_10 117.6(6) . . ?
N1_10 C6_10 C5_10 121.5(7) . . ?
C7_10 C6_10 C5_10 120.8(6) . . ?
C6_10 C7_10 C8_10 121.0(6) . . ?
N14_10 C8_10 C7_10 118.4(7) . . ?
N14_10 C8_10 C9_10 123.6(7) . . ?
C7_10 C8_10 C9_10 117.9(7) . . ?
C10_10 C9_10 C11_10 122.9(7) . . ?
C10_10 C9_10 C8_10 121.9(7) . . ?
C11_10 C9_10 C8_10 115.0(8) . . ?
C9_10 C10_10 C5_10 121.4(7) . . ?
O1_31 C11_10 C12_10 123.2(7) . . ?
O1_31 C11_10 C9_10 114.1(7) . . ?
C12_10 C11_10 C9_10 122.6(7) . . ?
C11_10 C12_10 C13_10 117.1(7) . . ?
N14_10 C13_10 C12_10 123.4(8) . . ?
N14_10 C13_10 C34_42 119.0(6) . . ?
C12_10 C13_10 C34_42 117.6(6) . . ?
C13_10 N14_10 C8_10 118.2(6) . . ?
C2_11 N1_11 C6_11 116.5(6) . . ?
N1_11 C2_11 C3_11 126.7(7) . . ?
N1_11 C2_11 N36_42 112.5(6) . . ?
C3_11 C2_11 N36_42 120.8(6) . . ?
C4_11 C3_11 C2_11 118.8(8) . . ?
C3_11 C4_11 O1_32 128.5(9) . . ?
C3_11 C4_11 C5_11 119.8(7) . . ?
O1_32 C4_11 C5_11 111.6(9) . . ?
C10_11 C5_11 C6_11 119.6(7) . . ?
C10_11 C5_11 C4_11 124.0(7) . . ?
C6_11 C5_11 C4_11 116.4(7) . . ?
C7_11 C6_11 N1_11 118.0(5) . . ?
C7_11 C6_11 C5_11 120.1(7) . . ?
N1_11 C6_11 C5_11 121.8(6) . . ?
C6_11 C7_11 C8_11 121.1(6) . . ?
C7_11 C8_11 N14_11 119.2(5) . . ?
C7_11 C8_11 C9_11 119.7(6) . . ?
N14_11 C8_11 C9_11 121.1(6) . . ?
C10_11 C9_11 C8_11 118.9(6) . . ?
C10_11 C9_11 C11_11 123.1(6) . . ?
C8_11 C9_11 C11_11 118.0(7) . . ?
C5_11 C10_11 C9_11 120.4(7) . . ?
O1_33 C11_11 C12_11 125.8(7) . . ?
O1_33 C11_11 C9_11 115.4(8) . . ?
C12_11 C11_11 C9_11 118.8(6) . . ?
C13_11 C12_11 C11_11 118.3(7) . . ?
N14_11 C13_11 C12_11 126.3(7) . . ?
N14_11 C13_11 C37_42 115.9(6) . . ?
C12_11 C13_11 C37_42 117.8(6) . . ?
C13_11 N14_11 C8_11 117.6(5) . . ?
C2_12 N1_12 C6_12 117.7(6) . . ?
N1_12 C2_12 C3_12 123.9(7) . . ?
N1_12 C2_12 C43_42 118.7(6) . . ?
C3_12 C2_12 C43_42 117.4(7) . . ?
C4_12 C3_12 C2_12 118.4(8) . . ?
O1_35 C4_12 C3_12 125.3(7) . . ?
O1_35 C4_12 C5_12 114.9(6) . . ?
C3_12 C4_12 C5_12 119.8(7) . . ?
C10_12 C5_12 C4_12 123.9(6) . . ?
C10_12 C5_12 C6_12 118.7(7) . . ?
C4_12 C5_12 C6_12 117.4(6) . . ?
N1_12 C6_12 C7_12 117.7(6) . . ?
N1_12 C6_12 C5_12 122.8(6) . . ?
C7_12 C6_12 C5_12 119.5(6) . . ?
C8_12 C7_12 C6_12 121.7(6) . . ?
C7_12 C8_12 C9_12 118.2(7) . . ?
C7_12 C8_12 C41_42 115.0(6) . . ?
C9_12 C8_12 C41_42 126.8(6) . . ?
O1_34 C9_12 C10_12 124.1(7) . . ?
O1_34 C9_12 C8_12 114.6(7) . . ?
C10_12 C9_12 C8_12 121.3(6) . . ?
C9_12 C10_12 C5_12 120.4(7) . . ?
C2_13 N1_13 C6_13 115.1(6) . . ?
N1_13 C2_13 C3_13 126.6(6) . . ?
N1_13 C2_13 C46_42 116.8(6) . . ?
C3_13 C2_13 C46_42 116.6(6) . . ?
C2_13 C3_13 C4_13 118.5(6) . . ?
O1_36 C4_13 C3_13 126.1(7) . . ?
O1_36 C4_13 C5_13 115.8(6) . . ?
C3_13 C4_13 C5_13 118.0(6) . . ?
C6_13 C5_13 C4_13 117.2(6) . . ?
C6_13 C5_13 C10_13 120.0(6) . . ?
C4_13 C5_13 C10_13 122.8(6) . . ?
N1_13 C6_13 N7_13 116.4(6) . . ?
N1_13 C6_13 C5_13 124.5(6) . . ?
N7_13 C6_13 C5_13 119.0(6) . . ?
O11_13 N7_13 C8_13 119.4(5) . . ?
O11_13 N7_13 C6_13 120.2(5) . . ?
C8_13 N7_13 C6_13 120.4(5) . . ?
N7_13 C8_13 N45_42 112.5(5) . . ?
N7_13 C8_13 C9_13 121.3(6) . . ?
N45_42 C8_13 C9_13 126.2(6) . . ?
C10_13 C9_13 C8_13 120.7(6) . . ?
C9_13 C10_13 C5_13 118.4(7) . . ?
C2_14 N1_14 C6_14 115.9(7) . . ?
N1_14 C2_14 N48_42 113.9(7) . . ?
N1_14 C2_14 C3_14 126.3(7) . . ?
N48_42 C2_14 C3_14 119.7(8) . . ?
C4_14 C3_14 C2_14 113.0(10) . . ?
C5_14 C4_14 C3_14 124.8(10) . . ?
C10_14 C5_14 C4_14 124.5(10) . . ?
C10_14 C5_14 C6_14 119.6(11) . . ?
C4_14 C5_14 C6_14 115.9(8) . . ?
N7_14 C6_14 N1_14 113.0(8) . . ?
N7_14 C6_14 C5_14 123.0(7) . . ?
N1_14 C6_14 C5_14 124.0(9) . . ?
C8_14 N7_14 C6_14 114.3(9) . . ?
N7_14 C8_14 C9_14 123.7(11) . . ?
N7_14 C8_14 C49_42 116.0(10) . . ?
C9_14 C8_14 C49_42 120.3(9) . . ?
C10_14 C9_14 C8_14 120.6(9) . . ?
C9_14 C10_14 C5_14 118.8(11) . . ?
C9_14 C10_14 O1_37 126.7(9) . . ?
C5_14 C10_14 O1_37 114.5(12) . . ?
C2_15 N1_15 C6_15 119.3(8) . . ?
N1_15 C2_15 C3_15 125.1(11) . . ?
N1_15 C2_15 N51_42 115.4(7) . . ?
C3_15 C2_15 N51_42 119.5(11) . . ?
C2_15 C3_15 C4_15 115.8(11) . . ?
C5_15 C4_15 C3_15 119.7(8) . . ?
C4_15 C5_15 C10_15 121.5(9) . . ?
C4_15 C5_15 C6_15 118.3(11) . . ?
C10_15 C5_15 C6_15 120.2(11) . . ?
N1_15 C6_15 N7_15 117.1(7) . . ?
N1_15 C6_15 C5_15 121.7(10) . . ?
N7_15 C6_15 C5_15 121.2(10) . . ?
C6_15 N7_15 C8_15 117.2(7) . . ?
N7_15 C8_15 C9_15 124.2(10) . . ?
N7_15 C8_15 C52_42 118.4(7) . . ?
C9_15 C8_15 C52_42 117.3(10) . . ?
C10_15 C9_15 C8_15 118.8(11) . . ?
O1_38 C10_15 C9_15 125.1(12) . . ?
O1_38 C10_15 C5_15 116.5(12) . . ?
C9_15 C10_15 C5_15 118.3(8) . . ?
C6_16 N1_16 C2_16 118.2(6) . . ?
N1_16 C2_16 C3_16 122.1(8) . . ?
N1_16 C2_16 N54_42 112.4(7) . . ?
C3_16 C2_16 N54_42 125.5(7) . . ?
C4_16 C3_16 C2_16 117.8(7) . . ?
C3_16 C4_16 C5_16 121.1(7) . . ?
C6_16 C5_16 C4_16 116.3(8) . . ?
N1_16 C6_16 C5_16 124.4(6) . . ?
N1_16 C6_16 N55_42 111.7(5) . . ?
C5_16 C6_16 N55_42 123.9(6) . . ?
C2_17 N1_17 C6_17 116.1(5) . . ?
N1_17 C2_17 C3_17 124.8(6) . . ?
N1_17 C2_17 C56_42 115.4(5) . . ?
C3_17 C2_17 C56_42 119.8(6) . . ?
C2_17 C3_17 C4_17 119.3(6) . . ?
O1_39 C4_17 C3_17 125.4(6) . . ?
O1_39 C4_17 C5_17 116.6(6) . . ?
C3_17 C4_17 C5_17 118.0(6) . . ?
C6_17 C5_17 C4_17 118.8(5) . . ?
C6_17 C5_17 C10_17 118.3(6) . . ?
C4_17 C5_17 C10_17 123.0(6) . . ?
N1_17 C6_17 C5_17 122.9(5) . . ?
N1_17 C6_17 C7_17 115.9(5) . . ?
C5_17 C6_17 C7_17 121.3(5) . . ?
C8_17 C7_17 N60_42 125.7(6) . . ?
C8_17 C7_17 C6_17 118.3(6) . . ?
N60_42 C7_17 C6_17 116.0(5) . . ?
C7_17 C8_17 C9_17 120.0(6) . . ?
C10_17 C9_17 C8_17 122.4(6) . . ?
C9_17 C10_17 C5_17 119.5(6) . . ?
C12_18 N11_18 C16_18 118.9(6) . . ?
N11_18 C12_18 C13_18 124.3(6) . . ?
N11_18 C12_18 C58_42 116.0(6) . . ?
C13_18 C12_18 C58_42 119.7(6) . . ?
C14_18 C13_18 C12_18 118.7(7) . . ?
O1_40 C14_18 C13_18 126.9(7) . . ?
O1_40 C14_18 C15_18 113.7(6) . . ?
C13_18 C14_18 C15_18 119.4(6) . . ?
C20_18 C15_18 C14_18 125.5(7) . . ?
C20_18 C15_18 C16_18 116.6(7) . . ?
C14_18 C15_18 C16_18 117.7(6) . . ?
N11_18 C16_18 C17_18 117.6(6) . . ?
N11_18 C16_18 C15_18 120.8(6) . . ?
C17_18 C16_18 C15_18 121.6(6) . . ?
N61_42 C17_18 C16_18 115.8(6) . . ?
N61_42 C17_18 C18_18 125.1(7) . . ?
C16_18 C17_18 C18_18 119.0(7) . . ?
C19_18 C18_18 C17_18 118.9(8) . . ?
C20_18 C19_18 C18_18 123.6(7) . . ?
