# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_SHELXT_b
_database_code_depnum_ccdc_archive 'CCDC 1492162'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT411_SHELXT_b            
;
PROBLEM: Short Inter H...H Contact  H102   ..  H90H    ..       1.64 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the framework and the solvent molecule (cyclohexane) and unavoidable 
due to highly disordered feature of solvent molecules.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C72 H48 N24 I12 Zn6), 2.61(C10 H10 O3), 1.11(C6 H5 N O2), 2.05(C6 H12)'
_chemical_formula_sum            'C117.06 H104.25 I12 N25.11 O10.05 Zn6'
_chemical_formula_weight         3938.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   34.9084(6)
_cell_length_b                   14.9228(2)
_cell_length_c                   29.6669(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.028(2)
_cell_angle_gamma                90
_cell_volume                     15169.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    24831
_cell_measurement_theta_min      1.9960
_cell_measurement_theta_max      28.4410

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             7515
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.36162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            72883
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         29.048
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             33613
_reflns_number_gt                21757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_max     0.725
_reflns_Friedel_fraction_full    0.870

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1196P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.059(20)
_chemical_absolute_configuration '3aS, 7aS'
_refine_ls_number_reflns         33613
_refine_ls_number_parameters     2126
_refine_ls_number_restraints     1282
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.6701(4) 0.1337(10) 0.5133(3) 0.0452(17) Uani 0.50(2) 1 d . . P A 1
I11 I 0.6253(2) 0.1531(6) 0.4357(2) 0.0610(13) Uani 0.50(2) 1 d . . P A 1
I12 I 0.73109(15) 0.2283(4) 0.53842(13) 0.0556(15) Uani 0.50(2) 1 d . . P A 1
Zn1A Zn 0.6751(5) 0.1306(11) 0.5227(6) 0.083(3) Uani 0.50(2) 1 d . . P A 2
I13 I 0.6349(5) 0.1588(7) 0.4431(5) 0.102(3) Uani 0.50(2) 1 d . . P A 2
I14 I 0.7369(4) 0.2150(8) 0.5541(8) 0.129(4) Uani 0.50(2) 1 d . . P A 2
Zn2 Zn 0.3704(3) -0.1009(10) 0.6949(4) 0.060(2) Uani 0.59(3) 1 d . . P B 1
I21 I 0.38491(15) -0.2522(4) 0.6578(2) 0.0750(14) Uani 0.59(3) 1 d . . P B 1
I22 I 0.3509(3) -0.0906(8) 0.7705(4) 0.090(2) Uani 0.59(3) 1 d . . P B 1
Zn2A Zn 0.3679(6) -0.0948(16) 0.7003(7) 0.102(6) Uani 0.41(3) 1 d . . P B 2
I23 I 0.3815(4) -0.2437(8) 0.6713(8) 0.136(4) Uani 0.41(3) 1 d . . P B 2
I24 I 0.3480(4) -0.0593(14) 0.7780(5) 0.096(4) Uani 0.41(3) 1 d . . P B 2
Zn3 Zn 0.57863(5) 0.62006(12) 0.84238(5) 0.0522(4) Uani 1 1 d . . . . .
I31 I 0.52459(3) 0.64911(9) 0.88701(3) 0.0720(3) Uani 1 1 d . . . . .
I32 I 0.61423(4) 0.73378(8) 0.80236(4) 0.0751(3) Uani 1 1 d . . . . .
Zn4 Zn 0.07968(5) -0.13774(12) 0.33975(5) 0.0512(4) Uani 1 1 d . . . . .
I41 I 0.02621(3) -0.16390(9) 0.38565(4) 0.0731(3) Uani 1 1 d . . . . .
I42 I 0.11266(3) -0.25191(8) 0.29769(3) 0.0685(3) Uani 1 1 d . . . . .
Zn5 Zn 0.1795(3) 0.3539(6) 0.0276(4) 0.104(3) Uani 0.669(16) 1 d . . P C 1
I51 I 0.1403(4) 0.3168(5) -0.0527(3) 0.150(2) Uani 0.669(16) 1 d . . P C 1
I52 I 0.2450(2) 0.2797(3) 0.0612(5) 0.128(3) Uani 0.669(16) 1 d . . P C 1
Zn5A Zn 0.1746(3) 0.3527(9) 0.0162(4) 0.041(2) Uani 0.331(16) 1 d . . P C 2
I53 I 0.1284(2) 0.3288(6) -0.0596(3) 0.0644(19) Uani 0.331(16) 1 d . . P C 2
I54 I 0.23250(19) 0.2578(5) 0.0387(2) 0.0644(19) Uani 0.331(16) 1 d . . P C 2
Zn6 Zn 0.3743(2) 1.0942(5) 0.1895(3) 0.0456(12) Uani 0.579(15) 1 d . . P D 1
I61 I 0.38977(14) 1.2401(3) 0.15218(12) 0.0788(13) Uani 0.579(15) 1 d . . P D 1
I62 I 0.35436(10) 1.0892(3) 0.26841(11) 0.0706(13) Uani 0.579(15) 1 d . . P D 1
Zn6A Zn 0.3691(5) 1.0929(12) 0.1986(6) 0.108(5) Uani 0.421(15) 1 d . . P D 2
I63 I 0.3861(3) 1.2303(7) 0.1563(4) 0.192(6) Uani 0.421(15) 1 d . . P D 2
I64 I 0.3466(4) 1.0929(8) 0.2714(3) 0.219(7) Uani 0.421(15) 1 d . . P D 2
N101 N 0.6379(3) 0.1513(9) 0.5656(4) 0.061(3) Uani 1 1 d . . . . .
C102 C 0.6068(5) 0.1007(13) 0.5651(6) 0.087(6) Uani 1 1 d . . . . .
H102 H 0.601616 0.053754 0.543148 0.104 Uiso 1 1 calc R U . . .
C103 C 0.5817(5) 0.1126(13) 0.5948(6) 0.081(5) Uani 1 1 d . . . . .
H103 H 0.559950 0.073819 0.593510 0.097 Uiso 1 1 calc R U . . .
C104 C 0.5878(3) 0.1793(8) 0.6259(4) 0.044(3) Uani 1 1 d . . . . .
C105 C 0.6183(5) 0.2392(12) 0.6240(5) 0.077(4) Uani 1 1 d . . . . .
H105 H 0.621438 0.292545 0.641775 0.093 Uiso 1 1 calc R U . . .
C106 C 0.6440(4) 0.2172(10) 0.5946(4) 0.056(3) Uani 1 1 d . . . . .
H106 H 0.666966 0.252110 0.596149 0.067 Uiso 1 1 calc R U . . .
N111 N 0.4182(3) -0.0224(8) 0.6981(4) 0.060(3) Uani 1 1 d . . . . .
C112 C 0.4349(4) 0.0248(11) 0.7345(6) 0.065(4) Uani 1 1 d . . . . .
H112 H 0.423914 0.019454 0.761357 0.078 Uiso 1 1 calc R U . . .
C113 C 0.4670(4) 0.0815(10) 0.7371(5) 0.056(4) Uani 1 1 d . . . . .
H113 H 0.478115 0.112785 0.764349 0.067 Uiso 1 1 calc R U . . .
C114 C 0.4816(4) 0.0890(10) 0.6964(5) 0.055(3) Uani 1 1 d . . . . .
C115 C 0.4650(5) 0.0380(14) 0.6591(5) 0.077(5) Uani 1 1 d . . . . .
H115 H 0.476174 0.039912 0.632351 0.093 Uiso 1 1 calc R U . . .
C116 C 0.4323(5) -0.0163(14) 0.6587(5) 0.089(6) Uani 1 1 d . . . . .
H116 H 0.420453 -0.047773 0.631852 0.106 Uiso 1 1 calc R U . . .
N121 N 0.5616(3) 0.5155(8) 0.7961(3) 0.047(3) Uani 1 1 d . . . . .
C122 C 0.5819(5) 0.5029(12) 0.7635(6) 0.076(5) Uani 1 1 d . . . . .
H122 H 0.600978 0.546236 0.759837 0.091 Uiso 1 1 calc R U . . .
C123 C 0.5771(4) 0.4321(11) 0.7355(5) 0.067(4) Uani 1 1 d . . . . .
H123 H 0.591091 0.427951 0.711113 0.080 Uiso 1 1 calc R U . . .
C124 C 0.5499(3) 0.3609(11) 0.7427(4) 0.053(3) Uani 1 1 d . . . . .
C125 C 0.5267(4) 0.3805(10) 0.7755(5) 0.054(4) Uani 1 1 d . . . . .
H125 H 0.506420 0.340596 0.779720 0.065 Uiso 1 1 calc R U . . .
C126 C 0.5335(3) 0.4586(9) 0.8019(4) 0.048(3) Uani 1 1 d . . . . .
H126 H 0.517897 0.471280 0.824078 0.057 Uiso 1 1 calc R U . . .
C131 C 0.5624(4) 0.1978(10) 0.6598(4) 0.051(3) Uani 1 1 d . . . . .
N132 N 0.5345(3) 0.1340(8) 0.6612(4) 0.054(3) Uani 1 1 d . . . . .
C133 C 0.5137(4) 0.1502(10) 0.6933(4) 0.050(3) Uani 1 1 d . . . . .
N134 N 0.5186(3) 0.2219(8) 0.7236(3) 0.050(3) Uani 1 1 d . . . . .
C135 C 0.5454(3) 0.2820(10) 0.7153(4) 0.046(3) Uani 1 1 d . . . . .
N136 N 0.5687(3) 0.2715(8) 0.6845(4) 0.052(3) Uani 1 1 d . . . . .
N141 N 0.3267(3) -0.0347(10) 0.6499(4) 0.064(4) Uani 1 1 d . . . . .
C142 C 0.3172(4) 0.0498(12) 0.6544(5) 0.069(4) Uani 1 1 d . . . . .
H142 H 0.331394 0.081518 0.680012 0.082 Uiso 1 1 calc R U . . .
C143 C 0.2895(4) 0.0949(10) 0.6263(4) 0.054(3) Uani 1 1 d . . . . .
H143 H 0.284911 0.156617 0.631042 0.065 Uiso 1 1 calc R U . . .
C144 C 0.2672(4) 0.0477(8) 0.5892(4) 0.046(3) Uani 1 1 d . . . . .
C145 C 0.2756(4) -0.0402(11) 0.5851(5) 0.064(4) Uani 1 1 d . . . . .
H145 H 0.259838 -0.074911 0.561839 0.077 Uiso 1 1 calc R U . . .
C146 C 0.3077(4) -0.0820(11) 0.6148(5) 0.066(4) Uani 1 1 d . . . . .
H146 H 0.315128 -0.141838 0.609671 0.079 Uiso 1 1 calc R U . . .
N151 N 0.1205(3) -0.0672(8) 0.3861(4) 0.054(3) Uani 1 1 d . . . . .
C152 C 0.1117(6) 0.0146(11) 0.3956(6) 0.104(8) Uani 1 1 d . . . . .
H152 H 0.089126 0.040616 0.377273 0.125 Uiso 1 1 calc R U . . .
C153 C 0.1320(6) 0.0649(12) 0.4294(7) 0.106(8) Uani 1 1 d . . . . .
H153 H 0.123967 0.124282 0.434311 0.127 Uiso 1 1 calc R U . . .
C154 C 0.1652(3) 0.0287(8) 0.4572(4) 0.041(3) Uani 1 1 d . . . . .
C155 C 0.1755(4) -0.0561(10) 0.4457(4) 0.056(4) Uani 1 1 d . . . . .
H155 H 0.198448 -0.083567 0.462273 0.068 Uiso 1 1 calc R U . . .
C156 C 0.1518(4) -0.1020(11) 0.4093(5) 0.064(4) Uani 1 1 d . . . . .
H156 H 0.159088 -0.160626 0.401730 0.076 Uiso 1 1 calc R U . . .
N161 N 0.1826(3) 0.4969(8) 0.5239(5) 0.058(3) Uani 1 1 d . . . . .
C162 C 0.2126(5) 0.4622(13) 0.5509(6) 0.075(5) Uani 1 1 d . . . . .
H162 H 0.231516 0.501781 0.567539 0.090 Uiso 1 1 calc R U . . .
C163 C 0.2188(5) 0.3706(11) 0.5571(6) 0.067(4) Uani 1 1 d . . . . .
H163 H 0.239790 0.349538 0.579791 0.081 Uiso 1 1 calc R U . . .
C164 C 0.1945(4) 0.3104(9) 0.5304(4) 0.047(3) Uani 1 1 d . . . . .
C165 C 0.1629(5) 0.3451(11) 0.5007(6) 0.070(4) Uani 1 1 d . . . . .
H165 H 0.144546 0.306166 0.482745 0.084 Uiso 1 1 calc R U . . .
C166 C 0.1580(5) 0.4392(11) 0.4968(6) 0.068(4) Uani 1 1 d . . . . .
H166 H 0.136939 0.462742 0.474902 0.081 Uiso 1 1 calc R U . . .
C171 C 0.2364(4) 0.0910(9) 0.5578(5) 0.051(3) Uani 1 1 d . . . . .
N172 N 0.2181(3) 0.0409(7) 0.5230(4) 0.045(2) Uani 1 1 d . . . . .
C173 C 0.1881(3) 0.0806(8) 0.4948(4) 0.043(3) Uani 1 1 d . . . . .
N174 N 0.1782(3) 0.1666(7) 0.4977(4) 0.047(2) Uani 1 1 d . . . . .
C175 C 0.2014(4) 0.2155(9) 0.5320(4) 0.046(3) Uani 1 1 d . . . . .
N176 N 0.2291(3) 0.1803(8) 0.5630(4) 0.053(3) Uani 1 1 d . . . . .
N201 N 0.0614(3) -0.0369(8) 0.2942(3) 0.051(3) Uani 1 1 d . . . . .
C202 C 0.0834(5) -0.0173(11) 0.2626(5) 0.068(4) Uani 1 1 d . . . . .
H202 H 0.102514 -0.059070 0.256945 0.082 Uiso 1 1 calc R U . . .
C203 C 0.0786(5) 0.0653(11) 0.2373(5) 0.069(4) Uani 1 1 d . . . . .
H203 H 0.095257 0.080309 0.216605 0.083 Uiso 1 1 calc R U . . .
C204 C 0.0503(4) 0.1199(9) 0.2438(4) 0.047(3) Uani 1 1 d . . . . .
C205 C 0.0280(4) 0.1032(10) 0.2750(4) 0.050(3) Uani 1 1 d . . . . .
H205 H 0.008839 0.144919 0.280425 0.060 Uiso 1 1 calc R U . . .
C206 C 0.0339(4) 0.0236(10) 0.2991(4) 0.051(3) Uani 1 1 d . . . . .
H206 H 0.017511 0.010758 0.320386 0.061 Uiso 1 1 calc R U . . .
N211 N 0.1425(4) 0.3354(10) 0.0693(5) 0.070(3) Uani 1 1 d . . . . .
C212 C 0.1105(6) 0.3766(14) 0.0661(8) 0.099(7) Uani 1 1 d . . . . .
H212 H 0.104699 0.420227 0.042485 0.119 Uiso 1 1 calc R U . . .
C213 C 0.0826(5) 0.3642(14) 0.0944(6) 0.082(5) Uani 1 1 d . . . . .
H213 H 0.058565 0.396000 0.089804 0.098 Uiso 1 1 calc R U . . .
C214 C 0.0929(4) 0.3023(12) 0.1291(4) 0.063(4) Uani 1 1 d . . . . .
C215 C 0.1259(4) 0.2620(10) 0.1328(4) 0.051(3) Uani 1 1 d . . . . .
H215 H 0.132988 0.219293 0.156739 0.062 Uiso 1 1 calc R U . . .
C216 C 0.1510(5) 0.2776(12) 0.1043(6) 0.072(4) Uani 1 1 d . . . . .
H216 H 0.175263 0.246809 0.109099 0.086 Uiso 1 1 calc R U . . .
N221 N -0.0802(3) 0.5080(9) 0.1945(4) 0.066(4) Uani 1 1 d . . . . .
C222 C -0.0637(5) 0.4992(14) 0.1586(5) 0.082(5) Uani 1 1 d . . . . .
H222 H -0.073823 0.534128 0.132182 0.099 Uiso 1 1 calc R U . . .
C223 C -0.0331(4) 0.4436(13) 0.1564(6) 0.075(5) Uani 1 1 d . . . . .
H223 H -0.022690 0.438757 0.129211 0.090 Uiso 1 1 calc R U . . .
C224 C -0.0181(4) 0.3950(10) 0.1947(5) 0.054(4) Uani 1 1 d . . . . .
C225 C -0.0354(4) 0.4044(9) 0.2328(5) 0.056(4) Uani 1 1 d . . . . .
H225 H -0.026001 0.369036 0.259251 0.067 Uiso 1 1 calc R U . . .
C226 C -0.0647(4) 0.4609(10) 0.2337(5) 0.058(4) Uani 1 1 d . . . . .
H226 H -0.074761 0.468795 0.261016 0.070 Uiso 1 1 calc R U . . .
C231 C 0.0462(4) 0.2091(10) 0.2163(4) 0.053(3) Uani 1 1 d . . . . .
N232 N 0.0712(3) 0.2176(9) 0.1873(3) 0.056(3) Uani 1 1 d . . . . .
C233 C 0.0657(4) 0.2927(10) 0.1616(5) 0.055(3) Uani 1 1 d . . . . .
N234 N 0.0372(3) 0.3482(8) 0.1629(4) 0.055(3) Uani 1 1 d . . . . .
C235 C 0.0153(4) 0.3338(9) 0.1937(5) 0.051(3) Uani 1 1 d . . . . .
N236 N 0.0189(3) 0.2656(9) 0.2221(4) 0.053(3) Uani 1 1 d . . . . .
N241 N 0.1859(4) 0.4899(10) 0.0260(5) 0.076(4) Uani 1 1 d . . . . .
C242 C 0.1654(6) 0.5439(12) -0.0016(7) 0.087(6) Uani 1 1 d . . . . .
H242 H 0.146066 0.518203 -0.024943 0.104 Uiso 1 1 calc R U . . .
C243 C 0.1682(4) 0.6322(11) -0.0013(5) 0.067(4) Uani 1 1 d . . . . .
H243 H 0.152468 0.667801 -0.024132 0.081 Uiso 1 1 calc R U . . .
C244 C 0.1963(4) 0.6725(10) 0.0354(5) 0.059(4) Uani 1 1 d . . . . .
C245 C 0.2182(4) 0.6173(10) 0.0641(5) 0.059(4) Uani 1 1 d . . . . .
H245 H 0.238112 0.640881 0.087482 0.071 Uiso 1 1 calc R U . . .
C246 C 0.2125(5) 0.5260(10) 0.0607(6) 0.068(4) Uani 1 1 d . . . . .
H246 H 0.227426 0.487657 0.082977 0.082 Uiso 1 1 calc R U . . .
N251 N 0.3293(3) 1.0278(8) 0.1489(4) 0.056(3) Uani 1 1 d . . . . .
C252 C 0.3058(4) 1.0682(12) 0.1146(6) 0.075(5) Uani 1 1 d . . . . .
H252 H 0.309565 1.130591 0.110742 0.089 Uiso 1 1 calc R U . . .
C253 C 0.2770(4) 1.0283(10) 0.0846(5) 0.067(4) Uani 1 1 d . . . . .
H253 H 0.262755 1.059986 0.059058 0.080 Uiso 1 1 calc R U . . .
C254 C 0.2691(4) 0.9407(11) 0.0923(4) 0.055(4) Uani 1 1 d . . . . .
C255 C 0.2921(5) 0.8969(10) 0.1268(5) 0.069(4) Uani 1 1 d . . . . .
H255 H 0.287723 0.834957 0.131252 0.083 Uiso 1 1 calc R U . . .
C256 C 0.3217(4) 0.9400(11) 0.1557(5) 0.068(4) Uani 1 1 d . . . . .
H256 H 0.336982 0.908378 0.180668 0.082 Uiso 1 1 calc R U . . .
N261 N 0.1183(3) 1.0478(8) -0.1106(4) 0.054(3) Uani 1 1 d . . . . .
C262 C 0.1061(5) 0.9715(11) -0.0948(6) 0.075(5) Uani 1 1 d . . . . .
H262 H 0.080422 0.951512 -0.107230 0.090 Uiso 1 1 calc R U . . .
C263 C 0.1292(4) 0.9192(11) -0.0607(5) 0.070(4) Uani 1 1 d . . . . .
H263 H 0.120539 0.862341 -0.052221 0.084 Uiso 1 1 calc R U . . .
C264 C 0.1644(4) 0.9531(9) -0.0402(5) 0.054(3) Uani 1 1 d . . . . .
C265 C 0.1766(4) 1.0358(11) -0.0554(5) 0.057(4) Uani 1 1 d . . . . .
H265 H 0.201294 1.060210 -0.041970 0.069 Uiso 1 1 calc R U . . .
C266 C 0.1526(4) 1.0796(9) -0.0892(4) 0.049(3) Uani 1 1 d . . . . .
H266 H 0.160692 1.136480 -0.098341 0.059 Uiso 1 1 calc R U . . .
C271 C 0.2018(4) 0.7721(9) 0.0341(5) 0.051(3) Uani 1 1 d . . . . .
N272 N 0.2315(3) 0.8073(8) 0.0644(4) 0.050(3) Uani 1 1 d . . . . .
C273 C 0.2372(3) 0.8939(10) 0.0579(4) 0.048(3) Uani 1 1 d . . . . .
N274 N 0.2170(3) 0.9447(7) 0.0242(4) 0.050(3) Uani 1 1 d . . . . .
C275 C 0.1882(4) 0.9011(9) -0.0020(4) 0.049(3) Uani 1 1 d . . . . .
N276 N 0.1784(3) 0.8163(8) 0.0014(4) 0.052(3) Uani 1 1 d . . . . .
C301 C 0.2635(7) -0.4537(17) 0.7697(6) 0.129(8) Uani 1 1 d D U . . .
H30A H 0.243175 -0.407307 0.769307 0.155 Uiso 1 1 calc R U . . .
H30B H 0.263248 -0.492442 0.796723 0.155 Uiso 1 1 calc R U . . .
C302 C 0.3005(8) -0.411(2) 0.7754(8) 0.149(10) Uani 1 1 d D U . . .
C303 C 0.3147(6) -0.3777(15) 0.7358(9) 0.122(8) Uani 1 1 d D U . . .
H303 H 0.336524 -0.338483 0.738976 0.146 Uiso 1 1 calc R U . . .
C304 C 0.2965(6) -0.4041(15) 0.6956(9) 0.123(7) Uani 1 1 d D U . . .
H304 H 0.308792 -0.389546 0.670571 0.148 Uiso 1 1 calc R U . . .
C305 C 0.2591(6) -0.4537(14) 0.6834(7) 0.110(6) Uani 1 1 d D U . . .
C306 C 0.2527(5) -0.5095(14) 0.7274(6) 0.106(6) Uani 1 1 d D U . . .
H306 H 0.224545 -0.526282 0.723428 0.128 Uiso 1 1 calc R U . . .
C307 C 0.2749(7) -0.5881(15) 0.7224(8) 0.113(6) Uani 1 1 d D U . . .
C308 C 0.2768(8) -0.6108(17) 0.6785(8) 0.128(8) Uani 1 1 d D U . . .
O309 O 0.2668(4) -0.5307(12) 0.6526(5) 0.129(5) Uani 1 1 d D U . . .
O310 O 0.3178(10) -0.3847(18) 0.8136(8) 0.34(2) Uani 1 1 d D U . . .
C311 C 0.2233(6) -0.3958(19) 0.6611(7) 0.129(9) Uani 1 1 d D U . . .
H31A H 0.200025 -0.433861 0.654266 0.193 Uiso 1 1 calc R U . . .
H31B H 0.219136 -0.348307 0.682458 0.193 Uiso 1 1 calc R U . . .
H31C H 0.228242 -0.368992 0.632632 0.193 Uiso 1 1 calc R U . . .
C312 C 0.2944(9) -0.644(2) 0.7571(11) 0.211(18) Uani 1 1 d D U . . .
H31D H 0.308109 -0.695445 0.749286 0.253 Uiso 1 1 calc R U . . .
H31E H 0.294050 -0.631693 0.788362 0.253 Uiso 1 1 calc R U . . .
O313 O 0.2843(6) -0.6710(14) 0.6532(6) 0.171(9) Uani 1 1 d D U . . .
C401 C 0.6207(5) 0.4546(11) 0.5866(5) 0.062(7) Uani 0.5 1 d DG U P E 2
C402 C 0.5824(5) 0.4312(15) 0.5879(6) 0.093(10) Uani 0.5 1 d DG U P E 2
H402 H 0.570486 0.452241 0.612117 0.112 Uiso 0.5 1 calc R U P E 2
C403 C 0.5615(5) 0.3770(17) 0.5537(8) 0.087(10) Uani 0.5 1 d G U P E 2
H403 H 0.535291 0.361073 0.554536 0.105 Uiso 0.5 1 calc R U P E 2
C404 C 0.5789(6) 0.3462(14) 0.5182(6) 0.100(11) Uani 0.5 1 d G U P E 2
H404 H 0.564620 0.309232 0.494851 0.120 Uiso 0.5 1 calc R U P E 2
C405 C 0.6172(7) 0.3696(13) 0.5170(5) 0.080(9) Uani 0.5 1 d G U P E 2
H405 H 0.629144 0.348560 0.492746 0.095 Uiso 0.5 1 calc R U P E 2
C406 C 0.6381(5) 0.4238(12) 0.5512(5) 0.057(6) Uani 0.5 1 d DG U P E 2
H406 H 0.664340 0.439728 0.550327 0.069 Uiso 0.5 1 calc R U P E 2
N407 N 0.6410(7) 0.5134(17) 0.6222(7) 0.086(8) Uani 0.5 1 d D U P E 2
O408 O 0.6737(8) 0.529(3) 0.6163(9) 0.159(17) Uani 0.5 1 d D U P E 2
O409 O 0.6250(10) 0.5233(16) 0.6562(8) 0.115(10) Uani 0.5 1 d D U P E 2
C411 C 0.3739(6) -0.4687(11) 0.9045(6) 0.079(7) Uani 0.610(10) 1 d DG U P F 1
C412 C 0.3545(5) -0.4352(12) 0.9377(7) 0.080(8) Uani 0.610(10) 1 d DG U P F 1
H412 H 0.327654 -0.448435 0.936155 0.096 Uiso 0.610(10) 1 calc R U P F 1
C413 C 0.3744(7) -0.3824(13) 0.9732(6) 0.094(9) Uani 0.610(10) 1 d G U P F 1
H413 H 0.361162 -0.359510 0.995878 0.113 Uiso 0.610(10) 1 calc R U P F 1
C414 C 0.4137(6) -0.3630(13) 0.9754(6) 0.107(10) Uani 0.610(10) 1 d G U P F 1
H414 H 0.427275 -0.326930 0.999695 0.129 Uiso 0.610(10) 1 calc R U P F 1
C415 C 0.4330(4) -0.3965(16) 0.9422(9) 0.120(12) Uani 0.610(10) 1 d G U P F 1
H415 H 0.459880 -0.383273 0.943787 0.144 Uiso 0.610(10) 1 calc R U P F 1
C416 C 0.4131(6) -0.4493(15) 0.9068(7) 0.118(12) Uani 0.610(10) 1 d DG U P F 1
H416 H 0.426372 -0.472198 0.884064 0.142 Uiso 0.610(10) 1 calc R U P F 1
N417 N 0.3519(7) -0.5213(19) 0.8675(7) 0.103(8) Uani 0.610(10) 1 d D U P F 1
O418 O 0.3687(9) -0.537(2) 0.8356(9) 0.155(13) Uani 0.610(10) 1 d D U P F 1
O419 O 0.3209(5) -0.5563(11) 0.8742(6) 0.076(5) Uani 0.610(10) 1 d D U P F 1
C501 C 0.1645(14) -0.102(4) 0.7172(19) 0.258(19) Uani 0.5 1 d D U P G 1
H50A H 0.153558 -0.147963 0.735222 0.309 Uiso 0.5 1 calc R U P G 1
H50B H 0.143373 -0.083410 0.691730 0.309 Uiso 0.5 1 calc R U P G 1
C502 C 0.1943(17) -0.143(4) 0.6979(14) 0.239(18) Uani 0.5 1 d D U P G 1
C503 C 0.2351(16) -0.145(5) 0.719(2) 0.257(19) Uani 0.5 1 d D U P G 1
H503 H 0.253640 -0.187715 0.712826 0.308 Uiso 0.5 1 calc R U P G 1
C504 C 0.2425(14) -0.078(5) 0.749(2) 0.28(2) Uani 0.5 1 d D U P G 1
H504 H 0.265295 -0.042848 0.749655 0.332 Uiso 0.5 1 calc R U P G 1
C505 C 0.2153(14) -0.058(4) 0.7810(16) 0.302(18) Uani 0.5 1 d D U P G 1
C506 C 0.1760(12) -0.023(4) 0.7473(17) 0.287(18) Uani 0.5 1 d D U P G 1
H506 H 0.155253 -0.002226 0.763847 0.344 Uiso 0.5 1 calc R U P G 1
C507 C 0.1951(16) 0.049(4) 0.7272(18) 0.295(19) Uani 0.5 1 d D U P G 1
C508 C 0.2219(18) 0.094(4) 0.760(2) 0.32(2) Uani 0.5 1 d D U P G 1
O509 O 0.2309(17) 0.032(4) 0.7992(16) 0.32(2) Uani 0.5 1 d D U P G 1
O510 O 0.1933(10) -0.136(3) 0.6568(9) 0.127(11) Uani 0.5 1 d D U P G 1
C511 C 0.206(2) -0.135(5) 0.811(3) 0.30(3) Uani 0.5 1 d D U P G 1
H51A H 0.188065 -0.114106 0.830588 0.446 Uiso 0.5 1 calc R U P G 1
H51B H 0.193652 -0.183988 0.791439 0.446 Uiso 0.5 1 calc R U P G 1
H51C H 0.230115 -0.156687 0.830433 0.446 Uiso 0.5 1 calc R U P G 1
C512 C 0.213(2) 0.027(5) 0.690(2) 0.24(2) Uani 0.5 1 d D U P G 1
H51D H 0.239849 0.044016 0.690486 0.284 Uiso 0.5 1 calc R U P G 1
H51E H 0.199355 -0.004082 0.663945 0.284 Uiso 0.5 1 calc R U P G 1
O513 O 0.2501(13) 0.142(5) 0.756(3) 0.36(3) Uani 0.5 1 d D U P G 1
C601 C 0.3987(16) 0.099(2) 0.8743(10) 0.191(16) Uani 0.610(10) 1 d D U P F 1
H60A H 0.372025 0.075086 0.864665 0.230 Uiso 0.610(10) 1 calc R U P F 1
H60B H 0.417174 0.049838 0.872152 0.230 Uiso 0.610(10) 1 calc R U P F 1
C602 C 0.4035(17) 0.125(2) 0.9209(11) 0.192(15) Uani 0.610(10) 1 d D U P F 1
C603 C 0.3962(13) 0.215(2) 0.9341(10) 0.157(14) Uani 0.610(10) 1 d D U P F 1
H603 H 0.401955 0.235113 0.965075 0.189 Uiso 0.610(10) 1 calc R U P F 1
C604 C 0.3811(11) 0.267(2) 0.9001(9) 0.131(12) Uani 0.610(10) 1 d D U P F 1
H604 H 0.372406 0.324026 0.908405 0.157 Uiso 0.610(10) 1 calc R U P F 1
C605 C 0.3756(9) 0.2490(18) 0.8504(9) 0.124(10) Uani 0.610(10) 1 d D U P F 1
C606 C 0.4046(11) 0.1695(17) 0.8410(9) 0.136(12) Uani 0.610(10) 1 d D U P F 1
H606 H 0.395812 0.146165 0.809110 0.164 Uiso 0.610(10) 1 calc R U P F 1
C607 C 0.4406(10) 0.218(2) 0.8434(10) 0.162(14) Uani 0.610(10) 1 d D U P F 1
C608 C 0.4376(9) 0.309(2) 0.8393(12) 0.143(12) Uani 0.610(10) 1 d D U P F 1
O609 O 0.3954(6) 0.3278(16) 0.8332(8) 0.123(8) Uani 0.610(10) 1 d D U P F 1
O610 O 0.4191(16) 0.080(2) 0.9540(11) 0.27(2) Uani 0.610(10) 1 d D U P F 1
C611 C 0.3331(11) 0.225(4) 0.830(2) 0.30(4) Uani 0.610(10) 1 d D U P F 1
H61A H 0.330535 0.213121 0.796878 0.457 Uiso 0.610(10) 1 calc R U P F 1
H61B H 0.325595 0.170842 0.845011 0.457 Uiso 0.610(10) 1 calc R U P F 1
H61C H 0.315961 0.274463 0.834518 0.457 Uiso 0.610(10) 1 calc R U P F 1
C612 C 0.4799(10) 0.192(3) 0.8618(13) 0.157(18) Uani 0.610(10) 1 d D U P F 1
H61D H 0.499583 0.236530 0.869310 0.189 Uiso 0.610(10) 1 calc R U P F 1
H61E H 0.486400 0.130502 0.866479 0.189 Uiso 0.610(10) 1 calc R U P F 1
O613 O 0.4579(8) 0.372(2) 0.8318(12) 0.164(13) Uani 0.610(10) 1 d D U P F 1
C551 C 0.1909(14) -0.013(3) 0.7860(18) 0.200(14) Uani 0.5 1 d D U P H 2
H55A H 0.196424 -0.007276 0.754628 0.240 Uiso 0.5 1 calc R U P H 2
H55B H 0.166158 0.019584 0.786458 0.240 Uiso 0.5 1 calc R U P H 2
C552 C 0.2211(14) 0.030(3) 0.8169(16) 0.181(13) Uani 0.5 1 d D U P H 2
C553 C 0.2601(11) -0.006(3) 0.8244(18) 0.171(13) Uani 0.5 1 d D U P H 2
H553 H 0.283437 0.026335 0.824137 0.206 Uiso 0.5 1 calc R U P H 2
C554 C 0.2578(12) -0.094(3) 0.8316(17) 0.182(14) Uani 0.5 1 d D U P H 2
H554 H 0.277751 -0.119702 0.854211 0.218 Uiso 0.5 1 calc R U P H 2
C555 C 0.2273(12) -0.156(3) 0.8081(14) 0.200(13) Uani 0.5 1 d D U P H 2
C556 C 0.1853(11) -0.108(3) 0.7957(17) 0.208(14) Uani 0.5 1 d D U P H 2
H556 H 0.169244 -0.117399 0.819880 0.249 Uiso 0.5 1 calc R U P H 2
C557 C 0.1715(12) -0.161(3) 0.7545(17) 0.228(15) Uani 0.5 1 d D U P H 2
C558 C 0.1991(14) -0.152(4) 0.7271(15) 0.234(16) Uani 0.5 1 d D U P H 2
O559 O 0.2363(11) -0.163(3) 0.7602(14) 0.232(14) Uani 0.5 1 d D U P H 2
O560 O 0.2157(14) 0.059(3) 0.8529(14) 0.197(17) Uani 0.5 1 d D U P H 2
C561 C 0.2238(16) -0.242(3) 0.8357(16) 0.159(18) Uani 0.5 1 d D U P H 2
H56A H 0.203209 -0.280508 0.818565 0.238 Uiso 0.5 1 calc R U P H 2
H56B H 0.248708 -0.274717 0.840639 0.238 Uiso 0.5 1 calc R U P H 2
H56C H 0.217356 -0.226850 0.865504 0.238 Uiso 0.5 1 calc R U P H 2
C562 C 0.161(2) -0.252(4) 0.761(2) 0.24(2) Uani 0.5 1 d D U P H 2
H56D H 0.172551 -0.299596 0.747558 0.290 Uiso 0.5 1 calc R U P H 2
H56E H 0.142027 -0.264880 0.779784 0.290 Uiso 0.5 1 calc R U P H 2
O563 O 0.2032(12) -0.102(4) 0.6959(17) 0.24(2) Uani 0.5 1 d D U P H 2
C96A C 0.461(3) 0.435(6) 0.876(4) 0.29(4) Uani 0.390(10) 1 d D U P F 2
H96A H 0.444765 0.380253 0.877028 0.349 Uiso 0.390(10) 1 calc R U P F 2
H96B H 0.486807 0.415794 0.870703 0.349 Uiso 0.390(10) 1 calc R U P F 2
C96B C 0.465(3) 0.484(9) 0.922(3) 0.29(4) Uani 0.390(10) 1 d D U P F 2
H96C H 0.491013 0.515330 0.927843 0.344 Uiso 0.390(10) 1 calc R U P F 2
H96D H 0.465462 0.440229 0.946778 0.344 Uiso 0.390(10) 1 calc R U P F 2
C96C C 0.433(3) 0.553(7) 0.923(3) 0.26(4) Uani 0.390(10) 1 d D U P F 2
H96E H 0.428560 0.558687 0.954657 0.311 Uiso 0.390(10) 1 calc R U P F 2
H96F H 0.441790 0.612410 0.913567 0.311 Uiso 0.390(10) 1 calc R U P F 2
C96D C 0.395(2) 0.529(8) 0.891(4) 0.25(4) Uani 0.390(10) 1 d D U P F 2
H96G H 0.374405 0.573469 0.895093 0.299 Uiso 0.390(10) 1 calc R U P F 2
H96H H 0.385835 0.469441 0.899946 0.299 Uiso 0.390(10) 1 calc R U P F 2
C96E C 0.399(3) 0.527(8) 0.841(3) 0.28(4) Uani 0.390(10) 1 d D U P F 2
H96I H 0.394162 0.587814 0.827740 0.335 Uiso 0.390(10) 1 calc R U P F 2
H96J H 0.379999 0.485482 0.823686 0.335 Uiso 0.390(10) 1 calc R U P F 2
C96F C 0.441(3) 0.497(9) 0.837(3) 0.31(4) Uani 0.390(10) 1 d D U P F 2
H96K H 0.439945 0.466191 0.807624 0.378 Uiso 0.390(10) 1 calc R U P F 2
H96L H 0.457632 0.551178 0.837217 0.378 Uiso 0.390(10) 1 calc R U P F 2
C90A C 0.552(2) -0.163(5) 0.486(2) 0.065(14) Uani 0.123(10) 1 d D U P I -1
H90A H 0.575103 -0.143352 0.507717 0.078 Uiso 0.123(10) 1 calc R U P I -1
H90B H 0.549141 -0.228311 0.488760 0.078 Uiso 0.123(10) 1 calc R U P I -1
C90B C 0.558(3) -0.142(4) 0.437(2) 0.065(14) Uani 0.123(10) 1 d D U P I -1
H90C H 0.581512 -0.172176 0.431108 0.078 Uiso 0.123(10) 1 calc R U P I -1
H90D H 0.535100 -0.162974 0.414032 0.078 Uiso 0.123(10) 1 calc R U P I -1
C90C C 0.562(3) -0.040(5) 0.434(3) 0.068(14) Uani 0.123(10) 1 d D U P I -1
H90E H 0.587895 -0.025815 0.427297 0.082 Uiso 0.123(10) 1 calc R U P I -1
H90F H 0.541878 -0.016935 0.408714 0.082 Uiso 0.123(10) 1 calc R U P I -1
C90D C 0.558(2) 0.006(5) 0.479(3) 0.072(14) Uani 0.123(10) 1 d D U P I -1
H90G H 0.560269 0.071241 0.475259 0.087 Uiso 0.123(10) 1 calc R U P I -1
H90H H 0.578551 -0.014830 0.503770 0.087 Uiso 0.123(10) 1 calc R U P I -1
C90E C 0.518(3) -0.015(5) 0.491(4) 0.071(15) Uani 0.123(10) 1 d D U P I -1
H90I H 0.496272 0.003598 0.465664 0.085 Uiso 0.123(10) 1 calc R U P I -1
H90J H 0.514624 0.018028 0.519065 0.085 Uiso 0.123(10) 1 calc R U P I -1
C90F C 0.515(2) -0.117(5) 0.499(3) 0.068(14) Uani 0.123(10) 1 d D U P I -1
H90K H 0.490904 -0.141730 0.480365 0.082 Uiso 0.123(10) 1 calc R U P I -1
H90L H 0.514619 -0.128998 0.531944 0.082 Uiso 0.123(10) 1 calc R U P I -1
C91A C 0.4900(9) 0.190(3) 0.4865(11) 0.083(8) Uani 0.377(10) 1 d D U P I -2
H91A H 0.483568 0.254221 0.487674 0.100 Uiso 0.377(10) 1 calc R U P I -2
H91B H 0.475458 0.163640 0.457517 0.100 Uiso 0.377(10) 1 calc R U P I -2
C91B C 0.5341(9) 0.175(2) 0.4917(14) 0.082(8) Uani 0.377(10) 1 d D U P I -2
H91C H 0.545489 0.215573 0.471456 0.099 Uiso 0.377(10) 1 calc R U P I -2
H91D H 0.547611 0.183969 0.523860 0.099 Uiso 0.377(10) 1 calc R U P I -2
C91C C 0.5369(11) 0.078(2) 0.4773(13) 0.080(8) Uani 0.377(10) 1 d D U P I -2
H91E H 0.534004 0.076952 0.443438 0.096 Uiso 0.377(10) 1 calc R U P I -2
H91F H 0.563565 0.056746 0.490261 0.096 Uiso 0.377(10) 1 calc R U P I -2
C91D C 0.5088(14) 0.012(2) 0.4902(14) 0.080(8) Uani 0.377(10) 1 d D U P I -2
H91G H 0.523704 -0.041448 0.502532 0.096 Uiso 0.377(10) 1 calc R U P I -2
H91H H 0.490799 -0.005875 0.461708 0.096 Uiso 0.377(10) 1 calc R U P I -2
C91E C 0.4843(13) 0.040(2) 0.5243(13) 0.078(8) Uani 0.377(10) 1 d D U P I -2
H91I H 0.457718 0.015478 0.514813 0.093 Uiso 0.377(10) 1 calc R U P I -2
H91J H 0.495698 0.014800 0.554733 0.093 Uiso 0.377(10) 1 calc R U P I -2
C91F C 0.4816(13) 0.139(2) 0.5286(12) 0.082(8) Uani 0.377(10) 1 d D U P I -2
H91K H 0.500460 0.159129 0.556107 0.098 Uiso 0.377(10) 1 calc R U P I -2
H91L H 0.455118 0.155098 0.533250 0.098 Uiso 0.377(10) 1 calc R U P I -2
C92A C 0.0227(15) 0.390(3) -0.0263(17) 0.050(9) Uani 0.221(10) 1 d D U P J -1
H92A H 0.015373 0.390081 -0.060229 0.060 Uiso 0.221(10) 1 calc R U P J -1
H92B H 0.051554 0.391224 -0.018393 0.060 Uiso 0.221(10) 1 calc R U P J -1
C92B C 0.0081(14) 0.476(3) -0.0095(19) 0.056(9) Uani 0.221(10) 1 d D U P J -1
H92C H 0.030619 0.508536 0.008819 0.067 Uiso 0.221(10) 1 calc R U P J -1
H92D H -0.002466 0.513946 -0.036414 0.067 Uiso 0.221(10) 1 calc R U P J -1
C92C C -0.0226(14) 0.466(3) 0.0192(19) 0.055(9) Uani 0.221(10) 1 d D U P J -1
H92E H -0.014430 0.501543 0.047690 0.066 Uiso 0.221(10) 1 calc R U P J -1
H92F H -0.047036 0.493488 0.002180 0.066 Uiso 0.221(10) 1 calc R U P J -1
C92D C -0.0313(14) 0.374(3) 0.032(2) 0.064(9) Uani 0.221(10) 1 d D U P J -1
H92G H -0.050901 0.347340 0.007072 0.077 Uiso 0.221(10) 1 calc R U P J -1
H92H H -0.042927 0.375893 0.060020 0.077 Uiso 0.221(10) 1 calc R U P J -1
C92E C 0.0048(15) 0.314(4) 0.0412(13) 0.070(9) Uani 0.221(10) 1 d D U P J -1
H92I H -0.000233 0.255925 0.055203 0.084 Uiso 0.221(10) 1 calc R U P J -1
H92J H 0.027521 0.343901 0.060250 0.084 Uiso 0.221(10) 1 calc R U P J -1
C92F C 0.0092(15) 0.304(3) -0.0092(14) 0.062(9) Uani 0.221(10) 1 d D U P J -1
H92K H 0.028307 0.255938 -0.011704 0.074 Uiso 0.221(10) 1 calc R U P J -1
H92L H -0.016196 0.286499 -0.028344 0.074 Uiso 0.221(10) 1 calc R U P J -1
C93A C 0.0661(15) 0.545(5) -0.0529(16) 0.15(2) Uani 0.279(10) 1 d D U P J -2
H93A H 0.085537 0.563556 -0.025633 0.174 Uiso 0.279(10) 1 calc R U P J -2
H93B H 0.078047 0.498534 -0.069528 0.174 Uiso 0.279(10) 1 calc R U P J -2
C93B C 0.0541(19) 0.626(5) -0.0844(16) 0.16(2) Uani 0.279(10) 1 d D U P J -2
H93C H 0.029758 0.613581 -0.106677 0.192 Uiso 0.279(10) 1 calc R U P J -2
H93D H 0.074908 0.641344 -0.101678 0.192 Uiso 0.279(10) 1 calc R U P J -2
C93C C 0.048(2) 0.705(4) -0.053(2) 0.17(2) Uani 0.279(10) 1 d D U P J -2
H93E H 0.022743 0.735442 -0.063802 0.204 Uiso 0.279(10) 1 calc R U P J -2
H93F H 0.069409 0.748588 -0.049397 0.204 Uiso 0.279(10) 1 calc R U P J -2
C93D C 0.048(2) 0.655(5) -0.0068(19) 0.18(2) Uani 0.279(10) 1 d D U P J -2
H93G H 0.044791 0.697848 0.017640 0.216 Uiso 0.279(10) 1 calc R U P J -2
H93H H 0.072392 0.621351 0.002923 0.216 Uiso 0.279(10) 1 calc R U P J -2
C93E C 0.0126(16) 0.589(5) -0.015(2) 0.18(2) Uani 0.279(10) 1 d D U P J -2
H93I H 0.004572 0.571782 0.013774 0.212 Uiso 0.279(10) 1 calc R U P J -2
H93J H -0.010081 0.614702 -0.036490 0.212 Uiso 0.279(10) 1 calc R U P J -2
C93F C 0.0294(19) 0.507(4) -0.038(2) 0.17(2) Uani 0.279(10) 1 d D U P J -2
H93K H 0.036436 0.457783 -0.014919 0.200 Uiso 0.279(10) 1 calc R U P J -2
H93L H 0.010384 0.483782 -0.064104 0.200 Uiso 0.279(10) 1 calc R U P J -2
C94A C -0.083(3) 0.257(4) 0.343(3) 0.22(3) Uani 0.33 1 d D U P K 1
H94A H -0.083460 0.220225 0.370495 0.267 Uiso 0.33 1 calc R U P K 1
H94B H -0.085554 0.216663 0.316141 0.267 Uiso 0.33 1 calc R U P K 1
C94B C -0.119(2) 0.321(7) 0.336(3) 0.23(3) Uani 0.33 1 d D U P K 1
H94C H -0.115947 0.366669 0.312317 0.276 Uiso 0.33 1 calc R U P K 1
H94D H -0.142938 0.286439 0.324008 0.276 Uiso 0.33 1 calc R U P K 1
C94C C -0.1227(19) 0.368(6) 0.381(3) 0.21(3) Uani 0.33 1 d D U P K 1
H94E H -0.139194 0.332570 0.397675 0.250 Uiso 0.33 1 calc R U P K 1
H94F H -0.133915 0.428549 0.374620 0.250 Uiso 0.33 1 calc R U P K 1
C94D C -0.080(2) 0.372(5) 0.4069(19) 0.19(3) Uani 0.33 1 d D U P K 1
H94G H -0.072795 0.313818 0.421901 0.225 Uiso 0.33 1 calc R U P K 1
H94H H -0.077986 0.418423 0.431235 0.225 Uiso 0.33 1 calc R U P K 1
C94E C -0.052(2) 0.395(5) 0.375(3) 0.20(3) Uani 0.33 1 d D U P K 1
H94I H -0.063020 0.442108 0.352395 0.239 Uiso 0.33 1 calc R U P K 1
H94J H -0.026680 0.417670 0.392499 0.239 Uiso 0.33 1 calc R U P K 1
C94F C -0.045(2) 0.309(6) 0.349(2) 0.20(3) Uani 0.33 1 d D U P K 1
H94K H -0.038120 0.323363 0.318474 0.237 Uiso 0.33 1 calc R U P K 1
H94L H -0.023027 0.273491 0.366754 0.237 Uiso 0.33 1 calc R U P K 1
C95A C 0.112(2) 0.014(8) 0.553(4) 0.27(3) Uani 0.33 1 d D U P L -1
H95A H 0.123591 -0.008057 0.583520 0.327 Uiso 0.33 1 calc R U P L -1
H95B H 0.131634 0.012800 0.532987 0.327 Uiso 0.33 1 calc R U P L -1
C95B C 0.076(4) -0.046(6) 0.531(4) 0.27(3) Uani 0.33 1 d D U P L -1
H95C H 0.075037 -0.053776 0.497905 0.321 Uiso 0.33 1 calc R U P L -1
H95D H 0.078537 -0.105992 0.546001 0.321 Uiso 0.33 1 calc R U P L -1
C95C C 0.040(3) 0.004(7) 0.541(3) 0.26(3) Uani 0.33 1 d D U P L -1
H95E H 0.017361 -0.037796 0.536666 0.313 Uiso 0.33 1 calc R U P L -1
H95F H 0.044712 0.025821 0.572779 0.313 Uiso 0.33 1 calc R U P L -1
C95D C 0.030(2) 0.084(7) 0.508(4) 0.24(3) Uani 0.33 1 d D U P L -1
H95G H 0.009206 0.120954 0.516618 0.294 Uiso 0.33 1 calc R U P L -1
H95H H 0.020671 0.062032 0.475829 0.294 Uiso 0.33 1 calc R U P L -1
C95E C 0.068(3) 0.140(6) 0.510(3) 0.20(3) Uani 0.33 1 d D U P L -1
H95I H 0.080195 0.127544 0.483389 0.242 Uiso 0.33 1 calc R U P L -1
H95J H 0.062319 0.204670 0.511147 0.242 Uiso 0.33 1 calc R U P L -1
C95F C 0.096(2) 0.110(7) 0.555(3) 0.26(3) Uani 0.33 1 d D U P L -1
H95K H 0.117913 0.152472 0.562154 0.307 Uiso 0.33 1 calc R U P L -1
H95L H 0.081330 0.113432 0.581084 0.307 Uiso 0.33 1 calc R U P L -1