C19_18 C20_18 C15_18 120.3(7) . . ?
C2_19 N1_19 C6_19 116.9(6) . . ?
N1_19 C2_19 C3_19 126.8(7) . . ?
N1_19 C2_19 C62_42 116.7(6) . . ?
C3_19 C2_19 C62_42 116.5(6) . . ?
C4_19 C3_19 C2_19 115.4(7) . . ?
C5_19 C4_19 C3_19 121.4(7) . . ?
C5_19 C4_19 O1_41 117.2(7) . . ?
C3_19 C4_19 O1_41 121.4(7) . . ?
C4_19 C5_19 C10_19 124.2(8) . . ?
C4_19 C5_19 C6_19 118.4(7) . . ?
C10_19 C5_19 C6_19 117.4(8) . . ?
N1_19 C6_19 C7_19 120.8(7) . . ?
N1_19 C6_19 C5_19 120.8(7) . . ?
C7_19 C6_19 C5_19 118.3(7) . . ?
C8_19 C7_19 C6_19 122.9(9) . . ?
C8_19 C7_19 N64_42 119.3(8) . . ?
C6_19 C7_19 N64_42 117.7(7) . . ?
C7_19 C8_19 C9_19 117.9(9) . . ?
C10_19 C9_19 C8_19 123.1(8) . . ?
C9_19 C10_19 C5_19 120.3(9) . . ?
C4_2 O1_21 C2_21 117.4(5) . . ?
O1_21 C2_21 C3_21 107.3(5) . . ?
C4_21 C3_21 C5_21 113.2(7) . . ?
C4_21 C3_21 C2_21 109.2(8) . . ?
C5_21 C3_21 C2_21 109.1(6) . . ?
C4_3 O1_22 C2_22 118.6(7) . . ?
O1_22 C2_22 C3_22 106.0(8) . . ?
C5_22 C3_22 C4_22 107.1(11) . . ?
C5_22 C3_22 C2_22 107.6(11) . . ?
C4_22 C3_22 C2_22 111.8(8) . . ?
C4_5 O1_23 C2_23 116.5(5) . . ?
O1_23 C2_23 C3_23 108.5(6) . . ?
C4_23 C3_23 C2_23 111.4(6) . . ?
C4_23 C3_23 C5_23 110.6(7) . . ?
C2_23 C3_23 C5_23 107.5(7) . . ?
C4_6 O1_24 C2_24 118.6(5) . . ?
O1_24 C2_24 C3_24 112.4(6) . . ?
C4_24 C3_24 C2_24 111.0(7) . . ?
C4_24 C3_24 C5_24 109.3(7) . . ?
C2_24 C3_24 C5_24 110.7(7) . . ?
C4_7 O1_25 C2_25 117.5(6) . . ?
O1_25 C2_25 C3_25 107.6(7) . . ?
C4_25 C3_25 C2_25 107.5(11) . . ?
C4_25 C3_25 C5_25 115.8(11) . . ?
C2_25 C3_25 C5_25 103.9(10) . . ?
C4_8 O1_26 C2_26 119.1(5) . . ?
C3_26 C2_26 O1_26 118.9(9) . . ?
C2_26 C3_26 C5_26 115.3(13) . . ?
C2_26 C3_26 C4_26 104.5(13) . . ?
C5_26 C3_26 C4_26 123.0(16) . . ?
C9_8 O1_27 C2_27 118.9(4) . . ?
O1_27 C2_27 C3_27 105.4(5) . . ?
C4_27 C3_27 C2_27 108.0(7) . . ?
C4_27 C3_27 C5_27 110.7(7) . . ?
C2_27 C3_27 C5_27 113.2(6) . . ?
C4_9 O1_28 C2_28 116.0(5) . . ?
C3_28 C2_28 O1_28 111.0(8) . . ?
C2_28 C3_28 C4_28 111.0(13) . . ?
C2_28 C3_28 C5_28 114.2(14) . . ?
C4_28 C3_28 C5_28 108.1(15) . . ?
C11_9 O1_29 C2_29 116.8(5) . . ?
O1_29 C2_29 C3_29 107.3(5) . . ?
C5_29 C3_29 C4_29 112.0(6) . . ?
C5_29 C3_29 C2_29 111.5(6) . . ?
C4_29 C3_29 C2_29 107.6(6) . . ?
O1_30 C3_30 C3_10 124.3(10) . . ?
O1_30 C3_30 C5_10 117.6(9) . . ?
C3_10 C3_30 C5_10 117.9(7) . . ?
C11_10 O1_31 C2_31 119.5(7) . . ?
O1_31 C2_31 C3_31 104.8(9) . . ?
C5_31 C3_31 C4_31 121.4(19) . . ?
C5_31 C3_31 C2_31 99.7(14) . . ?
C4_31 C3_31 C2_31 117.3(12) . . ?
C4_11 O1_32 C3 115.0(13) . . ?
C11_11 O1_33 C2_33 118.4(8) . . ?
O1_33 C2_33 C3_33 108.3(11) . . ?
C4_33 C3_33 C2_33 108.9(16) . . ?
C4_33 C3_33 C5_33 106.2(14) . . ?
C2_33 C3_33 C5_33 108.9(10) . . ?
C9_12 O1_34 C2_34 119.6(7) . . ?
O1_34 C2_34 C3_34 108.0(9) . . ?
C4_34 C3_34 C2_34 114.5(13) . . ?
C4_34 C3_34 C5_34 113.6(11) . . ?
C2_34 C3_34 C5_34 101.4(11) . . ?
C4_12 O1_35 C2_35 115.9(6) . . ?
O1_35 C2_35 C3_35 110.2(8) . . ?
C5_35 C3_35 C2_35 112.1(8) . . ?
C5_35 C3_35 C4_35 113.2(9) . . ?
C2_35 C3_35 C4_35 109.4(9) . . ?
C4_13 O1_36 C2_36 116.8(6) . . ?
O1_36 C2_36 C3_36 109.4(8) . . ?
C5_36 C3_36 C2_36 116.8(16) . . ?
C5_36 C3_36 C4_36 121(2) . . ?
C2_36 C3_36 C4_36 110.8(8) . . ?
C10_14 O1_37 C2_37 119.6(10) . . ?
C10_15 O1_38 C2_38 118.2(13) . . ?
O1_38 C2_38 C4_38 114(2) . . ?
C2_38 C4_38 C8_38 96(3) . . ?
C2_38 C4_38 C5_38 118(2) . . ?
C8_38 C4_38 C5_38 105(2) . . ?
C4_17 O1_39 C2_39 118.4(6) . . ?
O1_39 C2_39 C3_39 110.8(8) . . ?
C4_39 C3_39 C2_39 111.4(10) . . ?
C4_39 C3_39 C5_39 110.4(14) . . ?
C2_39 C3_39 C5_39 109.1(11) . . ?
C14_18 O1_40 C2_40 117.6(6) . . ?
O1_40 C2_40 C3_40 108.0(7) . . ?
C5_40 C3_40 C4_40 113.9(10) . . ?
C5_40 C3_40 C2_40 112.8(11) . . ?
C4_40 C3_40 C2_40 108.2(8) . . ?
C4_19 O1_41 C2_41 118.3(7) . . ?
O1_41 C2_41 C3_41 108.6(8) . . ?
C4_41 C3_41 C5_41 113.3(10) . . ?
C4_41 C3_41 C2_41 109.6(8) . . ?
C5_41 C3_41 C2_41 110.4(8) . . ?
O3_42 N1_42 O2_42 127.4(7) . . ?
O3_42 N1_42 C9_1 116.6(6) . . ?
O2_42 N1_42 C9_1 115.9(7) . . ?
O5_42 C4_42 N6_42 125.3(6) . . ?
O5_42 C4_42 C2_1 121.6(5) . . ?
N6_42 C4_42 C2_1 113.1(5) . . ?
C4_42 N6_42 C9_2 129.3(5) . . ?
O8_42 C7_42 N9_42 125.4(6) . . ?
O8_42 C7_42 C2_2 121.4(5) . . ?
N9_42 C7_42 C2_2 113.2(5) . . ?
C7_42 N9_42 C7_3 129.8(5) . . ?
O11_42 C10_42 N12_42 125.6(6) . . ?
O11_42 C10_42 C2_3 122.9(5) . . ?
N12_42 C10_42 C2_3 111.6(5) . . ?
C2_4 N12_42 C10_42 128.5(5) . . ?
C14_42 N13_42 C6_4 129.5(5) . . ?
O15_42 C14_42 N13_42 124.0(5) . . ?
O15_42 C14_42 C2_5 122.2(5) . . ?
N13_42 C14_42 C2_5 113.7(5) . . ?
C17_42 N16_42 C8_5 129.5(5) . . ?
O18_42 C17_42 N16_42 124.7(5) . . ?
O18_42 C17_42 C2_6 122.5(5) . . ?
N16_42 C17_42 C2_6 112.7(5) . . ?
C20_42 N19_42 C8_6 127.4(5) . . ?
O21_42 C20_42 N19_42 124.9(6) . . ?
O21_42 C20_42 C2_7 120.1(6) . . ?
N19_42 C20_42 C2_7 114.9(5) . . ?
C23_42 N22_42 C8_7 127.7(4) . . ?
O24_42 C23_42 N22_42 125.2(5) . . ?
O24_42 C23_42 C2_8 122.0(5) . . ?
N22_42 C23_42 C2_8 112.8(4) . . ?
O26_42 C25_42 N27_42 120.5(5) . . ?
O26_42 C25_42 C8_8 120.7(5) . . ?
N27_42 C25_42 C8_8 118.8(5) . . ?
C25_42 N27_42 N28_42 116.1(4) . . ?
C29_42 N28_42 N27_42 122.7(5) . . ?
O30_42 C29_42 N28_42 126.7(5) . . ?
O30_42 C29_42 C2_9 124.6(5) . . ?
N28_42 C29_42 C2_9 108.7(5) . . ?
C32_42 N31_42 C13_9 128.5(6) . . ?
O33_42 C32_42 N31_42 126.9(7) . . ?
O33_42 C32_42 C2_10 122.2(6) . . ?
N31_42 C32_42 C2_10 110.7(6) . . ?
O35_42 C34_42 N36_42 126.9(8) . . ?
O35_42 C34_42 C13_10 120.6(7) . . ?
N36_42 C34_42 C13_10 112.5(6) . . ?
C34_42 N36_42 C2_11 129.8(6) . . ?
O38_42 C37_42 N39_42 123.0(7) . . ?
O38_42 C37_42 C13_11 125.7(7) . . ?
N39_42 C37_42 C13_11 111.4(6) . . ?
N40_42 N39_42 C37_42 124.1(6) . . ?
C41_42 N40_42 N39_42 117.3(5) . . ?
O42_42 C41_42 N40_42 117.8(6) . . ?
O42_42 C41_42 C8_12 121.2(6) . . ?
N40_42 C41_42 C8_12 121.1(5) . . ?
O44_42 C43_42 N45_42 124.1(7) . . ?
O44_42 C43_42 C2_12 122.6(6) . . ?
N45_42 C43_42 C2_12 113.3(6) . . ?
C8_13 N45_42 C43_42 126.9(6) . . ?
O47_42 C46_42 N48_42 123.5(7) . . ?
O47_42 C46_42 C2_13 120.8(7) . . ?
N48_42 C46_42 C2_13 115.6(6) . . ?
C46_42 N48_42 C2_14 127.9(7) . . ?
O50_42 C49_42 N51_42 124.7(11) . . ?
O50_42 C49_42 C8_14 119.8(11) . . ?
N51_42 C49_42 C8_14 115.5(7) . . ?
C49_42 N51_42 C2_15 130.1(7) . . ?