_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
Zn1 N161 2.099(19) 3_545 ?
Zn1 N101 2.099(17) . ?
Zn1 I11 2.540(10) . ?
Zn1 I12 2.543(13) . ?
Zn1A N101 2.008(19) . ?
Zn1A N161 2.01(2) 3_545 ?
Zn1A I14 2.518(17) . ?
Zn1A I13 2.540(14) . ?
Zn2 N111 2.028(17) . ?
Zn2 N141 2.075(17) . ?
Zn2 I22 2.468(14) . ?
Zn2 I21 2.606(15) . ?
Zn2A N141 2.07(2) . ?
Zn2A N111 2.08(2) . ?
Zn2A I23 2.46(3) . ?
Zn2A I24 2.59(2) . ?
Zn3 N261 2.070(11) 3_546 ?
Zn3 N121 2.088(11) . ?
Zn3 I32 2.529(2) . ?
Zn3 I31 2.541(2) . ?
Zn4 N201 2.041(11) . ?
Zn4 N151 2.069(9) . ?
Zn4 I42 2.517(2) . ?
Zn4 I41 2.5420(19) . ?
Zn5 N211 1.973(17) . ?
Zn5 N241 2.043(17) . ?
Zn5 I52 2.565(10) . ?
Zn5 I51 2.569(10) . ?
Zn5A N241 2.09(2) . ?
Zn5A N211 2.118(18) . ?
Zn5A I54 2.453(11) . ?
Zn5A I53 2.531(13) . ?
Zn6 N221 2.027(15) 3 ?
Zn6 N251 2.044(14) . ?
Zn6 I61 2.547(8) . ?
Zn6 I62 2.567(8) . ?
Zn6A N251 2.064(19) . ?
Zn6A N221 2.20(2) 3 ?
Zn6A I64 2.437(17) . ?
Zn6A I63 2.533(19) . ?
I64 C562 2.50(6) 4_566 ?
N101 C106 1.298(18) . ?
N101 C102 1.32(2) . ?
C102 C103 1.37(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.345(19) . ?
C103 H103 0.9500 . ?
C104 C105 1.40(2) . ?
C104 C131 1.487(18) . ?
C105 C106 1.40(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
N111 C112 1.327(19) . ?
N111 C116 1.35(2) . ?
C112 C113 1.40(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.402(19) . ?
C113 H113 0.9500 . ?
C114 C115 1.38(2) . ?
C114 C133 1.461(19) . ?
C115 C116 1.40(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C122 1.317(16) . ?
N121 C126 1.334(17) . ?
C122 C123 1.33(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.47(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.412(19) . ?
C124 C135 1.42(2) . ?
C125 C126 1.398(19) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 N136 1.317(18) . ?
C131 N132 1.368(18) . ?
N132 C133 1.327(16) . ?
C133 N134 1.387(16) . ?
N134 C135 1.351(16) . ?
C135 N136 1.342(16) . ?
N141 C142 1.32(2) . ?
N141 C146 1.325(19) . ?
C142 C143 1.33(2) . ?
C142 H142 0.9500 . ?
C143 C144 1.408(17) . ?
C143 H143 0.9500 . ?
C144 C145 1.35(2) . ?
C144 C171 1.436(19) . ?
C145 C146 1.430(18) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
N151 C156 1.284(17) . ?
N151 C152 1.30(2) . ?
C152 C153 1.34(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.397(19) . ?
C153 H153 0.9500 . ?
C154 C155 1.375(19) . ?
C154 C173 1.464(16) . ?
C155 C156 1.406(18) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N161 C162 1.30(2) . ?
N161 C166 1.364(19) . ?
C162 C163 1.39(2) . ?
C162 H162 0.9500 . ?
C163 C164 1.377(19) . ?
C163 H163 0.9500 . ?
C164 C165 1.37(2) . ?
C164 C175 1.435(19) . ?
C165 C166 1.42(2) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 N172 1.334(17) . ?
C171 N176 1.370(17) . ?
N172 C173 1.346(15) . ?
C173 N174 1.337(16) . ?
N174 C175 1.381(16) . ?
C175 N176 1.309(17) . ?
N201 C206 1.346(18) . ?
N201 C202 1.356(19) . ?
C202 C203 1.43(2) . ?
C202 H202 0.9500 . ?
C203 C204 1.32(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.340(18) . ?
C204 C231 1.555(19) . ?
C205 C206 1.38(2) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
N211 C212 1.26(2) . ?
N211 C216 1.34(2) . ?
C212 C213 1.42(2) . ?
C212 H212 0.9500 . ?
C213 C214 1.38(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.29(2) . ?
C214 C233 1.483(19) . ?
C215 C216 1.35(2) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N221 C222 1.31(2) . ?
N221 C226 1.378(18) . ?
C222 C223 1.36(2) . ?
C222 H222 0.9500 . ?
C223 C224 1.36(2) . ?
C223 H223 0.9500 . ?
C224 C225 1.39(2) . ?
C224 C235 1.486(19) . ?
C225 C226 1.330(19) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 N236 1.308(18) . ?
C231 N232 1.342(17) . ?
N232 C233 1.348(18) . ?
C233 N234 1.301(18) . ?
N234 C235 1.316(17) . ?
C235 N236 1.312(18) . ?
N241 C242 1.27(2) . ?
N241 C246 1.36(2) . ?
C242 C243 1.32(2) . ?
C242 H242 0.9500 . ?
C243 C244 1.45(2) . ?
C243 H243 0.9500 . ?
C244 C245 1.319(19) . ?
C244 C271 1.501(19) . ?
C245 C246 1.38(2) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
N251 C252 1.325(18) . ?
N251 C256 1.36(2) . ?
C252 C253 1.345(19) . ?
C252 H252 0.9500 . ?
C253 C254 1.36(2) . ?
C253 H253 0.9500 . ?
C254 C255 1.343(19) . ?
C254 C273 1.530(16) . ?
C255 C256 1.37(2) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N261 C266 1.331(15) . ?
N261 C262 1.333(19) . ?
C262 C263 1.40(2) . ?
C262 H262 0.9500 . ?
C263 C264 1.359(19) . ?
C263 H263 0.9500 . ?
C264 C265 1.41(2) . ?
C264 C275 1.489(17) . ?
C265 C266 1.347(17) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C271 N276 1.322(17) . ?
C271 N272 1.340(17) . ?
N272 C273 1.328(18) . ?
C273 N274 1.341(15) . ?
N274 C275 1.320(15) . ?
C275 N276 1.320(18) . ?
C301 C302 1.42(3) . ?
C301 C306 1.49(2) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 O310 1.24(3) . ?
C302 C303 1.45(3) . ?
C303 C304 1.30(3) . ?
C303 H303 0.9500 . ?
C304 C305 1.48(3) . ?
C304 H304 0.9500 . ?
C305 O309 1.52(2) . ?
C305 C311 1.56(3) . ?
C305 C306 1.60(3) . ?
C306 C307 1.43(3) . ?
C306 H306 1.0000 . ?
C307 C308 1.36(3) . ?
C307 C312 1.40(3) . ?
C308 O313 1.23(2) . ?
C308 O309 1.43(3) . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C312 H31D 0.9500 . ?
C312 H31E 0.9500 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C401 N407 1.448(19) . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
N407 O408 1.21(2) . ?
N407 O409 1.25(2) . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C411 N417 1.444(18) . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
N417 O418 1.23(2) . ?
N417 O419 1.250(19) . ?
C501 C502 1.42(4) . ?
C501 C506 1.49(3) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 O510 1.22(3) . ?
C502 C503 1.44(4) . ?
C503 C504 1.32(3) . ?
C503 H503 0.9500 . ?
C504 C505 1.50(3) . ?
C504 H504 0.9500 . ?
C505 O509 1.51(3) . ?
C505 C511 1.53(3) . ?
C505 C506 1.62(3) . ?
C506 C507 1.45(3) . ?
C506 H506 1.0000 . ?
C507 C508 1.38(4) . ?
C507 C512 1.42(4) . ?
C508 O513 1.24(3) . ?
C508 O509 1.47(3) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C512 H51D 0.9500 . ?
C512 H51E 0.9500 . ?
C601 C602 1.41(3) . ?
C601 C606 1.48(3) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 O610 1.23(3) . ?
C602 C603 1.44(3) . ?
C603 C604 1.30(3) . ?
C603 H603 0.9500 . ?
C604 C605 1.48(3) . ?
C604 H604 0.9500 . ?
C605 O609 1.50(3) . ?
C605 C611 1.54(3) . ?
C605 C606 1.62(3) . ?
C606 C607 1.44(3) . ?
C606 H606 1.0000 . ?
C607 C608 1.37(3) . ?
C607 C612 1.43(3) . ?
C608 O613 1.22(3) . ?
C608 O609 1.47(3) . ?
C611 H61A 0.9800 . ?
C611 H61B 0.9800 . ?
C611 H61C 0.9800 . ?
C612 H61D 0.9500 . ?
C612 H61E 0.9500 . ?
C551 C552 1.41(3) . ?
C551 C556 1.48(3) . ?
C551 H55A 0.9900 . ?
C551 H55B 0.9900 . ?
C552 O560 1.20(3) . ?
C552 C553 1.45(4) . ?
C553 C554 1.33(3) . ?
C553 H553 0.9500 . ?
C554 C555 1.48(3) . ?
C554 H554 0.9500 . ?
C555 O559 1.52(3) . ?
C555 C561 1.55(3) . ?
C555 C556 1.61(3) . ?
C556 C557 1.46(3) . ?
C556 H556 1.0000 . ?
C557 C558 1.38(4) . ?
C557 C562 1.43(4) . ?
C558 O563 1.23(3) . ?
C558 O559 1.48(3) . ?
C561 H56A 0.9800 . ?
C561 H56B 0.9800 . ?
C561 H56C 0.9800 . ?
C562 H56D 0.9500 . ?
C562 H56E 0.9500 . ?
C96A C96B 1.52(3) . ?
C96A C96F 1.54(3) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C96B C96C 1.53(3) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C96C C96D 1.52(3) . ?
C96C H96E 0.9900 . ?
C96C H96F 0.9900 . ?
C96D C96E 1.53(3) . ?
C96D H96G 0.9900 . ?
C96D H96H 0.9900 . ?
C96E C96F 1.55(3) . ?
C96E H96I 0.9900 . ?
C96E H96J 0.9900 . ?
C96F H96K 0.9900 . ?
C96F H96L 0.9900 . ?
C90A C90B 1.53(3) . ?
C90A C90F 1.56(3) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90B C90C 1.53(3) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C90C C90D 1.52(3) . ?
C90C H90E 0.9900 . ?
C90C H90F 0.9900 . ?
C90D C90E 1.54(3) . ?
C90D H90G 0.9900 . ?
C90D H90H 0.9900 . ?
C90E C90F 1.55(3) . ?
C90E H90I 0.9900 . ?
C90E H90J 0.9900 . ?
C90F H90K 0.9900 . ?
C90F H90L 0.9900 . ?
C91A C91F 1.53(2) . ?
C91A C91B 1.53(2) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C91B C91C 1.51(2) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C91C C91D 1.49(2) . ?
C91C H91E 0.9900 . ?
C91C H91F 0.9900 . ?
C91D C91E 1.50(2) . ?
C91D H91G 0.9900 . ?
C91D H91H 0.9900 . ?
C91E C91F 1.49(2) . ?
C91E H91I 0.9900 . ?
C91E H91J 0.9900 . ?
C91F H91K 0.9900 . ?
C91F H91L 0.9900 . ?
C92A C92F 1.50(3) . ?
C92A C92B 1.50(2) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C92B C92C 1.50(3) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C92C C92D 1.48(3) . ?
C92C H92E 0.9900 . ?
C92C H92F 0.9900 . ?
C92D C92E 1.53(3) . ?
C92D H92G 0.9900 . ?
C92D H92H 0.9900 . ?
C92E C92F 1.54(3) . ?
C92E H92I 0.9900 . ?
C92E H92J 0.9900 . ?
C92F H92K 0.9900 . ?
C92F H92L 0.9900 . ?
C93A C93B 1.54(3) . ?
C93A C93F 1.55(3) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C93B C93C 1.54(3) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C93C C93D 1.55(3) . ?
C93C H93E 0.9900 . ?
C93C H93F 0.9900 . ?
C93D C93E 1.55(3) . ?
C93D H93G 0.9900 . ?
C93D H93H 0.9900 . ?
C93E C93F 1.55(3) . ?
C93E H93I 0.9900 . ?
C93E H93J 0.9900 . ?
C93F H93K 0.9900 . ?
C93F H93L 0.9900 . ?
C94A C94F 1.54(3) . ?
C94A C94B 1.54(3) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C94B C94C 1.53(3) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C94C C94D 1.54(3) . ?
C94C H94E 0.9900 . ?
C94C H94F 0.9900 . ?
C94D C94E 1.55(3) . ?
C94D H94G 0.9900 . ?
C94D H94H 0.9900 . ?
C94E C94F 1.54(3) . ?
C94E H94I 0.9900 . ?
C94E H94J 0.9900 . ?
C94F H94K 0.9900 . ?
C94F H94L 0.9900 . ?
C95A C95F 1.55(3) . ?
C95A C95B 1.55(3) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95B C95C 1.55(3) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C95C C95D 1.54(3) . ?
C95C H95E 0.9900 . ?
C95C H95F 0.9900 . ?
C95D C95E 1.56(3) . ?
C95D H95G 0.9900 . ?
C95D H95H 0.9900 . ?
C95E C95F 1.56(3) . ?
C95E H95I 0.9900 . ?
C95E H95J 0.9900 . ?
C95F H95K 0.9900 . ?
C95F H95L 0.9900 . ?

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
N161 Zn1 N101 97.8(7) 3_545 . ?
N161 Zn1 I11 108.7(6) 3_545 . ?
N101 Zn1 I11 109.3(6) . . ?
N161 Zn1 I12 111.0(6) 3_545 . ?
N101 Zn1 I12 104.5(5) . . ?
I11 Zn1 I12 122.6(6) . . ?
N101 Zn1A N161 103.9(9) . 3_545 ?
N101 Zn1A I14 107.6(7) . . ?
N161 Zn1A I14 113.0(7) 3_545 . ?
N101 Zn1A I13 104.7(8) . . ?
N161 Zn1A I13 103.1(7) 3_545 . ?
I14 Zn1A I13 122.9(7) . . ?
N111 Zn2 N141 104.6(8) . . ?
N111 Zn2 I22 106.8(7) . . ?
N141 Zn2 I22 105.0(6) . . ?
N111 Zn2 I21 107.1(6) . . ?
N141 Zn2 I21 108.6(7) . . ?
I22 Zn2 I21 123.2(6) . . ?
N141 Zn2A N111 103.1(10) . . ?
N141 Zn2A I23 107.1(10) . . ?
N111 Zn2A I23 103.7(9) . . ?
N141 Zn2A I24 106.7(10) . . ?
N111 Zn2A I24 107.1(9) . . ?
I23 Zn2A I24 126.8(9) . . ?
N261 Zn3 N121 97.1(4) 3_546 . ?
N261 Zn3 I32 109.8(3) 3_546 . ?
N121 Zn3 I32 107.2(3) . . ?
N261 Zn3 I31 101.9(3) 3_546 . ?
N121 Zn3 I31 108.9(3) . . ?
I32 Zn3 I31 127.63(8) . . ?
N201 Zn4 N151 98.8(4) . . ?
N201 Zn4 I42 106.6(3) . . ?
N151 Zn4 I42 110.6(3) . . ?
N201 Zn4 I41 107.4(3) . . ?
N151 Zn4 I41 101.9(3) . . ?
I42 Zn4 I41 127.88(8) . . ?
N211 Zn5 N241 104.0(7) . . ?
N211 Zn5 I52 109.7(6) . . ?
N241 Zn5 I52 110.2(6) . . ?
N211 Zn5 I51 104.8(6) . . ?
N241 Zn5 I51 103.5(6) . . ?
I52 Zn5 I51 123.0(4) . . ?
N241 Zn5A N211 97.4(7) . . ?
N241 Zn5A I54 113.8(7) . . ?
N211 Zn5A I54 104.7(6) . . ?
N241 Zn5A I53 109.4(6) . . ?
N211 Zn5A I53 107.8(6) . . ?
I54 Zn5A I53 120.8(5) . . ?
N221 Zn6 N251 103.8(6) 3 . ?
N221 Zn6 I61 110.2(5) 3 . ?
N251 Zn6 I61 111.2(5) . . ?
N221 Zn6 I62 105.1(5) 3 . ?
N251 Zn6 I62 102.2(4) . . ?
I61 Zn6 I62 122.6(4) . . ?
N251 Zn6A N221 97.4(8) . 3 ?
N251 Zn6A I64 110.3(8) . . ?
N221 Zn6A I64 116.6(9) 3 . ?
N251 Zn6A I63 102.5(8) . . ?
N221 Zn6A I63 99.9(8) 3 . ?
I64 Zn6A I63 125.8(8) . . ?
Zn6A I64 C562 71.5(16) . 4_566 ?
C106 N101 C102 118.0(12) . . ?
C106 N101 Zn1A 119.6(11) . . ?
C102 N101 Zn1A 122.4(11) . . ?
C106 N101 Zn1 122.9(10) . . ?
C102 N101 Zn1 118.5(10) . . ?
N101 C102 C103 123.0(14) . . ?
N101 C102 H102 118.5 . . ?
C103 C102 H102 118.5 . . ?
C104 C103 C102 120.1(15) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 117.8(13) . . ?
C103 C104 C131 124.3(12) . . ?
C105 C104 C131 117.7(12) . . ?
C104 C105 C106 117.2(14) . . ?
C104 C105 H105 121.4 . . ?
C106 C105 H105 121.4 . . ?
N101 C106 C105 123.1(14) . . ?
N101 C106 H106 118.4 . . ?
C105 C106 H106 118.4 . . ?
C112 N111 C116 119.5(13) . . ?
C112 N111 Zn2 124.9(12) . . ?
C116 N111 Zn2 115.5(10) . . ?
C112 N111 Zn2A 119.5(13) . . ?
C116 N111 Zn2A 120.7(12) . . ?
N111 C112 C113 126.0(15) . . ?
N111 C112 H112 117.0 . . ?
C113 C112 H112 117.0 . . ?
C112 C113 C114 115.0(14) . . ?
C112 C113 H113 122.5 . . ?
C114 C113 H113 122.5 . . ?
C115 C114 C113 118.7(14) . . ?
C115 C114 C133 120.3(13) . . ?
C113 C114 C133 120.9(13) . . ?
C114 C115 C116 123.1(15) . . ?
C114 C115 H115 118.5 . . ?
C116 C115 H115 118.5 . . ?
N111 C116 C115 117.6(14) . . ?
N111 C116 H116 121.2 . . ?
C115 C116 H116 121.2 . . ?
C122 N121 C126 121.0(13) . . ?
C122 N121 Zn3 117.7(10) . . ?
C126 N121 Zn3 121.1(9) . . ?
N121 C122 C123 123.3(15) . . ?
N121 C122 H122 118.3 . . ?
C123 C122 H122 118.3 . . ?
C122 C123 C124 119.4(13) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C125 C124 C135 123.4(13) . . ?
C125 C124 C123 115.0(13) . . ?
C135 C124 C123 121.4(12) . . ?
C126 C125 C124 120.0(13) . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
N121 C126 C125 120.7(13) . . ?
N121 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
N136 C131 N132 127.3(13) . . ?
N136 C131 C104 118.4(12) . . ?
N132 C131 C104 114.2(12) . . ?
C133 N132 C131 112.7(12) . . ?
N132 C133 N134 126.0(12) . . ?
N132 C133 C114 117.6(12) . . ?
N134 C133 C114 116.3(12) . . ?
C135 N134 C133 113.5(11) . . ?
N136 C135 N134 125.2(12) . . ?
N136 C135 C124 118.1(12) . . ?
N134 C135 C124 116.8(11) . . ?
C131 N136 C135 114.8(12) . . ?
C142 N141 C146 119.5(12) . . ?
C142 N141 Zn2A 119.7(12) . . ?
C146 N141 Zn2A 120.6(13) . . ?
C142 N141 Zn2 123.9(11) . . ?
C146 N141 Zn2 116.6(12) . . ?
N141 C142 C143 125.9(14) . . ?
N141 C142 H142 117.1 . . ?
C143 C142 H142 117.1 . . ?
C142 C143 C144 117.6(15) . . ?
C142 C143 H143 121.2 . . ?
C144 C143 H143 121.2 . . ?
C145 C144 C143 117.2(12) . . ?
C145 C144 C171 121.8(11) . . ?
C143 C144 C171 121.0(12) . . ?
C144 C145 C146 121.7(13) . . ?
C144 C145 H145 119.2 . . ?
C146 C145 H145 119.2 . . ?
N141 C146 C145 117.8(15) . . ?
N141 C146 H146 121.1 . . ?
C145 C146 H146 121.1 . . ?
C156 N151 C152 118.3(12) . . ?
C156 N151 Zn4 123.9(10) . . ?
C152 N151 Zn4 117.3(9) . . ?
N151 C152 C153 124.9(14) . . ?
N151 C152 H152 117.5 . . ?
C153 C152 H152 117.5 . . ?
C152 C153 C154 119.1(15) . . ?
C152 C153 H153 120.4 . . ?
C154 C153 H153 120.4 . . ?
C155 C154 C153 115.8(11) . . ?
C155 C154 C173 123.1(10) . . ?
C153 C154 C173 121.1(12) . . ?
C154 C155 C156 119.8(12) . . ?
C154 C155 H155 120.1 . . ?
C156 C155 H155 120.1 . . ?
N151 C156 C155 122.0(14) . . ?
N151 C156 H156 119.0 . . ?
C155 C156 H156 119.0 . . ?
C162 N161 C166 117.1(14) . . ?
C162 N161 Zn1A 119.5(12) . 3_455 ?
C166 N161 Zn1A 123.4(12) . 3_455 ?
C162 N161 Zn1 126.9(11) . 3_455 ?
C166 N161 Zn1 115.9(11) . 3_455 ?
N161 C162 C163 124.0(15) . . ?
N161 C162 H162 118.0 . . ?
C163 C162 H162 118.0 . . ?
C164 C163 C162 120.3(15) . . ?
C164 C163 H163 119.9 . . ?
C162 C163 H163 119.9 . . ?
C165 C164 C163 116.9(14) . . ?
C165 C164 C175 120.2(12) . . ?
C163 C164 C175 123.0(12) . . ?
C164 C165 C166 119.8(15) . . ?
C164 C165 H165 120.1 . . ?
C166 C165 H165 120.1 . . ?
N161 C166 C165 121.6(15) . . ?
N161 C166 H166 119.2 . . ?
C165 C166 H166 119.2 . . ?
N172 C171 N176 124.1(13) . . ?
N172 C171 C144 115.9(12) . . ?
N176 C171 C144 119.9(12) . . ?
C171 N172 C173 115.7(11) . . ?
N174 C173 N172 124.2(12) . . ?
N174 C173 C154 116.6(11) . . ?
N172 C173 C154 119.1(11) . . ?
C173 N174 C175 115.7(11) . . ?
N176 C175 N174 123.6(12) . . ?
N176 C175 C164 121.1(11) . . ?
N174 C175 C164 115.2(11) . . ?
C175 N176 C171 116.2(12) . . ?
C206 N201 C202 116.1(12) . . ?
C206 N201 Zn4 124.3(9) . . ?
C202 N201 Zn4 118.1(9) . . ?
N201 C202 C203 121.5(14) . . ?
N201 C202 H202 119.3 . . ?
C203 C202 H202 119.3 . . ?
C204 C203 C202 118.0(15) . . ?
C204 C203 H203 121.0 . . ?
C202 C203 H203 121.0 . . ?
C203 C204 C205 122.3(13) . . ?
C203 C204 C231 116.5(13) . . ?
C205 C204 C231 121.0(12) . . ?
C204 C205 C206 117.9(13) . . ?
C204 C205 H205 121.1 . . ?
C206 C205 H205 121.1 . . ?
N201 C206 C205 124.1(12) . . ?
N201 C206 H206 117.9 . . ?
C205 C206 H206 117.9 . . ?
C212 N211 C216 115.8(16) . . ?
C212 N211 Zn5 124.0(13) . . ?
C216 N211 Zn5 120.1(13) . . ?
C212 N211 Zn5A 118.1(13) . . ?
C216 N211 Zn5A 125.8(13) . . ?
N211 C212 C213 126(2) . . ?
N211 C212 H212 116.9 . . ?
C213 C212 H212 116.9 . . ?
C214 C213 C212 114.8(17) . . ?
C214 C213 H213 122.6 . . ?
C212 C213 H213 122.6 . . ?
C215 C214 C213 118.6(14) . . ?
C215 C214 C233 125.0(14) . . ?
C213 C214 C233 116.2(15) . . ?
C214 C215 C216 122.9(14) . . ?
C214 C215 H215 118.5 . . ?
C216 C215 H215 118.5 . . ?
N211 C216 C215 121.5(16) . . ?
N211 C216 H216 119.2 . . ?
C215 C216 H216 119.2 . . ?
C222 N221 C226 118.2(13) . . ?
C222 N221 Zn6 117.6(11) . 3_445 ?
C226 N221 Zn6 124.1(11) . 3_445 ?
C222 N221 Zn6A 125.8(12) . 3_445 ?
C226 N221 Zn6A 116.0(11) . 3_445 ?
Zn6 N221 Zn6A 8.4(6) 3_445 3_445 ?
N221 C222 C223 124.6(15) . . ?
N221 C222 H222 117.7 . . ?
C223 C222 H222 117.7 . . ?
C224 C223 C222 117.7(15) . . ?
C224 C223 H223 121.1 . . ?
C222 C223 H223 121.1 . . ?
C223 C224 C225 117.7(13) . . ?
C223 C224 C235 119.4(14) . . ?
C225 C224 C235 122.9(12) . . ?
C226 C225 C224 122.4(13) . . ?
C226 C225 H225 118.8 . . ?
C224 C225 H225 118.8 . . ?
C225 C226 N221 119.1(14) . . ?
C225 C226 H226 120.4 . . ?
N221 C226 H226 120.4 . . ?
N236 C231 N232 127.1(13) . . ?
N236 C231 C204 118.5(12) . . ?
N232 C231 C204 114.4(13) . . ?
C231 N232 C233 113.6(13) . . ?
N234 C233 N232 122.7(13) . . ?
N234 C233 C214 123.1(14) . . ?
N232 C233 C214 114.1(14) . . ?
C233 N234 C235 117.6(12) . . ?
N236 C235 N234 125.2(13) . . ?
N236 C235 C224 116.4(13) . . ?
N234 C235 C224 118.2(13) . . ?
C231 N236 C235 113.4(12) . . ?
C242 N241 C246 117.3(15) . . ?
C242 N241 Zn5 126.5(13) . . ?
C246 N241 Zn5 115.9(12) . . ?
C242 N241 Zn5A 117.6(13) . . ?
C246 N241 Zn5A 125.1(12) . . ?
N241 C242 C243 126.6(17) . . ?
N241 C242 H242 116.7 . . ?
C243 C242 H242 116.7 . . ?
C242 C243 C244 117.3(15) . . ?
C242 C243 H243 121.3 . . ?
C244 C243 H243 121.3 . . ?
C245 C244 C243 116.9(14) . . ?
C245 C244 C271 124.9(14) . . ?
C243 C244 C271 117.7(13) . . ?
C244 C245 C246 120.8(15) . . ?
C244 C245 H245 119.6 . . ?
C246 C245 H245 119.6 . . ?
N241 C246 C245 121.0(15) . . ?
N241 C246 H246 119.5 . . ?
C245 C246 H246 119.5 . . ?
C252 N251 C256 116.4(12) . . ?
C252 N251 Zn6 121.7(11) . . ?
C256 N251 Zn6 121.9(9) . . ?
C252 N251 Zn6A 124.6(11) . . ?
C256 N251 Zn6A 118.1(10) . . ?
N251 C252 C253 125.5(15) . . ?
N251 C252 H252 117.3 . . ?
C253 C252 H252 117.3 . . ?
C252 C253 C254 117.6(13) . . ?
C252 C253 H253 121.2 . . ?
C254 C253 H253 121.2 . . ?
C255 C254 C253 118.9(13) . . ?
C255 C254 C273 122.6(14) . . ?
C253 C254 C273 118.1(12) . . ?
C254 C255 C256 121.2(15) . . ?
C254 C255 H255 119.4 . . ?
C256 C255 H255 119.4 . . ?
N251 C256 C255 120.2(13) . . ?
N251 C256 H256 119.9 . . ?
C255 C256 H256 119.9 . . ?
C266 N261 C262 117.1(12) . . ?
C266 N261 Zn3 124.2(10) . 3_454 ?
C262 N261 Zn3 117.6(9) . 3_454 ?
N261 C262 C263 123.5(14) . . ?
N261 C262 H262 118.3 . . ?
C263 C262 H262 118.3 . . ?
C264 C263 C262 117.4(14) . . ?
C264 C263 H263 121.3 . . ?
C262 C263 H263 121.3 . . ?
C263 C264 C265 119.2(12) . . ?
C263 C264 C275 118.2(13) . . ?
C265 C264 C275 122.6(12) . . ?
C266 C265 C264 118.7(12) . . ?
C266 C265 H265 120.6 . . ?
C264 C265 H265 120.6 . . ?
N261 C266 C265 123.9(14) . . ?
N261 C266 H266 118.1 . . ?
C265 C266 H266 118.1 . . ?
N276 C271 N272 126.0(12) . . ?
N276 C271 C244 116.6(13) . . ?
N272 C271 C244 117.3(13) . . ?
C273 N272 C271 113.7(11) . . ?
N272 C273 N274 125.9(11) . . ?
N272 C273 C254 117.3(11) . . ?
N274 C273 C254 116.8(13) . . ?
C275 N274 C273 113.1(11) . . ?
N274 C275 N276 127.4(11) . . ?
N274 C275 C264 116.4(12) . . ?
N276 C275 C264 116.2(11) . . ?
C275 N276 C271 113.6(11) . . ?
C302 C301 C306 115.4(19) . . ?
C302 C301 H30A 108.4 . . ?
C306 C301 H30A 108.4 . . ?
C302 C301 H30B 108.4 . . ?
C306 C301 H30B 108.4 . . ?
H30A C301 H30B 107.5 . . ?
O310 C302 C301 121(3) . . ?
O310 C302 C303 117(3) . . ?
C301 C302 C303 120.1(19) . . ?
C304 C303 C302 117(2) . . ?
C304 C303 H303 121.3 . . ?
C302 C303 H303 121.3 . . ?
C303 C304 C305 129(2) . . ?
C303 C304 H304 115.6 . . ?
C305 C304 H304 115.6 . . ?
C304 C305 O309 105.9(16) . . ?
C304 C305 C311 115.0(18) . . ?
O309 C305 C311 112.5(16) . . ?
C304 C305 C306 108.3(16) . . ?
O309 C305 C306 99.5(15) . . ?
C311 C305 C306 114.2(16) . . ?
C307 C306 C301 119.3(19) . . ?
C307 C306 C305 100.5(15) . . ?
C301 C306 C305 110.1(17) . . ?
C307 C306 H306 108.8 . . ?
C301 C306 H306 108.8 . . ?
C305 C306 H306 108.8 . . ?
C308 C307 C312 116(2) . . ?
C308 C307 C306 115.5(18) . . ?
C312 C307 C306 128(2) . . ?
O313 C308 C307 145(2) . . ?
O313 C308 O309 110(2) . . ?
C307 C308 O309 104.8(18) . . ?
C308 O309 C305 111.2(15) . . ?
C305 C311 H31A 109.5 . . ?
C305 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
C305 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C307 C312 H31D 120.0 . . ?
C307 C312 H31E 120.0 . . ?
H31D C312 H31E 120.0 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 N407 118.2(13) . . ?
C406 C401 N407 121.8(13) . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
O408 N407 O409 132(3) . . ?
O408 N407 C401 111(2) . . ?
O409 N407 C401 115(2) . . ?
C412 C411 C416 120.0 . . ?
C412 C411 N417 118.3(16) . . ?
C416 C411 N417 121.7(16) . . ?
C413 C412 C411 120.0 . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C412 C413 C414 120.0 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
O418 N417 O419 127(2) . . ?
O418 N417 C411 115(2) . . ?
O419 N417 C411 117.2(17) . . ?
C502 C501 C506 117(3) . . ?
C502 C501 H50A 108.1 . . ?
C506 C501 H50A 108.1 . . ?
C502 C501 H50B 108.1 . . ?
C506 C501 H50B 108.1 . . ?
H50A C501 H50B 107.3 . . ?
O510 C502 C501 119(4) . . ?
O510 C502 C503 106(4) . . ?
C501 C502 C503 125(3) . . ?
C504 C503 C502 109(3) . . ?
C504 C503 H503 125.6 . . ?
C502 C503 H503 125.6 . . ?
C503 C504 C505 121(4) . . ?
C503 C504 H504 119.7 . . ?
C505 C504 H504 119.7 . . ?
C504 C505 O509 100(3) . . ?
C504 C505 C511 117(3) . . ?
O509 C505 C511 124(3) . . ?
C504 C505 C506 104(3) . . ?
O509 C505 C506 98(2) . . ?
C511 C505 C506 110(3) . . ?
C507 C506 C501 116(3) . . ?
C507 C506 C505 95(2) . . ?
C501 C506 C505 103(3) . . ?
C507 C506 H506 113.8 . . ?
C501 C506 H506 113.8 . . ?
C505 C506 H506 113.8 . . ?
C508 C507 C512 108(4) . . ?
C508 C507 C506 112(3) . . ?
C512 C507 C506 117(4) . . ?
O513 C508 C507 131(5) . . ?
O513 C508 O509 112(4) . . ?
C507 C508 O509 105(3) . . ?
C508 O509 C505 105(3) . . ?
C505 C511 H51A 109.5 . . ?
C505 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
C505 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C507 C512 H51D 120.0 . . ?
C507 C512 H51E 120.0 . . ?
H51D C512 H51E 120.0 . . ?
C602 C601 C606 117(3) . . ?
C602 C601 H60A 108.0 . . ?
C606 C601 H60A 108.0 . . ?
C602 C601 H60B 108.0 . . ?
C606 C601 H60B 108.0 . . ?
H60A C601 H60B 107.2 . . ?
O610 C602 C601 126(3) . . ?
O610 C602 C603 111(3) . . ?
C601 C602 C603 122(3) . . ?
C604 C603 C602 114(3) . . ?
C604 C603 H603 122.8 . . ?
C602 C603 H603 122.8 . . ?
C603 C604 C605 128(3) . . ?
C603 C604 H604 115.8 . . ?
C605 C604 H604 115.8 . . ?
C604 C605 O609 103(2) . . ?
C604 C605 C611 112(3) . . ?
O609 C605 C611 122(3) . . ?
C604 C605 C606 110(2) . . ?
O609 C605 C606 99.8(18) . . ?
C611 C605 C606 110(3) . . ?
C607 C606 C601 124(3) . . ?
C607 C606 C605 101.2(19) . . ?
C601 C606 C605 103(2) . . ?
C607 C606 H606 109.2 . . ?
C601 C606 H606 109.2 . . ?
C605 C606 H606 109.2 . . ?
C608 C607 C612 111(3) . . ?
C608 C607 C606 116(2) . . ?
C612 C607 C606 131(3) . . ?
O613 C608 C607 138(3) . . ?
O613 C608 O609 116(3) . . ?
C607 C608 O609 105(2) . . ?
C608 O609 C605 108.9(19) . . ?
C605 C611 H61A 109.5 . . ?
C605 C611 H61B 109.5 . . ?
H61A C611 H61B 109.5 . . ?
C605 C611 H61C 109.5 . . ?
H61A C611 H61C 109.5 . . ?
H61B C611 H61C 109.5 . . ?
C607 C612 H61D 120.0 . . ?
C607 C612 H61E 120.0 . . ?
H61D C612 H61E 120.0 . . ?
C552 C551 C556 115(3) . . ?
C552 C551 H55A 108.5 . . ?
C556 C551 H55A 108.5 . . ?
C552 C551 H55B 108.5 . . ?
C556 C551 H55B 108.5 . . ?
H55A C551 H55B 107.5 . . ?
O560 C552 C551 121(4) . . ?
O560 C552 C553 108(4) . . ?
C551 C552 C553 120(3) . . ?
C554 C553 C552 108(3) . . ?
C554 C553 H553 125.9 . . ?
C552 C553 H553 125.9 . . ?
C553 C554 C555 127(3) . . ?
C553 C554 H554 116.7 . . ?
C555 C554 H554 116.7 . . ?
C554 C555 O559 103(3) . . ?
C554 C555 C561 113(3) . . ?
O559 C555 C561 119(3) . . ?
C554 C555 C556 112(3) . . ?
O559 C555 C556 99(2) . . ?
C561 C555 C556 109(3) . . ?
C557 C556 C551 113(3) . . ?
C557 C556 C555 95(2) . . ?
C551 C556 C555 109(3) . . ?
C557 C556 H556 112.7 . . ?
C551 C556 H556 112.7 . . ?
C555 C556 H556 112.7 . . ?
C558 C557 C562 114(4) . . ?
C558 C557 C556 107(3) . . ?
C562 C557 C556 116(3) . . ?
O563 C558 C557 134(5) . . ?
O563 C558 O559 111(4) . . ?
C557 C558 O559 103(3) . . ?
C558 O559 C555 108(2) . . ?
C555 C561 H56A 109.5 . . ?
C555 C561 H56B 109.5 . . ?
H56A C561 H56B 109.5 . . ?
C555 C561 H56C 109.5 . . ?
H56A C561 H56C 109.5 . . ?
H56B C561 H56C 109.5 . . ?
C557 C562 H56D 120.0 . . ?
I64 C562 H56D 33.3 4_536 . ?
C557 C562 H56E 120.0 . . ?
I64 C562 H56E 90.3 4_536 . ?
H56D C562 H56E 120.0 . . ?
C96B C96A C96F 109(4) . . ?
C96B C96A H96A 109.9 . . ?
C96F C96A H96A 109.9 . . ?
C96B C96A H96B 109.9 . . ?
C96F C96A H96B 109.9 . . ?
H96A C96A H96B 108.3 . . ?
C96A C96B C96C 113(3) . . ?
C96A C96B H96C 109.0 . . ?
C96C C96B H96C 109.0 . . ?
C96A C96B H96D 109.0 . . ?
C96C C96B H96D 109.0 . . ?
H96C C96B H96D 107.8 . . ?
C96D C96C C96B 113(4) . . ?
C96D C96C H96E 108.9 . . ?
C96B C96C H96E 108.9 . . ?
C96D C96C H96F 108.9 . . ?
C96B C96C H96F 108.9 . . ?
H96E C96C H96F 107.7 . . ?
C96C C96D C96E 111(4) . . ?
C96C C96D H96G 109.5 . . ?
C96E C96D H96G 109.5 . . ?
C96C C96D H96H 109.5 . . ?
C96E C96D H96H 109.5 . . ?
H96G C96D H96H 108.1 . . ?
C96D C96E C96F 111(3) . . ?
C96D C96E H96I 109.5 . . ?
C96F C96E H96I 109.5 . . ?
C96D C96E H96J 109.5 . . ?
C96F C96E H96J 109.5 . . ?
H96I C96E H96J 108.1 . . ?
C96A C96F C96E 114(4) . . ?
C96A C96F H96K 108.7 . . ?
C96E C96F H96K 108.7 . . ?
C96A C96F H96L 108.7 . . ?
C96E C96F H96L 108.7 . . ?
H96K C96F H96L 107.6 . . ?
C90B C90A C90F 115(4) . . ?
C90B C90A H90A 108.5 . . ?
C90F C90A H90A 108.5 . . ?
C90B C90A H90B 108.5 . . ?
C90F C90A H90B 108.5 . . ?
H90A C90A H90B 107.5 . . ?
C90C C90B C90A 107(3) . . ?
C90C C90B H90C 110.4 . . ?
C90A C90B H90C 110.4 . . ?
C90C C90B H90D 110.4 . . ?
C90A C90B H90D 110.4 . . ?
H90C C90B H90D 108.6 . . ?
C90D C90C C90B 112(3) . . ?
C90D C90C H90E 109.2 . . ?
C90B C90C H90E 109.2 . . ?
C90D C90C H90F 109.2 . . ?
C90B C90C H90F 109.2 . . ?
H90E C90C H90F 107.9 . . ?
C90C C90D C90E 111(4) . . ?
C90C C90D H90G 109.4 . . ?
C90E C90D H90G 109.4 . . ?
C90C C90D H90H 109.4 . . ?
C90E C90D H90H 109.4 . . ?
H90G C90D H90H 108.0 . . ?
C90D C90E C90F 108(3) . . ?
C90D C90E H90I 110.0 . . ?
C90F C90E H90I 110.0 . . ?
C90D C90E H90J 110.0 . . ?
C90F C90E H90J 110.0 . . ?
H90I C90E H90J 108.4 . . ?
C90E C90F C90A 108(3) . . ?
C90E C90F H90K 110.0 . . ?
C90A C90F H90K 110.0 . . ?
C90E C90F H90L 110.0 . . ?
C90A C90F H90L 110.0 . . ?
H90K C90F H90L 108.4 . . ?
C91F C91A C91B 101(2) . . ?
C91F C91A H91A 111.6 . . ?
C91B C91A H91A 111.6 . . ?
C91F C91A H91B 111.6 . . ?
C91B C91A H91B 111.6 . . ?
H91A C91A H91B 109.4 . . ?
C91C C91B C91A 103(2) . . ?
C91C C91B H91C 111.1 . . ?
C91A C91B H91C 111.1 . . ?
C91C C91B H91D 111.1 . . ?
C91A C91B H91D 111.1 . . ?
H91C C91B H91D 109.1 . . ?
C91D C91C C91B 118(2) . . ?
C91D C91C H91E 107.7 . . ?
C91B C91C H91E 107.7 . . ?
C91D C91C H91F 107.7 . . ?
C91B C91C H91F 107.7 . . ?
H91E C91C H91F 107.1 . . ?
C91C C91D C91E 119(2) . . ?
C91C C91D H91G 107.7 . . ?
C91E C91D H91G 107.7 . . ?
C91C C91D H91H 107.7 . . ?
C91E C91D H91H 107.7 . . ?
H91G C91D H91H 107.1 . . ?
C91F C91E C91D 113(3) . . ?
C91F C91E H91I 109.0 . . ?
C91D C91E H91I 109.0 . . ?
C91F C91E H91J 109.0 . . ?
C91D C91E H91J 109.0 . . ?
H91I C91E H91J 107.8 . . ?
C91E C91F C91A 113(2) . . ?
C91E C91F H91K 109.0 . . ?
C91A C91F H91K 109.0 . . ?
C91E C91F H91L 109.0 . . ?
C91A C91F H91L 109.0 . . ?
H91K C91F H91L 107.8 . . ?
C92F C92A C92B 118(3) . . ?
C92F C92A H92A 107.7 . . ?
C92B C92A H92A 107.7 . . ?
C92F C92A H92B 107.7 . . ?
C92B C92A H92B 107.7 . . ?
H92A C92A H92B 107.1 . . ?
C92C C92B C92A 116(3) . . ?
C92C C92B H92C 108.4 . . ?
C92A C92B H92C 108.4 . . ?
C92C C92B H92D 108.4 . . ?
C92A C92B H92D 108.4 . . ?
H92C C92B H92D 107.5 . . ?
C92D C92C C92B 116(3) . . ?
C92D C92C H92E 108.2 . . ?
C92B C92C H92E 108.2 . . ?
C92D C92C H92F 108.2 . . ?
C92B C92C H92F 108.2 . . ?
H92E C92C H92F 107.4 . . ?
C92C C92D C92E 113(3) . . ?
C92C C92D H92G 109.0 . . ?
C92E C92D H92G 109.0 . . ?
C92C C92D H92H 109.0 . . ?
C92E C92D H92H 109.0 . . ?
H92G C92D H92H 107.8 . . ?
C92D C92E C92F 97(3) . . ?
C92D C92E H92I 112.4 . . ?
C92F C92E H92I 112.4 . . ?
C92D C92E H92J 112.4 . . ?
C92F C92E H92J 112.4 . . ?
H92I C92E H92J 110.0 . . ?
C92A C92F C92E 110(3) . . ?
C92A C92F H92K 109.7 . . ?
C92E C92F H92K 109.7 . . ?
C92A C92F H92L 109.7 . . ?
C92E C92F H92L 109.7 . . ?
H92K C92F H92L 108.2 . . ?
C93B C93A C93F 109(3) . . ?
C93B C93A H93A 109.9 . . ?
C93F C93A H93A 109.9 . . ?
C93B C93A H93B 109.9 . . ?
C93F C93A H93B 109.9 . . ?
H93A C93A H93B 108.3 . . ?
C93A C93B C93C 106(3) . . ?
C93A C93B H93C 110.5 . . ?
C93C C93B H93C 110.5 . . ?
C93A C93B H93D 110.5 . . ?
C93C C93B H93D 110.5 . . ?
H93C C93B H93D 108.7 . . ?
C93B C93C C93D 101(3) . . ?
C93B C93C H93E 111.5 . . ?
C93D C93C H93E 111.5 . . ?
C93B C93C H93F 111.5 . . ?
C93D C93C H93F 111.5 . . ?
H93E C93C H93F 109.3 . . ?
C93C C93D C93E 107(3) . . ?
C93C C93D H93G 110.3 . . ?
C93E C93D H93G 110.3 . . ?
C93C C93D H93H 110.3 . . ?
C93E C93D H93H 110.3 . . ?
H93G C93D H93H 108.5 . . ?
C93F C93E C93D 103(3) . . ?
C93F C93E H93I 111.3 . . ?
C93D C93E H93I 111.3 . . ?
C93F C93E H93J 111.3 . . ?
C93D C93E H93J 111.3 . . ?
H93I C93E H93J 109.2 . . ?
C93A C93F C93E 104(3) . . ?
C93A C93F H93K 111.0 . . ?
C93E C93F H93K 111.0 . . ?
C93A C93F H93L 111.0 . . ?
C93E C93F H93L 111.0 . . ?
H93K C93F H93L 109.0 . . ?
C94F C94A C94B 112(4) . . ?
C94F C94A H94A 109.2 . . ?
C94B C94A H94A 109.2 . . ?
C94F C94A H94B 109.2 . . ?
C94B C94A H94B 109.2 . . ?
H94A C94A H94B 107.9 . . ?
C94C C94B C94A 111(3) . . ?
C94C C94B H94C 109.4 . . ?
C94A C94B H94C 109.4 . . ?
C94C C94B H94D 109.4 . . ?
C94A C94B H94D 109.4 . . ?
H94C C94B H94D 108.0 . . ?
C94B C94C C94D 103(3) . . ?
C94B C94C H94E 111.1 . . ?
C94D C94C H94E 111.2 . . ?
C94B C94C H94F 111.1 . . ?
C94D C94C H94F 111.2 . . ?
H94E C94C H94F 109.1 . . ?
C94C C94D C94E 111(3) . . ?
C94C C94D H94G 109.3 . . ?
C94E C94D H94G 109.4 . . ?
C94C C94D H94H 109.3 . . ?
C94E C94D H94H 109.4 . . ?
H94G C94D H94H 108.0 . . ?
C94F C94E C94D 108(3) . . ?
C94F C94E H94I 110.1 . . ?
C94D C94E H94I 110.1 . . ?
C94F C94E H94J 110.1 . . ?
C94D C94E H94J 110.1 . . ?
H94I C94E H94J 108.4 . . ?
C94A C94F C94E 105(3) . . ?
C94A C94F H94K 110.8 . . ?
C94E C94F H94K 110.8 . . ?
C94A C94F H94L 110.8 . . ?
C94E C94F H94L 110.8 . . ?
H94K C94F H94L 108.9 . . ?
C95F C95A C95B 107(3) . . ?
C95F C95A H95A 110.3 . . ?
C95B C95A H95A 110.3 . . ?
C95F C95A H95B 110.3 . . ?
C95B C95A H95B 110.3 . . ?
H95A C95A H95B 108.6 . . ?
C95C C95B C95A 105(3) . . ?
C95C C95B H95C 110.7 . . ?
C95A C95B H95C 110.7 . . ?
C95C C95B H95D 110.7 . . ?
C95A C95B H95D 110.7 . . ?
H95C C95B H95D 108.8 . . ?
C95D C95C C95B 110(4) . . ?
C95D C95C H95E 109.6 . . ?
C95B C95C H95E 109.6 . . ?
C95D C95C H95F 109.6 . . ?
C95B C95C H95F 109.6 . . ?
H95E C95C H95F 108.1 . . ?
C95C C95D C95E 107(3) . . ?
C95C C95D H95G 110.3 . . ?
C95E C95D H95G 110.3 . . ?
C95C C95D H95H 110.3 . . ?
C95E C95D H95H 110.3 . . ?
H95G C95D H95H 108.5 . . ?
C95F C95E C95D 106(3) . . ?
C95F C95E H95I 110.5 . . ?
C95D C95E H95I 110.5 . . ?
C95F C95E H95J 110.5 . . ?
C95D C95E H95J 110.5 . . ?
H95I C95E H95J 108.7 . . ?
C95A C95F C95E 113(4) . . ?
C95A C95F H95K 109.1 . . ?
C95E C95F H95K 109.1 . . ?
C95A C95F H95L 109.1 . . ?
C95E C95F H95L 109.1 . . ?
H95K C95F H95L 107.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C106 H106 I12 0.95 3.09 3.741(14) 127.2 .
C106 H106 I14 0.95 3.00 3.670(15) 128.8 .
C106 H106 O510 0.95 2.50 3.15(4) 126.3 3
C112 H112 I22 0.95 3.09 3.728(19) 126.1 .
C112 H112 I24 0.95 3.02 3.73(2) 132.5 .
C122 H122 I32 0.95 3.07 3.739(16) 128.9 .
C123 H123 O409 0.95 2.61 3.42(2) 143.2 .
C125 H125 O613 0.95 2.55 3.18(3) 124.2 .
C126 H126 I31 0.95 3.23 3.855(13) 125.3 .
C126 H126 O613 0.95 2.61 3.21(3) 121.5 .
C142 H142 I42 0.95 3.15 3.929(15) 140.2 4_556
C145 H145 I12 0.95 3.14 3.930(16) 142.0 3_445
C145 H145 I14 0.95 3.23 3.942(17) 133.0 3_445
C146 H146 I21 0.95 3.06 3.745(16) 130.4 .
C146 H146 I23 0.95 3.07 3.691(18) 124.6 .
C153 H153 I21 0.95 3.26 3.73(2) 112.5 4_556
C156 H156 I11 0.95 3.25 3.885(19) 125.6 3_445
C156 H156 I13 0.95 3.14 3.78(2) 126.3 3_445
C162 H162 I14 0.95 3.22 3.86(2) 127.1 3_455
C162 H162 O309 0.95 2.63 3.24(2) 122.2 1_565
C163 H163 O313 0.95 2.44 3.36(2) 161.5 1_565
C166 H166 I11 0.95 3.07 3.740(19) 129.1 3_455
C166 H166 I13 0.95 3.07 3.664(19) 122.1 3_455
C202 H202 I42 0.95 3.12 3.739(15) 124.8 .
C206 H206 I41 0.95 3.23 3.842(14) 124.2 .
C212 H212 O610 0.95 2.54 3.23(5) 129.8 4_556
C215 H215 O310 0.95 2.36 3.16(2) 141.9 4_556
C216 H216 I52 0.95 3.08 3.741(17) 127.8 .
C216 H216 I54 0.95 3.16 3.753(18) 122.3 .
C226 H226 I62 0.95 3.10 3.718(15) 124.2 3_445
C242 H242 I51 0.95 3.11 3.746(19) 125.7 .
C242 H242 I53 0.95 3.03 3.75(2) 133.9 .
C245 H245 O560 0.95 2.48 3.16(4) 128.5 4_556
C246 H246 I52 0.95 3.25 3.846(15) 122.4 .
C252 H252 I52 0.95 3.30 3.960(17) 127.9 1_565
C252 H252 I61 0.95 3.27 3.894(16) 125.0 .
C252 H252 I63 0.95 3.13 3.730(18) 122.8 .
C253 H253 I52 0.95 3.34 3.938(15) 122.9 1_565
C253 H253 I54 0.95 3.15 3.898(16) 136.4 1_565
C256 H256 I32 0.95 3.10 3.867(15) 138.8 2_656
C266 H266 I51 0.95 3.16 3.752(15) 122.4 1_565
C301 H30A I64 0.99 3.14 3.87(3) 131.8 4_536
C303 H303 I23 0.95 3.12 3.85(3) 135.1 .
C306 H306 I62 1.00 3.30 4.04(2) 132.6 4_536
C306 H306 I64 1.00 3.08 3.80(2) 129.3 4_536
C311 H31A I62 0.98 3.26 3.73(2) 111.3 4_536
C311 H31C I12 0.98 3.17 4.14(2) 171.4 3_445
C311 H31C I14 0.98 2.71 3.69(3) 175.2 3_445
C406 H406 N172 0.95 2.65 3.528(17) 153.1 3
C412 H412 N274 0.95 2.66 3.435(18) 139.5 4_536
C504 H504 I22 0.95 3.02 3.72(5) 131.6 .
C511 H51A I61 0.98 3.59 4.15(7) 118.3 4_536
C511 H51C I52 0.98 3.30 4.05(7) 134.5 4_546
C604 H604 N417 0.95 2.64 3.40(4) 137.3 1_565
C604 H604 O419 0.95 2.60 3.37(4) 138.1 1_565
C611 H61C O419 0.98 2.78 3.58(7) 139.4 1_565
C551 H55A O563 0.99 2.29 3.09(8) 137.3 .
C553 H553 I24 0.95 3.13 3.68(5) 118.9 .
C556 H556 I63 1.00 3.15 3.92(5) 135.4 4_536
C561 H56C I54 0.98 3.05 3.75(5) 129.2 4_546
C562 H56D I64 0.95 1.79 2.50(6) 129.8 4_536
C562 H56E I63 0.95 2.30 3.20(7) 158.7 4_536

_refine_diff_density_max         1.341
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.226

####################################################################### 
# 
# 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_SHELXT_b
_database_code_depnum_ccdc_archive 'CCDC 1492161'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT410_SHELXT_b            
;
PROBLEM: Short Intra H...H Contact   H31K   ..  H94D    .       1.59 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the guest and the solvent molecule (cyclohexane) and unavoidable 
due to highly disordered feature of solvent molecules.
;
_vrf_PLAT411_SHELXT_b            
;
PROBLEM: Short Inter H...H Contact  H143   ..  H94L    ..       1.10 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the framework and the solvent molecule (cyclohexane) and unavoidable 
due to highly disordered feature of solvent molecules.
;
_vrf_PLAT412_SHELXT_b            
;
PROBLEM: Short Intra XH3 .. XHn     H31G   ..  H94A    ..       1.69 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the guest and the solvent molecule (cyclohexane) and unavoidable 
due to highly disordered feature of solvent molecules.
;
_vrf_PLAT413_SHELXT_b            
;
PROBLEM: Short Inter XH3 .. XHn     H31I   ..  H96A    ..       1.48 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the guest and the solvent molecule (cyclohexane) and unavoidable 
due to highly disordered feature of solvent molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C72 H48 N24 I12 Zn6), 2.58(C12 H14 O3), 3.97(C6 H12), 0.5(C12 H14 O4)'
_chemical_formula_sum            'C132.77 H138.74 I12 N24 O9.74 Zn6'
_chemical_formula_weight         4141.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   36.0217(6)
_cell_length_b                   14.6919(2)
_cell_length_c                   30.6728(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.672(2)
_cell_angle_gamma                90
_cell_volume                     15897.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36862
_cell_measurement_theta_min      4.1780
_cell_measurement_theta_max      75.6820

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             7989
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.602
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    19.759
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3040
_diffrn_reflns_number            83543
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.458
_diffrn_reflns_theta_max         76.137
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             32657
_reflns_number_gt                29965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1422P)²+35.3761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)
_chemical_absolute_configuration '3aS, 7aS'
_refine_ls_number_reflns         32657
_refine_ls_number_parameters     2233
_refine_ls_number_restraints     1266
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2050
_refine_ls_wR_factor_gt          0.1984
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67216(5) 0.14015(13) 0.52096(6) 0.0476(3) Uani 1 1 d . . . . .
I11 I 0.6323(3) 0.1564(7) 0.4450(3) 0.0513(16) Uani 0.44(5) 1 d . . P A 1
I12 I 0.7313(3) 0.2353(7) 0.5419(3) 0.0488(18) Uani 0.44(5) 1 d . . P A 1
I13 I 0.6258(5) 0.1619(8) 0.4453(3) 0.0733(19) Uani 0.56(5) 1 d . . P A 2
I14 I 0.7345(4) 0.2265(9) 0.5491(7) 0.075(2) Uani 0.56(5) 1 d . . P A 2
Zn2 Zn 0.37732(4) -0.10670(14) 0.67885(6) 0.0497(4) Uani 1 1 d . . . . .
I21 I 0.39269(13) -0.2501(3) 0.63616(16) 0.0694(11) Uani 0.65(3) 1 d . . P B 1
I22 I 0.35782(14) -0.1267(5) 0.75295(16) 0.0659(11) Uani 0.65(3) 1 d . . P B 1
I23 I 0.3941(3) -0.2402(6) 0.6430(5) 0.106(4) Uani 0.35(3) 1 d . . P B 2
I24 I 0.3600(3) -0.1015(14) 0.7556(4) 0.092(4) Uani 0.35(3) 1 d . . P B 2
Zn3 Zn 0.57935(5) 0.62480(13) 0.84215(6) 0.0532(4) Uani 1 1 d . . . . .
I31 I 0.5285(5) 0.6440(10) 0.8778(6) 0.039(2) Uani 0.163(16) 1 d . . P C 1
I32 I 0.6106(5) 0.7308(9) 0.8078(5) 0.108(8) Uani 0.163(16) 1 d . . P C 1
I33 I 0.52199(17) 0.6468(3) 0.88000(17) 0.0709(12) Uani 0.837(16) 1 d . . P C 2
I34 I 0.60750(5) 0.74493(19) 0.79840(13) 0.0592(7) Uani 0.837(16) 1 d . . P C 2
Zn4 Zn 0.0862(3) -0.1327(6) 0.3433(3) 0.0418(14) Uani 0.64(3) 1 d . . P D 1
I41 I 0.02866(16) -0.1675(3) 0.38087(18) 0.0582(10) Uani 0.64(3) 1 d . . P D 1
I42 I 0.1201(2) -0.2438(4) 0.3028(2) 0.0745(14) Uani 0.64(3) 1 d . . P D 1
Zn4A Zn 0.0766(5) -0.1321(13) 0.3478(5) 0.041(3) Uani 0.36(3) 1 d . . P D 2
I43 I 0.0223(5) -0.1577(9) 0.3784(4) 0.083(3) Uani 0.36(3) 1 d . . P D 2
I44 I 0.1124(4) -0.2486(6) 0.3092(4) 0.065(2) Uani 0.36(3) 1 d . . P D 2
Zn5 Zn 0.16910(5) 0.35695(13) 0.02159(6) 0.0527(4) Uani 1 1 d . . . . .
I51 I 0.1215(2) 0.3304(3) -0.05356(18) 0.0699(12) Uani 0.72(3) 1 d . . P E 1
I52 I 0.22818(16) 0.2603(5) 0.0421(2) 0.0566(10) Uani 0.72(3) 1 d . . P E 1
I53 I 0.1296(6) 0.3332(8) -0.0484(5) 0.066(3) Uani 0.28(3) 1 d . . P E 2
I54 I 0.2336(7) 0.2764(11) 0.0514(9) 0.069(3) Uani 0.28(3) 1 d . . P E 2
Zn6 Zn 0.37697(4) 1.09444(13) 0.17971(6) 0.0513(4) Uani 1 1 d . . . . .
I61 I 0.39798(3) 1.23225(10) 0.13961(5) 0.0741(3) Uani 1 1 d . . . . .
I62 I 0.35483(4) 1.10818(13) 0.25259(4) 0.0807(3) Uani 1 1 d . . . . .
N101 N 0.6395(3) 0.1573(8) 0.5685(4) 0.050(2) Uani 1 1 d . . . . .
C102 C 0.6065(4) 0.1177(11) 0.5636(5) 0.059(3) Uani 1 1 d . . . . .
H102 H 0.599129 0.078829 0.538531 0.071 Uiso 1 1 calc R U . . .
C103 C 0.5818(4) 0.1276(10) 0.5913(5) 0.060(3) Uani 1 1 d . . . . .
H103 H 0.558100 0.096935 0.585695 0.072 Uiso 1 1 calc R U . . .
C104 C 0.5922(3) 0.1839(9) 0.6284(4) 0.048(2) Uani 1 1 d . . . . .
C105 C 0.6275(4) 0.2271(11) 0.6334(5) 0.055(3) Uani 1 1 d . . . . .
H105 H 0.635456 0.267513 0.657641 0.066 Uiso 1 1 calc R U . . .
C106 C 0.6502(4) 0.2124(9) 0.6046(5) 0.052(3) Uani 1 1 d . . . . .
H106 H 0.674308 0.241024 0.609442 0.062 Uiso 1 1 calc R U . . .
N111 N 0.4223(3) -0.0169(8) 0.6841(4) 0.049(2) Uani 1 1 d . . . . .
C112 C 0.4368(4) 0.0265(11) 0.7215(5) 0.056(3) Uani 1 1 d . . . . .
H112 H 0.425282 0.019207 0.746497 0.067 Uiso 1 1 calc R U . . .
C113 C 0.4683(3) 0.0821(9) 0.7253(5) 0.049(3) Uani 1 1 d . . . . .
H113 H 0.478595 0.111750 0.752647 0.059 Uiso 1 1 calc R U . . .
C114 C 0.4844(3) 0.0934(8) 0.6887(4) 0.043(2) Uani 1 1 d . . . . .
C115 C 0.4688(6) 0.0503(16) 0.6496(5) 0.083(6) Uani 1 1 d . . . . .
H115 H 0.479354 0.057404 0.623809 0.099 Uiso 1 1 calc R U . . .
C116 C 0.4372(6) -0.0040(15) 0.6490(5) 0.077(5) Uani 1 1 d . . . . .
H116 H 0.425897 -0.033205 0.621877 0.093 Uiso 1 1 calc R U . . .
N121 N 0.5672(3) 0.5125(8) 0.7998(4) 0.055(3) Uani 1 1 d . . . . .
C122 C 0.5937(5) 0.4881(13) 0.7762(7) 0.075(5) Uani 1 1 d . . . . .
H122 H 0.616014 0.523741 0.778770 0.090 Uiso 1 1 calc R U . . .
C123 C 0.5892(5) 0.4135(13) 0.7486(7) 0.074(5) Uani 1 1 d . . . . .
H123 H 0.607651 0.399457 0.731541 0.088 Uiso 1 1 calc R U . . .
C124 C 0.5574(3) 0.3588(8) 0.7459(4) 0.047(2) Uani 1 1 d . . . . .
C125 C 0.5309(3) 0.3828(9) 0.7712(4) 0.049(2) Uani 1 1 d . . . . .
H125 H 0.509125 0.346123 0.770805 0.059 Uiso 1 1 calc R U . . .
C126 C 0.5368(3) 0.4616(9) 0.7972(4) 0.051(3) Uani 1 1 d . . . . .
H126 H 0.518201 0.479046 0.813619 0.061 Uiso 1 1 calc R U . . .
C131 C 0.5672(4) 0.1993(9) 0.6606(4) 0.050(3) Uani 1 1 d . . . . .
N132 N 0.5387(3) 0.1396(7) 0.6593(3) 0.0442(19) Uani 1 1 d . . . . .
C133 C 0.5180(3) 0.1534(8) 0.6896(4) 0.043(2) Uani 1 1 d . . . . .
N134 N 0.5233(3) 0.2201(7) 0.7207(3) 0.0444(19) Uani 1 1 d . . . . .
C135 C 0.5516(3) 0.2786(9) 0.7168(4) 0.046(2) Uani 1 1 d . . . . .
N136 N 0.5741(3) 0.2714(7) 0.6870(4) 0.048(2) Uani 1 1 d . . . . .
N141 N 0.3336(3) -0.0387(7) 0.6381(4) 0.0434(19) Uani 1 1 d . . . . .
C142 C 0.3244(4) 0.0456(10) 0.6468(5) 0.058(3) Uani 1 1 d . . . . .
H142 H 0.339390 0.075687 0.671654 0.069 Uiso 1 1 calc R U . . .
C143 C 0.2938(4) 0.0928(8) 0.6216(5) 0.053(3) Uani 1 1 d . . . . .
H143 H 0.287470 0.152329 0.629652 0.064 Uiso 1 1 calc R U . . .
C144 C 0.2732(3) 0.0501(8) 0.5845(4) 0.043(2) Uani 1 1 d . . . . .
C145 C 0.2829(4) -0.0378(10) 0.5740(5) 0.060(3) Uani 1 1 d . . . . .
H145 H 0.269077 -0.068829 0.548633 0.072 Uiso 1 1 calc R U . . .
C146 C 0.3136(4) -0.0784(8) 0.6020(6) 0.057(3) Uani 1 1 d . . . . .
H146 H 0.320614 -0.138033 0.594856 0.068 Uiso 1 1 calc R U . . .
N151 N 0.1203(4) -0.0671(7) 0.3953(4) 0.055(3) Uani 1 1 d . . . . .
C152 C 0.1090(4) 0.0112(9) 0.4089(5) 0.054(3) Uani 1 1 d . . . . .
H152 H 0.084668 0.033315 0.395185 0.065 Uiso 1 1 calc R U . . .
C153 C 0.1310(4) 0.0635(8) 0.4427(5) 0.055(3) Uani 1 1 d . . . . .
H153 H 0.122275 0.120497 0.451299 0.066 Uiso 1 1 calc R U . . .
C154 C 0.1660(3) 0.0288(8) 0.4631(4) 0.047(2) Uani 1 1 d . . . . .
C155 C 0.1772(3) -0.0552(8) 0.4499(5) 0.050(3) Uani 1 1 d . . . . .
H155 H 0.200442 -0.081758 0.464530 0.060 Uiso 1 1 calc R U . . .
C156 C 0.1538(4) -0.1000(9) 0.4150(5) 0.056(3) Uani 1 1 d . . . . .
H156 H 0.162089 -0.156121 0.404784 0.067 Uiso 1 1 calc R U . . .
N161 N 0.1836(3) 0.5014(7) 0.5284(4) 0.047(2) Uani 1 1 d . . . . .
C162 C 0.2157(4) 0.4682(9) 0.5545(5) 0.051(3) Uani 1 1 d . . . . .
H162 H 0.233638 0.509584 0.570562 0.061 Uiso 1 1 calc R U . . .
C163 C 0.2228(3) 0.3777(9) 0.5584(5) 0.052(3) Uani 1 1 d . . . . .
H163 H 0.244889 0.355999 0.577965 0.063 Uiso 1 1 calc R U . . .
C164 C 0.1972(3) 0.3166(7) 0.5335(4) 0.043(2) Uani 1 1 d . . . . .
C165 C 0.1645(3) 0.3514(9) 0.5076(5) 0.052(3) Uani 1 1 d . . . . .
H165 H 0.146150 0.311515 0.490935 0.062 Uiso 1 1 calc R U . . .
C166 C 0.1583(4) 0.4440(9) 0.5058(5) 0.055(3) Uani 1 1 d . . . . .
H166 H 0.135539 0.467248 0.488191 0.066 Uiso 1 1 calc R U . . .
C171 C 0.2407(3) 0.0933(8) 0.5549(4) 0.044(2) Uani 1 1 d . . . . .
N172 N 0.2205(3) 0.0424(7) 0.5229(4) 0.046(2) Uani 1 1 d . . . . .
C173 C 0.1905(3) 0.0837(7) 0.4983(4) 0.043(2) Uani 1 1 d . . . . .
N174 N 0.1809(2) 0.1698(6) 0.5018(4) 0.0412(18) Uani 1 1 d . . . . .
C175 C 0.2043(3) 0.2172(7) 0.5327(4) 0.045(2) Uani 1 1 d . . . . .
N176 N 0.2343(3) 0.1818(6) 0.5610(4) 0.044(2) Uani 1 1 d . . . . .
N201 N 0.0697(3) -0.0205(8) 0.3029(4) 0.051(2) Uani 1 1 d . . . . .
C202 C 0.0952(5) 0.0056(12) 0.2814(7) 0.071(4) Uani 1 1 d . . . . .
H202 H 0.118182 -0.027873 0.285239 0.085 Uiso 1 1 calc R U . . .
C203 C 0.0905(4) 0.0818(11) 0.2524(6) 0.064(4) Uani 1 1 d . . . . .
H203 H 0.109449 0.098780 0.236508 0.077 Uiso 1 1 calc R U . . .
C204 C 0.0573(3) 0.1298(8) 0.2484(4) 0.047(2) Uani 1 1 d . . . . .
C205 C 0.0306(3) 0.1035(9) 0.2719(5) 0.049(3) Uani 1 1 d . . . . .
H205 H 0.007856 0.137317 0.270323 0.059 Uiso 1 1 calc R U . . .
C206 C 0.0377(4) 0.0251(10) 0.2984(4) 0.053(3) Uani 1 1 d . . . . .
H206 H 0.018769 0.004269 0.313599 0.063 Uiso 1 1 calc R U . . .
N211 N 0.1383(3) 0.3393(8) 0.0708(4) 0.053(2) Uani 1 1 d . . . . .
C212 C 0.1093(7) 0.3921(15) 0.0721(9) 0.093(7) Uani 1 1 d . . . . .
H212 H 0.104260 0.440149 0.050955 0.111 Uiso 1 1 calc R U . . .
C213 C 0.0859(6) 0.3828(13) 0.1016(8) 0.080(5) Uani 1 1 d . . . . .
H213 H 0.066656 0.426410 0.102774 0.096 Uiso 1 1 calc R U . . .
C214 C 0.0910(3) 0.3064(8) 0.1305(4) 0.048(2) Uani 1 1 d . . . . .
C215 C 0.1222(4) 0.2551(12) 0.1314(6) 0.064(3) Uani 1 1 d . . . . .
H215 H 0.128806 0.209095 0.153378 0.077 Uiso 1 1 calc R U . . .
C216 C 0.1451(4) 0.2696(11) 0.0998(6) 0.064(4) Uani 1 1 d . . . . .
H216 H 0.165623 0.229448 0.099003 0.077 Uiso 1 1 calc R U . . .
N221 N -0.0786(3) 0.5046(7) 0.1868(4) 0.047(2) Uani 1 1 d . . . . .
C222 C -0.0667(4) 0.4806(11) 0.1497(5) 0.063(4) Uani 1 1 d . . . . .
H222 H -0.080448 0.501102 0.121695 0.076 Uiso 1 1 calc R U . . .
C223 C -0.0355(4) 0.4279(12) 0.1511(5) 0.061(3) Uani 1 1 d . . . . .
H223 H -0.027043 0.414491 0.124416 0.073 Uiso 1 1 calc R U . . .
C224 C -0.0160(3) 0.3936(8) 0.1915(4) 0.045(2) Uani 1 1 d . . . . .
C225 C -0.0292(3) 0.4134(9) 0.2288(4) 0.049(2) Uani 1 1 d . . . . .
H225 H -0.017190 0.388807 0.256774 0.059 Uiso 1 1 calc R U . . .
C226 C -0.0607(3) 0.4706(9) 0.2255(4) 0.048(2) Uani 1 1 d . . . . .
H226 H -0.069546 0.485633 0.251757 0.058 Uiso 1 1 calc R U . . .
C231 C 0.0510(3) 0.2115(8) 0.2186(4) 0.041(2) Uani 1 1 d . . . . .
N232 N 0.0729(3) 0.2187(7) 0.1892(4) 0.045(2) Uani 1 1 d . . . . .
C233 C 0.0659(3) 0.2925(8) 0.1612(4) 0.044(2) Uani 1 1 d . . . . .
N234 N 0.0375(3) 0.3496(7) 0.1615(4) 0.048(2) Uani 1 1 d . . . . .
C235 C 0.0171(3) 0.3336(8) 0.1925(4) 0.041(2) Uani 1 1 d . . . . .
N236 N 0.0233(3) 0.2684(7) 0.2232(3) 0.046(2) Uani 1 1 d . . . . .
N241 N 0.1813(3) 0.4951(7) 0.0278(4) 0.051(2) Uani 1 1 d . . . . .
C242 C 0.1566(4) 0.5538(9) 0.0031(6) 0.057(3) Uani 1 1 d . . . . .
H242 H 0.134360 0.530267 -0.015498 0.069 Uiso 1 1 calc R U . . .
C243 C 0.1628(3) 0.6475(8) 0.0041(5) 0.050(3) Uani 1 1 d . . . . .
H243 H 0.144817 0.687415 -0.013096 0.060 Uiso 1 1 calc R U . . .
C244 C 0.1952(3) 0.6810(8) 0.0302(4) 0.047(2) Uani 1 1 d . . . . .
C245 C 0.2209(3) 0.6194(8) 0.0569(5) 0.048(2) Uani 1 1 d . . . . .
H245 H 0.243138 0.640710 0.076407 0.058 Uiso 1 1 calc R U . . .
C246 C 0.2121(4) 0.5272(9) 0.0535(5) 0.057(3) Uani 1 1 d . . . . .
H246 H 0.229286 0.485410 0.070533 0.068 Uiso 1 1 calc R U . . .
N251 N 0.3348(3) 1.0285(7) 0.1357(3) 0.0443(19) Uani 1 1 d . . . . .
C252 C 0.3135(4) 1.0745(9) 0.1015(5) 0.052(3) Uani 1 1 d . . . . .
H252 H 0.319782 1.135800 0.096263 0.063 Uiso 1 1 calc R U . . .
C253 C 0.2827(4) 1.0342(9) 0.0737(5) 0.054(3) Uani 1 1 d . . . . .
H253 H 0.267685 1.068176 0.050208 0.064 Uiso 1 1 calc R U . . .
C254 C 0.2739(3) 0.9447(8) 0.0803(4) 0.043(2) Uani 1 1 d . . . . .
C255 C 0.2962(4) 0.8974(9) 0.1150(5) 0.053(3) Uani 1 1 d . . . . .
H255 H 0.291005 0.835276 0.119880 0.064 Uiso 1 1 calc R U . . .
C256 C 0.3259(4) 0.9405(9) 0.1426(5) 0.055(3) Uani 1 1 d . . . . .
H256 H 0.340473 0.908055 0.166923 0.066 Uiso 1 1 calc R U . . .
N261 N 0.1198(3) 1.0611(7) -0.1106(4) 0.057(3) Uani 1 1 d . . . . .
C262 C 0.1103(5) 0.9785(8) -0.0970(7) 0.082(6) Uani 1 1 d . . . . .
H262 H 0.087030 0.952347 -0.111933 0.098 Uiso 1 1 calc R U . . .
C263 C 0.1320(4) 0.9298(10) -0.0629(6) 0.073(5) Uani 1 1 d . . . . .
H263 H 0.123802 0.872471 -0.054123 0.087 Uiso 1 1 calc R U . . .
C264 C 0.1663(3) 0.9670(8) -0.0417(4) 0.047(2) Uani 1 1 d . . . . .
C265 C 0.1762(4) 1.0536(8) -0.0544(5) 0.053(3) Uani 1 1 d . . . . .
H265 H 0.198987 1.081742 -0.039448 0.063 Uiso 1 1 calc R U . . .
C266 C 0.1524(3) 1.0982(8) -0.0891(4) 0.049(3) Uani 1 1 d . . . . .
H266 H 0.159400 1.156699 -0.097864 0.059 Uiso 1 1 calc R U . . .
C271 C 0.2041(3) 0.7799(8) 0.0292(4) 0.042(2) Uani 1 1 d . . . . .
N272 N 0.2340(3) 0.8136(7) 0.0581(4) 0.045(2) Uani 1 1 d . . . . .
C273 C 0.2411(3) 0.9009(8) 0.0504(4) 0.042(2) Uani 1 1 d . . . . .
N274 N 0.2216(3) 0.9526(6) 0.0186(3) 0.0422(19) Uani 1 1 d . . . . .
C275 C 0.1909(3) 0.9136(7) -0.0067(4) 0.043(2) Uani 1 1 d . . . . .
N276 N 0.1814(3) 0.8273(7) -0.0027(4) 0.046(2) Uani 1 1 d . . . . .
C301 C 0.2658(8) 0.4653(18) 0.2741(10) 0.109(7) Uani 1 1 d D U . F 1
H30A H 0.269118 0.505600 0.300505 0.130 Uiso 1 1 calc R U . F 1
H30B H 0.244647 0.423018 0.275561 0.130 Uiso 1 1 calc R U . F 1
C302 C 0.3010(10) 0.412(3) 0.2756(10) 0.139(11) Uani 1 1 d D U . F 1
C303 C 0.3085(7) 0.377(2) 0.2311(9) 0.113(8) Uani 1 1 d D U . F 1
H303 H 0.329042 0.336486 0.231474 0.136 Uiso 1 1 calc R U . F 1
C304 C 0.2883(6) 0.401(2) 0.1932(8) 0.109(8) Uani 1 1 d D U . F 1
C305 C 0.2545(5) 0.4630(15) 0.1892(7) 0.089(5) Uani 1 1 d D U . F 1
C306 C 0.2552(6) 0.5242(17) 0.2311(9) 0.100(6) Uani 1 1 d D U . F 1
C307 C 0.2837(5) 0.5951(16) 0.2232(8) 0.089(5) Uani 1 1 d D U . F 1
C308 C 0.2784(5) 0.6034(18) 0.1739(8) 0.095(6) Uani 1 1 d D U . F 1
O309 O 0.2602(4) 0.5295(12) 0.1547(6) 0.098(4) Uani 1 1 d D U . F 1
O310 O 0.3272(11) 0.403(2) 0.3109(10) 0.213(19) Uani 1 1 d D U . F 1
C311 C 0.3020(9) 0.402(5) 0.1529(12) 0.21(3) Uani 1 1 d D U . F 1
H31A H 0.281681 0.422515 0.128504 0.319 Uiso 1 1 calc R U . F 1
H31B H 0.323453 0.444347 0.155887 0.319 Uiso 1 1 calc R U . F 1
H31C H 0.310152 0.341021 0.146505 0.319 Uiso 1 1 calc R U . F 1
C312 C 0.2187(7) 0.411(3) 0.1705(10) 0.142(15) Uani 1 1 d D U . F 1
H31D H 0.213935 0.365972 0.192414 0.213 Uiso 1 1 calc R U . F 1
H31E H 0.197252 0.453128 0.163728 0.213 Uiso 1 1 calc R U . F 1
H31F H 0.221553 0.379350 0.143192 0.213 Uiso 1 1 calc R U . F 1
C313 C 0.2168(7) 0.5701(19) 0.2278(12) 0.125(12) Uani 1 1 d D U . F 1
H31G H 0.198128 0.524957 0.232924 0.187 Uiso 1 1 calc R U . F 1
H31H H 0.218902 0.618226 0.250331 0.187 Uiso 1 1 calc R U . F 1
H31I H 0.208733 0.596696 0.198125 0.187 Uiso 1 1 calc R U . F 1
C314 C 0.3083(8) 0.644(2) 0.2513(11) 0.119(9) Uani 1 1 d D U . F 1
H31J H 0.323855 0.686972 0.240492 0.143 Uiso 1 1 calc R U . F 1
H31K H 0.310488 0.635710 0.282467 0.143 Uiso 1 1 calc R U . F 1
O315 O 0.2883(5) 0.6640(16) 0.1518(7) 0.118(7) Uani 1 1 d D U . F 1
C351 C 0.1236(12) 0.034(4) 0.6345(14) 0.19(2) Uani 0.729(16) 1 d D U P G 1
H35A H 0.128420 0.082903 0.657192 0.226 Uiso 0.729(16) 1 calc R U P G 1
H35B H 0.118325 -0.023195 0.649058 0.226 Uiso 0.729(16) 1 calc R U P G 1
C352 C 0.1570(12) 0.023(4) 0.6127(17) 0.162(16) Uani 0.729(16) 1 d D U P G 1
C353 C 0.1489(8) -0.039(2) 0.5721(12) 0.112(11) Uani 0.729(16) 1 d D U P G 1
H353 H 0.170154 -0.062953 0.561903 0.135 Uiso 0.729(16) 1 calc R U P G 1
C354 C 0.1159(7) -0.0625(15) 0.5504(9) 0.088(8) Uani 0.729(16) 1 d D U P G 1
C355 C 0.0816(9) -0.022(2) 0.5629(12) 0.133(12) Uani 0.729(16) 1 d D U P G 1
C356 C 0.0892(11) 0.060(3) 0.5964(13) 0.176(16) Uani 0.729(16) 1 d D U P G 1
C357 C 0.0956(14) 0.135(2) 0.5653(16) 0.187(18) Uani 0.729(16) 1 d D U P G 1
C358 C 0.0690(13) 0.112(2) 0.5231(15) 0.180(17) Uani 0.729(16) 1 d D U P G 1
O359 O 0.0595(8) 0.022(2) 0.5227(11) 0.174(14) Uani 0.729(16) 1 d D U P G 1
O360 O 0.1840(14) 0.080(4) 0.6183(16) 0.26(3) Uani 0.729(16) 1 d D U P G 1
C361 C 0.1071(12) -0.126(2) 0.5155(11) 0.116(13) Uani 0.729(16) 1 d D U P G 1
H36A H 0.079482 -0.129492 0.505456 0.174 Uiso 0.729(16) 1 calc R U P G 1
H36B H 0.118629 -0.106917 0.490713 0.174 Uiso 0.729(16) 1 calc R U P G 1
H36C H 0.116889 -0.185994 0.526125 0.174 Uiso 0.729(16) 1 calc R U P G 1
C362 C 0.0554(11) -0.096(3) 0.5720(17) 0.15(2) Uani 0.729(16) 1 d D U P G 1
H36D H 0.067535 -0.130198 0.598569 0.223 Uiso 0.729(16) 1 calc R U P G 1
H36E H 0.031680 -0.069473 0.576796 0.223 Uiso 0.729(16) 1 calc R U P G 1
H36F H 0.050056 -0.137678 0.546403 0.223 Uiso 0.729(16) 1 calc R U P G 1
C363 C 0.0535(14) 0.080(4) 0.614(2) 0.21(3) Uani 0.729(16) 1 d D U P G 1
H36G H 0.049350 0.031085 0.634182 0.320 Uiso 0.729(16) 1 calc R U P G 1
H36H H 0.056462 0.137970 0.630030 0.320 Uiso 0.729(16) 1 calc R U P G 1
H36I H 0.031806 0.083544 0.588981 0.320 Uiso 0.729(16) 1 calc R U P G 1
C364 C 0.1186(17) 0.206(3) 0.572(2) 0.28(3) Uani 0.729(16) 1 d D U P G 1
H36J H 0.119395 0.247884 0.549071 0.330 Uiso 0.729(16) 1 calc R U P G 1
H36K H 0.134503 0.214442 0.600820 0.330 Uiso 0.729(16) 1 calc R U P G 1
O365 O 0.0588(16) 0.156(3) 0.4900(17) 0.31(3) Uani 0.729(16) 1 d D U P G 1
C401 C 0.4865(11) 0.330(3) 0.8785(15) 0.117(14) Uani 0.5 1 d D U P H 2
H40A H 0.491071 0.385239 0.897095 0.140 Uiso 0.5 1 calc R U P H 2
H40B H 0.509722 0.317073 0.866816 0.140 Uiso 0.5 1 calc R U P H 2
C402 C 0.4541(16) 0.345(3) 0.8407(16) 0.134(17) Uani 0.5 1 d D U P H 2
C403 C 0.4370(17) 0.258(3) 0.8174(13) 0.135(17) Uani 0.5 1 d D U P H 2
H403 H 0.428839 0.260150 0.786008 0.162 Uiso 0.5 1 calc R U P H 2
C404 C 0.4327(13) 0.183(3) 0.8367(11) 0.122(15) Uani 0.5 1 d D U P H 2
C405 C 0.4623(11) 0.164(3) 0.8775(11) 0.124(14) Uani 0.5 1 d D U P H 2
C406 C 0.4782(9) 0.248(3) 0.9075(11) 0.115(12) Uani 0.5 1 d D U P H 2
C407 C 0.4464(13) 0.258(3) 0.9329(17) 0.115(13) Uani 0.5 1 d D U P H 2
C408 C 0.4325(19) 0.164(3) 0.9372(18) 0.132(16) Uani 0.5 1 d D U P H 2
O409 O 0.4434(13) 0.109(3) 0.9063(13) 0.140(14) Uani 0.5 1 d D U P H 2
O410 O 0.4508(10) 0.417(3) 0.8169(12) 0.109(11) Uani 0.5 1 d D U P H 2
C411 C 0.3978(18) 0.137(6) 0.832(3) 0.20(4) Uani 0.5 1 d D U P H 2
H41A H 0.401442 0.080681 0.850040 0.304 Uiso 0.5 1 calc R U P H 2
H41B H 0.379481 0.175902 0.842826 0.304 Uiso 0.5 1 calc R U P H 2
H41C H 0.388313 0.121322 0.800930 0.304 Uiso 0.5 1 calc R U P H 2
C412 C 0.4905(16) 0.102(3) 0.8633(18) 0.15(3) Uani 0.5 1 d D U P H 2
H41D H 0.504246 0.135645 0.843763 0.228 Uiso 0.5 1 calc R U P H 2
H41E H 0.508466 0.080645 0.889538 0.228 Uiso 0.5 1 calc R U P H 2
H41F H 0.477289 0.050429 0.847102 0.228 Uiso 0.5 1 calc R U P H 2
C413 C 0.5148(12) 0.221(5) 0.9400(16) 0.14(2) Uani 0.5 1 d D U P H 2
H41G H 0.535332 0.214454 0.923637 0.204 Uiso 0.5 1 calc R U P H 2
H41H H 0.521396 0.268863 0.962587 0.204 Uiso 0.5 1 calc R U P H 2
H41I H 0.510988 0.163494 0.954492 0.204 Uiso 0.5 1 calc R U P H 2
C414 C 0.430(2) 0.334(3) 0.942(3) 0.16(3) Uani 0.5 1 d D U P H 2
H41J H 0.406513 0.330023 0.952832 0.193 Uiso 0.5 1 calc R U P H 2
H41K H 0.440432 0.391119 0.938540 0.193 Uiso 0.5 1 calc R U P H 2
O415 O 0.422(3) 0.124(4) 0.968(2) 0.23(3) Uani 0.5 1 d D U P H 2
C451 C 0.1482(12) -0.065(4) 0.1381(16) 0.112(18) Uani 0.351(13) 1 d D U P I 2
H45A H 0.136662 -0.123970 0.127491 0.135 Uiso 0.351(13) 1 calc R U P I 2
H45B H 0.128102 -0.026152 0.146296 0.135 Uiso 0.351(13) 1 calc R U P I 2
C452 C 0.1631(12) -0.020(4) 0.1015(13) 0.101(15) Uani 0.351(13) 1 d D U P I 2
C453 C 0.1969(8) 0.042(2) 0.1179(11) 0.057(9) Uani 0.351(13) 1 d D U P I 2
H453 H 0.208163 0.068568 0.095449 0.069 Uiso 0.351(13) 1 calc R U P I 2
C454 C 0.2119(12) 0.063(3) 0.1572(12) 0.092(13) Uani 0.351(13) 1 d D U P I 2
C455 C 0.2017(9) 0.011(2) 0.1946(12) 0.082(11) Uani 0.351(13) 1 d D U P I 2
C456 C 0.1803(10) -0.080(3) 0.1801(13) 0.103(14) Uani 0.351(13) 1 d D U P I 2
C457 C 0.2134(12) -0.140(3) 0.1758(19) 0.103(16) Uani 0.351(13) 1 d D U P I 2
C458 C 0.2464(13) -0.103(3) 0.208(2) 0.111(16) Uani 0.351(13) 1 d D U P I 2
O459 O 0.2375(10) -0.020(2) 0.2232(14) 0.103(12) Uani 0.351(13) 1 d D U P I 2
O460 O 0.1415(16) 0.004(7) 0.0646(18) 0.22(4) Uani 0.351(13) 1 d D U P I 2
C461 C 0.2392(18) 0.133(4) 0.168(2) 0.13(3) Uani 0.351(13) 1 d D U P I 2
H46A H 0.247216 0.138147 0.199956 0.193 Uiso 0.351(13) 1 calc R U P I 2
H46B H 0.261233 0.118131 0.154600 0.193 Uiso 0.351(13) 1 calc R U P I 2
H46C H 0.228225 0.190694 0.155300 0.193 Uiso 0.351(13) 1 calc R U P I 2
C462 C 0.1839(12) 0.076(3) 0.2214(16) 0.075(14) Uani 0.351(13) 1 d D U P I 2
H46D H 0.159896 0.097844 0.203549 0.112 Uiso 0.351(13) 1 calc R U P I 2
H46E H 0.178980 0.044731 0.247998 0.112 Uiso 0.351(13) 1 calc R U P I 2
H46F H 0.200942 0.127343 0.230448 0.112 Uiso 0.351(13) 1 calc R U P I 2
C463 C 0.1633(17) -0.116(5) 0.2182(17) 0.15(3) Uani 0.351(13) 1 d D U P I 2
H46G H 0.141721 -0.078124 0.221532 0.225 Uiso 0.351(13) 1 calc R U P I 2
H46H H 0.154703 -0.179047 0.211871 0.225 Uiso 0.351(13) 1 calc R U P I 2
H46I H 0.182513 -0.114710 0.245855 0.225 Uiso 0.351(13) 1 calc R U P I 2
C464 C 0.2143(18) -0.211(4) 0.150(2) 0.11(2) Uani 0.351(13) 1 d D U P I 2
H46J H 0.237430 -0.242734 0.150390 0.137 Uiso 0.351(13) 1 calc R U P I 2
H46K H 0.191807 -0.230497 0.130052 0.137 Uiso 0.351(13) 1 calc R U P I 2
O465 O 0.2769(11) -0.134(3) 0.2255(19) 0.120(19) Uani 0.351(13) 1 d D U P I 2
C801 C 0.5122(9) 0.230(3) 0.4925(14) 0.132(11) Uani 1 1 d . U . . .
H801 H 0.526448 0.284592 0.492884 0.159 Uiso 1 1 calc R U . . .
C802 C 0.5238(12) 0.152(3) 0.4722(13) 0.138(11) Uani 1 1 d . U . . .
H802 H 0.538758 0.157583 0.450168 0.166 Uiso 1 1 calc R U . . .
C803 C 0.5128(9) 0.062(3) 0.4853(11) 0.141(12) Uani 1 1 d D U . . .
C804 C 0.5299(16) -0.023(4) 0.470(2) 0.212(19) Uani 1 1 d D U . . .
O805 O 0.5645(12) -0.055(4) 0.4677(12) 0.23(2) Uani 1 1 d . U . . .
O806 O 0.5038(15) -0.092(4) 0.4465(17) 0.30(2) Uani 1 1 d D U . . .
C807 C 0.492(2) -0.154(5) 0.410(2) 0.34(3) Uani 1 1 d D U . . .
H80A H 0.465001 -0.158953 0.413659 0.402 Uiso 1 1 calc R U . . .
H80B H 0.503803 -0.208630 0.425161 0.402 Uiso 1 1 calc R U . . .
C808 C 0.484(2) -0.197(7) 0.362(2) 0.40(5) Uani 1 1 d D U . . .
H80C H 0.470912 -0.255222 0.362888 0.607 Uiso 1 1 calc R U . . .
H80D H 0.468222 -0.155659 0.341314 0.607 Uiso 1 1 calc R U . . .
H80E H 0.508211 -0.206856 0.353169 0.607 Uiso 1 1 calc R U . . .
C90A C 0.2705(15) 0.591(5) 0.712(2) 0.19(2) Uani 0.5 1 d D U P J 2
H90A H 0.263217 0.536973 0.727876 0.224 Uiso 0.5 1 calc R U P J 2
H90B H 0.286145 0.631514 0.734536 0.224 Uiso 0.5 1 calc R U P J 2
C90B C 0.2934(13) 0.561(3) 0.676(3) 0.18(2) Uani 0.5 1 d D U P J 2
H90C H 0.320563 0.552061 0.688893 0.212 Uiso 0.5 1 calc R U P J 2
H90D H 0.282859 0.505080 0.660355 0.212 Uiso 0.5 1 calc R U P J 2
C90C C 0.2875(19) 0.644(4) 0.644(2) 0.20(3) Uani 0.5 1 d D U P J 2
H90E H 0.310098 0.650052 0.630375 0.235 Uiso 0.5 1 calc R U P J 2
H90F H 0.265511 0.631368 0.619566 0.235 Uiso 0.5 1 calc R U P J 2
C90D C 0.2808(15) 0.735(4) 0.665(3) 0.19(3) Uani 0.5 1 d D U P J 2
H90G H 0.280670 0.783805 0.643166 0.227 Uiso 0.5 1 calc R U P J 2
H90H H 0.302441 0.746581 0.690333 0.227 Uiso 0.5 1 calc R U P J 2
C90E C 0.2434(10) 0.742(3) 0.6835(17) 0.141(18) Uani 0.5 1 d D U P J 2
H90I H 0.247520 0.772709 0.712754 0.169 Uiso 0.5 1 calc R U P J 2
H90J H 0.223171 0.773385 0.662329 0.169 Uiso 0.5 1 calc R U P J 2
C90F C 0.2345(6) 0.642(4) 0.6875(14) 0.102(13) Uani 0.5 1 d D U P J 2
H90K H 0.225825 0.615923 0.657493 0.122 Uiso 0.5 1 calc R U P J 2
H90L H 0.213789 0.635463 0.704183 0.122 Uiso 0.5 1 calc R U P J 2
C91A C 0.2881(17) 0.485(4) 0.6856(18) 0.19(2) Uani 0.5 1 d D U P K 1
H91A H 0.289614 0.418766 0.681525 0.226 Uiso 0.5 1 calc R U P K 1
H91B H 0.261225 0.501448 0.684589 0.226 Uiso 0.5 1 calc R U P K 1
C91B C 0.3020(6) 0.5336(19) 0.6488(8) 0.057(7) Uani 0.5 1 d D U P K 1
H91C H 0.284499 0.520513 0.620172 0.068 Uiso 0.5 1 calc R U P K 1
H91D H 0.327277 0.509700 0.646907 0.068 Uiso 0.5 1 calc R U P K 1
C91C C 0.305(2) 0.637(3) 0.656(2) 0.16(2) Uani 0.5 1 d D U P K 1
H91E H 0.288531 0.667674 0.630028 0.193 Uiso 0.5 1 calc R U P K 1
H91F H 0.331127 0.656705 0.657399 0.193 Uiso 0.5 1 calc R U P K 1
C91D C 0.292(3) 0.666(5) 0.699(3) 0.23(3) Uani 0.5 1 d D U P K 1
H91G H 0.264647 0.650984 0.696179 0.276 Uiso 0.5 1 calc R U P K 1
H91H H 0.294999 0.732188 0.702921 0.276 Uiso 0.5 1 calc R U P K 1
C91E C 0.316(3) 0.615(6) 0.739(2) 0.25(3) Uani 0.5 1 d D U P K 1
H91I H 0.342378 0.634398 0.743681 0.305 Uiso 0.5 1 calc R U P K 1
H91J H 0.306094 0.631544 0.766562 0.305 Uiso 0.5 1 calc R U P K 1
C91F C 0.312(3) 0.513(6) 0.7316(18) 0.25(3) Uani 0.5 1 d D U P K 1
H91K H 0.300998 0.484780 0.755296 0.302 Uiso 0.5 1 calc R U P K 1
H91L H 0.338092 0.487014 0.734206 0.302 Uiso 0.5 1 calc R U P K 1
C92A C 0.482(2) -0.053(5) 1.012(3) 0.21(3) Uani 0.5 1 d D U P L -1
H92A H 0.491173 -0.033743 1.042896 0.249 Uiso 0.5 1 calc R U P L -1
H92B H 0.453707 -0.052063 1.006193 0.249 Uiso 0.5 1 calc R U P L -1
C92B C 0.4951(18) 0.016(5) 0.981(3) 0.24(3) Uani 0.5 1 d D U P L -1
H92C H 0.490829 0.078563 0.990935 0.285 Uiso 0.5 1 calc R U P L -1
H92D H 0.479700 0.009118 0.950180 0.285 Uiso 0.5 1 calc R U P L -1
C92C C 0.5375(16) 0.005(5) 0.979(2) 0.17(2) Uani 0.5 1 d D U P L -1
H92E H 0.545349 0.052150 0.959850 0.210 Uiso 0.5 1 calc R U P L -1
H92F H 0.553254 0.010786 1.009373 0.210 Uiso 0.5 1 calc R U P L -1
C92D C 0.542(2) -0.090(5) 0.960(3) 0.22(3) Uani 0.5 1 d D U P L -1
H92G H 0.533571 -0.086793 0.927638 0.268 Uiso 0.5 1 calc R U P L -1
H92H H 0.569668 -0.103877 0.966362 0.268 Uiso 0.5 1 calc R U P L -1
C92E C 0.5221(19) -0.168(5) 0.9773(19) 0.18(2) Uani 0.5 1 d D U P L -1
H92I H 0.508424 -0.201229 0.950934 0.221 Uiso 0.5 1 calc R U P L -1
H92J H 0.541901 -0.209204 0.993323 0.221 Uiso 0.5 1 calc R U P L -1
C92F C 0.4944(18) -0.152(5) 1.0072(18) 0.18(2) Uani 0.5 1 d D U P L -1
H92K H 0.505840 -0.175275 1.037286 0.216 Uiso 0.5 1 calc R U P L -1
H92L H 0.471504 -0.189518 0.995970 0.216 Uiso 0.5 1 calc R U P L -1
C93A C 0.1272(8) 0.063(3) 0.0398(7) 0.073(9) Uani 0.51(3) 1 d D U P M 3
H93A H 0.139686 0.010181 0.028718 0.087 Uiso 0.51(3) 1 calc R U P M 3
H93B H 0.146237 0.111932 0.048172 0.087 Uiso 0.51(3) 1 calc R U P M 3
C93B C 0.0937(12) 0.097(3) 0.0040(11) 0.109(13) Uani 0.51(3) 1 d D U P M 3
H93C H 0.104914 0.127196 -0.019079 0.131 Uiso 0.51(3) 1 calc R U P M 3
H93D H 0.080716 0.041621 -0.010090 0.131 Uiso 0.51(3) 1 calc R U P M 3
C93C C 0.0633(13) 0.159(3) 0.0131(13) 0.118(15) Uani 0.51(3) 1 d D U P M 3
H93E H 0.042743 0.160024 -0.013773 0.142 Uiso 0.51(3) 1 calc R U P M 3
H93F H 0.073884 0.220790 0.017619 0.142 Uiso 0.51(3) 1 calc R U P M 3
C93D C 0.0457(7) 0.134(2) 0.0535(8) 0.072(9) Uani 0.51(3) 1 d D U P M 3
H93G H 0.041164 0.189692 0.069574 0.087 Uiso 0.51(3) 1 calc R U P M 3
H93H H 0.021137 0.102558 0.043250 0.087 Uiso 0.51(3) 1 calc R U P M 3
C93E C 0.0726(13) 0.072(3) 0.0841(13) 0.134(17) Uani 0.51(3) 1 d D U P M 3
H93I H 0.077342 0.103118 0.113329 0.161 Uiso 0.51(3) 1 calc R U P M 3
H93J H 0.057391 0.017343 0.087705 0.161 Uiso 0.51(3) 1 calc R U P M 3
C93F C 0.1103(15) 0.036(5) 0.0796(16) 0.16(2) Uani 0.51(3) 1 d D U P M 3
H93K H 0.108572 -0.031550 0.079548 0.190 Uiso 0.51(3) 1 calc R U P M 3
H93L H 0.128766 0.053153 0.106787 0.190 Uiso 0.51(3) 1 calc R U P M 3
C94A C 0.279(3) 0.175(7) 0.731(3) 0.23(3) Uani 0.5 1 d D U P N 2
H94A H 0.285759 0.109531 0.730887 0.282 Uiso 0.5 1 calc R U P N 2
H94B H 0.294804 0.203630 0.757812 0.282 Uiso 0.5 1 calc R U P N 2
C94B C 0.236(3) 0.186(8) 0.732(2) 0.26(3) Uani 0.5 1 d D U P N 2
H94C H 0.231567 0.246872 0.743338 0.307 Uiso 0.5 1 calc R U P N 2
H94D H 0.228656 0.139567 0.752207 0.307 Uiso 0.5 1 calc R U P N 2
C94C C 0.214(3) 0.172(6) 0.684(3) 0.24(3) Uani 0.5 1 d D U P N 2
H94E H 0.224375 0.121300 0.669325 0.286 Uiso 0.5 1 calc R U P N 2
H94F H 0.186823 0.159020 0.683972 0.286 Uiso 0.5 1 calc R U P N 2
C94D C 0.2171(19) 0.263(6) 0.6587(18) 0.18(2) Uani 0.5 1 d D U P N 2
H94G H 0.215705 0.250710 0.626600 0.220 Uiso 0.5 1 calc R U P N 2
H94H H 0.196446 0.304953 0.661860 0.220 Uiso 0.5 1 calc R U P N 2
C94E C 0.256(2) 0.303(4) 0.6801(16) 0.16(2) Uani 0.5 1 d D U P N 2
H94I H 0.254602 0.332610 0.708724 0.191 Uiso 0.5 1 calc R U P N 2
H94J H 0.263782 0.348765 0.660157 0.191 Uiso 0.5 1 calc R U P N 2
C94F C 0.284(2) 0.223(7) 0.688(3) 0.21(3) Uani 0.5 1 d D U P N 2
H94K H 0.310726 0.245958 0.691329 0.250 Uiso 0.5 1 calc R U P N 2
H94L H 0.279392 0.180201 0.662454 0.250 Uiso 0.5 1 calc R U P N 2
C95A C 0.074(2) -0.041(4) 0.621(3) 0.11(2) Uani 0.271(16) 1 d D U P G 2
H95A H 0.052674 -0.083317 0.617682 0.130 Uiso 0.271(16) 1 calc R U P G 2
H95B H 0.097929 -0.076391 0.631733 0.130 Uiso 0.271(16) 1 calc R U P G 2
C95B C 0.0706(14) 0.033(5) 0.655(2) 0.097(18) Uani 0.271(16) 1 d D U P G 2
H95C H 0.047268 0.068353 0.643990 0.117 Uiso 0.271(16) 1 calc R U P G 2
H95D H 0.068005 0.003394 0.683371 0.117 Uiso 0.271(16) 1 calc R U P G 2
C95C C 0.1045(14) 0.096(5) 0.664(2) 0.092(17) Uani 0.271(16) 1 d D U P G 2
H95E H 0.120799 0.081203 0.692813 0.111 Uiso 0.271(16) 1 calc R U P G 2
H95F H 0.095447 0.159748 0.665396 0.111 Uiso 0.271(16) 1 calc R U P G 2
C95D C 0.1279(14) 0.090(5) 0.6274(19) 0.089(17) Uani 0.271(16) 1 d D U P G 2
H95G H 0.144226 0.144784 0.628895 0.106 Uiso 0.271(16) 1 calc R U P G 2
H95H H 0.144571 0.036174 0.632915 0.106 Uiso 0.271(16) 1 calc R U P G 2
C95E C 0.103(3) 0.083(7) 0.581(2) 0.13(2) Uani 0.271(16) 1 d D U P G 2
H95I H 0.119568 0.077670 0.558644 0.153 Uiso 0.271(16) 1 calc R U P G 2
H95J H 0.088163 0.140082 0.574040 0.153 Uiso 0.271(16) 1 calc R U P G 2
C95F C 0.076(3) 0.002(8) 0.576(2) 0.13(3) Uani 0.271(16) 1 d D U P G 2
H95K H 0.084136 -0.044221 0.556200 0.157 Uiso 0.271(16) 1 calc R U P G 2
H95L H 0.050095 0.022528 0.561204 0.157 Uiso 0.271(16) 1 calc R U P G 2
C96A C 0.3383(19) 0.183(6) 0.848(4) 0.23(3) Uani 0.5 1 d D U P O 1
H96A H 0.318310 0.156832 0.824567 0.276 Uiso 0.5 1 calc R U P O 1
H96B H 0.325758 0.214861 0.869805 0.276 Uiso 0.5 1 calc R U P O 1
C96B C 0.3637(17) 0.105(5) 0.872(3) 0.14(2) Uani 0.5 1 d D U P O 1
H96C H 0.350369 0.072697 0.892790 0.171 Uiso 0.5 1 calc R U P O 1
H96D H 0.369449 0.061262 0.850148 0.171 Uiso 0.5 1 calc R U P O 1
C96C C 0.401(2) 0.147(6) 0.899(4) 0.23(3) Uani 0.5 1 d D U P O 1
H96E H 0.421050 0.140742 0.881227 0.273 Uiso 0.5 1 calc R U P O 1
H96F H 0.408993 0.113158 0.926987 0.273 Uiso 0.5 1 calc R U P O 1
C96D C 0.395(3) 0.249(7) 0.909(3) 0.27(4) Uani 0.5 1 d D U P O 1
H96G H 0.373252 0.254879 0.923443 0.322 Uiso 0.5 1 calc R U P O 1
H96H H 0.417933 0.271659 0.929347 0.322 Uiso 0.5 1 calc R U P O 1
C96E C 0.388(4) 0.306(6) 0.866(5) 0.28(4) Uani 0.5 1 d D U P O 1
H96I H 0.412575 0.320371 0.857257 0.336 Uiso 0.5 1 calc R U P O 1
H96J H 0.375436 0.363560 0.870476 0.336 Uiso 0.5 1 calc R U P O 1
C96F C 0.363(4) 0.250(7) 0.828(3) 0.26(3) Uani 0.5 1 d D U P O 1
H96K H 0.346142 0.292206 0.807304 0.309 Uiso 0.5 1 calc R U P O 1
H96L H 0.378785 0.216725 0.810701 0.309 Uiso 0.5 1 calc R U P O 1
C97A C 0.0215(17) 0.021(6) 0.005(4) 0.10(2) Uani 0.19(3) 1 d D U P P -1
H97A H 0.007919 -0.025882 0.018646 0.118 Uiso 0.19(3) 1 calc R U P P -1
H97B H 0.002528 0.059926 -0.014384 0.118 Uiso 0.19(3) 1 calc R U P P -1
C97B C 0.048(2) -0.024(5) -0.023(2) 0.08(2) Uani 0.19(3) 1 d D U P P -1
H97C H 0.055838 0.021386 -0.042636 0.098 Uiso 0.19(3) 1 calc R U P P -1
H97D H 0.033732 -0.073196 -0.041288 0.098 Uiso 0.19(3) 1 calc R U P P -1
C97C C 0.082(2) -0.063(5) 0.010(4) 0.12(3) Uani 0.19(3) 1 d D U P P -1
H97E H 0.096839 -0.103038 -0.006709 0.145 Uiso 0.19(3) 1 calc R U P P -1
H97F H 0.073577 -0.100736 0.032650 0.145 Uiso 0.19(3) 1 calc R U P P -1
C97D C 0.1080(18) 0.015(6) 0.033(4) 0.12(3) Uani 0.19(3) 1 d D U P P -1
H97G H 0.118240 -0.001079 0.064126 0.144 Uiso 0.19(3) 1 calc R U P P -1
H97H H 0.129510 0.023577 0.017497 0.144 Uiso 0.19(3) 1 calc R U P P -1
C97E C 0.0843(19) 0.103(5) 0.030(3) 0.09(2) Uani 0.19(3) 1 d D U P P -1
H97I H 0.097885 0.148610 0.050821 0.111 Uiso 0.19(3) 1 calc R U P P -1
H97J H 0.080224 0.128075 -0.000582 0.111 Uiso 0.19(3) 1 calc R U P P -1
C97F C 0.0458(19) 0.081(5) 0.042(3) 0.09(2) Uani 0.19(3) 1 d D U P P -1
H97K H 0.032138 0.137727 0.045484 0.107 Uiso 0.19(3) 1 calc R U P P -1
H97L H 0.049936 0.047370 0.070706 0.107 Uiso 0.19(3) 1 calc R U P P -1
C98A C 0.0832(16) 0.392(7) 0.610(3) 0.19(3) Uani 0.5 1 d D U P Q 1
H98A H 0.064643 0.348608 0.592596 0.228 Uiso 0.5 1 calc R U P Q 1
H98B H 0.076544 0.453808 0.597896 0.228 Uiso 0.5 1 calc R U P Q 1
C98B C 0.0811(19) 0.388(8) 0.660(3) 0.22(3) Uani 0.5 1 d D U P Q 1
H98C H 0.073603 0.447969 0.669777 0.265 Uiso 0.5 1 calc R U P Q 1
H98D H 0.062319 0.342035 0.664644 0.265 Uiso 0.5 1 calc R U P Q 1
C98C C 0.121(2) 0.362(6) 0.685(2) 0.22(3) Uani 0.5 1 d D U P Q 1
H98E H 0.126965 0.300039 0.675871 0.261 Uiso 0.5 1 calc R U P Q 1
H98F H 0.120862 0.360392 0.717245 0.261 Uiso 0.5 1 calc R U P Q 1
C98D C 0.152(2) 0.428(7) 0.6768(14) 0.19(3) Uani 0.5 1 d D U P Q 1
H98G H 0.146788 0.489184 0.687898 0.234 Uiso 0.5 1 calc R U P Q 1
H98H H 0.176676 0.407236 0.693807 0.234 Uiso 0.5 1 calc R U P Q 1
C98E C 0.1534(13) 0.435(3) 0.6277(13) 0.102(14) Uani 0.5 1 d D U P Q 1
H98I H 0.178976 0.418194 0.623046 0.122 Uiso 0.5 1 calc R U P Q 1
H98J H 0.147401 0.497203 0.616573 0.122 Uiso 0.5 1 calc R U P Q 1
C98F C 0.1237(19) 0.367(5) 0.604(2) 0.16(2) Uani 0.5 1 d D U P Q 1
H98K H 0.130110 0.305010 0.615308 0.194 Uiso 0.5 1 calc R U P Q 1
H98L H 0.124244 0.366752 0.571431 0.194 Uiso 0.5 1 calc R U P Q 1