O53_42 C52_42 N54_42 123.6(10) . . ?
O53_42 C52_42 C8_15 121.0(8) . . ?
N54_42 C52_42 C8_15 115.3(8) . . ?
C52_42 N54_42 C2_16 129.0(8) . . ?
C56_42 N55_42 C6_16 129.6(6) . . ?
O57_42 C56_42 N55_42 124.9(6) . . ?
O57_42 C56_42 C2_17 120.8(6) . . ?
N55_42 C56_42 C2_17 114.4(5) . . ?
O59_42 C58_42 N60_42 126.2(6) . . ?
O59_42 C58_42 C12_18 122.6(6) . . ?
N60_42 C58_42 C12_18 111.2(5) . . ?
C58_42 N60_42 C7_17 130.3(5) . . ?
C62_42 N61_42 C17_18 131.7(6) . . ?
O63_42 C62_42 N61_42 123.6(7) . . ?
O63_42 C62_42 C2_19 123.8(6) . . ?
N61_42 C62_42 C2_19 112.6(5) . . ?
O66_42 N64_42 O65_42 122.6(8) . . ?
O66_42 N64_42 C7_19 119.7(6) . . ?
O65_42 N64_42 C7_19 117.6(7) . . ?
Cl2_43 C1_43 Cl4_43 112.3(8) . . ?
Cl2_43 C1_43 Cl3_43 110.1(7) . . ?
Cl4_43 C1_43 Cl3_43 109.6(10) . . ?
C220 O1_44 C7_44 117.4(4) . . ?
C220 O2_44 C3_44 111.3(5) . . ?
O2_44 C3_44 C4_44 112.7(6) . . ?
O13_44 C4_44 C3_44 113.4(6) . . ?
O13_44 C4_44 C5_44 105.5(5) . . ?
C3_44 C4_44 C5_44 109.8(5) . . ?
O14_44 C5_44 C6_44 109.9(5) . . ?
O14_44 C5_44 C4_44 110.3(5) . . ?
C6_44 C5_44 C4_44 110.9(5) . . ?
O15_44 C6_44 C220 111.0(5) . . ?
O15_44 C6_44 C5_44 108.3(5) . . ?
C220 C6_44 C5_44 113.7(5) . . ?
O1_44 C7_44 C8_44 107.3(5) . . ?
O1_44 C7_44 C12_44 108.7(5) . . ?
C8_44 C7_44 C12_44 112.1(5) . . ?
O9_44 C8_44 C7_44 109.0(5) . . ?
C10_44 O9_44 C8_44 112.0(5) . . ?
O17_44 C10_44 O9_44 108.7(6) . . ?
O17_44 C10_44 C11_44 110.0(6) . . ?
O9_44 C10_44 C11_44 113.1(5) . . ?
O16_44 C12_44 C7_44 109.7(5) . . ?
O16_44 C12_44 C11_44 103.1(5) . . ?
C7_44 C12_44 C11_44 116.4(5) . . ?
O18_44 C11_44 C10_44 108.9(5) . . ?
O18_44 C11_44 C12_44 107.2(5) . . ?
C10_44 C11_44 C12_44 100.9(6) . . ?
C4_1 O1_20 C1_20 118.0(6) . . ?
O1_20 C1_20 C2_20 123.2(9) . . ?
O1_20 C1_20 C5_20 101.7(11) . . ?
C1_20 C2_20 C4_20 114.7(10) . . ?
C1_20 C2_20 C3_20 104.8(12) . . ?
C4_20 C2_20 C3_20 112.0(12) . . ?
C7_20 C5_20 C6_20 108(3) . . ?
C7_20 C5_20 C1_20 115(3) . . ?
C6_20 C5_20 C1_20 102.0(18) . . ?

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
C10_1 N1_1 C2_1 C3_1 0.1(8) . . . . ?
C10_1 N1_1 C2_1 C4_42 -178.5(5) . . . . ?
N1_1 C2_1 C3_1 C4_1 -3.7(8) . . . . ?
C4_42 C2_1 C3_1 C4_1 174.9(5) . . . . ?
C2_1 C3_1 C4_1 O1_20 -176.1(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 2.3(8) . . . . ?
O1_20 C4_1 C5_1 C6_1 -1.1(9) . . . . ?
C3_1 C4_1 C5_1 C6_1 -179.7(6) . . . . ?
O1_20 C4_1 C5_1 C10_1 -179.2(5) . . . . ?
C3_1 C4_1 C5_1 C10_1 2.2(9) . . . . ?
C4_1 C5_1 C6_1 C7_1 178.3(7) . . . . ?
C10_1 C5_1 C6_1 C7_1 -3.6(11) . . . . ?
C5_1 C6_1 C7_1 C8_1 3.2(13) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.6(13) . . . . ?
C7_1 C8_1 C9_1 C10_1 -4.0(11) . . . . ?
C7_1 C8_1 C9_1 N1_42 174.6(7) . . . . ?
C2_1 N1_1 C10_1 C9_1 -179.8(5) . . . . ?
C2_1 N1_1 C10_1 C5_1 4.8(8) . . . . ?
C8_1 C9_1 C10_1 N1_1 -172.2(6) . . . . ?
N1_42 C9_1 C10_1 N1_1 9.2(8) . . . . ?
C8_1 C9_1 C10_1 C5_1 3.4(9) . . . . ?
N1_42 C9_1 C10_1 C5_1 -175.2(5) . . . . ?
C4_1 C5_1 C10_1 N1_1 -6.0(8) . . . . ?
C6_1 C5_1 C10_1 N1_1 175.8(6) . . . . ?
C4_1 C5_1 C10_1 C9_1 178.4(5) . . . . ?
C6_1 C5_1 C10_1 C9_1 0.2(8) . . . . ?
C10_2 N1_2 C2_2 C3_2 6.4(8) . . . . ?
C10_2 N1_2 C2_2 C7_42 -177.3(4) . . . . ?
N1_2 C2_2 C3_2 C4_2 -6.6(9) . . . . ?
C7_42 C2_2 C3_2 C4_2 177.3(5) . . . . ?
C2_2 C3_2 C4_2 O1_21 178.4(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.4(8) . . . . ?
O1_21 C4_2 C5_2 C6_2 4.5(8) . . . . ?
C3_2 C4_2 C5_2 C6_2 -178.2(5) . . . . ?
O1_21 C4_2 C5_2 C10_2 -174.3(5) . . . . ?
C3_2 C4_2 C5_2 C10_2 3.0(8) . . . . ?
C10_2 C5_2 C6_2 C7_2 0.3(8) . . . . ?
C4_2 C5_2 C6_2 C7_2 -178.5(6) . . . . ?
C5_2 C6_2 C7_2 C8_2 3.6(9) . . . . ?
C6_2 C7_2 C8_2 C9_2 -3.2(9) . . . . ?
C7_2 C8_2 C9_2 N6_42 175.0(5) . . . . ?
C7_2 C8_2 C9_2 C10_2 -1.1(8) . . . . ?
C2_2 N1_2 C10_2 C5_2 -1.3(7) . . . . ?
C2_2 N1_2 C10_2 C9_2 -178.8(5) . . . . ?
C6_2 C5_2 C10_2 N1_2 177.9(5) . . . . ?
C4_2 C5_2 C10_2 N1_2 -3.2(7) . . . . ?
C6_2 C5_2 C10_2 C9_2 -4.6(8) . . . . ?
C4_2 C5_2 C10_2 C9_2 174.3(5) . . . . ?
C8_2 C9_2 C10_2 N1_2 -177.4(5) . . . . ?
N6_42 C9_2 C10_2 N1_2 6.1(7) . . . . ?
C8_2 C9_2 C10_2 C5_2 5.0(8) . . . . ?
N6_42 C9_2 C10_2 C5_2 -171.5(5) . . . . ?
C6_3 N1_3 C2_3 C3_3 1.7(8) . . . . ?
C6_3 N1_3 C2_3 C10_42 -177.7(4) . . . . ?
N1_3 C2_3 C3_3 C4_3 -2.8(8) . . . . ?
C10_42 C2_3 C3_3 C4_3 176.6(5) . . . . ?
C2_3 C3_3 C4_3 O1_22 -178.8(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.9(8) . . . . ?
O1_22 C4_3 C5_3 C10_3 1.3(9) . . . . ?
C3_3 C4_3 C5_3 C10_3 -179.4(6) . . . . ?
O1_22 C4_3 C5_3 C6_3 -179.5(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.2(8) . . . . ?
C2_3 N1_3 C6_3 C7_3 -177.0(5) . . . . ?
C2_3 N1_3 C6_3 C5_3 0.3(7) . . . . ?
C10_3 C5_3 C6_3 N1_3 178.3(5) . . . . ?
C4_3 C5_3 C6_3 N1_3 -1.0(8) . . . . ?
C10_3 C5_3 C6_3 C7_3 -4.5(8) . . . . ?
C4_3 C5_3 C6_3 C7_3 176.3(5) . . . . ?
N1_3 C6_3 C7_3 C8_3 -177.8(5) . . . . ?
C5_3 C6_3 C7_3 C8_3 4.9(8) . . . . ?
N1_3 C6_3 C7_3 N9_42 3.9(7) . . . . ?
C5_3 C6_3 C7_3 N9_42 -173.4(5) . . . . ?
C6_3 C7_3 C8_3 C9_3 -2.0(9) . . . . ?
N9_42 C7_3 C8_3 C9_3 176.1(6) . . . . ?
C7_3 C8_3 C9_3 C10_3 -1.3(9) . . . . ?
C8_3 C9_3 C10_3 C5_3 1.7(9) . . . . ?
C4_3 C5_3 C10_3 C9_3 -179.5(6) . . . . ?
C6_3 C5_3 C10_3 C9_3 1.3(9) . . . . ?
C6_4 N1_4 C2_4 N12_42 -178.0(4) . . . . ?
C6_4 N1_4 C2_4 C3_4 0.9(7) . . . . ?
N1_4 C2_4 C3_4 C4_4 -1.0(8) . . . . ?
N12_42 C2_4 C3_4 C4_4 177.7(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.5(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.1(8) . . . . ?
C2_4 N1_4 C6_4 N13_42 179.7(4) . . . . ?
C2_4 N1_4 C6_4 C5_4 -0.1(8) . . . . ?
C4_4 C5_4 C6_4 N1_4 -0.4(8) . . . . ?
C4_4 C5_4 C6_4 N13_42 179.8(5) . . . . ?
C6_5 N1_5 C2_5 C3_5 0.7(8) . . . . ?
C6_5 N1_5 C2_5 C14_42 -177.2(4) . . . . ?
N1_5 C2_5 C3_5 C4_5 -1.4(8) . . . . ?
C14_42 C2_5 C3_5 C4_5 176.4(5) . . . . ?
C2_5 C3_5 C4_5 O1_23 -179.3(5) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.2(8) . . . . ?
O1_23 C4_5 C5_5 C10_5 -0.4(8) . . . . ?
C3_5 C4_5 C5_5 C10_5 -179.6(5) . . . . ?
O1_23 C4_5 C5_5 C6_5 -178.6(5) . . . . ?
C3_5 C4_5 C5_5 C6_5 2.3(8) . . . . ?
C2_5 N1_5 C6_5 N7_5 179.6(5) . . . . ?
C2_5 N1_5 C6_5 C5_5 1.6(7) . . . . ?
C10_5 C5_5 C6_5 N7_5 0.7(8) . . . . ?
C4_5 C5_5 C6_5 N7_5 179.1(5) . . . . ?
C10_5 C5_5 C6_5 N1_5 178.6(5) . . . . ?