_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
Zn1 N101 2.068(11) . ?
Zn1 N161 2.083(10) 3_545 ?
Zn1 I11 2.490(10) . ?
Zn1 I12 2.521(10) . ?
Zn1 I14 2.571(10) . ?
Zn1 I13 2.589(12) . ?
Zn2 N141 2.059(9) . ?
Zn2 N111 2.069(11) . ?
Zn2 I23 2.385(13) . ?
Zn2 I22 2.528(4) . ?
Zn2 I24 2.557(13) . ?
Zn2 I21 2.599(6) . ?
Zn3 N261 2.060(10) 3_546 ?
Zn3 N121 2.090(11) . ?
Zn3 I32 2.298(15) . ?
Zn3 I31 2.331(18) . ?
Zn3 I34 2.549(4) . ?
Zn3 I33 2.587(7) . ?
Zn4 N151 2.046(14) . ?
Zn4 N201 2.075(14) . ?
Zn4 I42 2.515(9) . ?
Zn4 I41 2.616(12) . ?
Zn4A N201 2.124(19) . ?
Zn4A N151 2.141(18) . ?
Zn4A I43 2.365(15) . ?
Zn4A I44 2.573(18) . ?
Zn5 N211 2.063(12) . ?
Zn5 N241 2.077(11) . ?
Zn5 I53 2.35(2) . ?
Zn5 I52 2.530(6) . ?
Zn5 I54 2.60(2) . ?
Zn5 I51 2.609(8) . ?
Zn6 N221 2.053(10) 3 ?
Zn6 N251 2.059(10) . ?
Zn6 I62 2.529(2) . ?
Zn6 I61 2.562(2) . ?
N101 C102 1.304(19) . ?
N101 C106 1.363(18) . ?
C102 C103 1.36(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(19) . ?
C103 H103 0.9500 . ?
C104 C105 1.402(17) . ?
C104 C131 1.482(19) . ?
C105 C106 1.33(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
N111 C116 1.31(2) . ?
N111 C112 1.325(19) . ?
C112 C113 1.383(18) . ?
C112 H112 0.9500 . ?
C113 C114 1.375(19) . ?
C113 H113 0.9500 . ?
C114 C115 1.371(18) . ?
C114 C133 1.492(16) . ?
C115 C116 1.39(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C126 1.32(2) . ?
N121 C122 1.36(2) . ?
C122 C123 1.37(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.39(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.391(19) . ?
C124 C135 1.468(16) . ?
C125 C126 1.398(18) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 N136 1.326(17) . ?
C131 N132 1.344(17) . ?
N132 C133 1.321(17) . ?
C133 N134 1.353(16) . ?
N134 C135 1.357(17) . ?
C135 N136 1.343(17) . ?
N141 C142 1.323(19) . ?
N141 C146 1.330(18) . ?
C142 C143 1.395(18) . ?
C142 H142 0.9500 . ?
C143 C144 1.377(17) . ?
C143 H143 0.9500 . ?
C144 C145 1.392(19) . ?
C144 C171 1.471(16) . ?
C145 C146 1.389(18) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
N151 C152 1.32(2) . ?
N151 C156 1.327(18) . ?
C152 C153 1.399(18) . ?
C152 H152 0.9500 . ?
C153 C154 1.387(17) . ?
C153 H153 0.9500 . ?
C154 C155 1.384(17) . ?
C154 C173 1.486(15) . ?
C155 C156 1.388(17) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N161 C166 1.327(17) . ?
N161 C162 1.358(18) . ?
C162 C163 1.354(18) . ?
C162 H162 0.9500 . ?
C163 C164 1.397(17) . ?
C163 H163 0.9500 . ?
C164 C165 1.382(17) . ?
C164 C175 1.483(15) . ?
C165 C166 1.378(18) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 N172 1.328(17) . ?
C171 N176 1.340(15) . ?
N172 C173 1.333(15) . ?
C173 N174 1.321(15) . ?
N174 C175 1.331(16) . ?
C175 N176 1.346(15) . ?
N201 C202 1.29(2) . ?
N201 C206 1.318(19) . ?
C202 C203 1.42(2) . ?
C202 H202 0.9500 . ?
C203 C204 1.37(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.370(19) . ?
C204 C231 1.498(16) . ?
C205 C206 1.402(19) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
N211 C212 1.31(2) . ?
N211 C216 1.347(18) . ?
C212 C213 1.36(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.42(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.35(2) . ?
C214 C233 1.446(18) . ?
C215 C216 1.41(2) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N221 C226 1.328(17) . ?
N221 C222 1.34(2) . ?
C222 C223 1.36(2) . ?
C222 H222 0.9500 . ?
C223 C224 1.392(18) . ?
C223 H223 0.9500 . ?
C224 C225 1.36(2) . ?
C224 C235 1.479(15) . ?
C225 C226 1.400(18) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 N232 1.316(17) . ?
C231 N236 1.333(16) . ?
N232 C233 1.374(16) . ?
C233 N234 1.325(16) . ?
N234 C235 1.335(17) . ?
C235 N236 1.331(16) . ?
N241 C246 1.312(19) . ?
N241 C242 1.355(18) . ?
C242 C243 1.395(17) . ?
C242 H242 0.9500 . ?
C243 C244 1.367(17) . ?
C243 H243 0.9500 . ?
C244 C245 1.428(16) . ?
C244 C271 1.489(16) . ?
C245 C246 1.390(18) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
N251 C252 1.348(16) . ?
N251 C256 1.359(17) . ?
C252 C253 1.389(17) . ?
C252 H252 0.9500 . ?
C253 C254 1.377(18) . ?
C253 H253 0.9500 . ?
C254 C255 1.383(15) . ?
C254 C273 1.489(15) . ?
C255 C256 1.375(18) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N261 C266 1.339(16) . ?
N261 C262 1.352(19) . ?
C262 C263 1.373(19) . ?
C262 H262 0.9500 . ?
C263 C264 1.387(16) . ?
C263 H263 0.9500 . ?
C264 C265 1.398(18) . ?
C264 C275 1.472(15) . ?
C265 C266 1.389(16) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C271 N276 1.338(15) . ?
C271 N272 1.342(15) . ?
N272 C273 1.338(16) . ?
C273 N274 1.323(15) . ?
N274 C275 1.343(14) . ?
C275 N276 1.326(15) . ?
C301 C302 1.48(3) . ?
C301 C306 1.56(4) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 O310 1.29(3) . ?
C302 C303 1.53(4) . ?
C303 C304 1.29(3) . ?
C303 H303 0.9500 . ?
C304 C311 1.42(4) . ?
C304 C305 1.50(3) . ?
C305 O309 1.48(3) . ?
C305 C312 1.51(3) . ?
C305 C306 1.56(3) . ?
C306 C307 1.52(3) . ?
C306 C313 1.52(3) . ?
C307 C314 1.32(4) . ?
C307 C308 1.49(3) . ?
C308 O315 1.21(3) . ?
C308 O309 1.34(3) . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C314 H31J 0.9500 . ?
C314 H31K 0.9500 . ?
C351 C352 1.50(4) . ?
C351 C356 1.57(4) . ?
C351 H35A 0.9900 . ?
C351 H35B 0.9900 . ?
C352 O360 1.27(4) . ?
C352 C353 1.52(4) . ?
C353 C354 1.29(3) . ?
C353 H353 0.9500 . ?
C354 C361 1.41(4) . ?
C354 C355 1.49(3) . ?
C355 O359 1.47(3) . ?
C355 C362 1.51(3) . ?
C355 C356 1.57(4) . ?
C356 C357 1.51(3) . ?
C356 C363 1.52(3) . ?
C357 C364 1.31(4) . ?
C357 C358 1.49(4) . ?
C358 O365 1.20(3) . ?
C358 O359 1.37(3) . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C362 H36D 0.9800 . ?
C362 H36E 0.9800 . ?
C362 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
C363 H36H 0.9800 . ?
C363 H36I 0.9800 . ?
C364 H36J 0.9500 . ?
C364 H36K 0.9500 . ?
C401 C402 1.49(4) . ?
C401 C406 1.57(4) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 O410 1.27(4) . ?
C402 C403 1.53(4) . ?
C403 C404 1.28(4) . ?
C403 H403 0.9500 . ?
C404 C411 1.41(4) . ?
C404 C405 1.49(3) . ?
C405 O409 1.47(3) . ?
C405 C412 1.49(3) . ?
C405 C406 1.57(4) . ?
C406 C407 1.52(3) . ?
C406 C413 1.53(4) . ?
C407 C414 1.32(4) . ?
C407 C408 1.49(4) . ?
C408 O415 1.23(3) . ?
C408 O409 1.36(3) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C413 H41G 0.9800 . ?
C413 H41H 0.9800 . ?
C413 H41I 0.9800 . ?
C414 H41J 0.9500 . ?
C414 H41K 0.9500 . ?
C451 C452 1.49(4) . ?
C451 C456 1.57(4) . ?
C451 H45A 0.9900 . ?
C451 H45B 0.9900 . ?
C452 O460 1.29(4) . ?
C452 C453 1.53(4) . ?
C453 C454 1.25(4) . ?
C453 H453 0.9500 . ?
C454 C461 1.41(4) . ?
C454 C455 1.48(3) . ?
C455 O459 1.47(3) . ?
C455 C462 1.49(3) . ?
C455 C456 1.57(4) . ?
C456 C457 1.51(3) . ?
C456 C463 1.52(4) . ?
C457 C464 1.32(4) . ?
C457 C458 1.49(4) . ?
C458 O465 1.21(3) . ?
C458 O459 1.36(3) . ?
C461 H46A 0.9800 . ?
C461 H46B 0.9800 . ?
C461 H46C 0.9800 . ?
C462 H46D 0.9800 . ?
C462 H46E 0.9800 . ?
C462 H46F 0.9800 . ?
C463 H46G 0.9800 . ?
C463 H46H 0.9800 . ?
C463 H46I 0.9800 . ?
C464 H46J 0.9500 . ?
C464 H46K 0.9500 . ?
C801 C801 1.07(7) 2_656 ?
C801 C802 1.41(6) . ?
C801 H801 0.9500 . ?
C802 C803 1.46(6) . ?
C802 H802 0.9500 . ?
C803 C803 1.41(7) 2_656 ?
C803 C804 1.51(3) . ?
C804 O805 1.35(7) . ?
C804 O806 1.47(6) . ?
O806 C807 1.45(3) . ?
C807 C808 1.55(3) . ?
C807 H80A 0.9900 . ?
C807 H80B 0.9900 . ?
C808 H80C 0.9800 . ?
C808 H80D 0.9800 . ?
C808 H80E 0.9800 . ?
C90A C90F 1.56(3) . ?
C90A C90B 1.58(3) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90B C90C 1.54(3) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C90C C90D 1.53(3) . ?
C90C H90E 0.9900 . ?
C90C H90F 0.9900 . ?
C90D C90E 1.56(3) . ?
C90D H90G 0.9900 . ?
C90D H90H 0.9900 . ?
C90E C90F 1.50(3) . ?
C90E H90I 0.9900 . ?
C90E H90J 0.9900 . ?
C90F H90K 0.9900 . ?
C90F H90L 0.9900 . ?
C91A C91B 1.50(3) . ?
C91A C91F 1.55(3) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C91B C91C 1.53(3) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C91C C91D 1.54(3) . ?
C91C H91E 0.9900 . ?
C91C H91F 0.9900 . ?
C91D C91E 1.55(3) . ?
C91D H91G 0.9900 . ?
C91D H91H 0.9900 . ?
C91E C91F 1.53(3) . ?
C91E H91I 0.9900 . ?
C91E H91J 0.9900 . ?
C91F H91K 0.9900 . ?
C91F H91L 0.9900 . ?
C92A C92F 1.54(3) . ?
C92A C92B 1.54(3) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C92B C92C 1.55(3) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C92C C92D 1.53(3) . ?
C92C H92E 0.9900 . ?
C92C H92F 0.9900 . ?
C92D C92E 1.51(3) . ?
C92D H92G 0.9900 . ?
C92D H92H 0.9900 . ?
C92E C92F 1.50(3) . ?
C92E H92I 0.9900 . ?
C92E H92J 0.9900 . ?
C92F H92K 0.9900 . ?
C92F H92L 0.9900 . ?
C93A C93F 1.52(3) . ?
C93A C93B 1.54(3) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C93B C93C 1.49(3) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C93C C93D 1.55(3) . ?
C93C H93E 0.9900 . ?
C93C H93F 0.9900 . ?
C93D C93E 1.51(3) . ?
C93D H93G 0.9900 . ?
C93D H93H 0.9900 . ?
C93E C93F 1.49(3) . ?
C93E H93I 0.9900 . ?
C93E H93J 0.9900 . ?
C93F H93K 0.9900 . ?
C93F H93L 0.9900 . ?
C94A C94B 1.54(3) . ?
C94A C94F 1.56(3) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C94B C94C 1.56(3) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C94C C94D 1.55(3) . ?
C94C H94E 0.9900 . ?
C94C H94F 0.9900 . ?
C94D C94E 1.54(3) . ?
C94D H94G 0.9900 . ?
C94D H94H 0.9900 . ?
C94E C94F 1.55(3) . ?
C94E H94I 0.9900 . ?
C94E H94J 0.9900 . ?
C94F H94K 0.9900 . ?
C94F H94L 0.9900 . ?
C95A C95B 1.53(3) . ?
C95A C95F 1.54(3) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95B C95C 1.52(3) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C95C C95D 1.53(3) . ?
C95C H95E 0.9900 . ?
C95C H95F 0.9900 . ?
C95D C95E 1.53(3) . ?
C95D H95G 0.9900 . ?
C95D H95H 0.9900 . ?
C95E C95F 1.53(3) . ?
C95E H95I 0.9900 . ?
C95E H95J 0.9900 . ?
C95F H95K 0.9900 . ?
C95F H95L 0.9900 . ?
C96A C96F 1.54(3) . ?
C96A C96B 1.55(3) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C96B C96C 1.54(3) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C96C C96D 1.55(3) . ?
C96C H96E 0.9900 . ?
C96C H96F 0.9900 . ?
C96D C96E 1.54(3) . ?
C96D H96G 0.9900 . ?
C96D H96H 0.9900 . ?
C96E C96F 1.55(3) . ?
C96E H96I 0.9900 . ?
C96E H96J 0.9900 . ?
C96F H96K 0.9900 . ?
C96F H96L 0.9900 . ?
C97A C97B 1.54(3) . ?
C97A C97F 1.55(3) . ?
C97A H97A 0.9900 . ?
C97A H97B 0.9900 . ?
C97B C97C 1.55(3) . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
C97C C97D 1.55(3) . ?
C97C H97E 0.9900 . ?
C97C H97F 0.9900 . ?
C97D C97E 1.54(3) . ?
C97D H97G 0.9900 . ?
C97D H97H 0.9900 . ?
C97E C97F 1.54(3) . ?
C97E H97I 0.9900 . ?
C97E H97J 0.9900 . ?
C97F H97K 0.9900 . ?
C97F H97L 0.9900 . ?
C98A C98F 1.55(3) . ?
C98A C98B 1.55(3) . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
C98B C98C 1.53(3) . ?
C98B H98C 0.9900 . ?
C98B H98D 0.9900 . ?
C98C C98D 1.54(3) . ?
C98C H98E 0.9900 . ?
C98C H98F 0.9900 . ?
C98D C98E 1.52(3) . ?
C98D H98G 0.9900 . ?
C98D H98H 0.9900 . ?
C98E C98F 1.54(3) . ?
C98E H98I 0.9900 . ?
C98E H98J 0.9900 . ?
C98F H98K 0.9900 . ?
C98F H98L 0.9900 . ?