C4_5 C5_5 C6_5 N1_5 -3.1(8) . . . . ?
N1_5 C6_5 N7_5 C8_5 -179.0(5) . . . . ?
C5_5 C6_5 N7_5 C8_5 -1.0(8) . . . . ?
C6_5 N7_5 C8_5 N16_42 -179.8(5) . . . . ?
C6_5 N7_5 C8_5 C9_5 0.7(8) . . . . ?
N7_5 C8_5 C9_5 C10_5 -0.2(9) . . . . ?
N16_42 C8_5 C9_5 C10_5 -179.7(5) . . . . ?
C8_5 C9_5 C10_5 C5_5 0.0(8) . . . . ?
C6_5 C5_5 C10_5 C9_5 -0.2(8) . . . . ?
C4_5 C5_5 C10_5 C9_5 -178.4(5) . . . . ?
C6_6 N1_6 C2_6 C3_6 -1.7(9) . . . . ?
C6_6 N1_6 C2_6 C17_42 -179.6(5) . . . . ?
N1_6 C2_6 C3_6 C4_6 1.6(10) . . . . ?
C17_42 C2_6 C3_6 C4_6 179.4(6) . . . . ?
C2_6 C3_6 C4_6 O1_24 -178.8(6) . . . . ?
C2_6 C3_6 C4_6 C5_6 -1.3(9) . . . . ?
C3_6 C4_6 C5_6 C10_6 -179.6(6) . . . . ?
O1_24 C4_6 C5_6 C10_6 -1.8(10) . . . . ?
C3_6 C4_6 C5_6 C6_6 1.3(9) . . . . ?
O1_24 C4_6 C5_6 C6_6 179.1(6) . . . . ?
C2_6 N1_6 C6_6 N7_6 179.0(5) . . . . ?
C2_6 N1_6 C6_6 C5_6 1.7(9) . . . . ?
C10_6 C5_6 C6_6 N7_6 2.3(9) . . . . ?
C4_6 C5_6 C6_6 N7_6 -178.7(6) . . . . ?
C10_6 C5_6 C6_6 N1_6 179.3(6) . . . . ?
C4_6 C5_6 C6_6 N1_6 -1.6(9) . . . . ?
N1_6 C6_6 N7_6 C8_6 178.9(5) . . . . ?
C5_6 C6_6 N7_6 C8_6 -3.8(9) . . . . ?
C6_6 N7_6 C8_6 N19_42 178.5(5) . . . . ?
C6_6 N7_6 C8_6 C9_6 4.5(9) . . . . ?
N7_6 C8_6 C9_6 C10_6 -3.7(10) . . . . ?
N19_42 C8_6 C9_6 C10_6 -177.1(6) . . . . ?
C8_6 C9_6 C10_6 C5_6 2.0(10) . . . . ?
C6_6 C5_6 C10_6 C9_6 -1.4(10) . . . . ?
C4_6 C5_6 C10_6 C9_6 179.6(7) . . . . ?
C6_7 N1_7 C2_7 C3_7 -0.8(9) . . . . ?
C6_7 N1_7 C2_7 C20_42 178.3(5) . . . . ?
N1_7 C2_7 C3_7 C4_7 2.2(11) . . . . ?
C20_42 C2_7 C3_7 C4_7 -176.8(6) . . . . ?
C2_7 C3_7 C4_7 O1_25 -177.6(7) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.8(10) . . . . ?
O1_25 C4_7 C5_7 C6_7 175.5(6) . . . . ?
C3_7 C4_7 C5_7 C6_7 -1.7(9) . . . . ?
O1_25 C4_7 C5_7 C10_7 -1.5(10) . . . . ?
C3_7 C4_7 C5_7 C10_7 -178.7(7) . . . . ?
C2_7 N1_7 C6_7 N7_7 178.0(5) . . . . ?
C2_7 N1_7 C6_7 C5_7 -2.2(8) . . . . ?
C10_7 C5_7 C6_7 N1_7 -179.6(6) . . . . ?
C4_7 C5_7 C6_7 N1_7 3.4(9) . . . . ?
C10_7 C5_7 C6_7 N7_7 0.3(9) . . . . ?
C4_7 C5_7 C6_7 N7_7 -176.8(5) . . . . ?
N1_7 C6_7 N7_7 O11_7 -1.7(7) . . . . ?
C5_7 C6_7 N7_7 O11_7 178.5(5) . . . . ?
N1_7 C6_7 N7_7 C8_7 -179.1(5) . . . . ?
C5_7 C6_7 N7_7 C8_7 1.0(8) . . . . ?
O11_7 N7_7 C8_7 N22_42 0.7(7) . . . . ?
C6_7 N7_7 C8_7 N22_42 178.2(5) . . . . ?
O11_7 N7_7 C8_7 C9_7 179.8(5) . . . . ?
C6_7 N7_7 C8_7 C9_7 -2.6(8) . . . . ?
N22_42 C8_7 C9_7 C10_7 -178.0(6) . . . . ?
N7_7 C8_7 C9_7 C10_7 3.0(9) . . . . ?
C8_7 C9_7 C10_7 C5_7 -1.7(9) . . . . ?
C6_7 C5_7 C10_7 C9_7 0.1(9) . . . . ?
C4_7 C5_7 C10_7 C9_7 177.0(6) . . . . ?
C6_8 N1_8 C2_8 C3_8 -2.2(8) . . . . ?
C6_8 N1_8 C2_8 C23_42 -179.8(4) . . . . ?
N1_8 C2_8 C3_8 C4_8 -0.2(9) . . . . ?
C23_42 C2_8 C3_8 C4_8 177.3(5) . . . . ?
C2_8 C3_8 C4_8 O1_26 -177.2(6) . . . . ?
C2_8 C3_8 C4_8 C5_8 2.9(9) . . . . ?
C3_8 C4_8 C5_8 C6_8 -3.1(8) . . . . ?
O1_26 C4_8 C5_8 C6_8 177.0(5) . . . . ?
C3_8 C4_8 C5_8 C10_8 177.2(5) . . . . ?
O1_26 C4_8 C5_8 C10_8 -2.8(8) . . . . ?
C2_8 N1_8 C6_8 C7_8 -176.6(5) . . . . ?
C2_8 N1_8 C6_8 C5_8 2.0(7) . . . . ?
C10_8 C5_8 C6_8 N1_8 -179.6(5) . . . . ?
C4_8 C5_8 C6_8 N1_8 0.6(7) . . . . ?
C10_8 C5_8 C6_8 C7_8 -1.1(7) . . . . ?
C4_8 C5_8 C6_8 C7_8 179.2(5) . . . . ?
N1_8 C6_8 C7_8 C8_8 177.5(5) . . . . ?
C5_8 C6_8 C7_8 C8_8 -1.2(7) . . . . ?
C6_8 C7_8 C8_8 C9_8 3.1(7) . . . . ?
C6_8 C7_8 C8_8 C25_42 -177.7(5) . . . . ?
C7_8 C8_8 C9_8 C10_8 -2.9(7) . . . . ?
C25_42 C8_8 C9_8 C10_8 178.0(5) . . . . ?
C7_8 C8_8 C9_8 O1_27 177.2(4) . . . . ?
C25_42 C8_8 C9_8 O1_27 -1.9(7) . . . . ?
O1_27 C9_8 C10_8 C5_8 -179.4(5) . . . . ?
C8_8 C9_8 C10_8 C5_8 0.7(8) . . . . ?
C6_8 C5_8 C10_8 C9_8 1.2(8) . . . . ?
C4_8 C5_8 C10_8 C9_8 -179.0(5) . . . . ?
C6_9 N1_9 C2_9 C3_9 -2.7(7) . . . . ?
C6_9 N1_9 C2_9 C29_42 179.9(4) . . . . ?
N1_9 C2_9 C3_9 C4_9 2.0(8) . . . . ?
C29_42 C2_9 C3_9 C4_9 179.3(5) . . . . ?
C2_9 C3_9 C4_9 O1_28 179.0(5) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.6(8) . . . . ?
O1_28 C4_9 C5_9 C10_9 -1.2(7) . . . . ?
C3_9 C4_9 C5_9 C10_9 178.4(5) . . . . ?
O1_28 C4_9 C5_9 C6_9 -179.4(4) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.2(7) . . . . ?
C2_9 N1_9 C6_9 C7_9 -179.1(4) . . . . ?
C2_9 N1_9 C6_9 C5_9 2.1(7) . . . . ?
C10_9 C5_9 C6_9 N1_9 -179.3(5) . . . . ?
C4_9 C5_9 C6_9 N1_9 -0.9(7) . . . . ?
C10_9 C5_9 C6_9 C7_9 2.0(7) . . . . ?
C4_9 C5_9 C6_9 C7_9 -179.6(5) . . . . ?
N1_9 C6_9 C7_9 C8_9 -179.9(4) . . . . ?
C5_9 C6_9 C7_9 C8_9 -1.1(7) . . . . ?
C6_9 C7_9 C8_9 N14_9 -179.0(4) . . . . ?
C6_9 C7_9 C8_9 C9_9 0.6(7) . . . . ?
C7_9 C8_9 C9_9 C10_9 -1.0(7) . . . . ?
N14_9 C8_9 C9_9 C10_9 178.6(4) . . . . ?
C7_9 C8_9 C9_9 C11_9 -178.4(5) . . . . ?
N14_9 C8_9 C9_9 C11_9 1.1(7) . . . . ?
C4_9 C5_9 C10_9 C9_9 179.3(5) . . . . ?
C6_9 C5_9 C10_9 C9_9 -2.5(7) . . . . ?
C8_9 C9_9 C10_9 C5_9 2.0(7) . . . . ?
C11_9 C9_9 C10_9 C5_9 179.3(5) . . . . ?
C10_9 C9_9 C11_9 C12_9 178.4(5) . . . . ?
C8_9 C9_9 C11_9 C12_9 -4.3(7) . . . . ?
C10_9 C9_9 C11_9 O1_29 -2.6(7) . . . . ?
C8_9 C9_9 C11_9 O1_29 174.7(4) . . . . ?
O1_29 C11_9 C12_9 C13_9 -174.3(5) . . . . ?
C9_9 C11_9 C12_9 C13_9 4.6(8) . . . . ?
C7_9 C8_9 N14_9 C13_9 -178.8(5) . . . . ?
C9_9 C8_9 N14_9 C13_9 1.6(7) . . . . ?
C8_9 N14_9 C13_9 N31_42 -179.2(4) . . . . ?
C8_9 N14_9 C13_9 C12_9 -1.3(8) . . . . ?
C11_9 C12_9 C13_9 N14_9 -1.8(8) . . . . ?
C11_9 C12_9 C13_9 N31_42 175.8(5) . . . . ?
C6_10 N1_10 C2_10 C3_10 -1.3(13) . . . . ?
C6_10 N1_10 C2_10 C32_42 -179.9(6) . . . . ?
N1_10 C2_10 C3_10 C3_30 -2.3(17) . . . . ?
C32_42 C2_10 C3_10 C3_30 176.3(11) . . . . ?
C2_10 N1_10 C6_10 C7_10 179.2(7) . . . . ?
C2_10 N1_10 C6_10 C5_10 2.8(11) . . . . ?
C3_30 C5_10 C6_10 N1_10 -1.0(16) . . . . ?
C10_10 C5_10 C6_10 N1_10 178.5(8) . . . . ?
C3_30 C5_10 C6_10 C7_10 -177.2(11) . . . . ?
C10_10 C5_10 C6_10 C7_10 2.2(14) . . . . ?
N1_10 C6_10 C7_10 C8_10 -178.3(7) . . . . ?
C5_10 C6_10 C7_10 C8_10 -1.9(12) . . . . ?