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
N101 Zn1 N161 99.8(5) . 3_545 ?
N101 Zn1 I11 110.2(4) . . ?
N161 Zn1 I11 105.0(4) 3_545 . ?
N101 Zn1 I12 109.0(4) . . ?
N161 Zn1 I12 112.1(4) 3_545 . ?
I11 Zn1 I12 118.9(3) . . ?
N101 Zn1 I14 106.7(4) . . ?
N161 Zn1 I14 107.9(5) 3_545 . ?
N101 Zn1 I13 105.2(5) . . ?
N161 Zn1 I13 107.2(4) 3_545 . ?
I14 Zn1 I13 126.9(7) . . ?
N141 Zn2 N111 103.2(4) . . ?
N141 Zn2 I23 110.7(4) . . ?
N111 Zn2 I23 107.0(4) . . ?
N141 Zn2 I22 106.5(3) . . ?
N111 Zn2 I22 111.1(4) . . ?
N141 Zn2 I24 104.2(4) . . ?
N111 Zn2 I24 104.0(5) . . ?
I23 Zn2 I24 125.5(4) . . ?
N141 Zn2 I21 107.6(3) . . ?
N111 Zn2 I21 108.2(4) . . ?
I22 Zn2 I21 119.0(2) . . ?
N261 Zn3 N121 96.2(4) 3_546 . ?
N261 Zn3 I32 106.7(6) 3_546 . ?
N121 Zn3 I32 108.1(6) . . ?
N261 Zn3 I31 103.7(7) 3_546 . ?
N121 Zn3 I31 107.6(5) . . ?
I32 Zn3 I31 129.5(6) . . ?
N261 Zn3 I34 112.6(4) 3_546 . ?
N121 Zn3 I34 106.0(4) . . ?
N261 Zn3 I33 104.9(5) 3_546 . ?
N121 Zn3 I33 107.0(4) . . ?
I34 Zn3 I33 126.07(14) . . ?
N151 Zn4 N201 98.3(6) . . ?
N151 Zn4 I42 114.5(6) . . ?
N201 Zn4 I42 109.2(5) . . ?
N151 Zn4 I41 98.9(6) . . ?
N201 Zn4 I41 105.3(5) . . ?
I42 Zn4 I41 126.8(4) . . ?
N201 Zn4A N151 94.0(7) . . ?
N201 Zn4A I43 112.5(8) . . ?
N151 Zn4A I43 110.8(9) . . ?
N201 Zn4A I44 102.6(7) . . ?
N151 Zn4A I44 103.9(7) . . ?
I43 Zn4A I44 127.6(8) . . ?
N211 Zn5 N241 101.0(5) . . ?
N211 Zn5 I53 109.6(5) . . ?
N241 Zn5 I53 107.9(4) . . ?
N211 Zn5 I52 107.3(4) . . ?
N241 Zn5 I52 111.9(4) . . ?
N211 Zn5 I54 105.0(6) . . ?
N241 Zn5 I54 104.8(6) . . ?
I53 Zn5 I54 125.9(5) . . ?
N211 Zn5 I51 105.9(4) . . ?
N241 Zn5 I51 108.4(3) . . ?
I52 Zn5 I51 120.3(2) . . ?
N221 Zn6 N251 102.9(4) 3 . ?
N221 Zn6 I62 109.6(3) 3 . ?
N251 Zn6 I62 107.2(3) . . ?
N221 Zn6 I61 105.0(3) 3 . ?
N251 Zn6 I61 107.9(3) . . ?
I62 Zn6 I61 122.55(8) . . ?
C102 N101 C106 117.5(11) . . ?
C102 N101 Zn1 119.9(9) . . ?
C106 N101 Zn1 122.5(9) . . ?
N101 C102 C103 125.1(12) . . ?
N101 C102 H102 117.5 . . ?
C103 C102 H102 117.5 . . ?
C102 C103 C104 118.3(12) . . ?
C102 C103 H103 120.9 . . ?
C104 C103 H103 120.9 . . ?
C103 C104 C105 116.4(12) . . ?
C103 C104 C131 122.3(11) . . ?
C105 C104 C131 121.3(12) . . ?
C106 C105 C104 121.2(12) . . ?
C106 C105 H105 119.4 . . ?
C104 C105 H105 119.4 . . ?
C105 C106 N101 121.5(12) . . ?
C105 C106 H106 119.3 . . ?
N101 C106 H106 119.3 . . ?
C116 N111 C112 119.0(12) . . ?
C116 N111 Zn2 118.2(10) . . ?
C112 N111 Zn2 122.8(10) . . ?
N111 C112 C113 122.2(13) . . ?
N111 C112 H112 118.9 . . ?
C113 C112 H112 118.9 . . ?
C114 C113 C112 118.4(12) . . ?
C114 C113 H113 120.8 . . ?
C112 C113 H113 120.8 . . ?
C115 C114 C113 119.6(13) . . ?
C115 C114 C133 118.4(13) . . ?
C113 C114 C133 122.0(10) . . ?
C114 C115 C116 117.9(16) . . ?
C114 C115 H115 121.1 . . ?
C116 C115 H115 121.1 . . ?
N111 C116 C115 122.9(14) . . ?
N111 C116 H116 118.6 . . ?
C115 C116 H116 118.6 . . ?
C126 N121 C122 119.0(12) . . ?
C126 N121 Zn3 123.5(10) . . ?
C122 N121 Zn3 117.4(10) . . ?
N121 C122 C123 122.1(15) . . ?
N121 C122 H122 119.0 . . ?
C123 C122 H122 119.0 . . ?
C122 C123 C124 119.5(16) . . ?
C122 C123 H123 120.2 . . ?
C124 C123 H123 120.2 . . ?
C123 C124 C125 118.0(12) . . ?
C123 C124 C135 121.0(13) . . ?
C125 C124 C135 120.9(11) . . ?
C124 C125 C126 119.1(12) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
N121 C126 C125 122.2(13) . . ?
N121 C126 H126 118.9 . . ?
C125 C126 H126 118.9 . . ?
N136 C131 N132 125.9(13) . . ?
N136 C131 C104 117.7(12) . . ?
N132 C131 C104 116.4(11) . . ?
C133 N132 C131 114.6(11) . . ?
N132 C133 N134 125.9(11) . . ?
N132 C133 C114 117.9(10) . . ?
N134 C133 C114 116.1(11) . . ?
C133 N134 C135 113.5(11) . . ?
N136 C135 N134 125.3(11) . . ?
N136 C135 C124 116.5(11) . . ?
N134 C135 C124 118.2(11) . . ?
C131 N136 C135 114.5(11) . . ?
C142 N141 C146 117.5(10) . . ?
C142 N141 Zn2 121.6(8) . . ?
C146 N141 Zn2 120.9(8) . . ?
N141 C142 C143 123.8(12) . . ?
N141 C142 H142 118.1 . . ?
C143 C142 H142 118.1 . . ?
C144 C143 C142 117.7(12) . . ?
C144 C143 H143 121.1 . . ?
C142 C143 H143 121.1 . . ?
C143 C144 C145 119.7(11) . . ?
C143 C144 C171 122.8(11) . . ?
C145 C144 C171 117.6(11) . . ?
C146 C145 C144 117.4(12) . . ?
C146 C145 H145 121.3 . . ?
C144 C145 H145 121.3 . . ?
N141 C146 C145 123.9(12) . . ?
N141 C146 H146 118.1 . . ?
C145 C146 H146 118.1 . . ?
C152 N151 C156 119.0(11) . . ?
C152 N151 Zn4 118.9(9) . . ?
C156 N151 Zn4 122.1(10) . . ?
C152 N151 Zn4A 112.0(10) . . ?
C156 N151 Zn4A 128.5(11) . . ?
N151 C152 C153 123.4(12) . . ?
N151 C152 H152 118.3 . . ?
C153 C152 H152 118.3 . . ?
C154 C153 C152 117.3(13) . . ?
C154 C153 H153 121.3 . . ?
C152 C153 H153 121.3 . . ?
C155 C154 C153 119.2(11) . . ?
C155 C154 C173 122.1(10) . . ?
C153 C154 C173 118.7(11) . . ?
C154 C155 C156 118.8(11) . . ?
C154 C155 H155 120.6 . . ?
C156 C155 H155 120.6 . . ?
N151 C156 C155 122.2(12) . . ?
N151 C156 H156 118.9 . . ?
C155 C156 H156 118.9 . . ?
C166 N161 C162 119.4(10) . . ?
C166 N161 Zn1 117.8(8) . 3_455 ?
C162 N161 Zn1 122.8(8) . 3_455 ?
C163 C162 N161 121.9(11) . . ?
C163 C162 H162 119.1 . . ?
N161 C162 H162 119.1 . . ?
C162 C163 C164 119.4(12) . . ?
C162 C163 H163 120.3 . . ?
C164 C163 H163 120.3 . . ?
C165 C164 C163 117.9(11) . . ?
C165 C164 C175 119.0(11) . . ?
C163 C164 C175 123.1(11) . . ?
C166 C165 C164 120.0(11) . . ?
C166 C165 H165 120.0 . . ?
C164 C165 H165 120.0 . . ?
N161 C166 C165 121.3(11) . . ?
N161 C166 H166 119.3 . . ?
C165 C166 H166 119.3 . . ?
N172 C171 N176 124.4(11) . . ?
N172 C171 C144 117.5(10) . . ?
N176 C171 C144 118.1(11) . . ?
C171 N172 C173 115.0(10) . . ?
N174 C173 N172 125.9(11) . . ?
N174 C173 C154 116.8(10) . . ?
N172 C173 C154 117.3(10) . . ?
C173 N174 C175 114.8(9) . . ?
N174 C175 N176 124.5(10) . . ?
N174 C175 C164 116.2(10) . . ?
N176 C175 C164 119.2(11) . . ?
C171 N176 C175 115.1(10) . . ?
C202 N201 C206 119.5(12) . . ?
C202 N201 Zn4 113.2(10) . . ?
C206 N201 Zn4 127.2(10) . . ?
C202 N201 Zn4A 124.0(11) . . ?
C206 N201 Zn4A 116.4(11) . . ?
N201 C202 C203 123.2(14) . . ?
N201 C202 H202 118.4 . . ?
C203 C202 H202 118.4 . . ?
C204 C203 C202 117.0(14) . . ?
C204 C203 H203 121.5 . . ?
C202 C203 H203 121.5 . . ?
C205 C204 C203 119.9(12) . . ?
C205 C204 C231 120.9(11) . . ?
C203 C204 C231 119.2(12) . . ?
C204 C205 C206 118.2(12) . . ?
C204 C205 H205 120.9 . . ?
C206 C205 H205 120.9 . . ?
N201 C206 C205 122.1(13) . . ?
N201 C206 H206 118.9 . . ?
C205 C206 H206 118.9 . . ?
C212 N211 C216 118.1(14) . . ?
C212 N211 Zn5 119.8(11) . . ?
C216 N211 Zn5 121.8(10) . . ?
N211 C212 C213 124.4(16) . . ?
N211 C212 H212 117.8 . . ?
C213 C212 H212 117.8 . . ?
C212 C213 C214 118.3(15) . . ?
C212 C213 H213 120.8 . . ?
C214 C213 H213 120.8 . . ?
C215 C214 C213 117.2(14) . . ?
C215 C214 C233 122.4(12) . . ?
C213 C214 C233 120.0(13) . . ?
C214 C215 C216 120.2(13) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
N211 C216 C215 121.1(13) . . ?
N211 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C226 N221 C222 118.6(11) . . ?
C226 N221 Zn6 124.3(10) . 3_445 ?
C222 N221 Zn6 117.1(9) . 3_445 ?
N221 C222 C223 121.8(13) . . ?
N221 C222 H222 119.1 . . ?
C223 C222 H222 119.1 . . ?
C222 C223 C224 120.0(14) . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C225 C224 C223 118.3(11) . . ?
C225 C224 C235 122.0(11) . . ?
C223 C224 C235 119.6(12) . . ?
C224 C225 C226 119.0(12) . . ?
C224 C225 H225 120.5 . . ?
C226 C225 H225 120.5 . . ?
N221 C226 C225 122.0(13) . . ?
N221 C226 H226 119.0 . . ?
C225 C226 H226 119.0 . . ?
N232 C231 N236 126.2(11) . . ?
N232 C231 C204 116.4(11) . . ?
N236 C231 C204 117.4(11) . . ?
C231 N232 C233 115.5(10) . . ?
N234 C233 N232 122.7(11) . . ?
N234 C233 C214 120.0(11) . . ?
N232 C233 C214 117.3(11) . . ?
C233 N234 C235 115.4(11) . . ?
N236 C235 N234 126.6(11) . . ?
N236 C235 C224 117.4(11) . . ?
N234 C235 C224 116.0(10) . . ?
C235 N236 C231 113.3(11) . . ?
C246 N241 C242 119.1(12) . . ?
C246 N241 Zn5 123.0(9) . . ?
C242 N241 Zn5 117.9(9) . . ?
N241 C242 C243 122.2(13) . . ?
N241 C242 H242 118.9 . . ?
C243 C242 H242 118.9 . . ?
C244 C243 C242 118.8(12) . . ?
C244 C243 H243 120.6 . . ?
C242 C243 H243 120.6 . . ?
C243 C244 C245 119.1(11) . . ?
C243 C244 C271 120.0(11) . . ?
C245 C244 C271 120.9(11) . . ?
C246 C245 C244 117.5(12) . . ?
C246 C245 H245 121.2 . . ?
C244 C245 H245 121.2 . . ?
N241 C246 C245 123.2(13) . . ?
N241 C246 H246 118.4 . . ?
C245 C246 H246 118.4 . . ?
C252 N251 C256 118.8(10) . . ?
C252 N251 Zn6 120.2(9) . . ?
C256 N251 Zn6 120.8(8) . . ?
N251 C252 C253 121.5(12) . . ?
N251 C252 H252 119.3 . . ?
C253 C252 H252 119.3 . . ?
C254 C253 C252 119.7(11) . . ?
C254 C253 H253 120.2 . . ?
C252 C253 H253 120.2 . . ?
C253 C254 C255 118.6(11) . . ?
C253 C254 C273 119.9(10) . . ?
C255 C254 C273 121.5(11) . . ?
C256 C255 C254 120.0(12) . . ?
C256 C255 H255 120.0 . . ?
C254 C255 H255 120.0 . . ?
N251 C256 C255 121.4(11) . . ?
N251 C256 H256 119.3 . . ?
C255 C256 H256 119.3 . . ?
C266 N261 C262 117.7(11) . . ?
C266 N261 Zn3 125.9(9) . 3_454 ?
C262 N261 Zn3 115.9(9) . 3_454 ?
N261 C262 C263 124.1(12) . . ?
N261 C262 H262 117.9 . . ?
C263 C262 H262 117.9 . . ?
C262 C263 C264 118.0(14) . . ?
C262 C263 H263 121.0 . . ?
C264 C263 H263 121.0 . . ?
C263 C264 C265 118.7(12) . . ?
C263 C264 C275 118.7(11) . . ?
C265 C264 C275 122.6(10) . . ?
C266 C265 C264 119.4(11) . . ?
C266 C265 H265 120.3 . . ?
C264 C265 H265 120.3 . . ?
N261 C266 C265 122.0(12) . . ?
N261 C266 H266 119.0 . . ?
C265 C266 H266 119.0 . . ?
N276 C271 N272 125.5(11) . . ?
N276 C271 C244 114.9(10) . . ?
N272 C271 C244 119.5(10) . . ?
C273 N272 C271 113.3(10) . . ?
N274 C273 N272 126.1(10) . . ?
N274 C273 C254 116.4(10) . . ?
N272 C273 C254 117.6(10) . . ?
C273 N274 C275 115.7(10) . . ?
N276 C275 N274 123.6(10) . . ?
N276 C275 C264 116.6(10) . . ?
N274 C275 C264 119.8(10) . . ?
C275 N276 C271 115.7(10) . . ?
C302 C301 C306 112(2) . . ?
C302 C301 H30A 109.1 . . ?
C306 C301 H30A 109.1 . . ?
C302 C301 H30B 109.1 . . ?
C306 C301 H30B 109.1 . . ?
H30A C301 H30B 107.9 . . ?
O310 C302 C301 124(3) . . ?
O310 C302 C303 119(3) . . ?
C301 C302 C303 117(2) . . ?
C304 C303 C302 123(2) . . ?
C304 C303 H303 118.5 . . ?
C302 C303 H303 118.5 . . ?
C303 C304 C311 124(2) . . ?
C303 C304 C305 122(2) . . ?
C311 C304 C305 110(2) . . ?
O309 C305 C304 103.4(16) . . ?
O309 C305 C312 107(2) . . ?
C304 C305 C312 110(2) . . ?
O309 C305 C306 103.1(17) . . ?
C304 C305 C306 113.8(19) . . ?
C312 C305 C306 118.3(17) . . ?
C307 C306 C313 109(2) . . ?
C307 C306 C301 117(2) . . ?
C313 C306 C301 111(2) . . ?
C307 C306 C305 99.3(17) . . ?
C313 C306 C305 110(2) . . ?
C301 C306 C305 110(2) . . ?
C314 C307 C308 123(2) . . ?
C314 C307 C306 131(2) . . ?
C308 C307 C306 105.6(19) . . ?
O315 C308 O309 121(2) . . ?
O315 C308 C307 129(2) . . ?
O309 C308 C307 109.2(18) . . ?
C308 O309 C305 110.2(18) . . ?
C304 C311 H31A 109.5 . . ?
C304 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
C304 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C305 C312 H31D 109.5 . . ?
C305 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C305 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C306 C313 H31G 109.5 . . ?
C306 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C306 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C307 C314 H31J 120.0 . . ?
C307 C314 H31K 120.0 . . ?
H31J C314 H31K 120.0 . . ?
C352 C351 C356 106(3) . . ?
C352 C351 H35A 110.5 . . ?
C356 C351 H35A 110.5 . . ?
C352 C351 H35B 110.5 . . ?
C356 C351 H35B 110.5 . . ?
H35A C351 H35B 108.7 . . ?
O360 C352 C351 122(4) . . ?
O360 C352 C353 121(4) . . ?
C351 C352 C353 113(3) . . ?
C354 C353 C352 126(3) . . ?
C354 C353 H353 117.0 . . ?
C352 C353 H353 117.0 . . ?
C353 C354 C361 128(3) . . ?
C353 C354 C355 119(3) . . ?
C361 C354 C355 113(3) . . ?
O359 C355 C354 107(2) . . ?
O359 C355 C362 103(3) . . ?
C354 C355 C362 110(2) . . ?
O359 C355 C356 102(2) . . ?
C354 C355 C356 115(2) . . ?
C362 C355 C356 118(3) . . ?
C357 C356 C363 109(3) . . ?
C357 C356 C351 117(3) . . ?
C363 C356 C351 112(3) . . ?
C357 C356 C355 100(2) . . ?
C363 C356 C355 109(3) . . ?
C351 C356 C355 108(3) . . ?
C364 C357 C358 127(4) . . ?
C364 C357 C356 130(4) . . ?
C358 C357 C356 103(3) . . ?
O365 C358 O359 119(4) . . ?
O365 C358 C357 130(4) . . ?
O359 C358 C357 111(3) . . ?
C358 O359 C355 109(3) . . ?
C354 C361 H36A 109.5 . . ?
C354 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
C354 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
C355 C362 H36D 109.5 . . ?
C355 C362 H36E 109.5 . . ?
H36D C362 H36E 109.5 . . ?
C355 C362 H36F 109.5 . . ?
H36D C362 H36F 109.5 . . ?
H36E C362 H36F 109.5 . . ?
C356 C363 H36G 109.5 . . ?
C356 C363 H36H 109.5 . . ?
H36G C363 H36H 109.5 . . ?
C356 C363 H36I 109.5 . . ?
H36G C363 H36I 109.5 . . ?
H36H C363 H36I 109.5 . . ?
C357 C364 H36J 120.0 . . ?
C357 C364 H36K 120.0 . . ?
H36J C364 H36K 120.0 . . ?
C402 C401 C406 110(3) . . ?
C402 C401 H40A 109.6 . . ?
C406 C401 H40A 109.6 . . ?
C402 C401 H40B 109.6 . . ?
C406 C401 H40B 109.6 . . ?
H40A C401 H40B 108.1 . . ?
O410 C402 C401 123(4) . . ?
O410 C402 C403 116(3) . . ?
C401 C402 C403 114(3) . . ?
C404 C403 C402 126(3) . . ?
C404 C403 H403 117.2 . . ?
C402 C403 H403 117.2 . . ?
C403 C404 C411 124(4) . . ?
C403 C404 C405 114(3) . . ?
C411 C404 C405 118(3) . . ?
O409 C405 C412 105(3) . . ?
O409 C405 C404 105(3) . . ?
C412 C405 C404 106(3) . . ?
O409 C405 C406 104(2) . . ?
C412 C405 C406 117(3) . . ?
C404 C405 C406 118(3) . . ?
C407 C406 C413 109(3) . . ?
C407 C406 C401 118(3) . . ?
C413 C406 C401 109(3) . . ?
C407 C406 C405 99(2) . . ?
C413 C406 C405 110(3) . . ?
C401 C406 C405 111(3) . . ?
C414 C407 C408 126(4) . . ?
C414 C407 C406 129(4) . . ?
C408 C407 C406 105(3) . . ?
O415 C408 O409 115(4) . . ?
O415 C408 C407 132(4) . . ?
O409 C408 C407 110(3) . . ?
C408 O409 C405 109(3) . . ?
C404 C411 H41A 109.5 . . ?
C404 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
C404 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C405 C412 H41D 109.5 . . ?
C405 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C405 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C406 C413 H41G 109.5 . . ?
C406 C413 H41H 109.5 . . ?
H41G C413 H41H 109.5 . . ?
C406 C413 H41I 109.5 . . ?
H41G C413 H41I 109.5 . . ?
H41H C413 H41I 109.5 . . ?
C407 C414 H41J 120.0 . . ?
C407 C414 H41K 120.0 . . ?
H41J C414 H41K 120.0 . . ?
C452 C451 C456 111(3) . . ?
C452 C451 H45A 109.3 . . ?
C456 C451 H45A 109.3 . . ?
C452 C451 H45B 109.3 . . ?
C456 C451 H45B 109.3 . . ?
H45A C451 H45B 108.0 . . ?
O460 C452 C451 123(4) . . ?
O460 C452 C453 115(4) . . ?
C451 C452 C453 114(3) . . ?
C454 C453 C452 129(3) . . ?
C454 C453 H453 115.7 . . ?
C452 C453 H453 115.7 . . ?
C453 C454 C461 123(3) . . ?
C453 C454 C455 119(3) . . ?
C461 C454 C455 118(3) . . ?
O459 C455 C454 107(3) . . ?
O459 C455 C462 107(3) . . ?
C454 C455 C462 107(3) . . ?
O459 C455 C456 103(2) . . ?
C454 C455 C456 114(3) . . ?
C462 C455 C456 117(3) . . ?
C457 C456 C463 108(3) . . ?
C457 C456 C451 119(3) . . ?
C463 C456 C451 110(3) . . ?
C457 C456 C455 100(2) . . ?
C463 C456 C455 109(3) . . ?
C451 C456 C455 110(3) . . ?
C464 C457 C458 126(4) . . ?
C464 C457 C456 129(4) . . ?
C458 C457 C456 105(3) . . ?
O465 C458 O459 117(4) . . ?
O465 C458 C457 133(4) . . ?
O459 C458 C457 110(3) . . ?
C458 O459 C455 108(3) . . ?
C454 C461 H46A 109.5 . . ?
C454 C461 H46B 109.5 . . ?
H46A C461 H46B 109.5 . . ?
C454 C461 H46C 109.5 . . ?
H46A C461 H46C 109.5 . . ?
H46B C461 H46C 109.5 . . ?
C455 C462 H46D 109.5 . . ?
C455 C462 H46E 109.5 . . ?
H46D C462 H46E 109.5 . . ?
C455 C462 H46F 109.5 . . ?
H46D C462 H46F 109.5 . . ?
H46E C462 H46F 109.5 . . ?
C456 C463 H46G 109.5 . . ?
C456 C463 H46H 109.5 . . ?
H46G C463 H46H 109.5 . . ?
C456 C463 H46I 109.5 . . ?
H46G C463 H46I 109.5 . . ?
H46H C463 H46I 109.5 . . ?
C457 C464 H46J 120.0 . . ?
C457 C464 H46K 120.0 . . ?
H46J C464 H46K 120.0 . . ?
C801 C801 C802 122(3) 2_656 . ?
C801 C801 H801 118.9 2_656 . ?
C802 C801 H801 118.9 . . ?
C801 C802 C803 120(4) . . ?
C801 C802 H802 120.1 . . ?
C803 C802 H802 120.1 . . ?
C803 C803 C802 115(2) 2_656 . ?
C803 C803 C804 124(3) 2_656 . ?
C802 C803 C804 121(4) . . ?
O805 C804 O806 104(5) . . ?
O805 C804 C803 139(5) . . ?
O806 C804 C803 117(5) . . ?
C807 O806 C804 152(7) . . ?
O806 C807 C808 162(8) . . ?
O806 C807 H80A 95.6 . . ?
C808 C807 H80A 95.6 . . ?
O806 C807 H80B 95.6 . . ?
C808 C807 H80B 95.6 . . ?
H80A C807 H80B 103.3 . . ?
C807 C808 H80C 109.5 . . ?
C807 C808 H80D 109.5 . . ?
H80C C808 H80D 109.5 . . ?
C807 C808 H80E 109.5 . . ?
H80C C808 H80E 109.5 . . ?
H80D C808 H80E 109.5 . . ?
C90F C90A C90B 107(3) . . ?
C90F C90A H90A 110.4 . . ?
C90B C90A H90A 110.4 . . ?
C90F C90A H90B 110.4 . . ?
C90B C90A H90B 110.4 . . ?
H90A C90A H90B 108.6 . . ?
C90C C90B C90A 102(3) . . ?
C90C C90B H90C 111.4 . . ?
C90A C90B H90C 111.4 . . ?
C90C C90B H90D 111.4 . . ?
C90A C90B H90D 111.4 . . ?
H90C C90B H90D 109.2 . . ?
C90D C90C C90B 115(4) . . ?
C90D C90C H90E 108.5 . . ?
C90B C90C H90E 108.5 . . ?
C90D C90C H90F 108.5 . . ?
C90B C90C H90F 108.5 . . ?
H90E C90C H90F 107.5 . . ?
C90C C90D C90E 116(3) . . ?
C90C C90D H90G 108.4 . . ?
C90E C90D H90G 108.4 . . ?
C90C C90D H90H 108.4 . . ?
C90E C90D H90H 108.4 . . ?
H90G C90D H90H 107.5 . . ?
C90F C90E C90D 101(3) . . ?
C90F C90E H90I 111.7 . . ?
C90D C90E H90I 111.7 . . ?
C90F C90E H90J 111.7 . . ?
C90D C90E H90J 111.7 . . ?
H90I C90E H90J 109.4 . . ?
C90E C90F C90A 110(3) . . ?
C90E C90F H90K 109.7 . . ?
C90A C90F H90K 109.7 . . ?
C90E C90F H90L 109.7 . . ?
C90A C90F H90L 109.7 . . ?
H90K C90F H90L 108.2 . . ?
C91B C91A C91F 111(4) . . ?
C91B C91A H91A 109.5 . . ?
C91F C91A H91A 109.5 . . ?
C91B C91A H91B 109.5 . . ?
C91F C91A H91B 109.5 . . ?
H91A C91A H91B 108.1 . . ?
C91A C91B C91C 112(3) . . ?
C91A C91B H91C 109.1 . . ?
C91C C91B H91C 109.1 . . ?
C91A C91B H91D 109.1 . . ?
C91C C91B H91D 109.1 . . ?
H91C C91B H91D 107.8 . . ?
C91B C91C C91D 112(3) . . ?
C91B C91C H91E 109.3 . . ?
C91D C91C H91E 109.3 . . ?
C91B C91C H91F 109.3 . . ?
C91D C91C H91F 109.3 . . ?
H91E C91C H91F 107.9 . . ?
C91C C91D C91E 110(4) . . ?
C91C C91D H91G 109.6 . . ?
C91E C91D H91G 109.6 . . ?
C91C C91D H91H 109.6 . . ?
C91E C91D H91H 109.6 . . ?
H91G C91D H91H 108.1 . . ?
C91F C91E C91D 109(3) . . ?
C91F C91E H91I 109.8 . . ?
C91D C91E H91I 109.8 . . ?
C91F C91E H91J 109.8 . . ?
C91D C91E H91J 109.8 . . ?
H91I C91E H91J 108.2 . . ?
C91E C91F C91A 114(3) . . ?
C91E C91F H91K 108.8 . . ?
C91A C91F H91K 108.8 . . ?
C91E C91F H91L 108.8 . . ?
C91A C91F H91L 108.8 . . ?
H91K C91F H91L 107.7 . . ?
C92F C92A C92B 116(3) . . ?
C92F C92A H92A 108.3 . . ?
C92B C92A H92A 108.3 . . ?
C92F C92A H92B 108.3 . . ?
C92B C92A H92B 108.3 . . ?
H92A C92A H92B 107.4 . . ?
C92A C92B C92C 112(4) . . ?
C92A C92B H92C 109.1 . . ?
C92C C92B H92C 109.1 . . ?
C92A C92B H92D 109.1 . . ?
C92C C92B H92D 109.1 . . ?
H92C C92B H92D 107.9 . . ?
C92D C92C C92B 107(4) . . ?
C92D C92C H92E 110.2 . . ?
C92B C92C H92E 110.2 . . ?
C92D C92C H92F 110.2 . . ?
C92B C92C H92F 110.2 . . ?
H92E C92C H92F 108.5 . . ?
C92E C92D C92C 118(3) . . ?
C92E C92D H92G 107.9 . . ?
C92C C92D H92G 107.9 . . ?
C92E C92D H92H 107.9 . . ?
C92C C92D H92H 107.9 . . ?
H92G C92D H92H 107.2 . . ?
C92F C92E C92D 122(3) . . ?
C92F C92E H92I 106.9 . . ?
C92D C92E H92I 106.9 . . ?
C92F C92E H92J 106.9 . . ?
C92D C92E H92J 106.9 . . ?
H92I C92E H92J 106.7 . . ?
C92E C92F C92A 116(3) . . ?
C92E C92F H92K 108.2 . . ?
C92A C92F H92K 108.2 . . ?
C92E C92F H92L 108.2 . . ?
C92A C92F H92L 108.2 . . ?
H92K C92F H92L 107.4 . . ?
C93F C93A C93B 106(2) . . ?
C93F C93A H93A 110.6 . . ?
C93B C93A H93A 110.6 . . ?
C93F C93A H93B 110.6 . . ?
C93B C93A H93B 110.6 . . ?
H93A C93A H93B 108.7 . . ?
C93C C93B C93A 124(3) . . ?
C93C C93B H93C 106.3 . . ?
C93A C93B H93C 106.3 . . ?
C93C C93B H93D 106.3 . . ?
C93A C93B H93D 106.3 . . ?
H93C C93B H93D 106.4 . . ?
C93B C93C C93D 116(3) . . ?
C93B C93C H93E 108.2 . . ?
C93D C93C H93E 108.2 . . ?
C93B C93C H93F 108.2 . . ?
C93D C93C H93F 108.2 . . ?
H93E C93C H93F 107.4 . . ?
C93E C93D C93C 109(2) . . ?
C93E C93D H93G 109.9 . . ?
C93C C93D H93G 109.9 . . ?
C93E C93D H93H 109.9 . . ?
C93C C93D H93H 109.9 . . ?
H93G C93D H93H 108.3 . . ?
C93F C93E C93D 130(3) . . ?
C93F C93E H93I 104.9 . . ?
C93D C93E H93I 104.9 . . ?
C93F C93E H93J 104.9 . . ?
C93D C93E H93J 104.9 . . ?
H93I C93E H93J 105.8 . . ?
C93E C93F C93A 120(3) . . ?
C93E C93F H93K 107.3 . . ?
C93A C93F H93K 107.3 . . ?
C93E C93F H93L 107.3 . . ?
C93A C93F H93L 107.3 . . ?
H93K C93F H93L 106.9 . . ?
C94B C94A C94F 106(3) . . ?
C94B C94A H94A 110.6 . . ?
C94F C94A H94A 110.6 . . ?
C94B C94A H94B 110.6 . . ?
C94F C94A H94B 110.6 . . ?
H94A C94A H94B 108.8 . . ?
C94A C94B C94C 108(4) . . ?
C94A C94B H94C 110.2 . . ?
C94C C94B H94C 110.2 . . ?
C94A C94B H94D 110.2 . . ?
C94C C94B H94D 110.2 . . ?
H94C C94B H94D 108.5 . . ?
C94D C94C C94B 107(4) . . ?
C94D C94C H94E 110.3 . . ?
C94B C94C H94E 110.3 . . ?
C94D C94C H94F 110.3 . . ?
C94B C94C H94F 110.3 . . ?
H94E C94C H94F 108.6 . . ?
C94E C94D C94C 106(3) . . ?
C94E C94D H94G 110.6 . . ?
C94C C94D H94G 110.6 . . ?
C94E C94D H94H 110.6 . . ?
C94C C94D H94H 110.6 . . ?
H94G C94D H94H 108.7 . . ?
C94D C94E C94F 107(3) . . ?
C94D C94E H94I 110.3 . . ?
C94F C94E H94I 110.3 . . ?
C94D C94E H94J 110.3 . . ?
C94F C94E H94J 110.3 . . ?
H94I C94E H94J 108.6 . . ?
C94E C94F C94A 106(3) . . ?
C94E C94F H94K 110.5 . . ?
C94A C94F H94K 110.5 . . ?
C94E C94F H94L 110.5 . . ?
C94A C94F H94L 110.5 . . ?
H94K C94F H94L 108.7 . . ?
C95B C95A C95F 110(4) . . ?
C95B C95A H95A 109.6 . . ?
C95F C95A H95A 109.6 . . ?
C95B C95A H95B 109.6 . . ?
C95F C95A H95B 109.6 . . ?
H95A C95A H95B 108.1 . . ?
C95C C95B C95A 112(3) . . ?
C95C C95B H95C 109.2 . . ?
C95A C95B H95C 109.2 . . ?
C95C C95B H95D 109.2 . . ?
C95A C95B H95D 109.2 . . ?
H95C C95B H95D 107.9 . . ?
C95B C95C C95D 112(3) . . ?
C95B C95C H95E 109.2 . . ?
C95D C95C H95E 109.2 . . ?
C95B C95C H95F 109.2 . . ?
C95D C95C H95F 109.2 . . ?
H95E C95C H95F 107.9 . . ?
C95E C95D C95C 112(4) . . ?
C95E C95D H95G 109.1 . . ?
C95C C95D H95G 109.1 . . ?
C95E C95D H95H 109.1 . . ?
C95C C95D H95H 109.1 . . ?
H95G C95D H95H 107.8 . . ?
C95D C95E C95F 113(3) . . ?
C95D C95E H95I 109.0 . . ?
C95F C95E H95I 109.0 . . ?
C95D C95E H95J 109.0 . . ?
C95F C95E H95J 109.0 . . ?
H95I C95E H95J 107.8 . . ?
C95E C95F C95A 111(3) . . ?
C95E C95F H95K 109.3 . . ?
C95A C95F H95K 109.3 . . ?
C95E C95F H95L 109.3 . . ?
C95A C95F H95L 109.3 . . ?
H95K C95F H95L 108.0 . . ?
C96F C96A C96B 109(4) . . ?
C96F C96A H96A 109.8 . . ?
C96B C96A H96A 109.8 . . ?
C96F C96A H96B 109.8 . . ?
C96B C96A H96B 109.8 . . ?
H96A C96A H96B 108.2 . . ?
C96C C96B C96A 109(3) . . ?
C96C C96B H96C 109.9 . . ?
C96A C96B H96C 109.9 . . ?
C96C C96B H96D 109.9 . . ?
C96A C96B H96D 109.9 . . ?
H96C C96B H96D 108.3 . . ?
C96B C96C C96D 110(4) . . ?
C96B C96C H96E 109.6 . . ?
C96D C96C H96E 109.6 . . ?
C96B C96C H96F 109.6 . . ?
C96D C96C H96F 109.6 . . ?
H96E C96C H96F 108.1 . . ?
C96E C96D C96C 111(4) . . ?
C96E C96D H96G 109.4 . . ?
C96C C96D H96G 109.4 . . ?
C96E C96D H96H 109.4 . . ?
C96C C96D H96H 109.4 . . ?
H96G C96D H96H 108.0 . . ?
C96D C96E C96F 109(3) . . ?
C96D C96E H96I 109.9 . . ?
C96F C96E H96I 109.9 . . ?
C96D C96E H96J 109.9 . . ?
C96F C96E H96J 109.9 . . ?
H96I C96E H96J 108.3 . . ?
C96A C96F C96E 109(4) . . ?
C96A C96F H96K 109.8 . . ?
C96E C96F H96K 109.8 . . ?
C96A C96F H96L 109.8 . . ?
C96E C96F H96L 109.8 . . ?
H96K C96F H96L 108.2 . . ?
C97B C97A C97F 109(3) . . ?
C97B C97A H97A 109.8 . . ?
C97F C97A H97A 109.8 . . ?
C97B C97A H97B 109.8 . . ?
C97F C97A H97B 109.8 . . ?
H97A C97A H97B 108.2 . . ?
C97A C97B C97C 108(4) . . ?
C97A C97B H97C 110.1 . . ?
C97C C97B H97C 110.1 . . ?
C97A C97B H97D 110.1 . . ?
C97C C97B H97D 110.1 . . ?
H97C C97B H97D 108.4 . . ?
C97B C97C C97D 110(4) . . ?
C97B C97C H97E 109.6 . . ?
C97D C97C H97E 109.6 . . ?
C97B C97C H97F 109.6 . . ?
C97D C97C H97F 109.6 . . ?
H97E C97C H97F 108.1 . . ?
C97E C97D C97C 109(3) . . ?
C97E C97D H97G 109.9 . . ?
C97C C97D H97G 109.9 . . ?
C97E C97D H97H 109.9 . . ?
C97C C97D H97H 109.9 . . ?
H97G C97D H97H 108.3 . . ?
C97F C97E C97D 109(4) . . ?
C97F C97E H97I 109.9 . . ?
C97D C97E H97I 109.9 . . ?
C97F C97E H97J 109.9 . . ?
C97D C97E H97J 109.9 . . ?
H97I C97E H97J 108.3 . . ?
C97E C97F C97A 110(4) . . ?
C97E C97F H97K 109.7 . . ?
C97A C97F H97K 109.7 . . ?
C97E C97F H97L 109.7 . . ?
C97A C97F H97L 109.7 . . ?
H97K C97F H97L 108.2 . . ?
C98F C98A C98B 110(3) . . ?
C98F C98A H98A 109.6 . . ?
C98B C98A H98A 109.6 . . ?
C98F C98A H98B 109.6 . . ?
C98B C98A H98B 109.6 . . ?
H98A C98A H98B 108.2 . . ?
C98C C98B C98A 107(3) . . ?
C98C C98B H98C 110.4 . . ?
C98A C98B H98C 110.4 . . ?
C98C C98B H98D 110.4 . . ?
C98A C98B H98D 110.4 . . ?
H98C C98B H98D 108.6 . . ?
C98B C98C C98D 113(4) . . ?
C98B C98C H98E 108.9 . . ?
C98D C98C H98E 108.9 . . ?
C98B C98C H98F 108.9 . . ?
C98D C98C H98F 108.9 . . ?
H98E C98C H98F 107.8 . . ?
C98E C98D C98C 112(3) . . ?
C98E C98D H98G 109.2 . . ?
C98C C98D H98G 109.2 . . ?
C98E C98D H98H 109.2 . . ?
C98C C98D H98H 109.2 . . ?
H98G C98D H98H 107.9 . . ?
C98D C98E C98F 106(3) . . ?
C98D C98E H98I 110.6 . . ?
C98F C98E H98I 110.6 . . ?
C98D C98E H98J 110.6 . . ?
C98F C98E H98J 110.6 . . ?
H98I C98E H98J 108.7 . . ?
C98E C98F C98A 112(4) . . ?
C98E C98F H98K 109.3 . . ?
C98A C98F H98K 109.3 . . ?
C98E C98F H98L 109.3 . . ?
C98A C98F H98L 109.3 . . ?
H98K C98F H98L 107.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C105 H105 O310 0.95 2.49 3.34(3) 149.1 2_656
C106 H106 I12 0.95 3.20 3.826(16) 125.1 .
C106 H106 I14 0.95 3.13 3.777(17) 126.8 .
C112 H112 I22 0.95 3.28 3.900(15) 125.0 .
C112 H112 I24 0.95 3.00 3.670(19) 128.4 .
C122 H122 I32 0.95 3.19 3.71(2) 116.8 .
C122 H122 I34 0.95 3.33 3.849(18) 116.5 .
C126 H126 I31 0.95 3.10 3.70(2) 122.7 .
C126 H126 I33 0.95 3.18 3.831(13) 127.1 .
C126 H126 O410 0.95 2.61 3.34(4) 133.3 .
C142 H142 I42 0.95 3.05 3.837(15) 140.9 4_556
C142 H142 I44 0.95 3.10 3.861(17) 138.2 4_556
C145 H145 I12 0.95 3.17 3.846(17) 129.4 3_445
C145 H145 I14 0.95 3.26 3.883(17) 125.2 3_445
C146 H146 I21 0.95 3.12 3.793(13) 129.3 .
C146 H146 I23 0.95 3.14 3.765(14) 124.9 .
C156 H156 I11 0.95 3.29 3.814(18) 117.1 3_445
C156 H156 I13 0.95 3.32 3.807(17) 113.7 3_445
C162 H162 I14 0.95 3.26 3.865(18) 123.7 3_455
C166 H166 I11 0.95 3.07 3.659(17) 121.6 3_455
C166 H166 I13 0.95 3.14 3.766(18) 125.2 3_455
C202 H202 I42 0.95 3.22 3.797(17) 121.3 .
C206 H206 I41 0.95 3.23 3.853(15) 124.6 .
C206 H206 I43 0.95 3.09 3.755(18) 128.6 .
C216 H216 I52 0.95 3.15 3.776(17) 125.0 .
C216 H216 I54 0.95 3.17 3.78(2) 123.8 .
C226 H226 I62 0.95 3.27 3.880(13) 123.9 3_445
C242 H242 I51 0.95 3.16 3.807(16) 127.0 .
C242 H242 I53 0.95 3.06 3.65(2) 121.8 .
C245 H245 O315 0.95 2.57 3.45(2) 155.6 .
C246 H246 I54 0.95 3.14 3.77(2) 125.5 .
C252 H252 I61 0.95 3.19 3.815(13) 124.8 .
C253 H253 I52 0.95 3.15 3.881(14) 135.2 1_565
C253 H253 I54 0.95 3.30 3.97(2) 129.4 1_565
C256 H256 I32 0.95 3.15 3.954(18) 143.2 2_656
C256 H256 I34 0.95 3.10 3.941(12) 149.2 2_656
C263 H263 I61 0.95 3.30 3.755(15) 111.5 4_545
C266 H266 I32 0.95 3.25 3.760(18) 115.3 3_454
C266 H266 I51 0.95 3.31 3.816(13) 115.2 1_565
C266 H266 I53 0.95 3.29 3.816(17) 116.9 1_565
C351 H35B O310 0.99 2.35 2.90(6) 114.2 4_546
C362 H36E I41 0.98 3.10 3.76(3) 125.7 2_556
C403 H403 I44 0.95 3.00 3.93(4) 167.7 4_556

_refine_diff_density_max         1.653
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_exp_591_sq
_database_code_depnum_ccdc_archive 'CCDC 1537112'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_I                   
;
PROBLEM: Short Intra H...H Contact   H11B   ..  H95A    .       1.07 Ang. 
RESPONSE: This alert is from close contact of hydrogen atoms between 
the solvent molecules (cyclohexane and 1,2-dichloroethane) and unavoidable 
due to highly disordered feature of solvent molecules.

;
_vrf_PLAT411_I                   
;
PROBLEM: Short Inter H...H Contact   H94D   ..  H80     .       1.38 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the guest and the solvent molecule (cyclohexane) and unavoidable 
due to highly disordered feature of solvent molecules.

;
_vrf_PLAT413_I                   
;
PROBLEM: Short Inter XH3 .. XHn     H13    ..  H88C    ..       1.65 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the framework and the guest molecule and unavoidable due to disordered 
feature of the guest molecule.

;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C72 H48 N12 Zn6 I12.03), 0.48(C24 H27 N O6 S), (C6 H12), 5.67(C2 H4 Cl2)'
_chemical_formula_sum            
'C100.85 H95.62 Cl11.35 I12.03 N24.48 O2.88 S0.48 Zn6'
_chemical_formula_weight         4033.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   33.9973(10)
_cell_length_b                   14.9225(3)
_cell_length_c                   31.1158(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.047(3)
_cell_angle_gamma                90
_cell_volume                     15493.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    14689
_cell_measurement_theta_min      3.6380
_cell_measurement_theta_max      74.3620

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             7653
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    22.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_reflns_number            68884
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.530
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             28286
_reflns_number_gt                19013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1517P)²+3.2230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(7)
_chemical_absolute_configuration S
_refine_ls_number_reflns         28286
_refine_ls_number_parameters     1986
_refine_ls_number_restraints     4835
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2560
_refine_ls_wR_factor_gt          0.2226
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1214(4) 0.1224(7) 0.3897(4) 0.072(6) Uani 1 1 d DG U . . .
H1 H 0.1020 0.1515 0.3693 0.086 Uiso 1 1 calc R U . . .
C2 C 0.1429(4) 0.1696(5) 0.4251(4) 0.059(5) Uani 1 1 d DG U . . .
H2 H 0.1379 0.2303 0.4283 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1718(3) 0.1261(6) 0.4556(3) 0.048(4) Uani 1 1 d DG U . . .
C4 C 0.1793(4) 0.0355(7) 0.4507(4) 0.066(5) Uani 1 1 d DG U . . .
H4 H 0.1986 0.0064 0.4711 0.079 Uiso 1 1 calc R U . . .
C5 C 0.1578(4) -0.0117(5) 0.4153(4) 0.078(6) Uani 1 1 d DG U . . .
H5 H 0.1628 -0.0724 0.4121 0.094 Uiso 1 1 calc R U . . .
N1 N 0.1288(4) 0.0317(6) 0.3849(3) 0.062(4) Uani 1 1 d DG U . . .
C6 C 0.1938(5) 0.1768(9) 0.4941(5) 0.050(4) Uani 1 1 d D U . . .
C7 C 0.2053(5) 0.3086(9) 0.5305(5) 0.046(4) Uani 1 1 d D U . . .
C8 C 0.2399(5) 0.1848(9) 0.5548(6) 0.055(4) Uani 1 1 d D U . . .
N2 N 0.1829(4) 0.2624(8) 0.4965(5) 0.052(3) Uani 1 1 d D U . . .
N3 N 0.2333(4) 0.2730(8) 0.5609(5) 0.054(4) Uani 1 1 d D U . . .
N4 N 0.2221(4) 0.1348(8) 0.5227(5) 0.056(4) Uani 1 1 d D U . . .
C9 C 0.2113(7) 0.5517(11) 0.5586(8) 0.082(6) Uani 1 1 d D U . . .
H9 H 0.2267 0.5904 0.5784 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2199(7) 0.4602(10) 0.5620(8) 0.084(7) Uani 1 1 d D U . . .
H10 H 0.2397 0.4376 0.5841 0.100 Uiso 1 1 calc R U . . .
C11 C 0.1976(5) 0.4046(9) 0.5311(6) 0.055(4) Uani 1 1 d D U . . .
C12 C 0.1676(8) 0.4405(11) 0.5001(7) 0.088(8) Uani 1 1 d D U . . .
H12 H 0.1522 0.4036 0.4793 0.106 Uiso 1 1 calc R U . . .
C13 C 0.1602(8) 0.5315(11) 0.4998(8) 0.092(7) Uani 1 1 d D U . . .
H13 H 0.1394 0.5549 0.4790 0.110 Uiso 1 1 calc R U . . .
C14 C 0.3061(7) 0.0078(12) 0.6174(8) 0.100(8) Uani 1 1 d D U . . .
H14 H 0.3119 -0.0524 0.6140 0.120 Uiso 1 1 calc R U . . .
C15 C 0.2779(8) 0.0488(10) 0.5857(8) 0.100(9) Uani 1 1 d D U . . .
H15 H 0.2635 0.0160 0.5624 0.120 Uiso 1 1 calc R U . . .
C16 C 0.2715(6) 0.1389(9) 0.5893(6) 0.064(5) Uani 1 1 d D U . . .
C17 C 0.2908(7) 0.1848(11) 0.6258(7) 0.088(7) Uani 1 1 d D U . . .
H17 H 0.2856 0.2452 0.6296 0.105 Uiso 1 1 calc R U . . .
C18 C 0.3182(7) 0.1383(11) 0.6568(8) 0.099(8) Uani 1 1 d D U . . .
H18 H 0.3318 0.1693 0.6811 0.118 Uiso 1 1 calc R U . . .
C19 C 0.1019(9) 0.6900(18) 0.5713(9) 0.106(8) Uani 1 1 d D U . . .
H19 H 0.0934 0.6491 0.5490 0.128 Uiso 1 1 calc R U . . .
C20 C 0.0812(9) 0.6953(16) 0.6052(9) 0.106(8) Uani 1 1 d D U . . .
H20 H 0.0637 0.6498 0.6095 0.127 Uiso 1 1 calc R U . . .
C21 C 0.0867(6) 0.7696(11) 0.6329(6) 0.068(4) Uani 1 1 d D U . . .
C22 C 0.1200(8) 0.8205(17) 0.6314(9) 0.098(7) Uani 1 1 d D U . . .
H22 H 0.1269 0.8664 0.6517 0.117 Uiso 1 1 calc R U . . .
C23 C 0.1435(8) 0.8049(16) 0.6002(8) 0.096(7) Uani 1 1 d D U . . .
H23 H 0.1664 0.8393 0.6008 0.116 Uiso 1 1 calc R U . . .
C24 C 0.0626(5) 0.7850(11) 0.6659(6) 0.067(3) Uani 1 1 d D U . . .
C25 C 0.0119(5) 0.7432(10) 0.6988(5) 0.062(3) Uani 1 1 d D U . . .
C26 C 0.0482(5) 0.8663(10) 0.7201(5) 0.056(3) Uani 1 1 d D U . . .
C27 C -0.0717(6) 0.6255(15) 0.7372(7) 0.097(6) Uani 1 1 d D U . . .
H27 H -0.0842 0.6266 0.7613 0.116 Uiso 1 1 calc R U . . .
C28 C -0.0386(6) 0.6794(14) 0.7373(7) 0.082(5) Uani 1 1 d D U . . .
H28 H -0.0285 0.7139 0.7619 0.099 Uiso 1 1 calc R U . . .
C29 C -0.0206(5) 0.6825(12) 0.7017(6) 0.071(4) Uani 1 1 d D U . . .
C30 C -0.0382(9) 0.635(2) 0.6652(8) 0.118(8) Uani 1 1 d D U . . .
H30 H -0.0303 0.6440 0.6384 0.141 Uiso 1 1 calc R U . . .
C31 C -0.0681(9) 0.575(2) 0.6696(9) 0.125(9) Uani 1 1 d D U . . .
H31 H -0.0759 0.5333 0.6471 0.150 Uiso 1 1 calc R U . . .
C32 C 0.0952(6) 1.0742(12) 0.7751(6) 0.073(4) Uani 1 1 d D U . . .
H32 H 0.1187 1.1069 0.7760 0.088 Uiso 1 1 calc R U . . .
C33 C 0.0885(6) 0.9998(12) 0.7487(6) 0.076(5) Uani 1 1 d D U . . .
H33 H 0.1071 0.9834 0.7318 0.091 Uiso 1 1 calc R U . . .
C34 C 0.0539(5) 0.9487(10) 0.7472(5) 0.057(3) Uani 1 1 d D U . . .
C35 C 0.0282(5) 0.9748(11) 0.7733(5) 0.064(4) Uani 1 1 d D U . . .
H35 H 0.0049 0.9421 0.7732 0.076 Uiso 1 1 calc R U . . .
C36 C 0.0361(5) 1.0498(11) 0.8003(5) 0.065(4) Uani 1 1 d D U . . .
H36 H 0.0187 1.0647 0.8189 0.078 Uiso 1 1 calc R U . . .
C37 C 0.1522(7) 1.1758(9) 0.9196(6) 0.087(7) Uani 1 1 d D U . . .
H37 H 0.1574 1.2363 0.9160 0.104 Uiso 1 1 calc R U . . .
C38 C 0.1747(6) 1.1336(8) 0.9542(5) 0.063(5) Uani 1 1 d D U . . .
H38 H 0.1955 1.1638 0.9723 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1665(5) 1.0447(8) 0.9626(5) 0.054(4) Uani 1 1 d D U . . .
C40 C 0.1387(7) 1.0031(10) 0.9317(6) 0.078(7) Uani 1 1 d D U . . .
H40 H 0.1344 0.9418 0.9337 0.094 Uiso 1 1 calc R U . . .
C41 C 0.1169(8) 1.0519(10) 0.8973(7) 0.094(8) Uani 1 1 d D U . . .
H41 H 0.0966 1.0227 0.8781 0.113 Uiso 1 1 calc R U . . .
C42 C 0.1901(5) 0.9942(9) 0.9984(5) 0.052(4) Uani 1 1 d D U . . .
C43 C 0.2388(6) 0.9847(9) 1.0591(6) 0.059(5) Uani 1 1 d D U . . .
C44 C 0.2026(6) 0.8642(10) 1.0347(5) 0.059(4) Uani 1 1 d D U . . .
C45 C 0.3224(7) 1.0330(11) 1.1525(7) 0.084(7) Uani 1 1 d D U . . .
H45 H 0.3377 1.0026 1.1760 0.101 Uiso 1 1 calc R U . . .
C46 C 0.2935(6) 0.9869(10) 1.1245(6) 0.073(6) Uani 1 1 d D U . . .
H46 H 0.2893 0.9263 1.1291 0.088 Uiso 1 1 calc R U . . .
C47 C 0.2705(6) 1.0309(9) 1.0893(6) 0.064(5) Uani 1 1 d D U . . .
C48 C 0.2786(7) 1.1204(11) 1.0837(7) 0.089(7) Uani 1 1 d D U . . .
H48 H 0.2644 1.1518 1.0599 0.106 Uiso 1 1 calc R U . . .
C49 C 0.3078(8) 1.1628(11) 1.1135(8) 0.095(8) Uani 1 1 d D U . . .
H49 H 0.3122 1.2236 1.1097 0.115 Uiso 1 1 calc R U . . .
C50 C 0.1616(9) 0.6338(10) 0.9995(8) 0.104(9) Uani 1 1 d D U . . .
H50 H 0.1409 0.6102 0.9786 0.125 Uiso 1 1 calc R U . . .
C51 C 0.1671(8) 0.7248(10) 1.0021(8) 0.093(8) Uani 1 1 d D U . . .
H51 H 0.1509 0.7616 0.9820 0.112 Uiso 1 1 calc R U . . .
C52 C 0.1962(7) 0.7632(10) 1.0338(7) 0.077(6) Uani 1 1 d D U . . .
C53 C 0.2207(7) 0.7069(10) 1.0614(7) 0.081(7) Uani 1 1 d D U . . .
H53 H 0.2420 0.7292 1.0819 0.097 Uiso 1 1 calc R U . . .
C54 C 0.2131(8) 0.6149(10) 1.0582(8) 0.089(8) Uani 1 1 d D U . . .
H54 H 0.2278 0.5772 1.0791 0.107 Uiso 1 1 calc R U . . .
C55 C 0.4330(8) 1.082(2) 1.1601(6) 0.099(7) Uani 1 1 d D U . . .
H55 H 0.4193 1.1078 1.1342 0.119 Uiso 1 1 calc R U . . .
C56 C 0.4655(8) 1.028(2) 1.1581(7) 0.100(8) Uani 1 1 d D U . . .
H56 H 0.4754 1.0223 1.1324 0.121 Uiso 1 1 calc R U . . .
C57 C 0.4829(6) 0.9826(13) 1.1962(5) 0.067(4) Uani 1 1 d D U . . .
C58 C 0.4667(5) 0.9915(11) 1.2332(5) 0.062(4) Uani 1 1 d D U . . .
H58 H 0.4765 0.9576 1.2580 0.074 Uiso 1 1 calc R U . . .
C59 C 0.4353(5) 1.0519(12) 1.2331(5) 0.068(4) Uani 1 1 d D U . . .
H59 H 0.4248 1.0590 1.2583 0.081 Uiso 1 1 calc R U . . .
C60 C 0.5164(6) 0.9230(12) 1.1953(6) 0.066(4) Uani 1 1 d D U . . .
C61 C 0.5512(5) 0.7982(10) 1.2166(5) 0.055(3) Uani 1 1 d D U . . .
C62 C 0.5668(6) 0.8845(12) 1.1627(6) 0.067(4) Uani 1 1 d D U . . .
C63 C 0.5394(5) 0.6122(11) 1.2954(6) 0.066(4) Uani 1 1 d D U . . .
H63 H 0.5213 0.5943 1.3126 0.079 Uiso 1 1 calc R U . . .
C64 C 0.5315(5) 0.6901(11) 1.2700(5) 0.061(4) Uani 1 1 d D U . . .
H64 H 0.5090 0.7248 1.2711 0.073 Uiso 1 1 calc R U . . .
C65 C 0.5577(5) 0.7142(10) 1.2436(5) 0.060(4) Uani 1 1 d D U . . .
C66 C 0.5896(8) 0.6596(17) 1.2414(9) 0.103(8) Uani 1 1 d D U . . .
H66 H 0.6073 0.6738 1.2230 0.123 Uiso 1 1 calc R U . . .
C67 C 0.5951(8) 0.5827(16) 1.2670(9) 0.101(8) Uani 1 1 d D U . . .
H67 H 0.6158 0.5439 1.2639 0.121 Uiso 1 1 calc R U . . .
C68 C 0.6515(8) 0.8666(19) 1.1009(9) 0.106(8) Uani 1 1 d D U . . .
H68 H 0.6746 0.8330 1.1017 0.127 Uiso 1 1 calc R U . . .
C69 C 0.6291(7) 0.8534(19) 1.1325(9) 0.097(7) Uani 1 1 d D U . . .
H69 H 0.6379 0.8137 1.1554 0.117 Uiso 1 1 calc R U . . .
C70 C 0.5931(6) 0.8996(15) 1.1305(7) 0.077(5) Uani 1 1 d D U . . .
C71 C 0.5821(8) 0.961(2) 1.0975(9) 0.104(8) Uani 1 1 d D U . . .
H71 H 0.5583 0.9933 1.0948 0.125 Uiso 1 1 calc R U . . .
C72 C 0.6075(9) 0.974(2) 1.0686(11) 0.119(9) Uani 1 1 d D U . . .
H72 H 0.6011 1.0182 1.0474 0.143 Uiso 1 1 calc R U . . .
N5 N 0.1820(6) 0.5866(11) 0.5284(7) 0.084(5) Uani 1 1 d D U . . .
N6 N 0.3257(5) 0.0522(10) 0.6532(6) 0.090(5) Uani 1 1 d D U . . .
N7 N 0.1341(6) 0.7415(11) 0.5692(6) 0.081(4) Uani 1 1 d D U . . .
N8 N 0.0339(5) 0.7247(10) 0.6679(5) 0.070(3) Uani 1 1 d D U . . .
N9 N 0.0189(4) 0.8099(9) 0.7265(4) 0.061(3) Uani 1 1 d D U . . .
N10 N 0.0708(5) 0.8598(9) 0.6902(5) 0.064(3) Uani 1 1 d D U . . .
N11 N -0.0862(6) 0.5717(12) 0.7036(7) 0.100(6) Uani 1 1 d D U . . .
N13 N 0.1232(5) 1.1382(8) 0.8901(5) 0.067(4) Uani 1 1 d D U . . .
N12 N 0.0691(5) 1.1014(9) 0.7996(5) 0.067(4) Uani 1 1 d D U . . .
N15 N 0.2340(5) 0.8981(8) 1.0638(5) 0.056(4) Uani 1 1 d D U . . .
N14 N 0.2191(5) 1.0360(8) 1.0258(5) 0.061(4) Uani 1 1 d D U . . .
N16 N 0.1800(5) 0.9076(8) 1.0021(5) 0.061(4) Uani 1 1 d D U . . .
N17 N 0.3298(5) 1.1210(9) 1.1472(6) 0.076(4) Uani 1 1 d D U . . .
N19 N 0.4201(5) 1.1002(11) 1.1973(5) 0.072(4) Uani 1 1 d D U . . .
N18 N 0.1855(6) 0.5785(9) 1.0264(6) 0.081(6) Uani 1 1 d D U . . .
N20 N 0.5215(4) 0.8527(9) 1.2240(4) 0.057(3) Uani 1 1 d D U . . .
N21 N 0.5747(5) 0.8099(10) 1.1879(5) 0.062(3) Uani 1 1 d D U . . .
N24 N 0.6409(6) 0.9264(12) 1.0688(6) 0.081(4) Uani 1 1 d D U . . .
N23 N 0.5724(5) 0.5625(10) 1.2954(5) 0.068(4) Uani 1 1 d D U . . .
N22 N 0.5385(5) 0.9425(11) 1.1651(5) 0.070(4) Uani 1 1 d D U . . .
C100 C 0.0161(16) 0.255(4) 0.3793(12) 0.124(10) Uani 0.521(8) 1 d D U P A 2
H10A H 0.0044 0.3145 0.3766 0.149 Uiso 0.521(8) 1 calc R U P A 2
H10B H 0.0335 0.2479 0.3582 0.149 Uiso 0.521(8) 1 calc R U P A 2
C101 C -0.0160(15) 0.182(4) 0.3748(13) 0.123(11) Uani 0.521(8) 1 d D U P A 2
H10C H -0.0310 0.1898 0.3980 0.147 Uiso 0.521(8) 1 calc R U P A 2
H10D H -0.0024 0.1242 0.3796 0.147 Uiso 0.521(8) 1 calc R U P A 2
Cl1 Cl 0.0423(7) 0.232(2) 0.4349(6) 0.166(9) Uani 0.521(8) 1 d D U P A 2
Cl2 Cl -0.0520(6) 0.175(2) 0.3223(7) 0.155(9) Uani 0.521(8) 1 d D U P A 2
C102 C -0.1359(13) 0.446(6) 0.3171(14) 0.146(14) Uani 0.452(15) 1 d D U P B 2
H10E H -0.1551 0.4037 0.3010 0.175 Uiso 0.452(15) 1 calc R U P B 2
H10F H -0.1389 0.5035 0.3027 0.175 Uiso 0.452(15) 1 calc R U P B 2
C103 C -0.0932(12) 0.411(4) 0.323(2) 0.147(14) Uani 0.452(15) 1 d D U P B 2
H10G H -0.0894 0.3899 0.2946 0.177 Uiso 0.452(15) 1 calc R U P B 2
H10H H -0.0916 0.3585 0.3418 0.177 Uiso 0.452(15) 1 calc R U P B 2
Cl3 Cl -0.1402(9) 0.453(2) 0.3749(10) 0.155(9) Uani 0.452(15) 1 d D U P B 2
Cl4 Cl -0.0498(5) 0.4815(10) 0.3451(4) 0.084(4) Uani 0.452(15) 1 d D U P B 2
C73 C 0.0136(12) 0.464(2) 0.4907(12) 0.068(6) Uani 0.479(8) 1 d D U P A -1
C74 C 0.0326(16) 0.423(4) 0.534(2) 0.070(8) Uani 0.479(8) 1 d D U P A -1
H74A H 0.0149 0.3842 0.5465 0.084 Uiso 0.479(8) 1 calc R U P A -1
H74B H 0.0464 0.4652 0.5552 0.084 Uiso 0.479(8) 1 calc R U P A -1
C75 C 0.0596(13) 0.374(3) 0.5083(13) 0.064(8) Uani 0.479(8) 1 d D U P A -1
C76 C 0.0225(13) 0.324(3) 0.3979(12) 0.081(7) Uani 0.479(8) 1 d D U P A -1
C77 C -0.0113(13) 0.346(3) 0.3617(12) 0.092(9) Uani 0.479(8) 1 d D U P A -1
H77 H -0.0142 0.4052 0.3517 0.110 Uiso 0.479(8) 1 calc R U P A -1
C78 C -0.0371(14) 0.286(4) 0.3434(14) 0.103(10) Uani 0.479(8) 1 d D U P A -1
H78 H -0.0574 0.3007 0.3199 0.124 Uiso 0.479(8) 1 calc R U P A -1
C79 C -0.0330(15) 0.198(4) 0.3607(16) 0.105(11) Uani 0.479(8) 1 d D U P A -1
C80 C -0.0001(14) 0.169(4) 0.3969(15) 0.090(9) Uani 0.479(8) 1 d D U P A -1
H80 H 0.0012 0.1110 0.4082 0.108 Uiso 0.479(8) 1 calc R U P A -1
C81 C 0.0296(16) 0.237(4) 0.4134(16) 0.094(10) Uani 0.479(8) 1 d D U P A -1
H81 H 0.0526 0.2221 0.4337 0.112 Uiso 0.479(8) 1 calc R U P A -1
C82 C 0.0123(12) 0.565(2) 0.5002(15) 0.084(8) Uani 0.479(8) 1 d D U P A -1
C83 C 0.0380(13) 0.623(3) 0.4788(13) 0.104(12) Uani 0.479(8) 1 d D U P A -1
C84 C 0.0383(17) 0.710(3) 0.484(2) 0.115(14) Uani 0.479(8) 1 d D U P A -1
H84 H 0.0547 0.7468 0.4703 0.139 Uiso 0.479(8) 1 calc R U P A -1
C85 C 0.0127(18) 0.747(3) 0.510(2) 0.110(15) Uani 0.479(8) 1 d D U P A -1
H85 H 0.0121 0.8087 0.5128 0.133 Uiso 0.479(8) 1 calc R U P A -1
C86 C -0.0134(17) 0.693(3) 0.534(2) 0.099(12) Uani 0.479(8) 1 d D U P A -1
H86 H -0.0281 0.7195 0.5530 0.118 Uiso 0.479(8) 1 calc R U P A -1
C87 C -0.0140(16) 0.598(3) 0.5258(17) 0.091(11) Uani 0.479(8) 1 d D U P A -1
H87 H -0.0313 0.5600 0.5371 0.110 Uiso 0.479(8) 1 calc R U P A -1
C88 C 0.0631(17) 0.567(4) 0.4529(18) 0.15(2) Uani 0.479(8) 1 d D U P A -1
H88A H 0.0566 0.5050 0.4551 0.224 Uiso 0.479(8) 1 calc R U P A -1
H88B H 0.0573 0.5853 0.4227 0.224 Uiso 0.479(8) 1 calc R U P A -1
H88C H 0.0910 0.5764 0.4646 0.224 Uiso 0.479(8) 1 calc R U P A -1
C89 C 0.0906(12) 0.314(3) 0.5174(11) 0.054(7) Uani 0.479(8) 1 d . U P A -1
H89 H 0.1069 0.3008 0.4975 0.064 Uiso 0.479(8) 1 calc R U P A -1
C90 C 0.0965(11) 0.271(3) 0.5622(12) 0.068(9) Uani 0.479(8) 1 d D U P A -1
C93 C 0.137(3) 0.165(5) 0.6073(19) 0.135(14) Uani 0.479(8) 1 d D U P A -1
H93A H 0.1109 0.1532 0.6144 0.162 Uiso 0.479(8) 1 calc R U P A -1
H93B H 0.1534 0.1940 0.6324 0.162 Uiso 0.479(8) 1 calc R U P A -1
C94 C 0.157(3) 0.076(5) 0.597(3) 0.15(2) Uani 0.479(8) 1 d D U P A -1
H94A H 0.1595 0.0373 0.6226 0.231 Uiso 0.479(8) 1 calc R U P A -1
H94B H 0.1401 0.0470 0.5729 0.231 Uiso 0.479(8) 1 calc R U P A -1
H94C H 0.1826 0.0877 0.5908 0.231 Uiso 0.479(8) 1 calc R U P A -1
C96 C -0.0244(14) 0.427(3) 0.4626(19) 0.079(9) Uani 0.479(8) 1 d D U P A -1
C97 C -0.0771(16) 0.480(6) 0.3921(17) 0.124(14) Uani 0.479(8) 1 d D U P A -1
H97A H -0.0697 0.4292 0.3759 0.149 Uiso 0.479(8) 1 calc R U P A -1
H97B H -0.0741 0.5333 0.3751 0.149 Uiso 0.479(8) 1 calc R U P A -1
C98 C -0.1222(17) 0.470(5) 0.394(3) 0.117(16) Uani 0.479(8) 1 d D U P A -1
H98A H -0.1376 0.4673 0.3648 0.176 Uiso 0.479(8) 1 calc R U P A -1
H98B H -0.1261 0.4167 0.4097 0.176 Uiso 0.479(8) 1 calc R U P A -1
H98C H -0.1306 0.5213 0.4088 0.176 Uiso 0.479(8) 1 calc R U P A -1
C99 C -0.052(2) 0.135(6) 0.3436(19) 0.115(19) Uani 0.479(8) 1 d . U P A -1
H99A H -0.0450 0.0824 0.3606 0.172 Uiso 0.479(8) 1 calc R U P A -1
H99B H -0.0805 0.1472 0.3420 0.172 Uiso 0.479(8) 1 calc R U P A -1
H99C H -0.0473 0.1269 0.3146 0.172 Uiso 0.479(8) 1 calc R U P A -1
O1 O 0.0782(9) 0.274(2) 0.5879(8) 0.070(8) Uani 0.479(8) 1 d D U P A -1
O2 O 0.1325(11) 0.223(3) 0.5699(11) 0.097(9) Uani 0.479(8) 1 d D U P A -1
O3 O 0.0502(12) 0.493(2) 0.3998(10) 0.091(8) Uani 0.479(8) 1 d D U P A -1
O4 O 0.0958(11) 0.377(2) 0.4266(11) 0.083(7) Uani 0.479(8) 1 d . U P A -1
O5 O -0.0480(11) 0.486(2) 0.4332(11) 0.087(8) Uani 0.479(8) 1 d D U P A -1
O6 O -0.0383(9) 0.364(2) 0.4692(8) 0.064(6) Uani 0.479(8) 1 d D U P A -1
S1 S 0.0560(4) 0.4112(8) 0.4215(3) 0.074(3) Uani 0.479(8) 1 d . U P A -1
N25 N 0.0476(12) 0.430(3) 0.4750(11) 0.068(6) Uani 0.479(8) 1 d . U P A -1
C90A C 0.0799(9) 0.0801(16) 0.4983(8) 0.096(7) Uani 1 1 d D U . C 1
H90A H 0.0542 0.0890 0.4789 0.115 Uiso 1 1 calc R U . C 1
H90B H 0.1000 0.1158 0.4880 0.115 Uiso 1 1 calc R U . C 1
C91A C 0.0918(11) -0.0218(18) 0.5013(12) 0.130(9) Uani 1 1 d D U . C 1
H91A H 0.0989 -0.0405 0.4739 0.156 Uiso 1 1 calc R U . C 1
H91B H 0.1151 -0.0300 0.5244 0.156 Uiso 1 1 calc R U . C 1
C92A C 0.0581(12) -0.079(2) 0.5105(10) 0.136(9) Uani 1 1 d D U . C 1
H92A H 0.0663 -0.1413 0.5122 0.163 Uiso 1 1 calc R U . C 1
H92B H 0.0352 -0.0728 0.4868 0.163 Uiso 1 1 calc R U . C 1
C93A C 0.0459(6) -0.0502(16) 0.5550(6) 0.076(5) Uani 1 1 d D U . C 1
H93C H 0.0215 -0.0802 0.5587 0.091 Uiso 1 1 calc R U . C 1
H93D H 0.0670 -0.0650 0.5797 0.091 Uiso 1 1 calc R U . C 1
C94A C 0.0398(13) 0.049(2) 0.5515(15) 0.161(11) Uani 1 1 d D U . C 1
H94D H 0.0301 0.0699 0.5772 0.193 Uiso 1 1 calc R U . C 1
H94E H 0.0190 0.0619 0.5262 0.193 Uiso 1 1 calc R U . C 1
C95A C 0.0775(14) 0.105(3) 0.5474(11) 0.160(11) Uani 1 1 d D U . C 1
H95A H 0.1011 0.0849 0.5680 0.192 Uiso 1 1 calc R U . C 1
H95B H 0.0736 0.1684 0.5512 0.192 Uiso 1 1 calc R U . C 1
C116 C 0.130(3) 0.127(3) 0.5677(16) 0.164(14) Uani 0.521(8) 1 d D U P A 2
H11A H 0.1500 0.1713 0.5639 0.197 Uiso 0.521(8) 1 calc R U P A 2
H11B H 0.1035 0.1525 0.5572 0.197 Uiso 0.521(8) 1 calc R U P A 2
C117 C 0.135(2) 0.100(6) 0.6156(14) 0.194(18) Uani 0.521(8) 1 d D U P A 2
H11C H 0.1134 0.0576 0.6173 0.232 Uiso 0.521(8) 1 calc R U P A 2
H11D H 0.1294 0.1527 0.6316 0.232 Uiso 0.521(8) 1 calc R U P A 2
Cl17 Cl 0.1367(6) 0.0225(16) 0.5384(6) 0.134(6) Uani 0.521(8) 1 d D U P A 2
Cl18 Cl 0.1814(17) 0.050(4) 0.6468(16) 0.33(2) Uani 0.521(8) 1 d D U P A 2
C126 C -0.105(4) 0.506(7) 0.341(6) 0.131(15) Uani 0.146(15) 1 d D U P D 3
H12D H -0.1012 0.5578 0.3235 0.157 Uiso 0.146(15) 1 calc R U P D 3
H12E H -0.0802 0.4903 0.3601 0.157 Uiso 0.146(15) 1 calc R U P D 3
C127 C -0.123(5) 0.428(6) 0.313(4) 0.134(18) Uani 0.146(15) 1 d D U P D 3
H12F H -0.1018 0.4068 0.2979 0.161 Uiso 0.146(15) 1 calc R U P D 3
H12G H -0.1437 0.4522 0.2900 0.161 Uiso 0.146(15) 1 calc R U P D 3
Cl27 Cl -0.145(2) 0.526(4) 0.372(2) 0.129(16) Uani 0.146(15) 1 d D U P D 3
Cl28 Cl -0.144(2) 0.327(5) 0.334(2) 0.14(2) Uani 0.146(15) 1 d D U P D 3
C106 C 0.778(3) 1.001(4) 1.2013(19) 0.198(19) Uani 0.515(12) 1 d D U P E 1
H10I H 0.8003 0.9665 1.2173 0.238 Uiso 0.515(12) 1 calc R U P E 1
H10J H 0.7657 1.0347 1.2218 0.238 Uiso 0.515(12) 1 calc R U P E 1
C107 C 0.747(2) 0.939(3) 1.173(3) 0.20(2) Uani 0.515(12) 1 d D U P E 1
H10K H 0.7492 0.9516 1.1431 0.243 Uiso 0.515(12) 1 calc R U P E 1
H10L H 0.7212 0.9602 1.1770 0.243 Uiso 0.515(12) 1 calc R U P E 1
Cl7 Cl 0.7941(5) 1.0747(14) 1.1601(6) 0.118(6) Uani 0.515(12) 1 d D U P E 1
Cl8 Cl 0.7470(10) 0.816(2) 1.1789(9) 0.192(12) Uani 0.515(12) 1 d D U P E 1
C110 C 0.786(4) 0.918(5) 1.263(2) 0.25(3) Uani 0.485(12) 1 d D U P E 2
H11E H 0.7953 0.8783 1.2874 0.303 Uiso 0.485(12) 1 calc R U P E 2
H11F H 0.7570 0.9230 1.2586 0.303 Uiso 0.485(12) 1 calc R U P E 2
C111 C 0.799(4) 0.884(4) 1.2218(18) 0.25(2) Uani 0.485(12) 1 d D U P E 2
H11G H 0.7859 0.8262 1.2162 0.299 Uiso 0.485(12) 1 calc R U P E 2
H11H H 0.8272 0.8720 1.2305 0.299 Uiso 0.485(12) 1 calc R U P E 2
Cl11 Cl 0.8098(9) 1.029(3) 1.2724(10) 0.187(12) Uani 0.485(12) 1 d D U P E 2
Cl12 Cl 0.7932(17) 0.938(4) 1.1674(17) 0.28(2) Uani 0.485(12) 1 d D U P E 2
C108 C 0.7511(17) 0.653(7) 1.311(2) 0.211(18) Uani 0.485(12) 1 d D U P E 2
H10M H 0.7672 0.6858 1.3344 0.253 Uiso 0.485(12) 1 calc R U P E 2
H10N H 0.7683 0.6154 1.2965 0.253 Uiso 0.485(12) 1 calc R U P E 2
C109 C 0.725(3) 0.714(5) 1.2780(16) 0.217(17) Uani 0.485(12) 1 d D U P E 2
H10O H 0.7409 0.7676 1.2756 0.260 Uiso 0.485(12) 1 calc R U P E 2
H10P H 0.7030 0.7332 1.2915 0.260 Uiso 0.485(12) 1 calc R U P E 2
Cl9 Cl 0.7112(12) 0.586(3) 1.3292(12) 0.176(13) Uani 0.485(12) 1 d D U P E 2
Cl10 Cl 0.7028(11) 0.680(4) 1.2214(12) 0.255(18) Uani 0.485(12) 1 d D U P E 2
C104 C 0.7562(18) 0.678(4) 1.334(4) 0.222(18) Uani 0.515(12) 1 d D U P E 1
H10Q H 0.7753 0.6884 1.3610 0.267 Uiso 0.515(12) 1 calc R U P E 1
H10R H 0.7697 0.6495 1.3128 0.267 Uiso 0.515(12) 1 calc R U P E 1
C105 C 0.735(2) 0.764(4) 1.316(3) 0.221(19) Uani 0.515(12) 1 d D U P E 1
H10S H 0.7136 0.7737 1.3321 0.265 Uiso 0.515(12) 1 calc R U P E 1
H10T H 0.7225 0.7518 1.2860 0.265 Uiso 0.515(12) 1 calc R U P E 1
Cl5 Cl 0.7128(11) 0.611(3) 1.3437(9) 0.198(15) Uani 0.515(12) 1 d D U P E 1
Cl6 Cl 0.7620(8) 0.871(3) 1.3162(9) 0.209(11) Uani 0.515(12) 1 d D U P E 1
C112 C -0.091(3) 1.225(5) 0.976(4) 0.36(3) Uani 0.600(18) 1 d D U P F 1
H11I H -0.0916 1.2800 0.9926 0.427 Uiso 0.600(18) 1 calc R U P F 1
H11J H -0.1167 1.2183 0.9558 0.427 Uiso 0.600(18) 1 calc R U P F 1
C113 C -0.082(4) 1.144(5) 1.006(3) 0.37(3) Uani 0.600(18) 1 d D U P F 1
H11K H -0.1024 1.1407 1.0229 0.447 Uiso 0.600(18) 1 calc R U P F 1
H11L H -0.0569 1.1581 1.0259 0.447 Uiso 0.600(18) 1 calc R U P F 1
Cl13 Cl -0.0486(15) 1.222(3) 0.9474(11) 0.29(2) Uani 0.600(18) 1 d D U P F 1
Cl14 Cl -0.076(2) 1.030(4) 0.9854(15) 0.44(4) Uani 0.600(18) 1 d D U P F 1
C114 C -0.187(2) 1.108(9) 0.865(2) 0.27(3) Uani 0.400(18) 1 d D U P F 2
H11M H -0.2017 1.1637 0.8616 0.319 Uiso 0.400(18) 1 calc R U P F 2
H11N H -0.2023 1.0625 0.8767 0.319 Uiso 0.400(18) 1 calc R U P F 2
C115 C -0.146(2) 1.120(10) 0.894(3) 0.28(3) Uani 0.400(18) 1 d D U P F 2
H11O H -0.1315 1.1607 0.8788 0.332 Uiso 0.400(18) 1 calc R U P F 2
H11P H -0.1328 1.0626 0.8949 0.332 Uiso 0.400(18) 1 calc R U P F 2
Cl15 Cl -0.1728(14) 1.072(4) 0.8130(19) 0.28(3) Uani 0.400(18) 1 d D U P F 2
Cl16 Cl -0.136(2) 1.160(4) 0.9516(18) 0.31(3) Uani 0.400(18) 1 d D U P F 2
C118 C 0.002(2) 0.720(7) 0.940(2) 0.21(3) Uani 0.432(17) 1 d D U P G 1
H11Q H -0.0215 0.6958 0.9500 0.256 Uiso 0.432(17) 1 calc R U P G 1
H11R H 0.0086 0.7776 0.9540 0.256 Uiso 0.432(17) 1 calc R U P G 1
C119 C -0.006(2) 0.728(7) 0.891(2) 0.22(3) Uani 0.432(17) 1 d D U P G 1
H11S H 0.0167 0.6969 0.8818 0.259 Uiso 0.432(17) 1 calc R U P G 1
H11T H -0.0024 0.7906 0.8844 0.259 Uiso 0.432(17) 1 calc R U P G 1
Cl19 Cl 0.0446(17) 0.641(4) 0.9503(12) 0.26(2) Uani 0.432(17) 1 d D U P G 1
Cl20 Cl -0.0506(13) 0.691(2) 0.8516(10) 0.183(15) Uani 0.432(17) 1 d D U P G 1
C120 C 0.038(3) 0.917(4) 0.955(2) 0.18(3) Uani 0.275(17) 1 d D U P H 2
H12H H 0.0601 0.9557 0.9669 0.212 Uiso 0.275(17) 1 calc R U P H 2
H12I H 0.0203 0.9100 0.9757 0.212 Uiso 0.275(17) 1 calc R U P H 2
C121 C 0.052(3) 0.827(4) 0.941(2) 0.17(3) Uani 0.275(17) 1 d D U P H 2
H12J H 0.0762 0.8395 0.9294 0.205 Uiso 0.275(17) 1 calc R U P H 2
H12K H 0.0322 0.8070 0.9166 0.205 Uiso 0.275(17) 1 calc R U P H 2
Cl21 Cl 0.0105(17) 0.958(4) 0.901(2) 0.22(3) Uani 0.275(17) 1 d D U P H 2
Cl22 Cl 0.0646(17) 0.728(3) 0.9766(12) 0.20(2) Uani 0.275(17) 1 d D U P H 2
C122 C -0.021(7) 0.544(8) 1.025(8) 0.35(4) Uani 0.327(15) 1 d D U P I -3
H12L H -0.0152 0.5517 1.0565 0.425 Uiso 0.327(15) 1 calc R U P I -3
H12M H -0.0466 0.5718 1.0139 0.425 Uiso 0.327(15) 1 calc R U P I -3
C123 C -0.025(7) 0.443(8) 1.015(7) 0.35(4) Uani 0.327(15) 1 d D U P I -3
H12N H -0.0533 0.4295 1.0063 0.425 Uiso 0.327(15) 1 calc R U P I -3
H12O H -0.0153 0.4110 1.0423 0.425 Uiso 0.327(15) 1 calc R U P I -3
Cl23 Cl 0.017(3) 0.602(7) 1.003(4) 0.36(4) Uani 0.327(15) 1 d D U P I -3
Cl24 Cl 0.001(3) 0.403(7) 0.975(3) 0.36(4) Uani 0.327(15) 1 d D U P I -3
Zn1 Zn 0.09017(9) -0.04146(16) 0.33835(8) 0.0664(8) Uani 1 1 d . U . . .
Zn2A Zn 0.1657(3) 0.7230(5) 0.5212(2) 0.0653(18) Uani 0.563 1 d . U P . .
Zn2B Zn 0.1812(4) 0.7288(8) 0.5314(5) 0.086(3) Uani 0.437 1 d . U P . .
Zn3A Zn 0.37235(19) -0.0191(4) 0.6903(2) 0.0546(14) Uani 0.4762 1 d . U P . .
Zn3B Zn 0.3586(2) -0.0031(5) 0.7114(3) 0.0726(16) Uani 0.5228 1 d . U P . .
Zn4 Zn 0.08360(10) 1.20637(14) 0.84349(8) 0.0727(9) Uani 1 1 d . U . . .
Zn5A Zn 0.37235(11) 1.1857(2) 1.19224(12) 0.0667(10) Uani 0.8224 1 d . U P . .
Zn5B Zn 0.3580(6) 1.1703(11) 1.2141(6) 0.0667(10) Uani 0.1776 1 d . U P . .
Zn6A Zn 0.67240(14) 0.9443(2) 1.01889(13) 0.0644(9) Uani 0.7852 1 d . U P . .
Zn6B Zn 0.6907(6) 0.9428(9) 1.0396(6) 0.078(3) Uani 0.2148 1 d . U P . .
I1 I 0.03308(5) -0.08201(10) 0.37611(5) 0.0832(5) Uani 1 1 d . U . . .
I2A I 0.1242(2) -0.1588(5) 0.3040(3) 0.0705(16) Uani 0.476 1 d . U P . .
I2B I 0.1352(3) -0.1401(4) 0.2979(3) 0.0889(19) Uani 0.524 1 d . U P . .
I3A I 0.12414(11) 0.74513(18) 0.44557(9) 0.0699(8) Uani 0.563 1 d . U P . .
I3B I 0.1468(2) 0.7689(3) 0.4541(3) 0.1177(19) Uani 0.437 1 d . U P . .
I4A I 0.22934(12) 0.81503(19) 0.54627(12) 0.0780(8) Uani 0.563 1 d . U P . .
I4B I 0.2472(2) 0.8038(3) 0.5708(3) 0.1129(17) Uani 0.437 1 d . U P . .
I5A I 0.34553(12) -0.0216(4) 0.76041(14) 0.0886(12) Uani 0.4403 1 d . U P . .
I5B I 0.33407(14) 0.0305(4) 0.78119(15) 0.1235(16) Uani 0.5597 1 d . U P . .
I6A I 0.39275(13) -0.1576(2) 0.65228(15) 0.0909(12) Uani 0.49 1 d . U P . .
I6B I 0.37450(19) -0.1582(3) 0.6815(2) 0.0837(16) Uani 0.4019 1 d . U P . .
I6C I 0.3614(5) -0.1591(10) 0.7019(6) 0.075(3) Uani 0.118 1 d . U P . .
I7 I 0.02484(6) 1.23741(12) 0.88079(6) 0.0971(6) Uani 1 1 d . U . . .
I8A I 0.12158(14) 1.3190(2) 0.80339(11) 0.0893(13) Uani 0.8373 1 d . U P . .
I8B I 0.1118(6) 1.3211(10) 0.8158(5) 0.073(2) Uani 0.1627 1 d . U P . .
I9A I 0.34747(18) 1.1799(3) 1.26518(17) 0.1014(15) Uani 0.7059 1 d . U P . .
I9B I 0.3301(4) 1.1096(11) 1.2922(5) 0.105(3) Uani 0.1321 1 d . U P . .
I9C I 0.3442(4) 1.2112(10) 1.2594(5) 0.081(2) Uani 0.2094 1 d . U P . .
I10A I 0.39147(10) 1.32470(13) 1.15434(10) 0.1148(11) Uani 0.8067 1 d . U P . .
I10B I 0.3713(7) 1.3297(9) 1.1832(7) 0.1148(11) Uani 0.131 1 d . U P . .
I10C I 0.3582(12) 1.3172(18) 1.2110(13) 0.1148(11) Uani 0.0623 1 d . U P . .
I11A I 0.62673(12) 0.92277(16) 0.94442(8) 0.0955(9) Uani 0.759 1 d . U P . .
I11B I 0.6464(5) 0.9068(7) 0.9570(4) 0.105(3) Uani 0.2194 1 d . U P . .
I11C I 0.6752(12) 0.8771(14) 0.9761(10) 0.078(5) Uani 0.0468 1 d . U P . .
I12A I 0.73472(12) 0.8523(2) 1.04195(12) 0.0728(8) Uani 0.6111 1 d . U P . .
I12B I 0.7445(3) 0.8668(5) 1.0611(3) 0.088(2) Uani 0.2778 1 d . U P . .
I12C I 0.7607(7) 0.8800(11) 1.0888(8) 0.056(4) Uani 0.0594 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 C6 1.492(15) . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 N1 1.3900 . ?
C5 H5 0.9300 . ?
N1 Zn1 2.070(7) . ?
C6 N4 1.335(16) . ?
C6 N2 1.336(17) . ?
C7 N3 1.318(16) . ?
C7 N2 1.365(16) . ?
C7 C11 1.457(19) . ?
C8 N4 1.298(16) . ?
C8 N3 1.355(17) . ?
C8 C16 1.528(18) . ?
C9 N5 1.335(18) . ?
C9 C10 1.397(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(17) . ?
C12 C13 1.381(17) . ?
C12 H12 0.9300 . ?
C13 N5 1.329(18) . ?
C13 H13 0.9300 . ?
C14 N6 1.357(17) . ?
C14 C15 1.379(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(17) . ?
C17 C18 1.389(16) . ?
C17 H17 0.9300 . ?
C18 N6 1.319(18) . ?
C18 H18 0.9300 . ?
C19 N7 1.349(19) . ?
C19 C20 1.377(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(19) . ?
C21 C24 1.45(3) . ?
C22 C23 1.392(19) . ?
C22 H22 0.9300 . ?
C23 N7 1.346(18) . ?
C23 H23 0.9300 . ?
C24 N8 1.337(19) . ?
C24 N10 1.347(17) . ?
C25 N9 1.309(17) . ?
C25 N8 1.355(19) . ?
C25 C29 1.44(2) . ?
C26 N10 1.316(19) . ?
C26 N9 1.350(18) . ?
C26 C34 1.48(2) . ?
C27 N11 1.337(18) . ?
C27 C28 1.383(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(17) . ?
C30 C31 1.389(19) . ?
C30 H30 0.9300 . ?
C31 N11 1.32(2) . ?
C31 H31 0.9300 . ?
C32 N12 1.341(18) . ?
C32 C33 1.374(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.358(18) . ?
C35 C36 1.392(16) . ?
C35 H35 0.9300 . ?
C36 N12 1.364(17) . ?
C36 H36 0.9300 . ?
C37 N13 1.335(15) . ?
C37 C38 1.351(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.390(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.361(15) . ?
C39 C42 1.453(17) . ?
C40 C41 1.387(15) . ?
C40 H40 0.9300 . ?
C41 N13 1.332(16) . ?
C41 H41 0.9300 . ?
C42 N14 1.328(16) . ?
C42 N16 1.348(17) . ?
C43 N15 1.315(17) . ?
C43 N14 1.358(16) . ?
C43 C47 1.46(2) . ?
C44 N16 1.317(16) . ?
C44 N15 1.359(18) . ?
C44 C52 1.52(2) . ?
C45 N17 1.353(17) . ?
C45 C46 1.368(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(18) . ?
C48 C49 1.374(17) . ?
C48 H48 0.9300 . ?
C49 N17 1.323(16) . ?
C49 H49 0.9300 . ?
C50 N18 1.335(17) . ?
C50 C51 1.372(17) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.367(16) . ?
C53 C54 1.396(17) . ?
C53 H53 0.9300 . ?
C54 N18 1.341(18) . ?
C54 H54 0.9300 . ?
C55 N19 1.343(18) . ?
C55 C56 1.379(19) . ?
C55 H55 0.9300 . ?
C56 C57 1.396(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.376(18) . ?
C57 C60 1.45(2) . ?
C58 C59 1.396(17) . ?
C58 H58 0.9300 . ?
C59 N19 1.343(16) . ?
C59 H59 0.9300 . ?
C60 N22 1.34(2) . ?
C60 N20 1.368(17) . ?
C61 N21 1.320(19) . ?
C61 N20 1.348(18) . ?
C61 C65 1.50(2) . ?
C62 N22 1.307(19) . ?
C62 N21 1.359(18) . ?
C62 C70 1.48(3) . ?
C63 N23 1.343(18) . ?
C63 C64 1.402(16) . ?
C63 H63 0.9300 . ?
C64 C65 1.367(18) . ?
C64 H64 0.9300 . ?
C65 C66 1.369(19) . ?
C66 C67 1.389(18) . ?
C66 H66 0.9300 . ?
C67 N23 1.319(19) . ?
C67 H67 0.9300 . ?
C68 N24 1.335(19) . ?
C68 C69 1.368(19) . ?
C68 H68 0.9300 . ?
C69 C70 1.397(19) . ?
C69 H69 0.9300 . ?
C70 C71 1.375(18) . ?
C71 C72 1.374(19) . ?
C71 H71 0.9300 . ?
C72 N24 1.337(19) . ?
C72 H72 0.9300 . ?
N5 Zn2A 2.110(18) . ?
N5 Zn2B 2.12(2) . ?
N6 Zn3A 2.068(16) . ?
N6 Zn3B 2.107(16) . ?
N7 Zn2A 2.02(2) . ?
N7 Zn2B 2.17(2) . ?
N11 Zn3A 1.942(16) 3_455 ?
N11 Zn3B 2.24(2) 3_455 ?
N13 Zn4 2.050(12) . ?
N12 Zn4 2.074(13) . ?
N17 Zn5A 2.052(13) . ?
N17 Zn5B 2.24(2) . ?
N19 Zn5A 2.046(15) . ?
N19 Zn5B 2.50(3) . ?
N18 Zn6A 2.056(15) 3_445 ?
N18 Zn6B 2.07(2) 3_445 ?
N24 Zn6A 2.065(18) . ?
N24 Zn6B 2.08(3) . ?
N23 Zn1 2.060(13) 3_556 ?
C100 C101 1.53(3) . ?
C100 Cl1 1.82(3) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 Cl2 1.85(3) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C102 C103 1.52(3) . ?
C102 Cl3 1.84(3) . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C103 Cl4 1.84(3) . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C73 N25 1.43(6) . ?
C73 C74 1.51(5) . ?
C73 C96 1.52(3) . ?
C73 C82 1.53(3) . ?
C74 C75 1.51(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 N25 1.34(5) . ?
C75 C89 1.37(6) . ?
C76 C81 1.40(6) . ?
C76 C77 1.49(5) . ?
C76 S1 1.79(5) . ?
C77 C78 1.31(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.41(7) . ?
C78 H78 0.9300 . ?
C79 C99 1.21(9) . ?
C79 C80 1.49(6) . ?
C80 C81 1.45(6) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C87 1.40(6) . ?
C82 C83 1.48(5) . ?
C83 C84 1.31(5) . ?
C83 C88 1.53(3) . ?
C84 C85 1.42(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.49(6) . ?
C85 H85 0.9300 . ?
C86 C87 1.45(6) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.51(5) . ?
C89 H89 0.9300 . ?
C90 O1 1.10(4) . ?
C90 O2 1.40(3) . ?
C93 O2 1.44(3) . ?
C93 C94 1.55(3) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C96 O6 1.09(4) . ?
C96 O5 1.40(3) . ?
C97 O5 1.46(3) . ?
C97 C98 1.55(3) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
O3 S1 1.39(3) . ?
O4 S1 1.42(4) . ?
S1 N25 1.77(4) . ?
C90A C91A 1.57(2) . ?
C90A C95A 1.59(2) . ?
C90A H90A 0.9700 . ?
C90A H90B 0.9700 . ?
C91A C92A 1.50(3) . ?
C91A H91A 0.9700 . ?
C91A H91B 0.9700 . ?
C92A C93A 1.58(2) . ?
C92A H92A 0.9700 . ?
C92A H92B 0.9700 . ?
C93A C94A 1.50(3) . ?
C93A H93C 0.9700 . ?
C93A H93D 0.9700 . ?
C94A C95A 1.55(3) . ?
C94A H94D 0.9700 . ?
C94A H94E 0.9700 . ?
C95A H95A 0.9700 . ?
C95A H95B 0.9700 . ?
C116 C117 1.52(3) . ?
C116 Cl17 1.85(3) . ?
C116 H11A 0.9700 . ?
C116 H11B 0.9700 . ?
C117 Cl18 1.85(3) . ?
C117 H11C 0.9700 . ?
C117 H11D 0.9700 . ?
C126 C127 1.52(3) . ?
C126 Cl27 1.84(3) . ?
C126 H12D 0.9700 . ?
C126 H12E 0.9700 . ?
C127 Cl28 1.84(3) . ?
C127 H12F 0.9700 . ?
C127 H12G 0.9700 . ?
Cl27 I9B 2.77(8) 3_444 ?
C106 C107 1.52(3) . ?
C106 Cl7 1.85(3) . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C107 Cl8 1.85(3) . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C110 C111 1.51(3) . ?
C110 Cl11 1.84(3) . ?
C110 H11E 0.9700 . ?
C110 H11F 0.9700 . ?
C111 Cl12 1.85(3) . ?
C111 H11G 0.9700 . ?
C111 H11H 0.9700 . ?
C108 C109 1.52(3) . ?
C108 Cl9 1.86(3) . ?
C108 H10M 0.9700 . ?
C108 H10N 0.9700 . ?
C109 Cl10 1.85(3) . ?
C109 H10O 0.9700 . ?
C109 H10P 0.9700 . ?
Cl10 Cl15 2.10(8) 4_547 ?
C104 C105 1.52(3) . ?
C104 Cl5 1.86(3) . ?
C104 H10Q 0.9700 . ?
C104 H10R 0.9700 . ?
C105 Cl6 1.85(3) . ?
C105 H10S 0.9700 . ?
C105 H10T 0.9700 . ?
C112 C113 1.52(3) . ?
C112 Cl13 1.84(3) . ?
C112 H11I 0.9700 . ?
C112 H11J 0.9700 . ?
C113 Cl14 1.84(3) . ?
C113 H11K 0.9700 . ?
C113 H11L 0.9700 . ?
C114 C115 1.51(3) . ?
C114 Cl15 1.86(3) . ?
C114 H11M 0.9700 . ?
C114 H11N 0.9700 . ?
C115 Cl16 1.84(3) . ?
C115 H11O 0.9700 . ?
C115 H11P 0.9700 . ?
Cl15 Cl10 2.10(8) 4_557 ?
C118 C119 1.52(3) . ?
C118 Cl19 1.85(3) . ?
C118 H11Q 0.9700 . ?
C118 H11R 0.9700 . ?
C119 Cl20 1.84(3) . ?
C119 H11S 0.9700 . ?
C119 H11T 0.9700 . ?
C120 C121 1.51(3) . ?
C120 Cl21 1.85(3) . ?
C120 H12H 0.9700 . ?
C120 H12I 0.9700 . ?
C121 Cl22 1.84(3) . ?
C121 H12J 0.9700 . ?
C121 H12K 0.9700 . ?
C122 C123 1.53(3) . ?
C122 Cl23 1.79(3) . ?
C122 H12L 0.9700 . ?
C122 H12M 0.9700 . ?
C123 Cl24 1.78(3) . ?
C123 H12N 0.9700 . ?
C123 H12O 0.9700 . ?
Zn1 N23 2.060(13) 3_444 ?
Zn1 I2A 2.454(10) . ?
Zn1 I1 2.527(4) . ?
Zn1 I2B 2.614(10) . ?
Zn2A Zn2B 0.566(11) . ?
Zn2A I3B 2.174(11) . ?
Zn2A I3A 2.525(7) . ?
Zn2A I4A 2.554(9) . ?
Zn2A I4B 3.140(10) . ?
Zn2B I4A 2.063(13) . ?
Zn2B I3B 2.536(16) . ?
Zn2B I4B 2.594(13) . ?
Zn2B I3A 2.995(13) . ?
Zn3A Zn3B 0.911(8) . ?
Zn3A N11 1.942(16) 3_545 ?
Zn3A I6B 2.096(7) . ?
Zn3A I6C 2.165(16) . ?
Zn3A I5A 2.522(9) . ?
Zn3A I6A 2.543(8) . ?
Zn3B I5A 1.689(10) . ?
Zn3B N11 2.24(2) 3_545 ?
Zn3B I6C 2.350(17) . ?
Zn3B I5B 2.520(11) . ?
Zn3B I6B 2.589(10) . ?
Zn4 I8B 2.217(18) . ?
Zn4 I7 2.538(4) . ?
Zn4 I8A 2.582(5) . ?
Zn5A Zn5B 0.94(2) . ?
Zn5A I10C 2.13(3) . ?
Zn5A I10B 2.167(14) . ?
Zn5A I9C 2.490(18) . ?
Zn5A I10A 2.532(5) . ?
Zn5A I9A 2.571(8) . ?
Zn5B I9C 1.68(3) . ?
Zn5B I9A 1.70(2) . ?
Zn5B I10C 2.19(3) . ?
Zn5B I10B 2.64(3) . ?
Zn5B I9B 2.92(3) . ?
Zn6A Zn6B 0.806(19) . ?
Zn6A I11C 1.68(3) . ?
Zn6A I11B 2.036(13) . ?
Zn6A N18 2.056(15) 3 ?
Zn6A I12A 2.511(6) . ?
Zn6A I11A 2.550(5) . ?
Zn6A I12B 2.801(11) . ?
Zn6B I12A 2.007(19) . ?
Zn6B N18 2.07(2) 3 ?
Zn6B I12B 2.15(2) . ?
Zn6B I11C 2.18(3) . ?
Zn6B I12C 2.74(3) . ?
Zn6B I11B 2.77(2) . ?
I2A I2B 0.530(10) . ?
I3A I3B 0.842(7) . ?
I4A I4B 0.894(8) . ?
I5A I5B 1.128(7) . ?
I6A I6B 1.196(8) . ?
I6A I6C 2.04(2) . ?
I6B I6C 0.841(19) . ?
I8A I8B 0.56(2) . ?
I9A I9C 0.505(15) . ?
I9A I9B 1.53(2) . ?
I9B I9C 1.94(3) . ?
I9B Cl27 2.77(8) 3_556 ?
I10A I10B 1.23(3) . ?
I10A I10C 2.27(5) . ?
I10B I10C 1.06(5) . ?
I10C C111 2.34(12) 3_455 ?
I11A I11B 0.748(14) . ?
I11A I11C 1.88(4) . ?
I11B I11C 1.13(4) . ?
I12A I12B 0.663(9) . ?
I12A I12C 1.61(3) . ?
I12B I12C 0.95(3) . ?