C6_10 C7_10 C8_10 N14_10 -179.8(7) . . . . ?
C6_10 C7_10 C8_10 C9_10 3.7(11) . . . . ?
N14_10 C8_10 C9_10 C10_10 177.2(9) . . . . ?
C7_10 C8_10 C9_10 C10_10 -6.4(14) . . . . ?
N14_10 C8_10 C9_10 C11_10 2.0(13) . . . . ?
C7_10 C8_10 C9_10 C11_10 178.3(8) . . . . ?
C11_10 C9_10 C10_10 C5_10 -178.0(10) . . . . ?
C8_10 C9_10 C10_10 C5_10 7.1(17) . . . . ?
C3_30 C5_10 C10_10 C9_10 174.5(13) . . . . ?
C6_10 C5_10 C10_10 C9_10 -4.9(17) . . . . ?
C10_10 C9_10 C11_10 O1_31 3.0(16) . . . . ?
C8_10 C9_10 C11_10 O1_31 178.2(9) . . . . ?
C10_10 C9_10 C11_10 C12_10 -175.3(11) . . . . ?
C8_10 C9_10 C11_10 C12_10 -0.1(15) . . . . ?
O1_31 C11_10 C12_10 C13_10 -178.9(9) . . . . ?
C9_10 C11_10 C12_10 C13_10 -0.7(15) . . . . ?
C11_10 C12_10 C13_10 N14_10 -0.2(13) . . . . ?
C11_10 C12_10 C13_10 C34_42 -178.2(8) . . . . ?
C12_10 C13_10 N14_10 C8_10 2.0(11) . . . . ?
C34_42 C13_10 N14_10 C8_10 180.0(6) . . . . ?
C7_10 C8_10 N14_10 C13_10 -179.3(6) . . . . ?
C9_10 C8_10 N14_10 C13_10 -2.9(11) . . . . ?
C6_11 N1_11 C2_11 C3_11 -0.8(10) . . . . ?
C6_11 N1_11 C2_11 N36_42 179.8(5) . . . . ?
N1_11 C2_11 C3_11 C4_11 0.8(12) . . . . ?
N36_42 C2_11 C3_11 C4_11 -179.8(7) . . . . ?
C2_11 C3_11 C4_11 O1_32 -176.8(9) . . . . ?
C2_11 C3_11 C4_11 C5_11 -1.2(13) . . . . ?
C3_11 C4_11 C5_11 C10_11 -179.6(8) . . . . ?
O1_32 C4_11 C5_11 C10_11 -3.4(12) . . . . ?
C3_11 C4_11 C5_11 C6_11 1.7(11) . . . . ?
O1_32 C4_11 C5_11 C6_11 177.9(7) . . . . ?
C2_11 N1_11 C6_11 C7_11 -179.7(6) . . . . ?
C2_11 N1_11 C6_11 C5_11 1.3(9) . . . . ?
C10_11 C5_11 C6_11 C7_11 0.5(10) . . . . ?
C4_11 C5_11 C6_11 C7_11 179.3(6) . . . . ?
C10_11 C5_11 C6_11 N1_11 179.5(6) . . . . ?
C4_11 C5_11 C6_11 N1_11 -1.7(10) . . . . ?
N1_11 C6_11 C7_11 C8_11 -179.7(5) . . . . ?
C5_11 C6_11 C7_11 C8_11 -0.7(9) . . . . ?
C6_11 C7_11 C8_11 N14_11 -179.6(5) . . . . ?
C6_11 C7_11 C8_11 C9_11 1.4(9) . . . . ?
C7_11 C8_11 C9_11 C10_11 -1.9(9) . . . . ?
N14_11 C8_11 C9_11 C10_11 179.1(6) . . . . ?
C7_11 C8_11 C9_11 C11_11 178.0(6) . . . . ?
N14_11 C8_11 C9_11 C11_11 -1.1(9) . . . . ?
C6_11 C5_11 C10_11 C9_11 -1.1(11) . . . . ?
C4_11 C5_11 C10_11 C9_11 -179.7(7) . . . . ?
C8_11 C9_11 C10_11 C5_11 1.7(10) . . . . ?
C11_11 C9_11 C10_11 C5_11 -178.1(7) . . . . ?
C10_11 C9_11 C11_11 O1_33 3.5(9) . . . . ?
C8_11 C9_11 C11_11 O1_33 -176.3(6) . . . . ?
C10_11 C9_11 C11_11 C12_11 -179.1(7) . . . . ?
C8_11 C9_11 C11_11 C12_11 1.1(9) . . . . ?
O1_33 C11_11 C12_11 C13_11 177.9(6) . . . . ?
C9_11 C11_11 C12_11 C13_11 0.8(10) . . . . ?
C11_11 C12_11 C13_11 N14_11 -3.1(10) . . . . ?
C11_11 C12_11 C13_11 C37_42 179.2(6) . . . . ?
C12_11 C13_11 N14_11 C8_11 3.2(9) . . . . ?
C37_42 C13_11 N14_11 C8_11 -179.1(5) . . . . ?
C7_11 C8_11 N14_11 C13_11 -180.0(5) . . . . ?
C9_11 C8_11 N14_11 C13_11 -1.0(8) . . . . ?
C6_12 N1_12 C2_12 C3_12 -0.1(9) . . . . ?
C6_12 N1_12 C2_12 C43_42 -179.2(5) . . . . ?
N1_12 C2_12 C3_12 C4_12 -0.9(10) . . . . ?
C43_42 C2_12 C3_12 C4_12 178.2(6) . . . . ?
C2_12 C3_12 C4_12 O1_35 -179.4(6) . . . . ?
C2_12 C3_12 C4_12 C5_12 0.3(10) . . . . ?
O1_35 C4_12 C5_12 C10_12 0.7(9) . . . . ?
C3_12 C4_12 C5_12 C10_12 -179.1(6) . . . . ?
O1_35 C4_12 C5_12 C6_12 -179.2(5) . . . . ?
C3_12 C4_12 C5_12 C6_12 1.0(9) . . . . ?
C2_12 N1_12 C6_12 C7_12 -177.2(5) . . . . ?
C2_12 N1_12 C6_12 C5_12 1.7(8) . . . . ?
C10_12 C5_12 C6_12 N1_12 178.0(6) . . . . ?
C4_12 C5_12 C6_12 N1_12 -2.1(8) . . . . ?
C10_12 C5_12 C6_12 C7_12 -3.2(8) . . . . ?
C4_12 C5_12 C6_12 C7_12 176.7(5) . . . . ?
N1_12 C6_12 C7_12 C8_12 179.4(5) . . . . ?
C5_12 C6_12 C7_12 C8_12 0.5(8) . . . . ?
C6_12 C7_12 C8_12 C9_12 2.7(8) . . . . ?
C6_12 C7_12 C8_12 C41_42 -176.1(5) . . . . ?
C7_12 C8_12 C9_12 O1_34 176.6(5) . . . . ?
C41_42 C8_12 C9_12 O1_34 -4.8(9) . . . . ?
C7_12 C8_12 C9_12 C10_12 -3.4(9) . . . . ?
C41_42 C8_12 C9_12 C10_12 175.2(6) . . . . ?
O1_34 C9_12 C10_12 C5_12 -179.2(6) . . . . ?
C8_12 C9_12 C10_12 C5_12 0.7(10) . . . . ?
C4_12 C5_12 C10_12 C9_12 -177.3(6) . . . . ?
C6_12 C5_12 C10_12 C9_12 2.6(9) . . . . ?
C6_13 N1_13 C2_13 C3_13 -0.1(8) . . . . ?
C6_13 N1_13 C2_13 C46_42 -179.2(5) . . . . ?
N1_13 C2_13 C3_13 C4_13 0.2(9) . . . . ?
C46_42 C2_13 C3_13 C4_13 179.4(5) . . . . ?
C2_13 C3_13 C4_13 O1_36 -178.4(6) . . . . ?
C2_13 C3_13 C4_13 C5_13 -0.4(9) . . . . ?
O1_36 C4_13 C5_13 C6_13 178.7(5) . . . . ?
C3_13 C4_13 C5_13 C6_13 0.5(8) . . . . ?
O1_36 C4_13 C5_13 C10_13 -0.3(9) . . . . ?
C3_13 C4_13 C5_13 C10_13 -178.5(6) . . . . ?
C2_13 N1_13 C6_13 N7_13 -177.0(5) . . . . ?
C2_13 N1_13 C6_13 C5_13 0.2(8) . . . . ?
C4_13 C5_13 C6_13 N1_13 -0.4(9) . . . . ?
C10_13 C5_13 C6_13 N1_13 178.6(6) . . . . ?
C4_13 C5_13 C6_13 N7_13 176.8(5) . . . . ?
C10_13 C5_13 C6_13 N7_13 -4.2(8) . . . . ?
N1_13 C6_13 N7_13 O11_13 -1.3(7) . . . . ?
C5_13 C6_13 N7_13 O11_13 -178.6(5) . . . . ?
N1_13 C6_13 N7_13 C8_13 177.6(5) . . . . ?
C5_13 C6_13 N7_13 C8_13 0.2(8) . . . . ?
O11_13 N7_13 C8_13 N45_42 2.9(7) . . . . ?
C6_13 N7_13 C8_13 N45_42 -175.9(5) . . . . ?
O11_13 N7_13 C8_13 C9_13 -177.4(5) . . . . ?
C6_13 N7_13 C8_13 C9_13 3.7(9) . . . . ?
N7_13 C8_13 C9_13 C10_13 -3.6(10) . . . . ?
N45_42 C8_13 C9_13 C10_13 175.9(6) . . . . ?
C8_13 C9_13 C10_13 C5_13 -0.4(10) . . . . ?
C6_13 C5_13 C10_13 C9_13 4.3(9) . . . . ?
C4_13 C5_13 C10_13 C9_13 -176.8(6) . . . . ?
C6_14 N1_14 C2_14 N48_42 175.5(5) . . . . ?
C6_14 N1_14 C2_14 C3_14 -2.8(10) . . . . ?
N1_14 C2_14 C3_14 C4_14 2.3(10) . . . . ?
N48_42 C2_14 C3_14 C4_14 -176.0(6) . . . . ?
C2_14 C3_14 C4_14 C5_14 0.8(12) . . . . ?
C3_14 C4_14 C5_14 C10_14 176.0(9) . . . . ?
C3_14 C4_14 C5_14 C6_14 -2.8(13) . . . . ?
C2_14 N1_14 C6_14 N7_14 -177.9(6) . . . . ?
C2_14 N1_14 C6_14 C5_14 0.4(10) . . . . ?
C10_14 C5_14 C6_14 N7_14 1.5(12) . . . . ?
C4_14 C5_14 C6_14 N7_14 -179.6(7) . . . . ?
C10_14 C5_14 C6_14 N1_14 -176.6(7) . . . . ?
C4_14 C5_14 C6_14 N1_14 2.2(11) . . . . ?
N1_14 C6_14 N7_14 C8_14 175.9(6) . . . . ?
C5_14 C6_14 N7_14 C8_14 -2.5(11) . . . . ?
C6_14 N7_14 C8_14 C9_14 1.8(12) . . . . ?
C6_14 N7_14 C8_14 C49_42 -176.5(7) . . . . ?
N7_14 C8_14 C9_14 C10_14 -0.1(15) . . . . ?
C49_42 C8_14 C9_14 C10_14 178.1(9) . . . . ?
C8_14 C9_14 C10_14 C5_14 -1.1(15) . . . . ?
C8_14 C9_14 C10_14 O1_37 -176.7(9) . . . . ?
C4_14 C5_14 C10_14 C9_14 -178.4(10) . . . . ?