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
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 119.5(8) . . ?
C4 C3 C6 120.5(8) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C5 N1 C1 120.0 . . ?
C5 N1 Zn1 120.2(5) . . ?
C1 N1 Zn1 119.0(6) . . ?
N4 C6 N2 125.6(13) . . ?
N4 C6 C3 119.0(12) . . ?
N2 C6 C3 115.4(11) . . ?
N3 C7 N2 124.8(12) . . ?
N3 C7 C11 119.7(12) . . ?
N2 C7 C11 115.5(12) . . ?
N4 C8 N3 126.9(13) . . ?
N4 C8 C16 116.4(12) . . ?
N3 C8 C16 116.7(12) . . ?
C6 N2 C7 114.0(12) . . ?
C7 N3 C8 114.0(12) . . ?
C8 N4 C6 114.4(12) . . ?
N5 C9 C10 123.5(16) . . ?
N5 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C11 C10 C9 117.1(16) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
C12 C11 C10 119.3(14) . . ?
C12 C11 C7 119.2(13) . . ?
C10 C11 C7 121.5(14) . . ?
C11 C12 C13 120.0(16) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N5 C13 C12 121.7(17) . . ?
N5 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N6 C14 C15 122.4(16) . . ?
N6 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 118.4(15) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 119.8(14) . . ?
C15 C16 C8 118.9(13) . . ?
C17 C16 C8 121.1(13) . . ?
C16 C17 C18 118.2(15) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N6 C18 C17 122.8(15) . . ?
N6 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
N7 C19 C20 123.0(18) . . ?
N7 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C21 119.4(19) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 115.7(17) . . ?
C22 C21 C24 121.2(15) . . ?
C20 C21 C24 122.5(17) . . ?
C21 C22 C23 121.3(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
N7 C23 C22 122.0(19) . . ?
N7 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
N8 C24 N10 127.2(17) . . ?
N8 C24 C21 116.2(14) . . ?
N10 C24 C21 116.5(16) . . ?
N9 C25 N8 124.7(16) . . ?
N9 C25 C29 118.6(17) . . ?
N8 C25 C29 116.7(14) . . ?
N10 C26 N9 127.3(14) . . ?
N10 C26 C34 115.8(14) . . ?
N9 C26 C34 116.8(15) . . ?
N11 C27 C28 121.9(19) . . ?
N11 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 120.6(16) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 117.6(17) . . ?
C28 C29 C25 122.6(14) . . ?
C30 C29 C25 119.1(18) . . ?
C29 C30 C31 117.7(19) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
N11 C31 C30 124.1(19) . . ?
N11 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
N12 C32 C33 122.2(16) . . ?
N12 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 120.2(17) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 117.3(14) . . ?
C35 C34 C26 123.4(14) . . ?
C33 C34 C26 119.1(15) . . ?
C34 C35 C36 121.2(16) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
N12 C36 C35 120.6(16) . . ?
N12 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N13 C37 C38 125.6(13) . . ?
N13 C37 H37 117.2 . . ?
C38 C37 H37 117.2 . . ?
C37 C38 C39 119.5(12) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 116.1(12) . . ?
C40 C39 C42 120.7(12) . . ?
C38 C39 C42 122.6(12) . . ?
C39 C40 C41 120.0(13) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
N13 C41 C40 124.0(13) . . ?
N13 C41 H41 118.0 . . ?
C40 C41 H41 118.0 . . ?
N14 C42 N16 124.4(12) . . ?
N14 C42 C39 118.7(12) . . ?
N16 C42 C39 116.8(12) . . ?
N15 C43 N14 125.8(14) . . ?
N15 C43 C47 119.0(12) . . ?
N14 C43 C47 114.9(13) . . ?
N16 C44 N15 126.7(14) . . ?
N16 C44 C52 114.4(13) . . ?
N15 C44 C52 118.1(13) . . ?
N17 C45 C46 122.6(14) . . ?
N17 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C47 119.5(15) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 117.6(13) . . ?
C46 C47 C43 121.4(13) . . ?
C48 C47 C43 121.0(12) . . ?
C49 C48 C47 119.7(14) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
N17 C49 C48 122.9(15) . . ?
N17 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
N18 C50 C51 120.9(16) . . ?
N18 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C52 121.7(16) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 117.4(14) . . ?
C53 C52 C44 122.0(14) . . ?
C51 C52 C44 120.3(13) . . ?
C52 C53 C54 118.5(15) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
N18 C54 C53 123.0(15) . . ?
N18 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
N19 C55 C56 123.6(17) . . ?
N19 C55 H55 118.2 . . ?
C56 C55 H55 118.2 . . ?
C55 C56 C57 117.4(18) . . ?
C55 C56 H56 121.3 . . ?
C57 C56 H56 121.3 . . ?
C58 C57 C56 119.3(16) . . ?
C58 C57 C60 121.2(14) . . ?
C56 C57 C60 119.4(17) . . ?
C57 C58 C59 119.3(14) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
N19 C59 C58 121.4(16) . . ?
N19 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
N22 C60 N20 127.3(15) . . ?
N22 C60 C57 115.3(14) . . ?
N20 C60 C57 117.4(16) . . ?
N21 C61 N20 127.3(14) . . ?
N21 C61 C65 116.5(14) . . ?
N20 C61 C65 116.2(15) . . ?
N22 C62 N21 125.2(17) . . ?
N22 C62 C70 118.8(15) . . ?
N21 C62 C70 116.0(16) . . ?
N23 C63 C64 121.9(16) . . ?
N23 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C65 C64 C63 118.6(16) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 119.2(14) . . ?
C64 C65 C61 120.8(14) . . ?
C66 C65 C61 120.0(16) . . ?
C65 C66 C67 118.9(18) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
N23 C67 C66 122.8(18) . . ?
N23 C67 H67 118.6 . . ?
C66 C67 H67 118.6 . . ?
N24 C68 C69 122(2) . . ?
N24 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C68 C69 C70 120.0(18) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 118.2(17) . . ?
C71 C70 C62 119.7(17) . . ?
C69 C70 C62 122.1(16) . . ?
C72 C71 C70 117.8(19) . . ?
C72 C71 H71 121.1 . . ?
C70 C71 H71 121.1 . . ?
N24 C72 C71 124.4(19) . . ?
N24 C72 H72 117.8 . . ?
C71 C72 H72 117.8 . . ?
C13 N5 C9 118.3(15) . . ?
C13 N5 Zn2A 115.1(13) . . ?
C9 N5 Zn2A 126.6(12) . . ?
C13 N5 Zn2B 129.6(14) . . ?
C9 N5 Zn2B 111.9(12) . . ?
Zn2A N5 Zn2B 15.4(3) . . ?
C18 N6 C14 118.2(14) . . ?
C18 N6 Zn3A 126.4(11) . . ?
C14 N6 Zn3A 114.2(12) . . ?
C18 N6 Zn3B 112.8(13) . . ?
C14 N6 Zn3B 127.7(12) . . ?
Zn3A N6 Zn3B 25.2(3) . . ?
C23 N7 C19 116.6(17) . . ?
C23 N7 Zn2A 122.6(15) . . ?
C19 N7 Zn2A 120.7(13) . . ?
C23 N7 Zn2B 110.6(15) . . ?
C19 N7 Zn2B 131.9(13) . . ?
Zn2A N7 Zn2B 15.0(3) . . ?
C24 N8 C25 113.7(14) . . ?
C25 N9 C26 114.9(15) . . ?
C26 N10 C24 111.9(15) . . ?
C31 N11 C27 116.7(17) . . ?
C31 N11 Zn3A 106.4(13) . 3_455 ?
C27 N11 Zn3A 136.8(18) . 3_455 ?
C31 N11 Zn3B 129.3(13) . 3_455 ?
C27 N11 Zn3B 113.9(16) . 3_455 ?
Zn3A N11 Zn3B 23.8(3) 3_455 3_455 ?
C41 N13 C37 114.3(12) . . ?
C41 N13 Zn4 119.6(10) . . ?
C37 N13 Zn4 125.2(9) . . ?
C32 N12 C36 118.3(13) . . ?
C32 N12 Zn4 120.2(11) . . ?
C36 N12 Zn4 120.7(12) . . ?
C43 N15 C44 112.9(12) . . ?
C42 N14 C43 115.0(13) . . ?
C44 N16 C42 114.6(13) . . ?
C49 N17 C45 117.6(13) . . ?
C49 N17 Zn5A 122.5(11) . . ?
C45 N17 Zn5A 119.8(10) . . ?
C49 N17 Zn5B 131.2(14) . . ?
C45 N17 Zn5B 105.3(13) . . ?
Zn5A N17 Zn5B 24.7(6) . . ?
C55 N19 C59 118.0(15) . . ?
C55 N19 Zn5A 116.3(11) . . ?
C59 N19 Zn5A 125.0(13) . . ?
C55 N19 Zn5B 133.9(12) . . ?
C59 N19 Zn5B 105.0(13) . . ?
Zn5A N19 Zn5B 20.9(5) . . ?
C50 N18 C54 118.0(14) . . ?
C50 N18 Zn6A 115.9(12) . 3_445 ?
C54 N18 Zn6A 125.8(11) . 3_445 ?
C50 N18 Zn6B 138.4(14) . 3_445 ?
C54 N18 Zn6B 103.3(12) . 3_445 ?
Zn6A N18 Zn6B 22.5(5) 3_445 3_445 ?
C61 N20 C60 110.9(14) . . ?
C61 N21 C62 114.9(15) . . ?
C68 N24 C72 117.6(18) . . ?
C68 N24 Zn6A 123.0(15) . . ?
C72 N24 Zn6A 119.3(14) . . ?
C68 N24 Zn6B 106.3(16) . . ?
C72 N24 Zn6B 134.1(15) . . ?
Zn6A N24 Zn6B 22.4(5) . . ?
C67 N23 C63 118.0(14) . . ?
C67 N23 Zn1 118.1(12) . 3_556 ?
C63 N23 Zn1 123.9(12) . 3_556 ?
C62 N22 C60 114.4(15) . . ?
C101 C100 Cl1 99(2) . . ?
C101 C100 H10A 111.9 . . ?
Cl1 C100 H10A 111.9 . . ?
C101 C100 H10B 111.9 . . ?
Cl1 C100 H10B 111.9 . . ?
H10A C100 H10B 109.6 . . ?
C100 C101 Cl2 117(3) . . ?
C100 C101 H10C 108.0 . . ?
Cl2 C101 H10C 108.0 . . ?
C100 C101 H10D 108.0 . . ?
Cl2 C101 H10D 108.0 . . ?
H10C C101 H10D 107.2 . . ?
C103 C102 Cl3 99(3) . . ?
C103 C102 H10E 112.0 . . ?
Cl3 C102 H10E 112.0 . . ?
C103 C102 H10F 112.0 . . ?
Cl3 C102 H10F 112.0 . . ?
H10E C102 H10F 109.6 . . ?
C102 C103 Cl4 122(4) . . ?
C102 C103 H10G 106.8 . . ?
Cl4 C103 H10G 106.8 . . ?
C102 C103 H10H 106.8 . . ?
Cl4 C103 H10H 106.8 . . ?
H10G C103 H10H 106.7 . . ?
N25 C73 C74 86(3) . . ?
N25 C73 C96 109(4) . . ?
C74 C73 C96 122(4) . . ?
N25 C73 C82 118(3) . . ?
C74 C73 C82 105(4) . . ?
C96 C73 C82 115(4) . . ?
C73 C74 C75 86(4) . . ?
C73 C74 H74A 114.3 . . ?
C75 C74 H74A 114.3 . . ?
C73 C74 H74B 114.3 . . ?
C75 C74 H74B 114.3 . . ?
H74A C74 H74B 111.5 . . ?
N25 C75 C89 133(4) . . ?
N25 C75 C74 89(3) . . ?
C89 C75 C74 137(4) . . ?
C81 C76 C77 122(4) . . ?
C81 C76 S1 119(3) . . ?
C77 C76 S1 119(3) . . ?
C78 C77 C76 122(4) . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C77 C78 C79 118(4) . . ?
C77 C78 H78 121.2 . . ?
C79 C78 H78 121.2 . . ?
C99 C79 C78 123(5) . . ?
C99 C79 C80 112(6) . . ?
C78 C79 C80 124(4) . . ?
C81 C80 C79 116(4) . . ?
C81 C80 H80 122.2 . . ?
C79 C80 H80 122.2 . . ?
C76 C81 C80 118(4) . . ?
C76 C81 H81 121.1 . . ?
C80 C81 H81 121.1 . . ?
C87 C82 C83 123(3) . . ?
C87 C82 C73 120(4) . . ?
C83 C82 C73 117(3) . . ?
C84 C83 C82 122(3) . . ?
C84 C83 C88 128(4) . . ?
C82 C83 C88 111(3) . . ?
C83 C84 C85 117(4) . . ?
C83 C84 H84 121.5 . . ?
C85 C84 H84 121.5 . . ?
C84 C85 C86 125(4) . . ?
C84 C85 H85 117.4 . . ?
C86 C85 H85 117.4 . . ?
C87 C86 C85 115(4) . . ?
C87 C86 H86 122.4 . . ?
C85 C86 H86 122.4 . . ?
C82 C87 C86 117(4) . . ?
C82 C87 H87 121.3 . . ?
C86 C87 H87 121.3 . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C75 C89 C90 115(3) . . ?
C75 C89 H89 122.3 . . ?
C90 C89 H89 122.3 . . ?
O1 C90 O2 120(3) . . ?
O1 C90 C89 131(3) . . ?
O2 C90 C89 109(3) . . ?
O2 C93 C94 110(5) . . ?
O2 C93 H93A 109.7 . . ?
C94 C93 H93A 109.7 . . ?
O2 C93 H93B 109.7 . . ?
C94 C93 H93B 109.7 . . ?
H93A C93 H93B 108.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O6 C96 O5 117(4) . . ?
O6 C96 C73 124(4) . . ?
O5 C96 C73 118(4) . . ?
O5 C97 C98 119(5) . . ?
O5 C97 H97A 107.7 . . ?
C98 C97 H97A 107.7 . . ?
O5 C97 H97B 107.7 . . ?
C98 C97 H97B 107.7 . . ?
H97A C97 H97B 107.1 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C79 C99 H99A 109.5 . . ?
C79 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C79 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C90 O2 C93 114(4) . . ?
C96 O5 C97 138(5) . . ?
O3 S1 O4 114(2) . . ?
O3 S1 N25 106.3(19) . . ?
O4 S1 N25 106(2) . . ?
O3 S1 C76 115(2) . . ?
O4 S1 C76 108(2) . . ?
N25 S1 C76 107(2) . . ?
C75 N25 C73 96(3) . . ?
C75 N25 S1 123(3) . . ?
C73 N25 S1 132(3) . . ?
C91A C90A C95A 103(2) . . ?
C91A C90A H90A 111.1 . . ?
C95A C90A H90A 111.1 . . ?
C91A C90A H90B 111.1 . . ?
C95A C90A H90B 111.1 . . ?
H90A C90A H90B 109.1 . . ?
C92A C91A C90A 111(2) . . ?
C92A C91A H91A 109.4 . . ?
C90A C91A H91A 109.4 . . ?
C92A C91A H91B 109.4 . . ?
C90A C91A H91B 109.4 . . ?
H91A C91A H91B 108.0 . . ?
C91A C92A C93A 111(2) . . ?
C91A C92A H92A 109.5 . . ?
C93A C92A H92A 109.5 . . ?
C91A C92A H92B 109.5 . . ?
C93A C92A H92B 109.5 . . ?
H92A C92A H92B 108.1 . . ?
C94A C93A C92A 105(2) . . ?
C94A C93A H93C 110.7 . . ?
C92A C93A H93C 110.7 . . ?
C94A C93A H93D 110.7 . . ?
C92A C93A H93D 110.7 . . ?
H93C C93A H93D 108.8 . . ?
C93A C94A C95A 115(3) . . ?
C93A C94A H94D 108.5 . . ?
C95A C94A H94D 108.5 . . ?
C93A C94A H94E 108.5 . . ?
C95A C94A H94E 108.5 . . ?
H94D C94A H94E 107.5 . . ?
C94A C95A C90A 99(2) . . ?
C94A C95A H95A 112.0 . . ?
C90A C95A H95A 112.0 . . ?
C94A C95A H95B 112.0 . . ?
C90A C95A H95B 112.0 . . ?
H95A C95A H95B 109.7 . . ?
C117 C116 Cl17 105(3) . . ?
C117 C116 H11A 110.8 . . ?
Cl17 C116 H11A 110.8 . . ?
C117 C116 H11B 110.8 . . ?
Cl17 C116 H11B 110.8 . . ?
H11A C116 H11B 108.9 . . ?
C116 C117 Cl18 123(4) . . ?
C116 C117 H11C 106.6 . . ?
Cl18 C117 H11C 106.6 . . ?
C116 C117 H11D 106.6 . . ?
Cl18 C117 H11D 106.6 . . ?
H11C C117 H11D 106.6 . . ?
C127 C126 Cl27 101(3) . . ?
C127 C126 H12D 111.6 . . ?
Cl27 C126 H12D 111.6 . . ?
C127 C126 H12E 111.6 . . ?
Cl27 C126 H12E 111.6 . . ?
H12D C126 H12E 109.4 . . ?
C126 C127 Cl28 124(4) . . ?
C126 C127 H12F 106.3 . . ?
Cl28 C127 H12F 106.3 . . ?
C126 C127 H12G 106.3 . . ?
Cl28 C127 H12G 106.3 . . ?
H12F C127 H12G 106.4 . . ?
C126 Cl27 I9B 74(7) . 3_444 ?
C107 C106 Cl7 103(3) . . ?
C107 C106 H10I 111.2 . . ?
Cl7 C106 H10I 111.2 . . ?
C107 C106 H10J 111.2 . . ?
Cl7 C106 H10J 111.2 . . ?
H10I C106 H10J 109.1 . . ?
C106 C107 Cl8 124(4) . . ?
C106 C107 H10K 106.3 . . ?
Cl8 C107 H10K 106.3 . . ?
C106 C107 H10L 106.3 . . ?
Cl8 C107 H10L 106.3 . . ?
H10K C107 H10L 106.4 . . ?
C111 C110 Cl11 104(3) . . ?
C111 C110 H11E 110.9 . . ?
Cl11 C110 H11E 110.9 . . ?
C111 C110 H11F 110.9 . . ?
Cl11 C110 H11F 110.9 . . ?
H11E C110 H11F 108.9 . . ?
C110 C111 Cl12 129(4) . . ?
C110 C111 H11G 104.9 . . ?
Cl12 C111 H11G 104.9 . . ?
C110 C111 H11H 104.9 . . ?
Cl12 C111 H11H 104.9 . . ?
H11G C111 H11H 105.8 . . ?
C109 C108 Cl9 99(3) . . ?
C109 C108 H10M 111.9 . . ?
Cl9 C108 H10M 111.9 . . ?
C109 C108 H10N 111.9 . . ?
Cl9 C108 H10N 111.9 . . ?
H10M C108 H10N 109.6 . . ?
C108 C109 Cl10 123(4) . . ?
C108 C109 H10O 106.5 . . ?
Cl10 C109 H10O 106.5 . . ?
C108 C109 H10P 106.5 . . ?
Cl10 C109 H10P 106.5 . . ?
H10O C109 H10P 106.5 . . ?
C109 Cl10 Cl15 140(4) . 4_547 ?
C105 C104 Cl5 100(3) . . ?
C105 C104 H10Q 111.7 . . ?
Cl5 C104 H10Q 111.7 . . ?
C105 C104 H10R 111.7 . . ?
Cl5 C104 H10R 111.7 . . ?
H10Q C104 H10R 109.5 . . ?
C104 C105 Cl6 122(4) . . ?
C104 C105 H10S 106.8 . . ?
Cl6 C105 H10S 106.8 . . ?
C104 C105 H10T 106.8 . . ?
Cl6 C105 H10T 106.8 . . ?
H10S C105 H10T 106.6 . . ?
C113 C112 Cl13 100(3) . . ?
C113 C112 H11I 111.8 . . ?
Cl13 C112 H11I 111.8 . . ?
C113 C112 H11J 111.8 . . ?
Cl13 C112 H11J 111.8 . . ?
H11I C112 H11J 109.5 . . ?
C112 C113 Cl14 124(4) . . ?
C112 C113 H11K 106.4 . . ?
Cl14 C113 H11K 106.4 . . ?
C112 C113 H11L 106.4 . . ?
Cl14 C113 H11L 106.4 . . ?
H11K C113 H11L 106.5 . . ?
C115 C114 Cl15 102(3) . . ?
C115 C114 H11M 111.4 . . ?
Cl15 C114 H11M 111.4 . . ?
C115 C114 H11N 111.4 . . ?
Cl15 C114 H11N 111.4 . . ?
H11M C114 H11N 109.3 . . ?
C114 C115 Cl16 126(4) . . ?
C114 C115 H11O 105.8 . . ?
Cl16 C115 H11O 105.8 . . ?
C114 C115 H11P 105.8 . . ?
Cl16 C115 H11P 105.8 . . ?
H11O C115 H11P 106.2 . . ?
C114 Cl15 Cl10 92(5) . 4_557 ?
C119 C118 Cl19 101(3) . . ?
C119 C118 H11Q 111.6 . . ?
Cl19 C118 H11Q 111.6 . . ?
C119 C118 H11R 111.6 . . ?
Cl19 C118 H11R 111.6 . . ?
H11Q C118 H11R 109.4 . . ?
C118 C119 Cl20 127(4) . . ?
C118 C119 H11S 105.6 . . ?
Cl20 C119 H11S 105.6 . . ?
C118 C119 H11T 105.6 . . ?
Cl20 C119 H11T 105.6 . . ?
H11S C119 H11T 106.1 . . ?
C121 C120 Cl21 100(3) . . ?
C121 C120 H12H 111.7 . . ?
Cl21 C120 H12H 111.7 . . ?
C121 C120 H12I 111.7 . . ?
Cl21 C120 H12I 111.7 . . ?
H12H C120 H12I 109.5 . . ?
C120 C121 Cl22 126(4) . . ?
C120 C121 H12J 105.8 . . ?
Cl22 C121 H12J 105.8 . . ?
C120 C121 H12K 105.8 . . ?
Cl22 C121 H12K 105.8 . . ?
H12J C121 H12K 106.2 . . ?
C123 C122 Cl23 117(4) . . ?
C123 C122 H12L 108.1 . . ?
Cl23 C122 H12L 108.1 . . ?
C123 C122 H12M 108.1 . . ?
Cl23 C122 H12M 108.1 . . ?
H12L C122 H12M 107.3 . . ?
C122 C123 Cl24 115(4) . . ?
C122 C123 H12N 108.4 . . ?
Cl24 C123 H12N 108.4 . . ?
C122 C123 H12O 108.4 . . ?
Cl24 C123 H12O 108.4 . . ?
H12N C123 H12O 107.5 . . ?
N23 Zn1 N1 97.1(6) 3_444 . ?
N23 Zn1 I2A 111.0(5) 3_444 . ?
N1 Zn1 I2A 113.1(4) . . ?
N23 Zn1 I1 109.0(5) 3_444 . ?
N1 Zn1 I1 104.0(4) . . ?
I2A Zn1 I1 120.00(16) . . ?
N23 Zn1 I2B 103.8(5) 3_444 . ?
N1 Zn1 I2B 106.4(4) . . ?
I2A Zn1 I2B 11.45(18) . . ?
I1 Zn1 I2B 131.45(16) . . ?
Zn2B Zn2A N7 98(2) . . ?
Zn2B Zn2A N5 84(2) . . ?
N7 Zn2A N5 102.7(9) . . ?
Zn2B Zn2A I3B 124(3) . . ?
N7 Zn2A I3B 124.4(7) . . ?
N5 Zn2A I3B 115.4(6) . . ?
Zn2B Zn2A I3A 143(3) . . ?
N7 Zn2A I3A 112.9(7) . . ?
N5 Zn2A I3A 108.3(6) . . ?
I3B Zn2A I3A 18.8(2) . . ?
Zn2B Zn2A I4A 26.6(19) . . ?
N7 Zn2A I4A 103.9(6) . . ?
N5 Zn2A I4A 107.3(6) . . ?
I3B Zn2A I4A 101.6(4) . . ?
I3A Zn2A I4A 120.3(4) . . ?
Zn2B Zn2A I4B 13.9(18) . . ?
N7 Zn2A I4B 97.4(6) . . ?
N5 Zn2A I4B 97.4(6) . . ?
I3B Zn2A I4B 115.0(4) . . ?
I3A Zn2A I4B 133.7(4) . . ?
I4A Zn2A I4B 13.69(16) . . ?
Zn2A Zn2B I4A 146(2) . . ?
Zn2A Zn2B N5 80.8(19) . . ?
I4A Zn2B N5 128.0(9) . . ?
Zn2A Zn2B N7 67(2) . . ?
I4A Zn2B N7 117.5(8) . . ?
N5 Zn2B N7 97.4(10) . . ?
Zn2A Zn2B I3B 45(2) . . ?
I4A Zn2B I3B 105.5(6) . . ?
N5 Zn2B I3B 101.6(7) . . ?
N7 Zn2B I3B 103.8(7) . . ?
Zn2A Zn2B I4B 163(2) . . ?
I4A Zn2B I4B 17.9(2) . . ?
N5 Zn2B I4B 115.7(8) . . ?
N7 Zn2B I4B 111.6(7) . . ?
I3B Zn2B I4B 123.1(6) . . ?
Zn2A Zn2B I3A 31(2) . . ?
I4A Zn2B I3A 119.9(6) . . ?
N5 Zn2B I3A 93.1(6) . . ?
N7 Zn2B I3A 93.3(7) . . ?
I3B Zn2B I3A 14.71(17) . . ?
I4B Zn2B I3A 137.7(6) . . ?
Zn3B Zn3A N11 96.7(10) . 3_545 ?
Zn3B Zn3A N6 79.8(9) . . ?
N11 Zn3A N6 102.0(7) 3_545 . ?
Zn3B Zn3A I6B 112.8(7) . . ?
N11 Zn3A I6B 132.5(8) 3_545 . ?
N6 Zn3A I6B 118.6(5) . . ?
Zn3B Zn3A I6C 90.1(9) . . ?
N11 Zn3A I6C 141.2(7) 3_545 . ?
N6 Zn3A I6C 116.8(6) . . ?
I6B Zn3A I6C 22.7(5) . . ?
Zn3B Zn3A I5A 19.2(5) . . ?
N11 Zn3A I5A 101.2(8) 3_545 . ?
N6 Zn3A I5A 97.1(8) . . ?
I6B Zn3A I5A 97.1(4) . . ?
I6C Zn3A I5A 74.9(7) . . ?
Zn3B Zn3A I6A 140.6(7) . . ?
N11 Zn3A I6A 114.5(8) 3_545 . ?
N6 Zn3A I6A 114.0(6) . . ?
I6B Zn3A I6A 27.8(2) . . ?
I6C Zn3A I6A 50.5(6) . . ?
I5A Zn3A I6A 124.5(3) . . ?
Zn3A Zn3B I5A 150.6(8) . . ?
Zn3A Zn3B N6 75.0(9) . . ?
I5A Zn3B N6 130.7(8) . . ?
Zn3A Zn3B N11 59.4(8) . 3_545 ?
I5A Zn3B N11 123.4(7) . 3_545 ?
N6 Zn3B N11 91.6(8) . 3_545 ?
Zn3A Zn3B I6C 67.1(8) . . ?
I5A Zn3B I6C 88.7(6) . . ?
N6 Zn3B I6C 107.9(6) . . ?
N11 Zn3B I6C 115.1(8) 3_545 . ?
Zn3A Zn3B I5B 167.5(7) . . ?
I5A Zn3B I5B 21.3(3) . . ?
N6 Zn3B I5B 117.0(8) . . ?
N11 Zn3B I5B 114.7(6) 3_545 . ?
I6C Zn3B I5B 109.6(6) . . ?
Zn3A Zn3B I6B 48.3(6) . . ?
I5A Zn3B I6B 106.7(4) . . ?
N6 Zn3B I6B 98.9(6) . . ?
N11 Zn3B I6B 99.7(7) 3_545 . ?
I6C Zn3B I6B 18.8(5) . . ?
I5B Zn3B I6B 127.9(4) . . ?
N13 Zn4 N12 97.6(5) . . ?
N13 Zn4 I8B 112.5(6) . . ?
N12 Zn4 I8B 113.2(7) . . ?
N13 Zn4 I7 103.6(6) . . ?
N12 Zn4 I7 109.2(5) . . ?
I8B Zn4 I7 118.3(5) . . ?
N13 Zn4 I8A 110.0(5) . . ?
N12 Zn4 I8A 104.6(5) . . ?
I8B Zn4 I8A 10.0(6) . . ?
I7 Zn4 I8A 127.78(14) . . ?
Zn5B Zn5A N19 107.8(11) . . ?
Zn5B Zn5A N17 89.0(11) . . ?
N19 Zn5A N17 101.8(7) . . ?
Zn5B Zn5A I10C 81.4(17) . . ?
N19 Zn5A I10C 140.5(10) . . ?
N17 Zn5A I10C 117.0(9) . . ?
Zn5B Zn5A I10B 109.8(13) . . ?
N19 Zn5A I10B 128.4(9) . . ?
N17 Zn5A I10B 112.7(5) . . ?
I10C Zn5A I10B 28.6(12) . . ?
Zn5B Zn5A I9C 24.7(10) . . ?
N19 Zn5A I9C 117.2(5) . . ?
N17 Zn5A I9C 108.1(8) . . ?
I10C Zn5A I9C 59.0(13) . . ?
I10B Zn5A I9C 87.6(9) . . ?
Zn5B Zn5A I10A 138.9(10) . . ?
N19 Zn5A I10A 106.1(6) . . ?
N17 Zn5A I10A 106.1(5) . . ?
I10C Zn5A I10A 57.6(13) . . ?
I10B Zn5A I10A 29.1(8) . . ?
I9C Zn5A I10A 116.1(4) . . ?
Zn5B Zn5A I9A 17.7(9) . . ?
N19 Zn5A I9A 107.5(5) . . ?
N17 Zn5A I9A 106.2(7) . . ?
I10C Zn5A I9A 70.1(13) . . ?
I10B Zn5A I9A 98.5(8) . . ?
I9C Zn5A I9A 11.3(3) . . ?
I10A Zn5A I9A 126.58(18) . . ?
Zn5A Zn5B I9C 141.8(16) . . ?
Zn5A Zn5B I9A 152.7(15) . . ?
I9C Zn5B I9A 17.2(6) . . ?
Zn5A Zn5B I10C 73.6(18) . . ?
I9C Zn5B I10C 71.2(15) . . ?
I9A Zn5B I10C 87.7(15) . . ?
Zn5A Zn5B N17 66.2(10) . . ?
I9C Zn5B N17 139.2(13) . . ?
I9A Zn5B N17 139.9(13) . . ?
I10C Zn5B N17 106.9(12) . . ?
Zn5A Zn5B N19 51.3(10) . . ?
I9C Zn5B N19 135.2(9) . . ?
I9A Zn5B N19 124.6(8) . . ?
I10C Zn5B N19 113.6(17) . . ?
N17 Zn5B N19 84.1(9) . . ?
Zn5A Zn5B I10B 50.7(11) . . ?
I9C Zn5B I10B 94.2(11) . . ?
I9A Zn5B I10B 110.2(9) . . ?
I10C Zn5B I10B 23.2(13) . . ?
N17 Zn5B I10B 91.8(9) . . ?
N19 Zn5B I10B 95.3(11) . . ?
Zn5A Zn5B I9B 167.7(13) . . ?
I9C Zn5B I9B 39.4(8) . . ?
I9A Zn5B I9B 24.1(5) . . ?
I10C Zn5B I9B 110.5(16) . . ?
N17 Zn5B I9B 121.4(10) . . ?
N19 Zn5B I9B 117.8(7) . . ?
I10B Zn5B I9B 133.6(9) . . ?
Zn6B Zn6A I11C 117.7(19) . . ?
Zn6B Zn6A I11B 151.3(15) . . ?
I11C Zn6A I11B 33.8(14) . . ?
Zn6B Zn6A N18 79.5(12) . 3 ?
I11C Zn6A N18 128.8(11) . 3 ?
I11B Zn6A N18 114.9(6) . 3 ?
Zn6B Zn6A N24 80.0(15) . . ?
I11C Zn6A N24 129.3(11) . . ?
I11B Zn6A N24 118.8(8) . . ?
N18 Zn6A N24 99.9(9) 3 . ?
Zn6B Zn6A I12A 43.7(13) . . ?
I11C Zn6A I12A 74.2(13) . . ?
I11B Zn6A I12A 108.0(5) . . ?
N18 Zn6A I12A 110.3(6) 3 . ?
N24 Zn6A I12A 104.2(5) . . ?
Zn6B Zn6A I11A 164.9(14) . . ?
I11C Zn6A I11A 47.4(13) . . ?
I11B Zn6A I11A 13.7(4) . . ?
N18 Zn6A I11A 107.9(5) 3 . ?
N24 Zn6A I11A 110.7(6) . . ?
I12A Zn6A I11A 121.61(19) . . ?
Zn6B Zn6A I12B 30.8(13) . . ?
I11C Zn6A I12B 87.0(14) . . ?
I11B Zn6A I12B 120.8(5) . . ?
N18 Zn6A I12B 101.4(6) 3 . ?
N24 Zn6A I12B 97.3(6) . . ?
I12A Zn6A I12B 12.91(18) . . ?
I11A Zn6A I12B 134.5(3) . . ?
Zn6A Zn6B I12A 120.2(16) . . ?
Zn6A Zn6B N18 78.0(12) . 3 ?
I12A Zn6B N18 134.5(12) . 3 ?
Zn6A Zn6B N24 77.6(16) . . ?
I12A Zn6B N24 124.6(9) . . ?
N18 Zn6B N24 99.0(12) 3 . ?
Zn6A Zn6B I12B 138.2(17) . . ?
I12A Zn6B I12B 17.9(3) . . ?
N18 Zn6B I12B 127.9(11) 3 . ?
N24 Zn6B I12B 121.1(10) . . ?
Zn6A Zn6B I11C 43.2(15) . . ?
I12A Zn6B I11C 77.2(12) . . ?
N18 Zn6B I11C 105.4(12) 3 . ?
N24 Zn6B I11C 105.5(14) . . ?
I12B Zn6B I11C 95.1(13) . . ?
Zn6A Zn6B I12C 155.8(17) . . ?
I12A Zn6B I12C 35.6(6) . . ?
N18 Zn6B I12C 118.6(10) 3 . ?
N24 Zn6B I12C 114.1(10) . . ?
I12B Zn6B I12C 17.7(5) . . ?
I11C Zn6B I12C 112.7(14) . . ?
Zn6A Zn6B I11B 20.7(11) . . ?
I12A Zn6B I11B 99.9(7) . . ?
N18 Zn6B I11B 89.7(8) 3 . ?
N24 Zn6B I11B 92.3(10) . . ?
I12B Zn6B I11B 117.8(8) . . ?
I11C Zn6B I11B 22.7(11) . . ?
I12C Zn6B I11B 135.4(9) . . ?
I2B I2A Zn1 101.8(18) . . ?
I2A I2B Zn1 66.8(18) . . ?
I3B I3A Zn2A 56.3(6) . . ?
I3B I3A Zn2B 49.9(6) . . ?
Zn2A I3A Zn2B 6.6(4) . . ?
I3A I3B Zn2A 104.9(6) . . ?
I3A I3B Zn2B 115.4(7) . . ?
Zn2A I3B Zn2B 10.6(5) . . ?
I4B I4A Zn2B 117.0(7) . . ?
I4B I4A Zn2A 123.8(6) . . ?
Zn2B I4A Zn2A 7.1(5) . . ?
I4A I4B Zn2B 45.1(5) . . ?
I4A I4B Zn2A 42.5(4) . . ?
Zn2B I4B Zn2A 3.0(4) . . ?
I5B I5A Zn3B 125.7(5) . . ?
I5B I5A Zn3A 135.1(4) . . ?
Zn3B I5A Zn3A 10.2(3) . . ?
I5A I5B Zn3B 33.0(3) . . ?
I6B I6A I6C 0.4(6) . . ?
I6B I6A Zn3A 54.8(3) . . ?
I6C I6A Zn3A 55.1(5) . . ?
I6C I6B I6A 179.0(14) . . ?
I6C I6B Zn3A 83.2(12) . . ?
I6A I6B Zn3A 97.4(4) . . ?
I6C I6B Zn3B 64.3(12) . . ?
I6A I6B Zn3B 116.3(4) . . ?
Zn3A I6B Zn3B 18.9(2) . . ?
I6B I6C I6A 0.6(8) . . ?
I6B I6C Zn3A 74.1(11) . . ?
I6A I6C Zn3A 74.4(7) . . ?
I6B I6C Zn3B 96.9(12) . . ?
I6A I6C Zn3B 97.2(7) . . ?
Zn3A I6C Zn3B 22.8(3) . . ?
I8B I8A Zn4 44.1(19) . . ?
I8A I8B Zn4 126(2) . . ?
I9C I9A I9B 138(3) . . ?
I9C I9A Zn5B 80(3) . . ?
I9B I9A Zn5B 128.9(8) . . ?
I9C I9A Zn5A 75(3) . . ?
I9B I9A Zn5A 137.2(6) . . ?
Zn5B I9A Zn5A 9.6(6) . . ?
I9A I9B I9C 10.0(5) . . ?
I9A I9B Cl27 136.1(16) . 3_556 ?
I9C I9B Cl27 139.7(16) . 3_556 ?
I9A I9B Zn5B 27.0(5) . . ?
I9C I9B Zn5B 33.5(6) . . ?
Cl27 I9B Zn5B 143.1(17) 3_556 . ?
I9A I9C Zn5B 83(2) . . ?
I9A I9C I9B 32(2) . . ?
Zn5B I9C I9B 107.1(11) . . ?
I9A I9C Zn5A 94(2) . . ?
Zn5B I9C Zn5A 13.5(7) . . ?
I9B I9C Zn5A 119.7(8) . . ?
I10B I10A I10C 7.4(10) . . ?
I10B I10A Zn5A 58.8(7) . . ?
I10C I10A Zn5A 52.3(7) . . ?
I10C I10B I10A 164(2) . . ?
I10C I10B Zn5A 73.7(18) . . ?
I10A I10B Zn5A 92.1(11) . . ?
I10C I10B Zn5B 54.3(18) . . ?
I10A I10B Zn5B 111.6(11) . . ?
Zn5A I10B Zn5B 19.5(5) . . ?
I10B I10C Zn5A 78(2) . . ?
I10B I10C Zn5B 102(3) . . ?
Zn5A I10C Zn5B 25.0(7) . . ?
I10B I10C I10A 8.6(14) . . ?
Zn5A I10C I10A 70.1(14) . . ?
Zn5B I10C I10A 95.1(18) . . ?
I10B I10C C111 124(3) . 3_455 ?
Zn5A I10C C111 133(2) . 3_455 ?
Zn5B I10C C111 114(3) . 3_455 ?
I10A I10C C111 131.6(19) . 3_455 ?
I11B I11A I11C 2.8(11) . . ?
I11B I11A Zn6A 40.0(10) . . ?
I11C I11A Zn6A 41.3(9) . . ?
I11A I11B I11C 175.4(18) . . ?
I11A I11B Zn6A 126.3(14) . . ?
I11C I11B Zn6A 55.8(15) . . ?
I11A I11B Zn6B 134.3(13) . . ?
I11C I11B Zn6B 47.8(15) . . ?
Zn6A I11B Zn6B 8.0(4) . . ?
I11B I11C Zn6A 90(2) . . ?
I11B I11C I11A 1.8(7) . . ?
Zn6A I11C I11A 91.3(17) . . ?
I11B I11C Zn6B 110(2) . . ?
Zn6A I11C Zn6B 19.1(7) . . ?
I11A I11C Zn6B 110.4(17) . . ?
I12B I12A I12C 4.8(10) . . ?
I12B I12A Zn6B 93.2(12) . . ?
I12C I12A Zn6B 97.8(9) . . ?
I12B I12A Zn6A 109.3(10) . . ?
I12C I12A Zn6A 113.9(7) . . ?
Zn6B I12A Zn6A 16.1(5) . . ?
I12A I12B I12C 171.9(17) . . ?
I12A I12B Zn6B 68.9(11) . . ?
I12C I12B Zn6B 118.9(14) . . ?
I12A I12B Zn6A 57.8(10) . . ?
I12C I12B Zn6A 130.0(13) . . ?
Zn6B I12B Zn6A 11.1(5) . . ?
I12B I12C I12A 3.3(7) . . ?
I12B I12C Zn6B 43.4(11) . . ?
I12A I12C Zn6B 46.6(7) . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.161



####################################################################### 
# 
# 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_SHELXT_a
_database_code_depnum_ccdc_archive 'CCDC 1492160'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT411_SHELXT_a            
;
PROBLEM: Short Inter H...H Contact  H153   ..  H516    ..       1.79 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the guest and the solvent molecule (cyclohexane) and unavoidable 
due to highly disordered feature of solvent molecules.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C72 H48 N24 I12 Zn6), 2(C20 H24 N2), 1.83(C6 H12)'
_chemical_formula_sum            'C122.98 H117.96 I12 N28 Zn6'
_chemical_formula_weight         3903.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   34.8690(6)
_cell_length_b                   14.91350(10)
_cell_length_c                   31.5649(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.275(2)
_cell_angle_gamma                90
_cell_volume                     16039.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    71317
_cell_measurement_theta_min      3.6260
_cell_measurement_theta_max      75.7350

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             7471
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    19.505
_shelx_estimated_absorpt_T_min   0.085
_shelx_estimated_absorpt_T_max   0.229
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_T_max  0.306
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3040
_diffrn_reflns_number            296791
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.425
_diffrn_reflns_theta_max         76.286
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             33308
_reflns_number_gt                28713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1171P)²+64.0597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11435 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(4)
_chemical_absolute_configuration '3S, 3aR, 8aS'
_refine_ls_number_reflns         33308
_refine_ls_number_parameters     2008
_refine_ls_number_restraints     997
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2054
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67691(13) 0.1421(3) 0.53035(11) 0.0595(9) Uani 0.694(8) 1 d . . P A 1
I11 I 0.63329(7) 0.16092(14) 0.45496(6) 0.0810(7) Uani 0.694(8) 1 d . . P A 1
I12 I 0.74032(8) 0.22612(14) 0.55601(7) 0.0830(7) Uani 0.694(8) 1 d . . P A 1
Zn1A Zn 0.6934(7) 0.1476(9) 0.5481(9) 0.176(10) Uani 0.306(8) 1 d . . P A 2
I13 I 0.6582(9) 0.1946(9) 0.4725(7) 0.347(15) Uani 0.306(8) 1 d . . P A 2
I14 I 0.7575(5) 0.2114(9) 0.5823(9) 0.287(11) Uani 0.306(8) 1 d . . P A 2
Zn2 Zn 0.3759(2) -0.1006(6) 0.6886(2) 0.066(3) Uani 0.52(2) 1 d . . P B 1
I21 I 0.38972(10) -0.2521(3) 0.65560(12) 0.0852(17) Uani 0.52(2) 1 d . . P B 1
I22 I 0.3568(2) -0.0946(5) 0.7604(3) 0.138(3) Uani 0.52(2) 1 d . . P B 1
Zn2A Zn 0.3765(3) -0.1028(7) 0.6904(4) 0.122(6) Uani 0.48(2) 1 d . . P B 2
I23 I 0.3886(2) -0.2473(4) 0.6596(4) 0.250(9) Uani 0.48(2) 1 d . . P B 2
I24 I 0.35710(19) -0.0821(7) 0.76185(17) 0.128(3) Uani 0.48(2) 1 d . . P B 2
Zn3 Zn 0.5738(3) 0.5951(7) 0.8569(4) 0.0561(18) Uani 0.53(2) 1 d . . P C 1
I31 I 0.51276(18) 0.6125(4) 0.88707(19) 0.0748(13) Uani 0.53(2) 1 d . . P C 1
I32 I 0.60962(19) 0.7218(3) 0.8264(3) 0.106(2) Uani 0.53(2) 1 d . . P C 1
Zn3A Zn 0.5823(6) 0.6102(11) 0.8520(6) 0.085(5) Uani 0.47(2) 1 d . . P C 2
I33 I 0.5226(5) 0.6391(11) 0.8839(3) 0.131(4) Uani 0.47(2) 1 d . . P C 2
I34 I 0.6208(5) 0.7194(4) 0.8174(3) 0.128(3) Uani 0.47(2) 1 d . . P C 2
Zn4 Zn 0.0724(2) -0.1180(5) 0.3535(2) 0.0618(17) Uani 0.611(19) 1 d . . P D 1
I41 I 0.01304(15) -0.1244(3) 0.38758(12) 0.0874(14) Uani 0.611(19) 1 d . . P D
1
I42 I 0.10618(10) -0.2469(2) 0.32117(15) 0.0818(13) Uani 0.611(19) 1 d . . P D
1
Zn4A Zn 0.0770(6) -0.1161(10) 0.3545(5) 0.126(8) Uani 0.389(19) 1 d . U P D 2
I43 I 0.0166(4) -0.1339(9) 0.3856(3) 0.168(6) Uani 0.389(19) 1 d . U P D 2
I44 I 0.1110(3) -0.2403(4) 0.3282(3) 0.204(8) Uani 0.389(19) 1 d . U P D 2
Zn5 Zn 0.1818(4) 0.3416(4) 0.0332(3) 0.109(3) Uani 0.435(10) 1 d . . P E 1
I51 I 0.1439(5) 0.3065(5) -0.0416(2) 0.201(6) Uani 0.435(10) 1 d . . P E 1
I52 I 0.2485(3) 0.2688(3) 0.0635(4) 0.160(4) Uani 0.435(10) 1 d . . P E 1
Zn5A Zn 0.2045(2) 0.3444(3) 0.0590(3) 0.102(2) Uani 0.565(10) 1 d . . P E 2
I53 I 0.1768(2) 0.2823(2) -0.0158(3) 0.162(3) Uani 0.565(10) 1 d . . P E 2
I54 I 0.27164(15) 0.3014(3) 0.1036(3) 0.161(3) Uani 0.565(10) 1 d . . P E 2
Zn6 Zn 0.38438(19) 1.1084(4) 0.17756(17) 0.0665(12) Uani 0.646(13) 1 d . . P F
1
I61 I 0.40148(12) 1.2446(2) 0.13666(10) 0.0858(10) Uani 0.646(13) 1 d . . P F 1
I62 I 0.35992(9) 1.1110(3) 0.24785(12) 0.0941(12) Uani 0.646(13) 1 d . . P F 1
Zn6A Zn 0.3816(5) 1.0881(12) 0.1878(7) 0.158(9) Uani 0.354(13) 1 d . . P F 2
I63 I 0.3934(4) 1.2303(6) 0.1519(7) 0.198(7) Uani 0.354(13) 1 d . . P F 2
I64 I 0.3624(4) 1.0786(13) 0.2603(6) 0.228(8) Uani 0.354(13) 1 d . . P F 2
N101 N 0.6435(4) 0.1668(8) 0.5762(4) 0.069(3) Uani 1 1 d . . . . .
C102 C 0.6072(5) 0.1410(13) 0.5661(5) 0.080(4) Uani 1 1 d . . . . .
H102 H 0.598217 0.111050 0.539277 0.095 Uiso 1 1 calc R U . . .
C103 C 0.5812(6) 0.1550(14) 0.5924(5) 0.085(5) Uani 1 1 d . . . . .
H103 H 0.554629 0.135977 0.584096 0.102 Uiso 1 1 calc R U . . .
C104 C 0.5954(4) 0.1988(9) 0.6324(4) 0.060(3) Uani 1 1 d . . . . .
C105 C 0.6330(5) 0.2313(11) 0.6417(5) 0.074(3) Uani 1 1 d . . . . .
H105 H 0.642793 0.264919 0.667218 0.089 Uiso 1 1 calc R U . . .
C106 C 0.6555(5) 0.2133(12) 0.6129(5) 0.077(4) Uani 1 1 d . . . . .
H106 H 0.681676 0.235271 0.618997 0.093 Uiso 1 1 calc R U . . .
N111 N 0.4243(3) -0.0165(8) 0.6894(4) 0.066(3) Uani 1 1 d . . . . .
C112 C 0.4415(4) 0.0250(11) 0.7256(5) 0.071(3) Uani 1 1 d . . . . .
H112 H 0.432116 0.014394 0.751339 0.085 Uiso 1 1 calc R U . . .
C113 C 0.4724(4) 0.0828(10) 0.7271(4) 0.067(3) Uani 1 1 d . . . . .
H113 H 0.484350 0.111658 0.753444 0.080 Uiso 1 1 calc R U . . .
C114 C 0.4858(3) 0.0982(8) 0.6895(4) 0.054(3) Uani 1 1 d . . . . .
C115 C 0.4669(5) 0.0578(13) 0.6514(5) 0.084(5) Uani 1 1 d . . . . .
H115 H 0.474867 0.068904 0.624979 0.101 Uiso 1 1 calc R U . . .
C116 C 0.4360(6) 0.0009(14) 0.6528(6) 0.090(5) Uani 1 1 d . . . . .
H116 H 0.422546 -0.026696 0.626767 0.108 Uiso 1 1 calc R U . . .
N121 N 0.5663(4) 0.4995(7) 0.8091(4) 0.066(3) Uani 1 1 d . . . . .
C122 C 0.5948(7) 0.4753(12) 0.7884(5) 0.089(5) Uani 1 1 d . . . . .
H122 H 0.619340 0.505205 0.795653 0.106 Uiso 1 1 calc R U . . .
C123 C 0.5901(5) 0.4117(11) 0.7582(5) 0.077(4) Uani 1 1 d . . . . .
H123 H 0.610200 0.400920 0.742735 0.092 Uiso 1 1 calc R U . . .
C124 C 0.5560(3) 0.3609(7) 0.7493(3) 0.047(2) Uani 1 1 d . . . . .
C125 C 0.5272(4) 0.3817(8) 0.7705(3) 0.056(3) Uani 1 1 d . . . . .
H125 H 0.503426 0.348503 0.765152 0.067 Uiso 1 1 calc R U . . .
C126 C 0.5329(4) 0.4525(9) 0.8005(4) 0.060(3) Uani 1 1 d . . . . .
H126 H 0.512477 0.467440 0.815016 0.071 Uiso 1 1 calc R U . . .
C131 C 0.5679(3) 0.2127(9) 0.6623(4) 0.053(2) Uani 1 1 d . . . . .
N132 N 0.5390(3) 0.1539(8) 0.6600(3) 0.058(2) Uani 1 1 d . . . . .
C133 C 0.5183(3) 0.1620(9) 0.6899(4) 0.054(2) Uani 1 1 d . . . . .
N134 N 0.5229(3) 0.2276(6) 0.7202(3) 0.0469(18) Uani 1 1 d . . . . .
C135 C 0.5515(3) 0.2845(8) 0.7180(3) 0.047(2) Uani 1 1 d . . . . .
N136 N 0.5752(3) 0.2793(7) 0.6912(3) 0.051(2) Uani 1 1 d . . . . .
N141 N 0.3340(3) -0.0360(8) 0.6436(4) 0.071(3) Uani 1 1 d . . . . .
C142 C 0.3278(5) 0.0496(10) 0.6482(5) 0.076(4) Uani 1 1 d . . . . .
H142 H 0.344068 0.080306 0.671767 0.091 Uiso 1 1 calc R U . . .
C143 C 0.2992(4) 0.0976(8) 0.6210(4) 0.063(3) Uani 1 1 d . . . . .
H143 H 0.294824 0.159035 0.626448 0.075 Uiso 1 1 calc R U . . .
C144 C 0.2767(3) 0.0542(8) 0.5853(4) 0.056(3) Uani 1 1 d . . . . .
C145 C 0.2837(4) -0.0371(9) 0.5797(6) 0.079(5) Uani 1 1 d . . . . .
H145 H 0.268592 -0.069592 0.555976 0.095 Uiso 1 1 calc R U . . .
C146 C 0.3127(4) -0.0782(10) 0.6090(7) 0.095(6) Uani 1 1 d . . . . .
H146 H 0.318058 -0.139676 0.604793 0.114 Uiso 1 1 calc R U . . .
N151 N 0.1165(4) -0.0491(8) 0.3984(4) 0.079(4) Uani 1 1 d . . . . .
C152 C 0.1115(8) 0.0359(12) 0.4058(8) 0.134(11) Uani 1 1 d . . . . .
H152 H 0.089518 0.065869 0.388671 0.161 Uiso 1 1 calc R U . . .
C153 C 0.1363(8) 0.0835(13) 0.4370(8) 0.135(11) Uani 1 1 d . . . . .
H153 H 0.132525 0.146188 0.439597 0.162 Uiso 1 1 calc R U . . .
C154 C 0.1659(4) 0.0425(9) 0.4640(4) 0.064(3) Uani 1 1 d . . . . .
C155 C 0.1708(7) -0.0454(10) 0.4581(5) 0.106(8) Uani 1 1 d . . . . .
H155 H 0.190724 -0.077303 0.477467 0.127 Uiso 1 1 calc R U . . .
C156 C 0.1468(7) -0.0900(10) 0.4241(5) 0.101(7) Uani 1 1 d . . . . .
H156 H 0.152117 -0.151027 0.418780 0.121 Uiso 1 1 calc R U . . .
N161 N 0.1893(4) 0.5051(8) 0.5357(4) 0.069(3) Uani 1 1 d . . . . .
C162 C 0.2192(7) 0.4691(12) 0.5591(8) 0.101(6) Uani 1 1 d . . . . .
H162 H 0.237356 0.507977 0.576883 0.121 Uiso 1 1 calc R U . . .
C163 C 0.2282(6) 0.3769(11) 0.5616(8) 0.101(7) Uani 1 1 d . . . . .
H163 H 0.251155 0.354506 0.580420 0.122 Uiso 1 1 calc R U . . .
C164 C 0.2027(4) 0.3225(8) 0.5360(4) 0.056(3) Uani 1 1 d . . . . .
C165 C 0.1699(7) 0.3585(12) 0.5108(7) 0.109(8) Uani 1 1 d . . . . .
H165 H 0.151774 0.320880 0.492117 0.131 Uiso 1 1 calc R U . . .
C166 C 0.1625(7) 0.4504(12) 0.5122(8) 0.106(7) Uani 1 1 d . . . . .
H166 H 0.138457 0.474239 0.496328 0.127 Uiso 1 1 calc R U . . .
C171 C 0.2445(3) 0.1001(7) 0.5551(4) 0.050(2) Uani 1 1 d . . . . .
N172 N 0.2219(3) 0.0506(6) 0.5243(3) 0.053(2) Uani 1 1 d . . . . .
C173 C 0.1925(4) 0.0936(7) 0.4990(4) 0.054(2) Uani 1 1 d . . . . .
N174 N 0.1849(3) 0.1807(6) 0.5029(3) 0.055(2) Uani 1 1 d . . . . .
C175 C 0.2092(3) 0.2245(7) 0.5332(4) 0.050(2) Uani 1 1 d . . . . .
N176 N 0.2398(3) 0.1887(6) 0.5612(3) 0.051(2) Uani 1 1 d . . . . .
N201 N 0.0626(4) -0.0190(7) 0.3059(3) 0.066(3) Uani 1 1 d . . . . .
C202 C 0.0899(5) -0.0048(10) 0.2833(5) 0.078(4) Uani 1 1 d . . . . .
H202 H 0.111899 -0.043894 0.287452 0.094 Uiso 1 1 calc R U . . .
C203 C 0.0877(6) 0.0645(11) 0.2538(5) 0.082(5) Uani 1 1 d . . . . .
H203 H 0.107862 0.073128 0.238232 0.098 Uiso 1 1 calc R U . . .
C204 C 0.0555(4) 0.1211(8) 0.2474(3) 0.057(3) Uani 1 1 d . . . . .
C205 C 0.0264(4) 0.1052(9) 0.2713(4) 0.061(3) Uani 1 1 d . . . . .
H205 H 0.003737 0.142178 0.267793 0.073 Uiso 1 1 calc R U . . .
C206 C 0.0317(4) 0.0345(9) 0.2997(4) 0.060(3) Uani 1 1 d . . . . .
H206 H 0.012049 0.023418 0.315811 0.073 Uiso 1 1 calc R U . . .
C213 C 0.0908(6) 0.3350(11) 0.0979(6) 0.086(5) Uani 1 1 d . . . . .
H213 H 0.064924 0.357196 0.087669 0.104 Uiso 1 1 calc R U . . .
C212 C 0.1210(11) 0.3516(14) 0.0751(8) 0.136(12) Uani 1 1 d . . . . .
H212 H 0.115131 0.389271 0.050294 0.164 Uiso 1 1 calc R U . . .
N211 N 0.1562(7) 0.3186(10) 0.0861(8) 0.125(8) Uani 1 1 d . . . . .
C214 C 0.1005(5) 0.2849(9) 0.1359(5) 0.071(4) Uani 1 1 d . . . . .
C215 C 0.1387(6) 0.2489(13) 0.1475(7) 0.094(5) Uani 1 1 d . . . . .
H215 H 0.146432 0.212629 0.172586 0.113 Uiso 1 1 calc R U . . .
N221 N -0.0682(4) 0.5175(9) 0.1859(5) 0.082(4) Uani 1 1 d . . . . .
C216 C 0.1638(7) 0.2676(10) 0.1218(9) 0.110(8) Uani 1 1 d . . . . .
H216 H 0.189304 0.242268 0.129641 0.133 Uiso 1 1 calc R U . . .
C222 C -0.0434(8) 0.5231(16) 0.1599(8) 0.123(9) Uani 1 1 d . . . . .
H222 H -0.045466 0.571544 0.140026 0.148 Uiso 1 1 calc R U . . .
C223 C -0.0158(8) 0.4628(17) 0.1611(8) 0.127(9) Uani 1 1 d . . . . .
H223 H 0.001229 0.468949 0.141483 0.152 Uiso 1 1 calc R U . . .
C224 C -0.0101(4) 0.3908(9) 0.1893(4) 0.063(3) Uani 1 1 d . . . . .
C225 C -0.0329(4) 0.3897(10) 0.2186(5) 0.072(4) Uani 1 1 d . . . . .
H225 H -0.028664 0.346368 0.241129 0.086 Uiso 1 1 calc R U . . .
C226 C -0.0637(5) 0.4544(11) 0.2155(5) 0.074(4) Uani 1 1 d . . . . .
H226 H -0.080963 0.451607 0.235003 0.089 Uiso 1 1 calc R U . . .
C231 C 0.0523(3) 0.1989(7) 0.2177(3) 0.051(2) Uani 1 1 d . . . . .
N232 N 0.0773(3) 0.2038(6) 0.1917(3) 0.051(2) Uani 1 1 d . . . . .
C233 C 0.0728(4) 0.2729(8) 0.1646(4) 0.056(3) Uani 1 1 d . . . . .
N234 N 0.0440(3) 0.3336(7) 0.1614(3) 0.062(3) Uani 1 1 d . . . . .
C235 C 0.0209(4) 0.3222(8) 0.1893(4) 0.055(3) Uani 1 1 d . . . . .
N236 N 0.0236(3) 0.2577(7) 0.2187(3) 0.055(2) Uani 1 1 d . . . . .
N241 N 0.1999(7) 0.4813(8) 0.0489(7) 0.116(8) Uani 1 1 d . . . . .
C242 C 0.1764(11) 0.5284(12) 0.0178(8) 0.142(12) Uani 1 1 d . . . . .
H242 H 0.156383 0.499267 -0.002721 0.171 Uiso 1 1 calc R U . . .
C243 C 0.1816(9) 0.6209(11) 0.0159(6) 0.115(9) Uani 1 1 d . . . . .
H243 H 0.165320 0.652401 -0.007301 0.138 Uiso 1 1 calc R U . . .
C244 C 0.2066(5) 0.6666(8) 0.0430(5) 0.065(3) Uani 1 1 d . . . . .
C245 C 0.2285(7) 0.6177(15) 0.0746(10) 0.131(10) Uani 1 1 d . . . . .
H245 H 0.247105 0.647079 0.096632 0.157 Uiso 1 1 calc R U . . .
C246 C 0.2247(7) 0.5265(14) 0.0762(13) 0.144(13) Uani 1 1 d . . . . .
H246 H 0.241636 0.494874 0.098840 0.173 Uiso 1 1 calc R U . . .
N251 N 0.3410(4) 1.0317(8) 0.1374(5) 0.088(5) Uani 1 1 d . . . . .
C252 C 0.3172(5) 1.0744(11) 0.1050(6) 0.089(6) Uani 1 1 d . . . . .
H252 H 0.322112 1.135064 0.098612 0.107 Uiso 1 1 calc R U . . .
C253 C 0.2853(5) 1.0292(11) 0.0806(7) 0.094(6) Uani 1 1 d . . . . .
H253 H 0.267420 1.061033 0.058902 0.112 Uiso 1 1 calc R U . . .
C254 C 0.2786(4) 0.9400(9) 0.0869(4) 0.063(3) Uani 1 1 d . . . . .
C255 C 0.3058(5) 0.8967(10) 0.1195(5) 0.080(4) Uani 1 1 d . . . . .
H255 H 0.303905 0.834218 0.124466 0.096 Uiso 1 1 calc R U . . .
C256 C 0.3352(6) 0.9466(11) 0.1441(6) 0.096(6) Uani 1 1 d . . . . .
H256 H 0.352433 0.917760 0.167465 0.115 Uiso 1 1 calc R U . . .
N261 N 0.1177(4) 1.0358(7) -0.0969(3) 0.071(3) Uani 1 1 d . . . . .
C262 C 0.1076(5) 0.9562(12) -0.0829(7) 0.103(7) Uani 1 1 d . . . . .
H262 H 0.082729 0.931470 -0.095628 0.123 Uiso 1 1 calc R U . . .
C263 C 0.1321(5) 0.9096(11) -0.0508(5) 0.088(5) Uani 1 1 d . . . . .
H263 H 0.124078 0.853154 -0.041788 0.106 Uiso 1 1 calc R U . . .
C264 C 0.1678(4) 0.9430(7) -0.0319(4) 0.051(2) Uani 1 1 d . . . . .
C265 C 0.1780(5) 1.0274(9) -0.0460(4) 0.074(4) Uani 1 1 d . . . . .
H265 H 0.202327 1.054838 -0.033148 0.088 Uiso 1 1 calc R U . . .
C266 C 0.1519(5) 1.0693(9) -0.0789(4) 0.077(4) Uani 1 1 d . . . . .
H266 H 0.159066 1.125528 -0.089023 0.092 Uiso 1 1 calc R U . . .
C271 C 0.2130(4) 0.7654(7) 0.0390(4) 0.053(2) Uani 1 1 d . . . . .
N272 N 0.2411(3) 0.8046(7) 0.0653(3) 0.060(2) Uani 1 1 d . . . . .
C273 C 0.2462(4) 0.8908(7) 0.0576(4) 0.055(3) Uani 1 1 d . . . . .
N274 N 0.2242(3) 0.9379(6) 0.0262(3) 0.051(2) Uani 1 1 d . . . . .
C275 C 0.1939(4) 0.8927(7) 0.0023(4) 0.050(2) Uani 1 1 d . . . . .
N276 N 0.1863(3) 0.8060(6) 0.0069(3) 0.056(2) Uani 1 1 d . . . . .
C301 C 0.3913(13) 0.6066(17) 0.9714(10) 0.136(12) Uani 0.75 1 d D U P . .
H301 H 0.395229 0.645115 0.995915 0.163 Uiso 0.75 1 calc R U P . .
C302 C 0.4260(12) 0.574(2) 0.9552(14) 0.166(14) Uani 0.75 1 d D U P . .
H302 H 0.451822 0.597120 0.965216 0.200 Uiso 0.75 1 calc R U P . .
C303 C 0.4168(11) 0.506(2) 0.9237(13) 0.148(12) Uani 0.75 1 d D U P . .
H303 H 0.437348 0.477045 0.913755 0.177 Uiso 0.75 1 calc R U P . .
C304 C 0.3767(12) 0.481(3) 0.9063(11) 0.154(12) Uani 0.75 1 d D U P . .
C305 C 0.3461(11) 0.520(3) 0.9208(11) 0.148(13) Uani 0.75 1 d D U P . .
H305 H 0.320014 0.501602 0.908672 0.178 Uiso 0.75 1 calc R U P . .
C306 C 0.3521(13) 0.581(2) 0.9507(13) 0.137(12) Uani 0.75 1 d D U P . .
H306 H 0.330386 0.608954 0.958949 0.165 Uiso 0.75 1 calc R U P . .
C307 C 0.3670(11) 0.422(2) 0.8671(9) 0.158(12) Uani 0.75 1 d D U P . .
C308 C 0.3234(12) 0.410(3) 0.8561(14) 0.187(16) Uani 0.75 1 d D U P . .
H30A H 0.313152 0.402440 0.882868 0.224 Uiso 0.75 1 calc R U P . .
H30B H 0.310473 0.462123 0.839904 0.224 Uiso 0.75 1 calc R U P . .
N309 N 0.3160(11) 0.330(3) 0.8299(13) 0.193(15) Uani 0.75 1 d D U P . .
C310 C 0.3468(12) 0.274(3) 0.8428(14) 0.199(16) Uani 0.75 1 d D U P . .
H310 H 0.338174 0.217988 0.855609 0.238 Uiso 0.75 1 calc R U P . .
C311 C 0.3788(10) 0.323(2) 0.8765(10) 0.160(12) Uani 0.75 1 d D U P . .
C312 C 0.4155(11) 0.294(3) 0.8615(12) 0.161(13) Uani 0.75 1 d D U P . .
C313 C 0.4083(13) 0.251(4) 0.8244(16) 0.187(15) Uani 0.75 1 d D U P . .
C314 C 0.4411(13) 0.217(4) 0.8080(15) 0.197(17) Uani 0.75 1 d D U P . .
H314 H 0.437300 0.189259 0.780360 0.236 Uiso 0.75 1 calc R U P . .
C315 C 0.4762(14) 0.226(4) 0.8324(14) 0.185(16) Uani 0.75 1 d D U P . .
H315 H 0.496463 0.188942 0.826187 0.222 Uiso 0.75 1 calc R U P . .
C316 C 0.4856(12) 0.282(3) 0.8649(12) 0.151(13) Uani 0.75 1 d D U P . .
H316 H 0.512366 0.298063 0.875384 0.181 Uiso 0.75 1 calc R U P . .
C317 C 0.4562(12) 0.320(3) 0.8845(11) 0.167(14) Uani 0.75 1 d D U P . .
H317 H 0.461691 0.357879 0.909373 0.200 Uiso 0.75 1 calc R U P . .
N318 N 0.3695(13) 0.253(3) 0.8127(14) 0.224(17) Uani 0.75 1 d D U P . .
C319 C 0.3787(13) 0.289(3) 0.9205(10) 0.163(18) Uani 0.75 1 d D U P . .
H31A H 0.354130 0.306026 0.928589 0.245 Uiso 0.75 1 calc R U P . .
H31B H 0.400922 0.314722 0.941179 0.245 Uiso 0.75 1 calc R U P . .
H31C H 0.381063 0.223358 0.920780 0.245 Uiso 0.75 1 calc R U P . .
C320 C 0.3767(15) 0.462(3) 0.8261(11) 0.18(2) Uani 0.75 1 d D U P . .
H32A H 0.360540 0.432724 0.800544 0.268 Uiso 0.75 1 calc R U P . .
H32B H 0.404544 0.451419 0.826254 0.268 Uiso 0.75 1 calc R U P . .
H32C H 0.371423 0.526235 0.825020 0.268 Uiso 0.75 1 calc R U P . .
C321 C 0.2763(13) 0.289(4) 0.8175(16) 0.23(3) Uani 0.75 1 d D U P . .
H32D H 0.256713 0.336681 0.808814 0.338 Uiso 0.75 1 calc R U P . .
H32E H 0.275529 0.248038 0.793136 0.338 Uiso 0.75 1 calc R U P . .
H32F H 0.270486 0.256362 0.842205 0.338 Uiso 0.75 1 calc R U P . .
C322 C 0.345(2) 0.175(5) 0.794(3) 0.37(5) Uani 0.75 1 d D U P . .
H32G H 0.317500 0.192130 0.787765 0.555 Uiso 0.75 1 calc R U P . .
H32H H 0.352700 0.156783 0.766913 0.555 Uiso 0.75 1 calc R U P . .
H32I H 0.349628 0.125270 0.814543 0.555 Uiso 0.75 1 calc R U P . .
C401 C 0.3852(18) 0.395(3) 0.4614(18) 0.22(2) Uani 0.75 1 d D U P . .
H401 H 0.385030 0.347833 0.481370 0.269 Uiso 0.75 1 calc R U P . .
C402 C 0.4228(16) 0.442(4) 0.458(2) 0.26(2) Uani 0.75 1 d D U P . .
H402 H 0.447785 0.422178 0.473570 0.308 Uiso 0.75 1 calc R U P . .
C403 C 0.4178(12) 0.518(3) 0.4305(17) 0.202(17) Uani 0.75 1 d D U P . .
H403 H 0.440400 0.547937 0.425278 0.242 Uiso 0.75 1 calc R U P . .
C404 C 0.3792(10) 0.5507(19) 0.4100(12) 0.152(12) Uani 0.75 1 d D U P . .
C405 C 0.3474(11) 0.498(2) 0.4095(15) 0.191(16) Uani 0.75 1 d D U P . .
H405 H 0.322910 0.513764 0.391475 0.229 Uiso 0.75 1 calc R U P . .
C406 C 0.3495(15) 0.425(3) 0.4330(17) 0.205(19) Uani 0.75 1 d D U P . .
H406 H 0.326395 0.390705 0.431319 0.245 Uiso 0.75 1 calc R U P . .
C407 C 0.3758(9) 0.642(2) 0.3891(9) 0.154(12) Uani 0.75 1 d D U P . .
C408 C 0.3347(13) 0.674(4) 0.3791(14) 0.220(19) Uani 0.75 1 d D U P . .
H40A H 0.317442 0.624885 0.384849 0.264 Uiso 0.75 1 calc R U P . .
H40B H 0.332208 0.724046 0.398989 0.264 Uiso 0.75 1 calc R U P . .
N409 N 0.3216(11) 0.703(3) 0.3364(13) 0.216(17) Uani 0.75 1 d D U P . .
C410 C 0.3529(11) 0.708(3) 0.3174(11) 0.163(13) Uani 0.75 1 d D U P . .
H410 H 0.345736 0.690479 0.286138 0.196 Uiso 0.75 1 calc R U P . .
C411 C 0.3851(10) 0.646(2) 0.3434(9) 0.144(11) Uani 0.75 1 d D U P . .
C412 C 0.4205(10) 0.703(2) 0.3410(10) 0.138(11) Uani 0.75 1 d D U P . .
C413 C 0.4117(13) 0.786(3) 0.3278(12) 0.153(13) Uani 0.75 1 d D U P . .
C414 C 0.4432(15) 0.848(3) 0.3256(13) 0.187(17) Uani 0.75 1 d D U P . .
H414 H 0.438150 0.908132 0.316870 0.224 Uiso 0.75 1 calc R U P . .
C415 C 0.4789(14) 0.816(3) 0.3360(13) 0.182(18) Uani 0.75 1 d D U P . .
H415 H 0.499343 0.858201 0.335879 0.218 Uiso 0.75 1 calc R U P . .
C416 C 0.4900(12) 0.734(4) 0.3465(15) 0.176(17) Uani 0.75 1 d D U P . .
H416 H 0.516691 0.717124 0.349186 0.212 Uiso 0.75 1 calc R U P . .
C417 C 0.4623(11) 0.669(3) 0.3540(11) 0.158(14) Uani 0.75 1 d D U P . .
H417 H 0.469157 0.611019 0.365798 0.190 Uiso 0.75 1 calc R U P . .
N418 N 0.3731(13) 0.790(3) 0.3229(12) 0.184(14) Uani 0.75 1 d D U P . .
C419 C 0.3840(10) 0.558(2) 0.3212(11) 0.141(15) Uani 0.75 1 d D U P . .
H41A H 0.362629 0.521116 0.327691 0.212 Uiso 0.75 1 calc R U P . .
H41B H 0.409057 0.526405 0.331338 0.212 Uiso 0.75 1 calc R U P . .
H41C H 0.379760 0.567003 0.289780 0.212 Uiso 0.75 1 calc R U P . .
C420 C 0.3961(12) 0.708(3) 0.4231(11) 0.155(16) Uani 0.75 1 d D U P . .
H42A H 0.423910 0.692466 0.432057 0.233 Uiso 0.75 1 calc R U P . .
H42B H 0.393554 0.768811 0.410938 0.233 Uiso 0.75 1 calc R U P . .
H42C H 0.383832 0.705782 0.448323 0.233 Uiso 0.75 1 calc R U P . .
C421 C 0.2883(18) 0.763(6) 0.315(2) 0.31(4) Uani 0.75 1 d D U P . .
H42D H 0.266576 0.756510 0.330227 0.459 Uiso 0.75 1 calc R U P . .
H42E H 0.297155 0.825239 0.316756 0.459 Uiso 0.75 1 calc R U P . .
H42F H 0.279407 0.745226 0.284761 0.459 Uiso 0.75 1 calc R U P . .
C422 C 0.3484(16) 0.835(4) 0.2840(19) 0.24(3) Uani 0.75 1 d D U P . .
H42G H 0.320705 0.831449 0.285691 0.353 Uiso 0.75 1 calc R U P . .
H42H H 0.356220 0.897726 0.283064 0.353 Uiso 0.75 1 calc R U P . .
H42I H 0.352107 0.804217 0.257626 0.353 Uiso 0.75 1 calc R U P . .
C501 C 0.4984(13) 0.223(2) 0.5091(8) 0.089(9) Uani 0.5 1 d D U P G -1
H501 H 0.497589 0.286760 0.512288 0.106 Uiso 0.5 1 calc R U P G -1
C502 C 0.5224(17) 0.182(2) 0.4805(12) 0.080(10) Uani 0.5 1 d D U P G -1
H502 H 0.539157 0.215604 0.466499 0.096 Uiso 0.5 1 calc R U P G -1
C503 C 0.5183(16) 0.088(2) 0.4759(17) 0.084(12) Uani 0.5 1 d D U P G -1
H503 H 0.535736 0.055757 0.462236 0.101 Uiso 0.5 1 calc R U P G -1
C504 C 0.4877(12) 0.040(2) 0.4919(11) 0.102(11) Uani 0.5 1 d D U P G -1
C505 C 0.4700(19) 0.082(3) 0.521(2) 0.109(18) Uani 0.5 1 d D U P G -1
H505 H 0.452560 0.048642 0.534737 0.131 Uiso 0.5 1 calc R U P G -1
C506 C 0.4762(18) 0.166(3) 0.5320(15) 0.120(18) Uani 0.5 1 d D U P G -1
H506 H 0.466053 0.189460 0.555272 0.144 Uiso 0.5 1 calc R U P G -1
C507 C 0.4827(9) -0.059(2) 0.4833(8) 0.089(8) Uani 0.5 1 d D U P G -1
C508 C 0.4447(11) -0.087(3) 0.4941(11) 0.125(14) Uani 0.5 1 d D U P G -1
H50A H 0.426271 -0.035280 0.489963 0.150 Uiso 0.5 1 calc R U P G -1
H50B H 0.432707 -0.135853 0.474707 0.150 Uiso 0.5 1 calc R U P G -1
N509 N 0.4523(10) -0.116(3) 0.5385(10) 0.125(11) Uani 0.5 1 d D U P G -1
C510 C 0.4861(11) -0.165(3) 0.5435(11) 0.119(12) Uani 0.5 1 d D U P G -1
H510 H 0.499821 -0.167582 0.574719 0.143 Uiso 0.5 1 calc R U P G -1
C511 C 0.5126(10) -0.119(2) 0.5158(10) 0.105(10) Uani 0.5 1 d D U P G -1
C512 C 0.5263(15) -0.199(3) 0.4926(17) 0.154(16) Uani 0.5 1 d D U P G -1
C513 C 0.509(2) -0.276(2) 0.500(3) 0.164(19) Uani 0.5 1 d D U P G -1
C514 C 0.517(2) -0.352(4) 0.474(3) 0.20(2) Uani 0.5 1 d D U P G -1
H514 H 0.502519 -0.406689 0.474580 0.242 Uiso 0.5 1 calc R U P G -1
C515 C 0.542(2) -0.346(4) 0.449(3) 0.18(2) Uani 0.5 1 d D U P G -1
H515 H 0.543584 -0.394300 0.429871 0.217 Uiso 0.5 1 calc R U P G -1
C516 C 0.566(2) -0.278(4) 0.449(3) 0.19(2) Uani 0.5 1 d D U P G -1
H516 H 0.590692 -0.285628 0.440897 0.230 Uiso 0.5 1 calc R U P G -1
C517 C 0.554(2) -0.193(3) 0.462(2) 0.167(19) Uani 0.5 1 d D U P G -1
H517 H 0.562912 -0.137412 0.451891 0.201 Uiso 0.5 1 calc R U P G -1
N518 N 0.4851(13) -0.251(2) 0.5248(13) 0.151(16) Uani 0.5 1 d D U P G -1
C519 C 0.5461(12) -0.074(3) 0.5456(13) 0.123(16) Uani 0.5 1 d D U P G -1
H51A H 0.536402 -0.023459 0.559875 0.184 Uiso 0.5 1 calc R U P G -1
H51B H 0.558877 -0.117552 0.567520 0.184 Uiso 0.5 1 calc R U P G -1
H51C H 0.565044 -0.053184 0.528953 0.184 Uiso 0.5 1 calc R U P G -1
C520 C 0.4776(14) -0.083(3) 0.4356(9) 0.107(13) Uani 0.5 1 d D U P G -1
H52A H 0.501436 -0.066842 0.425561 0.161 Uiso 0.5 1 calc R U P G -1
H52B H 0.472685 -0.147239 0.431634 0.161 Uiso 0.5 1 calc R U P G -1
H52C H 0.455242 -0.049371 0.418716 0.161 Uiso 0.5 1 calc R U P G -1
C521 C 0.4214(16) -0.150(5) 0.5609(19) 0.18(3) Uani 0.5 1 d D U P G -1
H52D H 0.398768 -0.109199 0.554981 0.269 Uiso 0.5 1 calc R U P G -1
H52E H 0.413116 -0.209871 0.550091 0.269 Uiso 0.5 1 calc R U P G -1
H52F H 0.432032 -0.152447 0.592182 0.269 Uiso 0.5 1 calc R U P G -1
C522 C 0.480(3) -0.299(5) 0.565(2) 0.26(5) Uani 0.5 1 d D U P G -1
H52G H 0.460334 -0.267182 0.577717 0.397 Uiso 0.5 1 calc R U P G -1
H52H H 0.471144 -0.360289 0.557913 0.397 Uiso 0.5 1 calc R U P G -1
H52I H 0.505038 -0.299849 0.586282 0.397 Uiso 0.5 1 calc R U P G -1
C801 C 0.8010(18) 0.058(6) 0.670(2) 0.23(3) Uani 0.5 1 d D U P . .
H80A H 0.789491 0.079020 0.640509 0.273 Uiso 0.5 1 calc R U P . .
H80B H 0.825542 0.025100 0.669624 0.273 Uiso 0.5 1 calc R U P . .
C802 C 0.810(2) 0.138(5) 0.701(3) 0.26(3) Uani 0.5 1 d D U P . .
H80C H 0.801777 0.194258 0.684763 0.307 Uiso 0.5 1 calc R U P . .
H80D H 0.838499 0.141774 0.712907 0.307 Uiso 0.5 1 calc R U P . .
C803 C 0.7886(14) 0.133(5) 0.740(2) 0.19(2) Uani 0.5 1 d D U P . .
H80E H 0.795328 0.076868 0.756105 0.229 Uiso 0.5 1 calc R U P . .
H80F H 0.795862 0.184679 0.759473 0.229 Uiso 0.5 1 calc R U P . .
C804 C 0.7445(13) 0.136(5) 0.718(3) 0.21(2) Uani 0.5 1 d D U P . .
H80G H 0.738086 0.193430 0.702356 0.251 Uiso 0.5 1 calc R U P . .
H80H H 0.728495 0.130668 0.740112 0.251 Uiso 0.5 1 calc R U P . .
C805 C 0.7355(14) 0.057(6) 0.685(3) 0.22(3) Uani 0.5 1 d D U P . .
H80I H 0.714081 0.019710 0.692570 0.268 Uiso 0.5 1 calc R U P . .
H80J H 0.726259 0.080428 0.655712 0.268 Uiso 0.5 1 calc R U P . .
C806 C 0.772(2) -0.003(4) 0.687(3) 0.27(3) Uani 0.5 1 d D U P . .
H80K H 0.783113 -0.024172 0.716501 0.320 Uiso 0.5 1 calc R U P . .
H80L H 0.765335 -0.056169 0.667502 0.320 Uiso 0.5 1 calc R U P . .
C811 C 0.725(3) 0.266(6) 0.761(4) 0.25(4) Uani 0.33 1 d D U P . .
H81A H 0.697524 0.245977 0.753088 0.301 Uiso 0.33 1 calc R U P . .
H81B H 0.741509 0.214948 0.774240 0.301 Uiso 0.33 1 calc R U P . .
C812 C 0.729(3) 0.345(9) 0.793(3) 0.25(4) Uani 0.33 1 d D U P . .
H81C H 0.756876 0.364943 0.800509 0.305 Uiso 0.33 1 calc R U P . .
H81D H 0.721341 0.325342 0.819842 0.305 Uiso 0.33 1 calc R U P . .
C813 C 0.703(3) 0.422(8) 0.771(3) 0.24(4) Uani 0.33 1 d D U P . .
H81E H 0.675178 0.400136 0.763104 0.285 Uiso 0.33 1 calc R U P . .
H81F H 0.703522 0.471324 0.792372 0.285 Uiso 0.33 1 calc R U P . .
C814 C 0.716(3) 0.456(6) 0.731(4) 0.25(4) Uani 0.33 1 d D U P . .
H81G H 0.698782 0.504981 0.717417 0.300 Uiso 0.33 1 calc R U P . .
H81H H 0.743240 0.478780 0.739269 0.300 Uiso 0.33 1 calc R U P . .
C815 C 0.7142(19) 0.378(8) 0.699(2) 0.23(3) Uani 0.33 1 d D U P . .
H81I H 0.724201 0.398289 0.673518 0.277 Uiso 0.33 1 calc R U P . .
H81J H 0.686598 0.358995 0.688812 0.277 Uiso 0.33 1 calc R U P . .
C816 C 0.739(2) 0.297(7) 0.720(3) 0.24(4) Uani 0.33 1 d D U P . .
H81K H 0.735984 0.247311 0.698843 0.289 Uiso 0.33 1 calc R U P . .
H81L H 0.766781 0.314387 0.727705 0.289 Uiso 0.33 1 calc R U P . .
C821 C 0.545(2) 0.174(6) 0.995(3) 0.30(4) Uani 0.5 1 d D U P H -1
H82A H 0.548510 0.119997 0.978351 0.366 Uiso 0.5 1 calc R U P H -1
H82B H 0.569541 0.186498 1.016258 0.366 Uiso 0.5 1 calc R U P H -1
C822 C 0.533(2) 0.255(7) 0.965(2) 0.31(4) Uani 0.5 1 d D U P H -1
H82C H 0.553804 0.265856 0.948875 0.368 Uiso 0.5 1 calc R U P H -1
H82D H 0.508699 0.238948 0.943283 0.368 Uiso 0.5 1 calc R U P H -1
C823 C 0.525(2) 0.343(5) 0.987(3) 0.26(3) Uani 0.5 1 d D U P H -1
H82E H 0.549960 0.366845 1.004333 0.317 Uiso 0.5 1 calc R U P H -1
H82F H 0.513763 0.388084 0.964949 0.317 Uiso 0.5 1 calc R U P H -1
C824 C 0.496(3) 0.326(6) 1.017(3) 0.29(3) Uani 0.5 1 d D U P H -1
H82G H 0.474635 0.370357 1.011405 0.345 Uiso 0.5 1 calc R U P H -1
H82H H 0.509930 0.330410 1.047816 0.345 Uiso 0.5 1 calc R U P H -1
C825 C 0.480(2) 0.230(6) 1.006(3) 0.27(3) Uani 0.5 1 d D U P H -1
H82I H 0.458385 0.219658 1.021454 0.329 Uiso 0.5 1 calc R U P H -1
H82J H 0.469342 0.225739 0.974843 0.329 Uiso 0.5 1 calc R U P H -1
C826 C 0.511(3) 0.157(5) 1.020(2) 0.30(4) Uani 0.5 1 d D U P H -1
H82K H 0.522035 0.158994 1.051564 0.356 Uiso 0.5 1 calc R U P H -1
H82L H 0.499782 0.096856 1.012418 0.356 Uiso 0.5 1 calc R U P H -1
C851 C 0.0345(19) 0.360(4) -0.0439(18) 0.22(2) Uani 0.5 1 d D U P I -1
H85A H 0.012598 0.375864 -0.068291 0.270 Uiso 0.5 1 calc R U P I -1
H85B H 0.044159 0.300049 -0.050251 0.270 Uiso 0.5 1 calc R U P I -1
C852 C 0.018(2) 0.353(4) -0.003(2) 0.24(3) Uani 0.5 1 d D U P I -1
H85C H 0.039748 0.332780 0.021043 0.292 Uiso 0.5 1 calc R U P I -1
H85D H -0.002424 0.306982 -0.007357 0.292 Uiso 0.5 1 calc R U P I -1
C853 C 0.0016(14) 0.441(5) 0.0104(10) 0.21(2) Uani 0.5 1 d D U P I -1
H85E H 0.012709 0.454943 0.041295 0.254 Uiso 0.5 1 calc R U P I -1
H85F H -0.027357 0.437708 0.006082 0.254 Uiso 0.5 1 calc R U P I -1
C854 C 0.0137(15) 0.514(4) -0.0195(14) 0.18(2) Uani 0.5 1 d D U P I -1
H85G H -0.001388 0.504714 -0.049478 0.218 Uiso 0.5 1 calc R U P I -1
H85H H 0.006966 0.573804 -0.009776 0.218 Uiso 0.5 1 calc R U P I -1
C855 C 0.0573(15) 0.511(3) -0.0193(10) 0.170(19) Uani 0.5 1 d D U P I -1
H85I H 0.064694 0.565375 -0.033524 0.203 Uiso 0.5 1 calc R U P I -1
H85J H 0.072415 0.510424 0.011074 0.203 Uiso 0.5 1 calc R U P I -1
C856 C 0.0679(15) 0.428(4) -0.0426(15) 0.21(2) Uani 0.5 1 d D U P I -1
H85K H 0.093176 0.403103 -0.026930 0.249 Uiso 0.5 1 calc R U P I -1
H85L H 0.070312 0.444158 -0.072416 0.249 Uiso 0.5 1 calc R U P I -1