C6_14 C5_14 C10_14 C9_14 0.4(13) . . . . ?
C4_14 C5_14 C10_14 O1_37 -2.2(13) . . . . ?
C6_14 C5_14 C10_14 O1_37 176.6(7) . . . . ?
C6_15 N1_15 C2_15 C3_15 -2.6(12) . . . . ?
C6_15 N1_15 C2_15 N51_42 177.4(7) . . . . ?
N1_15 C2_15 C3_15 C4_15 1.6(13) . . . . ?
N51_42 C2_15 C3_15 C4_15 -178.4(7) . . . . ?
C2_15 C3_15 C4_15 C5_15 0.1(12) . . . . ?
C3_15 C4_15 C5_15 C10_15 178.7(8) . . . . ?
C3_15 C4_15 C5_15 C6_15 -0.6(12) . . . . ?
C2_15 N1_15 C6_15 N7_15 -178.9(7) . . . . ?
C2_15 N1_15 C6_15 C5_15 2.0(11) . . . . ?
C4_15 C5_15 C6_15 N1_15 -0.4(12) . . . . ?
C10_15 C5_15 C6_15 N1_15 -179.7(7) . . . . ?
C4_15 C5_15 C6_15 N7_15 -179.5(7) . . . . ?
C10_15 C5_15 C6_15 N7_15 1.1(12) . . . . ?
N1_15 C6_15 N7_15 C8_15 179.6(6) . . . . ?
C5_15 C6_15 N7_15 C8_15 -1.2(10) . . . . ?
C6_15 N7_15 C8_15 C9_15 0.3(11) . . . . ?
C6_15 N7_15 C8_15 C52_42 -176.8(7) . . . . ?
N7_15 C8_15 C9_15 C10_15 0.7(13) . . . . ?
C52_42 C8_15 C9_15 C10_15 177.9(8) . . . . ?
C8_15 C9_15 C10_15 O1_38 178.4(8) . . . . ?
C8_15 C9_15 C10_15 C5_15 -0.7(13) . . . . ?
C4_15 C5_15 C10_15 O1_38 1.4(12) . . . . ?
C6_15 C5_15 C10_15 O1_38 -179.4(7) . . . . ?
C4_15 C5_15 C10_15 C9_15 -179.4(8) . . . . ?
C6_15 C5_15 C10_15 C9_15 -0.1(12) . . . . ?
C6_16 N1_16 C2_16 C3_16 0.7(9) . . . . ?
C6_16 N1_16 C2_16 N54_42 -178.3(5) . . . . ?
N1_16 C2_16 C3_16 C4_16 -1.4(10) . . . . ?
N54_42 C2_16 C3_16 C4_16 177.4(6) . . . . ?
C2_16 C3_16 C4_16 C5_16 0.5(9) . . . . ?
C3_16 C4_16 C5_16 C6_16 1.1(9) . . . . ?
C2_16 N1_16 C6_16 C5_16 1.0(9) . . . . ?
C2_16 N1_16 C6_16 N55_42 -176.0(5) . . . . ?
C4_16 C5_16 C6_16 N1_16 -1.9(9) . . . . ?
C4_16 C5_16 C6_16 N55_42 174.8(5) . . . . ?
C6_17 N1_17 C2_17 C3_17 3.3(7) . . . . ?
C6_17 N1_17 C2_17 C56_42 -176.6(4) . . . . ?
N1_17 C2_17 C3_17 C4_17 -3.2(9) . . . . ?
C56_42 C2_17 C3_17 C4_17 176.7(5) . . . . ?
C2_17 C3_17 C4_17 O1_39 179.1(6) . . . . ?
C2_17 C3_17 C4_17 C5_17 0.1(8) . . . . ?
O1_39 C4_17 C5_17 C6_17 -176.6(5) . . . . ?
C3_17 C4_17 C5_17 C6_17 2.5(8) . . . . ?
O1_39 C4_17 C5_17 C10_17 3.4(9) . . . . ?
C3_17 C4_17 C5_17 C10_17 -177.5(6) . . . . ?
C2_17 N1_17 C6_17 C5_17 -0.4(7) . . . . ?
C2_17 N1_17 C6_17 C7_17 -179.7(5) . . . . ?
C4_17 C5_17 C6_17 N1_17 -2.5(8) . . . . ?
C10_17 C5_17 C6_17 N1_17 177.5(5) . . . . ?
C4_17 C5_17 C6_17 C7_17 176.8(5) . . . . ?
C10_17 C5_17 C6_17 C7_17 -3.2(8) . . . . ?
N1_17 C6_17 C7_17 C8_17 -175.5(5) . . . . ?
C5_17 C6_17 C7_17 C8_17 5.2(8) . . . . ?
N1_17 C6_17 C7_17 N60_42 5.9(7) . . . . ?
C5_17 C6_17 C7_17 N60_42 -173.4(5) . . . . ?
N60_42 C7_17 C8_17 C9_17 176.0(6) . . . . ?
C6_17 C7_17 C8_17 C9_17 -2.5(8) . . . . ?
C7_17 C8_17 C9_17 C10_17 -2.3(10) . . . . ?
C8_17 C9_17 C10_17 C5_17 4.3(10) . . . . ?
C6_17 C5_17 C10_17 C9_17 -1.6(9) . . . . ?
C4_17 C5_17 C10_17 C9_17 178.4(6) . . . . ?
C16_18 N11_18 C12_18 C13_18 0.6(9) . . . . ?
C16_18 N11_18 C12_18 C58_42 -178.1(5) . . . . ?
N11_18 C12_18 C13_18 C14_18 -1.6(9) . . . . ?
C58_42 C12_18 C13_18 C14_18 177.2(6) . . . . ?
C12_18 C13_18 C14_18 O1_40 179.9(6) . . . . ?
C12_18 C13_18 C14_18 C15_18 -0.7(9) . . . . ?
O1_40 C14_18 C15_18 C20_18 -0.9(10) . . . . ?
C13_18 C14_18 C15_18 C20_18 179.5(7) . . . . ?
O1_40 C14_18 C15_18 C16_18 -176.9(5) . . . . ?
C13_18 C14_18 C15_18 C16_18 3.5(9) . . . . ?
C12_18 N11_18 C16_18 C17_18 -175.1(6) . . . . ?
C12_18 N11_18 C16_18 C15_18 2.5(8) . . . . ?
C20_18 C15_18 C16_18 N11_18 179.1(6) . . . . ?
C14_18 C15_18 C16_18 N11_18 -4.5(9) . . . . ?
C20_18 C15_18 C16_18 C17_18 -3.4(9) . . . . ?
C14_18 C15_18 C16_18 C17_18 173.0(6) . . . . ?
N11_18 C16_18 C17_18 N61_42 5.4(8) . . . . ?
C15_18 C16_18 C17_18 N61_42 -172.2(6) . . . . ?
N11_18 C16_18 C17_18 C18_18 -178.0(6) . . . . ?
C15_18 C16_18 C17_18 C18_18 4.4(9) . . . . ?
N61_42 C17_18 C18_18 C19_18 174.2(7) . . . . ?
C16_18 C17_18 C18_18 C19_18 -2.1(10) . . . . ?
C17_18 C18_18 C19_18 C20_18 -1.2(12) . . . . ?
C18_18 C19_18 C20_18 C15_18 2.2(13) . . . . ?
C14_18 C15_18 C20_18 C19_18 -175.9(7) . . . . ?
C16_18 C15_18 C20_18 C19_18 0.1(10) . . . . ?
C6_19 N1_19 C2_19 C3_19 -1.0(9) . . . . ?
C6_19 N1_19 C2_19 C62_42 -178.0(5) . . . . ?
N1_19 C2_19 C3_19 C4_19 -4.3(9) . . . . ?
C62_42 C2_19 C3_19 C4_19 172.8(5) . . . . ?
C2_19 C3_19 C4_19 C5_19 5.6(9) . . . . ?
C2_19 C3_19 C4_19 O1_41 -174.6(5) . . . . ?
C3_19 C4_19 C5_19 C10_19 178.5(6) . . . . ?
O1_41 C4_19 C5_19 C10_19 -1.3(9) . . . . ?
C3_19 C4_19 C5_19 C6_19 -2.2(9) . . . . ?
O1_41 C4_19 C5_19 C6_19 178.1(5) . . . . ?
C2_19 N1_19 C6_19 C7_19 -179.8(6) . . . . ?
C2_19 N1_19 C6_19 C5_19 4.8(8) . . . . ?
C4_19 C5_19 C6_19 N1_19 -3.4(8) . . . . ?
C10_19 C5_19 C6_19 N1_19 176.0(6) . . . . ?
C4_19 C5_19 C6_19 C7_19 -178.9(6) . . . . ?
C10_19 C5_19 C6_19 C7_19 0.5(9) . . . . ?
N1_19 C6_19 C7_19 C8_19 -173.4(6) . . . . ?
C5_19 C6_19 C7_19 C8_19 2.1(9) . . . . ?
N1_19 C6_19 C7_19 N64_42 9.1(9) . . . . ?
C5_19 C6_19 C7_19 N64_42 -175.4(5) . . . . ?
C6_19 C7_19 C8_19 C9_19 -1.8(10) . . . . ?
N64_42 C7_19 C8_19 C9_19 175.7(6) . . . . ?
C7_19 C8_19 C9_19 C10_19 -1.3(11) . . . . ?
C8_19 C9_19 C10_19 C5_19 3.9(12) . . . . ?
C4_19 C5_19 C10_19 C9_19 176.0(7) . . . . ?
C6_19 C5_19 C10_19 C9_19 -3.3(10) . . . . ?
C3_2 C4_2 O1_21 C2_21 -13.0(8) . . . . ?
C5_2 C4_2 O1_21 C2_21 164.1(5) . . . . ?
C4_2 O1_21 C2_21 C3_21 -170.7(6) . . . . ?
O1_21 C2_21 C3_21 C4_21 63.3(8) . . . . ?
O1_21 C2_21 C3_21 C5_21 -172.5(6) . . . . ?
C3_3 C4_3 O1_22 C2_22 -0.3(9) . . . . ?
C5_3 C4_3 O1_22 C2_22 179.1(6) . . . . ?
C4_3 O1_22 C2_22 C3_22 173.3(7) . . . . ?
O1_22 C2_22 C3_22 C5_22 -176.4(10) . . . . ?
O1_22 C2_22 C3_22 C4_22 -59.1(10) . . . . ?
C3_5 C4_5 O1_23 C2_23 -2.9(8) . . . . ?
C5_5 C4_5 O1_23 C2_23 178.0(5) . . . . ?
C4_5 O1_23 C2_23 C3_23 -178.9(5) . . . . ?
O1_23 C2_23 C3_23 C4_23 64.0(9) . . . . ?
O1_23 C2_23 C3_23 C5_23 -174.7(6) . . . . ?
C3_6 C4_6 O1_24 C2_24 8.9(10) . . . . ?
C5_6 C4_6 O1_24 C2_24 -168.8(6) . . . . ?
C4_6 O1_24 C2_24 C3_24 77.5(8) . . . . ?
O1_24 C2_24 C3_24 C4_24 -176.3(7) . . . . ?
O1_24 C2_24 C3_24 C5_24 62.2(8) . . . . ?
C3_7 C4_7 O1_25 C2_25 4.4(12) . . . . ?
C5_7 C4_7 O1_25 C2_25 -172.6(7) . . . . ?
C4_7 O1_25 C2_25 C3_25 178.6(9) . . . . ?
O1_25 C2_25 C3_25 C4_25 -63.0(11) . . . . ?
O1_25 C2_25 C3_25 C5_25 173.8(9) . . . . ?
C3_8 C4_8 O1_26 C2_26 -3.4(10) . . . . ?
C5_8 C4_8 O1_26 C2_26 176.5(6) . . . . ?
C4_8 O1_26 C2_26 C3_26 93.4(11) . . . . ?
O1_26 C2_26 C3_26 C5_26 -65.0(15) . . . . ?
O1_26 C2_26 C3_26 C4_26 156.9(12) . . . . ?
C10_8 C9_8 O1_27 C2_27 3.6(8) . . . . ?
C8_8 C9_8 O1_27 C2_27 -176.5(5) . . . . ?
C9_8 O1_27 C2_27 C3_27 170.6(5) . . . . ?
O1_27 C2_27 C3_27 C4_27 173.5(7) . . . . ?
O1_27 C2_27 C3_27 C5_27 -63.5(7) . . . . ?
C3_9 C4_9 O1_28 C2_28 1.9(9) . . . . ?
C5_9 C4_9 O1_28 C2_28 -178.5(5) . . . . ?
C4_9 O1_28 C2_28 C3_28 -176.4(11) . . . . ?
O1_28 C2_28 C3_28 C4_28 179.9(17) . . . . ?
O1_28 C2_28 C3_28 C5_28 -58(2) . . . . ?
C12_9 C11_9 O1_29 C2_29 13.2(8) . . . . ?
C9_9 C11_9 O1_29 C2_29 -165.8(5) . . . . ?
C11_9 O1_29 C2_29 C3_29 158.5(5) . . . . ?
O1_29 C2_29 C3_29 C5_29 63.2(7) . . . . ?
O1_29 C2_29 C3_29 C4_29 -173.6(5) . . . . ?
C2_10 C3_10 C3_30 O1_30 -170.9(13) . . . . ?
C2_10 C3_10 C3_30 C5_10 4(2) . . . . ?
C6_10 C5_10 C3_30 O1_30 172.7(12) . . . . ?
C10_10 C5_10 C3_30 O1_30 -7(2) . . . . ?
C6_10 C5_10 C3_30 C3_10 -3(2) . . . . ?
C10_10 C5_10 C3_30 C3_10 178.0(12) . . . . ?
C12_10 C11_10 O1_31 C2_31 -7.6(19) . . . . ?
C9_10 C11_10 O1_31 C2_31 174.1(13) . . . . ?
C11_10 O1_31 C2_31 C3_31 177.2(11) . . . . ?
O1_31 C2_31 C3_31 C5_31 74.7(17) . . . . ?
O1_31 C2_31 C3_31 C4_31 -58.4(18) . . . . ?
C3_11 C4_11 O1_32 C3 7.4(18) . . . . ?
C5_11 C4_11 O1_32 C3 -168.5(13) . . . . ?
C12_11 C11_11 O1_33 C2_33 -2.1(11) . . . . ?
C9_11 C11_11 O1_33 C2_33 175.0(8) . . . . ?
C11_11 O1_33 C2_33 C3_33 180.0(9) . . . . ?
O1_33 C2_33 C3_33 C4_33 -177.5(14) . . . . ?
O1_33 C2_33 C3_33 C5_33 67.2(17) . . . . ?
C10_12 C9_12 O1_34 C2_34 19.3(13) . . . . ?
C8_12 C9_12 O1_34 C2_34 -160.7(10) . . . . ?
C9_12 O1_34 C2_34 C3_34 155.6(9) . . . . ?
O1_34 C2_34 C3_34 C4_34 -165.4(14) . . . . ?
O1_34 C2_34 C3_34 C5_34 71.8(14) . . . . ?
C3_12 C4_12 O1_35 C2_35 0.4(11) . . . . ?
C5_12 C4_12 O1_35 C2_35 -179.4(6) . . . . ?
C4_12 O1_35 C2_35 C3_35 178.2(7) . . . . ?
O1_35 C2_35 C3_35 C5_35 173.5(9) . . . . ?
O1_35 C2_35 C3_35 C4_35 -60.1(13) . . . . ?
C3_13 C4_13 O1_36 C2_36 -7.5(10) . . . . ?
C5_13 C4_13 O1_36 C2_36 174.5(6) . . . . ?
C4_13 O1_36 C2_36 C3_36 -173.6(7) . . . . ?
O1_36 C2_36 C3_36 C5_36 79(3) . . . . ?
O1_36 C2_36 C3_36 C4_36 -65.1(12) . . . . ?
C9_14 C10_14 O1_37 C2_37 27.6(16) . . . . ?
C5_14 C10_14 O1_37 C2_37 -148.2(10) . . . . ?
C9_15 C10_15 O1_38 C2_38 -8.9(15) . . . . ?
C5_15 C10_15 O1_38 C2_38 170.3(10) . . . . ?
C10_15 O1_38 C2_38 C4_38 -161.6(14) . . . . ?
O1_38 C2_38 C4_38 C8_38 -170(2) . . . . ?
O1_38 C2_38 C4_38 C5_38 -59(3) . . . . ?
C3_17 C4_17 O1_39 C2_39 -1.5(10) . . . . ?
C5_17 C4_17 O1_39 C2_39 177.6(6) . . . . ?
C4_17 O1_39 C2_39 C3_39 175.0(8) . . . . ?
O1_39 C2_39 C3_39 C4_39 174.7(11) . . . . ?
O1_39 C2_39 C3_39 C5_39 -63.1(15) . . . . ?
C13_18 C14_18 O1_40 C2_40 -11.5(10) . . . . ?
C15_18 C14_18 O1_40 C2_40 169.0(6) . . . . ?
C14_18 O1_40 C2_40 C3_40 -170.6(7) . . . . ?
O1_40 C2_40 C3_40 C5_40 53.5(13) . . . . ?
O1_40 C2_40 C3_40 C4_40 -179.6(9) . . . . ?
C5_19 C4_19 O1_41 C2_41 -165.6(6) . . . . ?
C3_19 C4_19 O1_41 C2_41 14.7(9) . . . . ?
C4_19 O1_41 C2_41 C3_41 159.4(6) . . . . ?
O1_41 C2_41 C3_41 C4_41 64.6(10) . . . . ?
O1_41 C2_41 C3_41 C5_41 -60.9(10) . . . . ?
C10_1 C9_1 N1_42 O3_42 45.8(8) . . . . ?
C8_1 C9_1 N1_42 O3_42 -132.9(7) . . . . ?
C10_1 C9_1 N1_42 O2_42 -138.8(7) . . . . ?
C8_1 C9_1 N1_42 O2_42 42.5(9) . . . . ?
N1_1 C2_1 C4_42 O5_42 -164.1(5) . . . . ?
C3_1 C2_1 C4_42 O5_42 17.2(8) . . . . ?
N1_1 C2_1 C4_42 N6_42 15.1(7) . . . . ?
C3_1 C2_1 C4_42 N6_42 -163.6(5) . . . . ?
O5_42 C4_42 N6_42 C9_2 3.8(9) . . . . ?
C2_1 C4_42 N6_42 C9_2 -175.4(5) . . . . ?
C8_2 C9_2 N6_42 C4_42 8.4(9) . . . . ?
C10_2 C9_2 N6_42 C4_42 -175.3(5) . . . . ?
N1_2 C2_2 C7_42 O8_42 -162.7(5) . . . . ?
C3_2 C2_2 C7_42 O8_42 13.7(8) . . . . ?
N1_2 C2_2 C7_42 N9_42 15.7(7) . . . . ?
C3_2 C2_2 C7_42 N9_42 -167.8(5) . . . . ?
O8_42 C7_42 N9_42 C7_3 8.1(10) . . . . ?
C2_2 C7_42 N9_42 C7_3 -170.2(5) . . . . ?
C8_3 C7_3 N9_42 C7_42 0.2(10) . . . . ?
C6_3 C7_3 N9_42 C7_42 178.4(6) . . . . ?
N1_3 C2_3 C10_42 O11_42 -171.3(5) . . . . ?
C3_3 C2_3 C10_42 O11_42 9.3(8) . . . . ?
N1_3 C2_3 C10_42 N12_42 9.1(7) . . . . ?
C3_3 C2_3 C10_42 N12_42 -170.4(5) . . . . ?
N1_4 C2_4 N12_42 C10_42 -178.1(5) . . . . ?
C3_4 C2_4 N12_42 C10_42 3.1(9) . . . . ?
O11_42 C10_42 N12_42 C2_4 3.4(9) . . . . ?
C2_3 C10_42 N12_42 C2_4 -177.0(5) . . . . ?
N1_4 C6_4 N13_42 C14_42 -172.3(5) . . . . ?
C5_4 C6_4 N13_42 C14_42 7.6(9) . . . . ?
C6_4 N13_42 C14_42 O15_42 -7.8(9) . . . . ?
C6_4 N13_42 C14_42 C2_5 169.4(5) . . . . ?
N1_5 C2_5 C14_42 O15_42 -170.8(5) . . . . ?
C3_5 C2_5 C14_42 O15_42 11.2(8) . . . . ?
N1_5 C2_5 C14_42 N13_42 12.0(7) . . . . ?
C3_5 C2_5 C14_42 N13_42 -166.0(5) . . . . ?
N7_5 C8_5 N16_42 C17_42 -170.5(6) . . . . ?
C9_5 C8_5 N16_42 C17_42 9.0(10) . . . . ?
C8_5 N16_42 C17_42 O18_42 -10.3(11) . . . . ?
C8_5 N16_42 C17_42 C2_6 167.7(6) . . . . ?
N1_6 C2_6 C17_42 O18_42 175.0(6) . . . . ?
C3_6 C2_6 C17_42 O18_42 -3.1(9) . . . . ?
N1_6 C2_6 C17_42 N16_42 -3.2(8) . . . . ?
C3_6 C2_6 C17_42 N16_42 178.7(5) . . . . ?
N7_6 C8_6 N19_42 C20_42 177.4(6) . . . . ?
C9_6 C8_6 N19_42 C20_42 -8.6(10) . . . . ?
C8_6 N19_42 C20_42 O21_42 4.4(10) . . . . ?
C8_6 N19_42 C20_42 C2_7 -176.4(6) . . . . ?
N1_7 C2_7 C20_42 O21_42 -167.9(6) . . . . ?
C3_7 C2_7 C20_42 O21_42 11.2(9) . . . . ?
N1_7 C2_7 C20_42 N19_42 12.9(8) . . . . ?
C3_7 C2_7 C20_42 N19_42 -168.0(6) . . . . ?
N7_7 C8_7 N22_42 C23_42 -168.8(5) . . . . ?
C9_7 C8_7 N22_42 C23_42 12.1(9) . . . . ?
C8_7 N22_42 C23_42 O24_42 -5.6(9) . . . . ?
C8_7 N22_42 C23_42 C2_8 175.5(5) . . . . ?
N1_8 C2_8 C23_42 O24_42 -178.4(5) . . . . ?
C3_8 C2_8 C23_42 O24_42 3.9(8) . . . . ?
N1_8 C2_8 C23_42 N22_42 0.6(7) . . . . ?
C3_8 C2_8 C23_42 N22_42 -177.1(5) . . . . ?
C7_8 C8_8 C25_42 O26_42 3.8(7) . . . . ?
C9_8 C8_8 C25_42 O26_42 -177.0(5) . . . . ?
C7_8 C8_8 C25_42 N27_42 -174.6(5) . . . . ?
C9_8 C8_8 C25_42 N27_42 4.5(8) . . . . ?
O26_42 C25_42 N27_42 N28_42 -2.2(7) . . . . ?
C8_8 C25_42 N27_42 N28_42 176.2(4) . . . . ?
C25_42 N27_42 N28_42 C29_42 -171.8(5) . . . . ?
N27_42 N28_42 C29_42 O30_42 -9.8(9) . . . . ?
N27_42 N28_42 C29_42 C2_9 171.2(4) . . . . ?
N1_9 C2_9 C29_42 O30_42 175.0(5) . . . . ?
C3_9 C2_9 C29_42 O30_42 -2.5(8) . . . . ?
N1_9 C2_9 C29_42 N28_42 -5.9(6) . . . . ?
C3_9 C2_9 C29_42 N28_42 176.5(5) . . . . ?
N14_9 C13_9 N31_42 C32_42 180(100) . . . . ?
C12_9 C13_9 N31_42 C32_42 2.1(10) . . . . ?
C13_9 N31_42 C32_42 O33_42 0.4(12) . . . . ?
C13_9 N31_42 C32_42 C2_10 -175.4(6) . . . . ?
N1_10 C2_10 C32_42 O33_42 -175.3(7) . . . . ?
C3_10 C2_10 C32_42 O33_42 6.0(13) . . . . ?
N1_10 C2_10 C32_42 N31_42 0.7(10) . . . . ?
C3_10 C2_10 C32_42 N31_42 -178.0(8) . . . . ?
N14_10 C13_10 C34_42 O35_42 -176.9(7) . . . . ?
C12_10 C13_10 C34_42 O35_42 1.2(11) . . . . ?
N14_10 C13_10 C34_42 N36_42 3.4(9) . . . . ?
C12_10 C13_10 C34_42 N36_42 -178.6(7) . . . . ?
O35_42 C34_42 N36_42 C2_11 -4.1(12) . . . . ?
C13_10 C34_42 N36_42 C2_11 175.6(6) . . . . ?
N1_11 C2_11 N36_42 C34_42 -174.9(7) . . . . ?
C3_11 C2_11 N36_42 C34_42 5.7(11) . . . . ?
N14_11 C13_11 C37_42 O38_42 -180.0(6) . . . . ?
C12_11 C13_11 C37_42 O38_42 -2.1(10) . . . . ?
N14_11 C13_11 C37_42 N39_42 1.6(7) . . . . ?
C12_11 C13_11 C37_42 N39_42 179.5(6) . . . . ?
O38_42 C37_42 N39_42 N40_42 -1.7(10) . . . . ?
C13_11 C37_42 N39_42 N40_42 176.8(5) . . . . ?
C37_42 N39_42 N40_42 C41_42 -174.3(6) . . . . ?
N39_42 N40_42 C41_42 O42_42 -1.4(8) . . . . ?
N39_42 N40_42 C41_42 C8_12 -179.2(5) . . . . ?
C7_12 C8_12 C41_42 O42_42 5.3(8) . . . . ?
C9_12 C8_12 C41_42 O42_42 -173.4(6) . . . . ?
C7_12 C8_12 C41_42 N40_42 -176.9(5) . . . . ?
C9_12 C8_12 C41_42 N40_42 4.4(9) . . . . ?
N1_12 C2_12 C43_42 O44_42 -178.9(6) . . . . ?
C3_12 C2_12 C43_42 O44_42 2.0(10) . . . . ?
N1_12 C2_12 C43_42 N45_42 1.3(8) . . . . ?
C3_12 C2_12 C43_42 N45_42 -177.8(5) . . . . ?
N7_13 C8_13 N45_42 C43_42 177.7(6) . . . . ?
C9_13 C8_13 N45_42 C43_42 -1.9(10) . . . . ?
O44_42 C43_42 N45_42 C8_13 1.5(11) . . . . ?
C2_12 C43_42 N45_42 C8_13 -178.8(6) . . . . ?
N1_13 C2_13 C46_42 O47_42 -177.0(5) . . . . ?
C3_13 C2_13 C46_42 O47_42 3.8(8) . . . . ?
N1_13 C2_13 C46_42 N48_42 0.8(7) . . . . ?
C3_13 C2_13 C46_42 N48_42 -178.5(5) . . . . ?
O47_42 C46_42 N48_42 C2_14 -3.0(10) . . . . ?
C2_13 C46_42 N48_42 C2_14 179.3(5) . . . . ?
N1_14 C2_14 N48_42 C46_42 177.5(6) . . . . ?
C3_14 C2_14 N48_42 C46_42 -4.1(9) . . . . ?
N7_14 C8_14 C49_42 O50_42 -174.0(8) . . . . ?
C9_14 C8_14 C49_42 O50_42 7.7(13) . . . . ?
N7_14 C8_14 C49_42 N51_42 5.7(11) . . . . ?
C9_14 C8_14 C49_42 N51_42 -172.6(8) . . . . ?
O50_42 C49_42 N51_42 C2_15 -6.4(15) . . . . ?
C8_14 C49_42 N51_42 C2_15 173.9(8) . . . . ?
N1_15 C2_15 N51_42 C49_42 -173.6(8) . . . . ?
C3_15 C2_15 N51_42 C49_42 6.4(13) . . . . ?
N7_15 C8_15 C52_42 O53_42 -175.5(7) . . . . ?
C9_15 C8_15 C52_42 O53_42 7.2(11) . . . . ?
N7_15 C8_15 C52_42 N54_42 7.4(10) . . . . ?
C9_15 C8_15 C52_42 N54_42 -170.0(7) . . . . ?
O53_42 C52_42 N54_42 C2_16 -3.7(12) . . . . ?
C8_15 C52_42 N54_42 C2_16 173.3(6) . . . . ?
N1_16 C2_16 N54_42 C52_42 -170.8(7) . . . . ?
C3_16 C2_16 N54_42 C52_42 10.2(11) . . . . ?
N1_16 C6_16 N55_42 C56_42 -172.8(5) . . . . ?
C5_16 C6_16 N55_42 C56_42 10.2(9) . . . . ?
C6_16 N55_42 C56_42 O57_42 1.6(9) . . . . ?
C6_16 N55_42 C56_42 C2_17 -178.5(5) . . . . ?
N1_17 C2_17 C56_42 O57_42 -174.4(5) . . . . ?
C3_17 C2_17 C56_42 O57_42 5.7(8) . . . . ?
N1_17 C2_17 C56_42 N55_42 5.7(7) . . . . ?
C3_17 C2_17 C56_42 N55_42 -174.2(5) . . . . ?
N11_18 C12_18 C58_42 O59_42 -153.8(7) . . . . ?
C13_18 C12_18 C58_42 O59_42 27.3(10) . . . . ?
N11_18 C12_18 C58_42 N60_42 25.1(7) . . . . ?
C13_18 C12_18 C58_42 N60_42 -153.7(6) . . . . ?
O59_42 C58_42 N60_42 C7_17 7.5(11) . . . . ?
C12_18 C58_42 N60_42 C7_17 -171.4(6) . . . . ?
C8_17 C7_17 N60_42 C58_42 -10.1(10) . . . . ?
C6_17 C7_17 N60_42 C58_42 168.3(6) . . . . ?
C16_18 C17_18 N61_42 C62_42 -171.9(6) . . . . ?
C18_18 C17_18 N61_42 C62_42 11.7(11) . . . . ?
C17_18 N61_42 C62_42 O63_42 -0.1(11) . . . . ?
C17_18 N61_42 C62_42 C2_19 178.9(6) . . . . ?
N1_19 C2_19 C62_42 O63_42 -161.5(6) . . . . ?
C3_19 C2_19 C62_42 O63_42 21.1(9) . . . . ?
N1_19 C2_19 C62_42 N61_42 19.5(7) . . . . ?
C3_19 C2_19 C62_42 N61_42 -157.9(5) . . . . ?
C8_19 C7_19 N64_42 O66_42 -127.6(7) . . . . ?
C6_19 C7_19 N64_42 O66_42 50.0(8) . . . . ?
C8_19 C7_19 N64_42 O65_42 50.4(9) . . . . ?
C6_19 C7_19 N64_42 O65_42 -132.0(6) . . . . ?
O2_44 C220 O1_44 C7_44 -80.7(6) . . . . ?
C6_44 C220 O1_44 C7_44 154.5(5) . . . . ?
O1_44 C220 O2_44 C3_44 -63.6(6) . . . . ?
C6_44 C220 O2_44 C3_44 58.8(7) . . . . ?
C220 O2_44 C3_44 C4_44 -63.1(7) . . . . ?
O2_44 C3_44 C4_44 O13_44 -61.9(7) . . . . ?
O2_44 C3_44 C4_44 C5_44 55.8(7) . . . . ?
O13_44 C4_44 C5_44 O14_44 -161.7(5) . . . . ?
C3_44 C4_44 C5_44 O14_44 75.8(7) . . . . ?
O13_44 C4_44 C5_44 C6_44 76.4(6) . . . . ?
C3_44 C4_44 C5_44 C6_44 -46.2(7) . . . . ?
O2_44 C220 C6_44 O15_44 71.5(7) . . . . ?
O1_44 C220 C6_44 O15_44 -164.2(5) . . . . ?
O2_44 C220 C6_44 C5_44 -50.9(7) . . . . ?
O1_44 C220 C6_44 C5_44 73.4(7) . . . . ?
O14_44 C5_44 C6_44 O15_44 158.2(6) . . . . ?
C4_44 C5_44 C6_44 O15_44 -79.6(7) . . . . ?
O14_44 C5_44 C6_44 C220 -78.0(7) . . . . ?
C4_44 C5_44 C6_44 C220 44.2(7) . . . . ?
C220 O1_44 C7_44 C8_44 -113.0(5) . . . . ?
C220 O1_44 C7_44 C12_44 125.6(6) . . . . ?
O1_44 C7_44 C8_44 O9_44 -68.0(6) . . . . ?
C12_44 C7_44 C8_44 O9_44 51.3(6) . . . . ?
C7_44 C8_44 O9_44 C10_44 -64.6(6) . . . . ?
C8_44 O9_44 C10_44 O17_44 -164.6(5) . . . . ?
C8_44 O9_44 C10_44 C11_44 73.0(7) . . . . ?
O1_44 C7_44 C12_44 O16_44 -171.2(5) . . . . ?
C8_44 C7_44 C12_44 O16_44 70.4(7) . . . . ?
O1_44 C7_44 C12_44 C11_44 72.4(7) . . . . ?
C8_44 C7_44 C12_44 C11_44 -46.1(7) . . . . ?
O17_44 C10_44 C11_44 O18_44 -66.0(8) . . . . ?
O9_44 C10_44 C11_44 O18_44 55.6(8) . . . . ?
O17_44 C10_44 C11_44 C12_44 -178.7(5) . . . . ?
O9_44 C10_44 C11_44 C12_44 -57.0(6) . . . . ?
O16_44 C12_44 C11_44 O18_44 172.1(5) . . . . ?
C7_44 C12_44 C11_44 O18_44 -67.8(7) . . . . ?
O16_44 C12_44 C11_44 C10_44 -74.0(6) . . . . ?
C7_44 C12_44 C11_44 C10_44 46.0(6) . . . . ?
C3_1 C4_1 O1_20 C1_20 -6.1(9) . . . . ?
C5_1 C4_1 O1_20 C1_20 175.4(6) . . . . ?
C4_1 O1_20 C1_20 C2_20 77.8(11) . . . . ?
C4_1 O1_20 C1_20 C5_20 163.5(10) . . . . ?
O1_20 C1_20 C2_20 C4_20 170.9(10) . . . . ?
O1_20 C1_20 C2_20 C3_20 47.6(12) . . . . ?
O1_20 C1_20 C5_20 C7_20 -52(3) . . . . ?
O1_20 C1_20 C5_20 C6_20 65.9(19) . . . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.073




_chemical_properties_physical    Air-sensitive