_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
Zn1 N101 2.075(12) . ?
Zn1 N161 2.087(13) 3_545 ?
Zn1 I12 2.521(5) . ?
Zn1 I11 2.553(4) . ?
Zn1A N101 2.135(18) . ?
Zn1A N161 2.160(18) 3_545 ?
Zn1A I14 2.46(3) . ?
Zn1A I13 2.54(3) . ?
Zn2 N141 2.048(13) . ?
Zn2 N111 2.098(13) . ?
Zn2 I22 2.497(10) . ?
Zn2 I21 2.576(10) . ?
Zn2A N141 2.106(14) . ?
Zn2A N111 2.112(15) . ?
Zn2A I23 2.436(15) . ?
Zn2A I24 2.508(15) . ?
Zn3 N121 2.052(17) . ?
Zn3 N261 2.073(14) 3_546 ?
Zn3 I31 2.524(15) . ?
Zn3 I32 2.562(12) . ?
Zn3A N261 2.123(18) 3_546 ?
Zn3A N121 2.13(2) . ?
Zn3A I34 2.504(16) . ?
Zn3A I33 2.53(2) . ?
Zn4 N201 2.081(12) . ?
Zn4 N151 2.122(13) . ?
Zn4 I41 2.530(8) . ?
Zn4 I42 2.575(9) . ?
Zn4A N151 2.001(19) . ?
Zn4A N201 2.091(16) . ?
Zn4A I44 2.44(2) . ?
Zn4A I43 2.52(2) . ?
Zn5 N211 2.083(18) . ?
Zn5 N241 2.201(18) . ?
Zn5 I51 2.505(12) . ?
Zn5 I52 2.560(14) . ?
Zn5A N241 2.067(13) . ?
Zn5A N211 2.079(16) . ?
Zn5A I53 2.528(10) . ?
Zn5A I54 2.545(9) . ?
Zn6 N251 2.095(13) . ?
Zn6 N221 2.112(14) 3 ?
Zn6 I62 2.541(6) . ?
Zn6 I61 2.544(7) . ?
Zn6A N221 2.06(2) 3 ?
Zn6A N251 2.068(18) . ?
Zn6A I63 2.48(2) . ?
Zn6A I64 2.52(3) . ?
N101 C102 1.30(2) . ?
N101 C106 1.34(2) . ?
C102 C103 1.37(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.42(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.37(2) . ?
C104 C131 1.496(18) . ?
C105 C106 1.35(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
N111 C112 1.326(19) . ?
N111 C116 1.33(2) . ?
C112 C113 1.37(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.39(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(17) . ?
C114 C133 1.476(17) . ?
C115 C116 1.38(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C126 1.339(19) . ?
N121 C122 1.35(2) . ?
C122 C123 1.33(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.387(18) . ?
C123 H123 0.9500 . ?
C124 C125 1.356(18) . ?
C124 C135 1.492(13) . ?
C125 C126 1.405(16) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 N132 1.324(17) . ?
C131 N136 1.336(14) . ?
N132 C133 1.310(16) . ?
C133 N134 1.356(15) . ?
N134 C135 1.323(15) . ?
C135 N136 1.304(15) . ?
N141 C142 1.31(2) . ?
N141 C146 1.34(2) . ?
C142 C143 1.373(18) . ?
C142 H142 0.9500 . ?
C143 C144 1.390(17) . ?
C143 H143 0.9500 . ?
C144 C145 1.401(18) . ?
C144 C171 1.478(15) . ?
C145 C146 1.365(19) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
N151 C152 1.31(2) . ?
N151 C156 1.34(2) . ?
C152 C153 1.36(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.34(2) . ?
C153 H153 0.9500 . ?
C154 C155 1.34(2) . ?
C154 C173 1.492(16) . ?
C155 C156 1.38(2) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N161 C162 1.26(2) . ?
N161 C166 1.34(2) . ?
C162 C163 1.41(2) . ?
C162 H162 0.9500 . ?
C163 C164 1.340(19) . ?
C163 H163 0.9500 . ?
C164 C165 1.36(2) . ?
C164 C175 1.484(15) . ?
C165 C166 1.40(2) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 N172 1.335(14) . ?
C171 N176 1.351(15) . ?
N172 C173 1.323(15) . ?
C173 N174 1.338(15) . ?
N174 C175 1.309(14) . ?
C175 N176 1.342(14) . ?
N201 C202 1.32(2) . ?
N201 C206 1.32(2) . ?
C202 C203 1.382(19) . ?
C202 H202 0.9500 . ?
C203 C204 1.38(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.41(2) . ?
C204 C231 1.481(15) . ?
C205 C206 1.370(16) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C213 C214 1.39(2) . ?
C213 C212 1.42(3) . ?
C213 H213 0.9500 . ?
C212 N211 1.30(4) . ?
C212 H212 0.9500 . ?
N211 C216 1.34(3) . ?
C214 C215 1.41(3) . ?
C214 C233 1.47(2) . ?
C215 C216 1.34(2) . ?
C215 H215 0.9500 . ?
N221 C226 1.31(2) . ?
N221 C222 1.31(3) . ?
C216 H216 0.9500 . ?
C222 C223 1.31(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.38(2) . ?
C223 H223 0.9500 . ?
C224 C225 1.34(2) . ?
C224 C235 1.489(18) . ?
C225 C226 1.43(2) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 N232 1.321(17) . ?
C231 N236 1.336(16) . ?
N232 C233 1.325(14) . ?
C233 N234 1.339(18) . ?
N234 C235 1.325(18) . ?
C235 N236 1.326(14) . ?
N241 C246 1.28(4) . ?
N241 C242 1.34(4) . ?
C242 C243 1.39(2) . ?
C242 H242 0.9500 . ?
C243 C244 1.28(3) . ?
C243 H243 0.9500 . ?
C244 C245 1.34(3) . ?
C244 C271 1.500(15) . ?
C245 C246 1.37(3) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
N251 C256 1.31(2) . ?
N251 C252 1.334(19) . ?
C252 C253 1.39(2) . ?
C252 H252 0.9500 . ?
C253 C254 1.37(2) . ?
C253 H253 0.9500 . ?
C254 C255 1.401(17) . ?
C254 C273 1.492(17) . ?
C255 C256 1.36(2) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N261 C266 1.31(2) . ?
N261 C262 1.34(2) . ?
C262 C263 1.368(19) . ?
C262 H262 0.9500 . ?
C263 C264 1.356(19) . ?
C263 H263 0.9500 . ?
C264 C265 1.406(18) . ?
C264 C275 1.462(15) . ?
C265 C266 1.379(19) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C271 N272 1.284(17) . ?
C271 N276 1.363(16) . ?
N272 C273 1.328(16) . ?
C273 N274 1.319(14) . ?
N274 C275 1.343(14) . ?
C275 N276 1.333(14) . ?
C301 C306 1.44(4) . ?
C301 C302 1.49(4) . ?
C301 H301 0.9500 . ?
C302 C303 1.41(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.44(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.38(4) . ?
C304 C307 1.50(4) . ?
C305 C306 1.29(4) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 C308 1.50(4) . ?
C307 C320 1.53(3) . ?
C307 C311 1.55(3) . ?
C308 N309 1.44(4) . ?
C308 H30A 0.9900 . ?
C308 H30B 0.9900 . ?
N309 C310 1.36(4) . ?
N309 C321 1.49(3) . ?
C310 N318 1.40(4) . ?
C310 C311 1.55(4) . ?
C310 H310 1.0000 . ?
C311 C319 1.48(3) . ?
C311 C312 1.52(4) . ?
C312 C313 1.31(4) . ?
C312 C317 1.50(4) . ?
C313 N318 1.32(5) . ?
C313 C314 1.44(5) . ?
C314 C315 1.31(5) . ?
C314 H314 0.9500 . ?
C315 C316 1.31(5) . ?
C315 H315 0.9500 . ?
C316 C317 1.42(4) . ?
C316 H316 0.9500 . ?
C317 H317 0.9500 . ?
N318 C322 1.48(3) . ?
C319 H31A 0.9800 . ?
C319 H31B 0.9800 . ?
C319 H31C 0.9800 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C321 H32D 0.9800 . ?
C321 H32E 0.9800 . ?
C321 H32F 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32H 0.9800 . ?
C322 H32I 0.9800 . ?
C401 C406 1.44(5) . ?
C401 C402 1.50(4) . ?
C401 H401 0.9500 . ?
C402 C403 1.42(4) . ?
C402 H402 0.9500 . ?
C403 C404 1.45(4) . ?
C403 H403 0.9500 . ?
C404 C405 1.36(4) . ?
C404 C407 1.51(4) . ?
C405 C406 1.30(4) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C407 C408 1.48(4) . ?
C407 C420 1.52(3) . ?
C407 C411 1.55(3) . ?
C408 N409 1.40(4) . ?
C408 H40A 0.9900 . ?
C408 H40B 0.9900 . ?
N409 C410 1.36(4) . ?
N409 C421 1.50(3) . ?
C410 N418 1.40(4) . ?
C410 C411 1.55(4) . ?
C410 H410 1.0000 . ?
C411 C419 1.49(3) . ?
C411 C412 1.52(4) . ?
C412 C413 1.33(4) . ?
C412 C417 1.51(4) . ?
C413 N418 1.32(5) . ?
C413 C414 1.44(5) . ?
C414 C415 1.31(5) . ?
C414 H414 0.9500 . ?
C415 C416 1.31(5) . ?
C415 H415 0.9500 . ?
C416 C417 1.42(4) . ?
C416 H416 0.9500 . ?
C417 H417 0.9500 . ?
N418 C422 1.50(4) . ?
C419 H41A 0.9800 . ?
C419 H41B 0.9800 . ?
C419 H41C 0.9800 . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
C421 H42D 0.9800 . ?
C421 H42E 0.9800 . ?
C421 H42F 0.9800 . ?
C422 H42G 0.9800 . ?
C422 H42H 0.9800 . ?
C422 H42I 0.9800 . ?
C501 C506 1.45(4) . ?
C501 C502 1.49(4) . ?
C501 H501 0.9500 . ?
C502 C503 1.41(4) . ?
C502 H502 0.9500 . ?
C503 C504 1.46(4) . ?
C503 H503 0.9500 . ?
C504 C505 1.37(4) . ?
C504 C507 1.51(4) . ?
C505 C506 1.30(4) . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
C507 C508 1.49(4) . ?
C507 C520 1.52(3) . ?
C507 C511 1.57(3) . ?
C508 N509 1.44(4) . ?
C508 H50A 0.9900 . ?
C508 H50B 0.9900 . ?
N509 C510 1.37(4) . ?
N509 C521 1.50(3) . ?
C510 N518 1.40(4) . ?
C510 C511 1.56(4) . ?
C510 H510 1.0000 . ?
C511 C519 1.49(3) . ?
C511 C512 1.53(4) . ?
C512 C513 1.33(5) . ?
C512 C517 1.52(5) . ?
C513 N518 1.33(5) . ?
C513 C514 1.46(5) . ?
C514 C515 1.30(5) . ?
C514 H514 0.9500 . ?
C515 C516 1.32(5) . ?
C515 H515 0.9500 . ?
C516 C517 1.42(5) . ?
C516 H516 0.9500 . ?
C517 H517 0.9500 . ?
N518 C522 1.50(4) . ?
C519 H51A 0.9800 . ?
C519 H51B 0.9800 . ?
C519 H51C 0.9800 . ?
C520 H52A 0.9800 . ?
C520 H52B 0.9800 . ?
C520 H52C 0.9800 . ?
C521 H52D 0.9800 . ?
C521 H52E 0.9800 . ?
C521 H52F 0.9800 . ?
C522 H52G 0.9800 . ?
C522 H52H 0.9800 . ?
C522 H52I 0.9800 . ?
C801 C806 1.53(3) . ?
C801 C802 1.54(3) . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 C803 1.55(3) . ?
C802 H80C 0.9900 . ?
C802 H80D 0.9900 . ?
C803 C804 1.55(3) . ?
C803 H80E 0.9900 . ?
C803 H80F 0.9900 . ?
C804 C805 1.55(3) . ?
C804 H80G 0.9900 . ?
C804 H80H 0.9900 . ?
C805 C806 1.55(3) . ?
C805 H80I 0.9900 . ?
C805 H80J 0.9900 . ?
C806 H80K 0.9900 . ?
C806 H80L 0.9900 . ?
C811 C812 1.54(3) . ?
C811 C816 1.54(3) . ?
C811 H81A 0.9900 . ?
C811 H81B 0.9900 . ?
C812 C813 1.54(3) . ?
C812 H81C 0.9900 . ?
C812 H81D 0.9900 . ?
C813 C814 1.54(3) . ?
C813 H81E 0.9900 . ?
C813 H81F 0.9900 . ?
C814 C815 1.53(3) . ?
C814 H81G 0.9900 . ?
C814 H81H 0.9900 . ?
C815 C816 1.54(3) . ?
C815 H81I 0.9900 . ?
C815 H81J 0.9900 . ?
C816 H81K 0.9900 . ?
C816 H81L 0.9900 . ?
C821 C826 1.54(3) . ?
C821 C822 1.55(3) . ?
C821 H82A 0.9900 . ?
C821 H82B 0.9900 . ?
C822 C823 1.54(3) . ?
C822 H82C 0.9900 . ?
C822 H82D 0.9900 . ?
C823 C824 1.53(3) . ?
C823 H82E 0.9900 . ?
C823 H82F 0.9900 . ?
C824 C825 1.54(3) . ?
C824 H82G 0.9900 . ?
C824 H82H 0.9900 . ?
C825 C826 1.54(3) . ?
C825 H82I 0.9900 . ?
C825 H82J 0.9900 . ?
C826 H82K 0.9900 . ?
C826 H82L 0.9900 . ?
C851 C852 1.52(3) . ?
C851 C856 1.54(3) . ?
C851 H85A 0.9900 . ?
C851 H85B 0.9900 . ?
C852 C853 1.54(3) . ?
C852 H85C 0.9900 . ?
C852 H85D 0.9900 . ?
C853 C854 1.55(3) . ?
C853 H85E 0.9900 . ?
C853 H85F 0.9900 . ?
C854 C855 1.52(3) . ?
C854 H85G 0.9900 . ?
C854 H85H 0.9900 . ?
C855 C856 1.52(3) . ?
C855 H85I 0.9900 . ?
C855 H85J 0.9900 . ?
C856 H85K 0.9900 . ?
C856 H85L 0.9900 . ?

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
N101 Zn1 N161 104.8(5) . 3_545 ?
N101 Zn1 I12 105.8(4) . . ?
N161 Zn1 I12 107.9(4) 3_545 . ?
N101 Zn1 I11 108.6(4) . . ?
N161 Zn1 I11 104.8(4) 3_545 . ?
I12 Zn1 I11 123.56(18) . . ?
N101 Zn1A N161 100.3(8) . 3_545 ?
N101 Zn1A I14 120.8(10) . . ?
N161 Zn1A I14 118.6(11) 3_545 . ?
N101 Zn1A I13 94.5(10) . . ?
N161 Zn1A I13 95.8(10) 3_545 . ?
I14 Zn1A I13 121.3(9) . . ?
N141 Zn2 N111 100.4(5) . . ?
N141 Zn2 I22 108.9(6) . . ?
N111 Zn2 I22 109.7(5) . . ?
N141 Zn2 I21 107.4(5) . . ?
N111 Zn2 I21 108.1(5) . . ?
I22 Zn2 I21 120.5(4) . . ?
N141 Zn2A N111 98.1(6) . . ?
N141 Zn2A I23 107.2(6) . . ?
N111 Zn2A I23 109.2(7) . . ?
N141 Zn2A I24 106.8(7) . . ?
N111 Zn2A I24 107.6(6) . . ?
I23 Zn2A I24 124.8(5) . . ?
N121 Zn3 N261 100.4(7) . 3_546 ?
N121 Zn3 I31 111.3(6) . . ?
N261 Zn3 I31 109.5(7) 3_546 . ?
N121 Zn3 I32 103.4(7) . . ?
N261 Zn3 I32 103.5(6) 3_546 . ?
I31 Zn3 I32 125.7(5) . . ?
N261 Zn3A N121 96.2(8) 3_546 . ?
N261 Zn3A I34 113.1(9) 3_546 . ?
N121 Zn3A I34 108.5(9) . . ?
N261 Zn3A I33 100.5(8) 3_546 . ?
N121 Zn3A I33 105.0(7) . . ?
I34 Zn3A I33 128.7(7) . . ?
N201 Zn4 N151 97.1(5) . . ?
N201 Zn4 I41 108.1(5) . . ?
N151 Zn4 I41 106.0(5) . . ?
N201 Zn4 I42 105.2(4) . . ?
N151 Zn4 I42 107.4(5) . . ?
I41 Zn4 I42 128.7(3) . . ?
N151 Zn4A N201 100.6(8) . . ?
N151 Zn4A I44 107.7(10) . . ?
N201 Zn4A I44 109.6(9) . . ?
N151 Zn4A I43 106.9(9) . . ?
N201 Zn4A I43 105.5(9) . . ?
I44 Zn4A I43 124.0(7) . . ?
N211 Zn5 N241 97.2(7) . . ?
N211 Zn5 I51 119.4(9) . . ?
N241 Zn5 I51 118.6(8) . . ?
N211 Zn5 I52 98.1(8) . . ?
N241 Zn5 I52 97.1(8) . . ?
I51 Zn5 I52 121.3(4) . . ?
N241 Zn5A N211 101.7(7) . . ?
N241 Zn5A I53 102.5(8) . . ?
N211 Zn5A I53 97.7(8) . . ?
N241 Zn5A I54 111.5(9) . . ?
N211 Zn5A I54 117.1(8) . . ?
I53 Zn5A I54 123.2(3) . . ?
N251 Zn6 N221 99.8(5) . 3 ?
N251 Zn6 I62 101.7(6) . . ?
N221 Zn6 I62 107.5(5) 3 . ?
N251 Zn6 I61 110.2(5) . . ?
N221 Zn6 I61 108.3(6) 3 . ?
I62 Zn6 I61 126.1(2) . . ?
N221 Zn6A N251 102.6(10) 3 . ?
N221 Zn6A I63 101.5(11) 3 . ?
N251 Zn6A I63 98.6(9) . . ?
N221 Zn6A I64 112.9(9) 3 . ?
N251 Zn6A I64 113.9(12) . . ?
I63 Zn6A I64 124.3(8) . . ?
C102 N101 C106 118.4(13) . . ?
C102 N101 Zn1 116.1(9) . . ?
C106 N101 Zn1 125.2(11) . . ?
C102 N101 Zn1A 134.3(12) . . ?
C106 N101 Zn1A 107.2(13) . . ?
N101 C102 C103 123.0(14) . . ?
N101 C102 H102 118.5 . . ?
C103 C102 H102 118.5 . . ?
C102 C103 C104 117.4(17) . . ?
C102 C103 H103 121.3 . . ?
C104 C103 H103 121.3 . . ?
C105 C104 C103 119.3(14) . . ?
C105 C104 C131 122.0(12) . . ?
C103 C104 C131 118.5(13) . . ?
C106 C105 C104 117.1(15) . . ?
C106 C105 H105 121.5 . . ?
C104 C105 H105 121.5 . . ?
N101 C106 C105 124.5(16) . . ?
N101 C106 H106 117.8 . . ?
C105 C106 H106 117.8 . . ?
C112 N111 C116 119.5(13) . . ?
C112 N111 Zn2 120.3(11) . . ?
C116 N111 Zn2 120.0(10) . . ?
C112 N111 Zn2A 119.0(11) . . ?
C116 N111 Zn2A 121.4(10) . . ?
N111 C112 C113 122.0(15) . . ?
N111 C112 H112 119.0 . . ?
C113 C112 H112 119.0 . . ?
C112 C113 C114 118.7(13) . . ?
C112 C113 H113 120.6 . . ?
C114 C113 H113 120.6 . . ?
C115 C114 C113 119.1(13) . . ?
C115 C114 C133 120.9(13) . . ?
C113 C114 C133 119.9(10) . . ?
C116 C115 C114 118.3(16) . . ?
C116 C115 H115 120.9 . . ?
C114 C115 H115 120.9 . . ?
N111 C116 C115 122.3(15) . . ?
N111 C116 H116 118.9 . . ?
C115 C116 H116 118.9 . . ?
C126 N121 C122 117.5(11) . . ?
C126 N121 Zn3 118.8(10) . . ?
C122 N121 Zn3 123.4(11) . . ?
C126 N121 Zn3A 129.2(11) . . ?
C122 N121 Zn3A 113.4(12) . . ?
C123 C122 N121 123.2(17) . . ?
C123 C122 H122 118.4 . . ?
N121 C122 H122 118.4 . . ?
C122 C123 C124 120.4(16) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C125 C124 C123 117.8(11) . . ?
C125 C124 C135 121.1(10) . . ?
C123 C124 C135 121.1(11) . . ?
C124 C125 C126 119.6(12) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
N121 C126 C125 121.4(13) . . ?
N121 C126 H126 119.3 . . ?
C125 C126 H126 119.3 . . ?
N132 C131 N136 124.3(11) . . ?
N132 C131 C104 117.1(10) . . ?
N136 C131 C104 118.5(11) . . ?
C133 N132 C131 115.4(10) . . ?
N132 C133 N134 125.0(11) . . ?
N132 C133 C114 118.3(11) . . ?
N134 C133 C114 116.6(11) . . ?
C135 N134 C133 113.9(10) . . ?
N136 C135 N134 125.7(10) . . ?
N136 C135 C124 118.9(10) . . ?
N134 C135 C124 115.4(10) . . ?
C135 N136 C131 115.6(10) . . ?
C142 N141 C146 118.3(11) . . ?
C142 N141 Zn2 119.5(10) . . ?
C146 N141 Zn2 122.2(10) . . ?
C142 N141 Zn2A 119.5(10) . . ?
C146 N141 Zn2A 122.2(10) . . ?
N141 C142 C143 123.7(13) . . ?
N141 C142 H142 118.2 . . ?
C143 C142 H142 118.2 . . ?
C142 C143 C144 118.4(12) . . ?
C142 C143 H143 120.8 . . ?
C144 C143 H143 120.8 . . ?
C143 C144 C145 118.2(11) . . ?
C143 C144 C171 121.9(11) . . ?
C145 C144 C171 119.9(11) . . ?
C146 C145 C144 118.3(13) . . ?
C146 C145 H145 120.8 . . ?
C144 C145 H145 120.8 . . ?
N141 C146 C145 123.0(14) . . ?
N141 C146 H146 118.5 . . ?
C145 C146 H146 118.5 . . ?
C152 N151 C156 117.0(12) . . ?
C152 N151 Zn4A 120.7(12) . . ?
C156 N151 Zn4A 122.1(11) . . ?
C152 N151 Zn4 118.9(11) . . ?
C156 N151 Zn4 123.5(10) . . ?
N151 C152 C153 123.1(17) . . ?
N151 C152 H152 118.5 . . ?
C153 C152 H152 118.5 . . ?
C154 C153 C152 120.4(17) . . ?
C154 C153 H153 119.8 . . ?
C152 C153 H153 119.8 . . ?
C155 C154 C153 117.5(13) . . ?
C155 C154 C173 121.7(12) . . ?
C153 C154 C173 120.8(13) . . ?
C154 C155 C156 120.4(14) . . ?
C154 C155 H155 119.8 . . ?
C156 C155 H155 119.8 . . ?
N151 C156 C155 121.4(15) . . ?
N151 C156 H156 119.3 . . ?
C155 C156 H156 119.3 . . ?
C162 N161 C166 117.1(14) . . ?
C162 N161 Zn1 126.6(12) . 3_455 ?
C166 N161 Zn1 116.3(11) . 3_455 ?
C162 N161 Zn1A 107.4(14) . 3_455 ?
C166 N161 Zn1A 135.3(14) . 3_455 ?
Zn1 N161 Zn1A 19.4(9) 3_455 3_455 ?
N161 C162 C163 126.6(17) . . ?
N161 C162 H162 116.7 . . ?
C163 C162 H162 116.7 . . ?
C164 C163 C162 116.4(16) . . ?
C164 C163 H163 121.8 . . ?
C162 C163 H163 121.8 . . ?
C163 C164 C165 118.9(14) . . ?
C163 C164 C175 122.8(13) . . ?
C165 C164 C175 118.3(12) . . ?
C164 C165 C166 120.4(17) . . ?
C164 C165 H165 119.8 . . ?
C166 C165 H165 119.8 . . ?
N161 C166 C165 120.3(18) . . ?
N161 C166 H166 119.9 . . ?
C165 C166 H166 119.9 . . ?
N172 C171 N176 125.0(10) . . ?
N172 C171 C144 117.6(10) . . ?
N176 C171 C144 117.4(10) . . ?
C173 N172 C171 115.7(10) . . ?
N172 C173 N174 123.9(11) . . ?
N172 C173 C154 118.6(11) . . ?
N174 C173 C154 117.5(10) . . ?
C175 N174 C173 116.2(10) . . ?
N174 C175 N176 125.7(10) . . ?
N174 C175 C164 116.8(10) . . ?
N176 C175 C164 117.5(10) . . ?
C175 N176 C171 113.5(9) . . ?
C202 N201 C206 118.7(10) . . ?
C202 N201 Zn4 118.4(10) . . ?
C206 N201 Zn4 122.6(10) . . ?
C202 N201 Zn4A 114.7(11) . . ?
C206 N201 Zn4A 126.0(12) . . ?
N201 C202 C203 122.6(14) . . ?
N201 C202 H202 118.7 . . ?
C203 C202 H202 118.7 . . ?
C202 C203 C204 118.9(15) . . ?
C202 C203 H203 120.6 . . ?
C204 C203 H203 120.6 . . ?
C203 C204 C205 118.3(12) . . ?
C203 C204 C231 121.3(13) . . ?
C205 C204 C231 120.4(12) . . ?
C206 C205 C204 117.9(13) . . ?
C206 C205 H205 121.1 . . ?
C204 C205 H205 121.1 . . ?
N201 C206 C205 123.6(14) . . ?
N201 C206 H206 118.2 . . ?
C205 C206 H206 118.2 . . ?
C214 C213 C212 117(2) . . ?
C214 C213 H213 121.3 . . ?
C212 C213 H213 121.3 . . ?
N211 C212 C213 124(2) . . ?
N211 C212 H212 117.9 . . ?
C213 C212 H212 117.9 . . ?
C212 N211 C216 116.5(16) . . ?
C212 N211 Zn5A 128.5(16) . . ?
C216 N211 Zn5A 114.8(17) . . ?
C212 N211 Zn5 105.5(18) . . ?
C216 N211 Zn5 136.6(15) . . ?
C213 C214 C215 118.2(16) . . ?
C213 C214 C233 121.6(16) . . ?
C215 C214 C233 120.1(14) . . ?
C216 C215 C214 118(2) . . ?
C216 C215 H215 121.2 . . ?
C214 C215 H215 121.2 . . ?
C226 N221 C222 119.7(14) . . ?
C226 N221 Zn6A 108.7(15) . 3_445 ?
C222 N221 Zn6A 131.5(14) . 3_445 ?
C226 N221 Zn6 121.4(13) . 3_445 ?
C222 N221 Zn6 118.9(11) . 3_445 ?
N211 C216 C215 126(2) . . ?
N211 C216 H216 116.9 . . ?
C215 C216 H216 116.9 . . ?
C223 C222 N221 120.9(18) . . ?
C223 C222 H222 119.5 . . ?
N221 C222 H222 119.5 . . ?
C222 C223 C224 124(2) . . ?
C222 C223 H223 118.1 . . ?
C224 C223 H223 118.1 . . ?
C225 C224 C223 115.4(16) . . ?
C225 C224 C235 122.0(12) . . ?
C223 C224 C235 122.5(16) . . ?
C224 C225 C226 119.4(14) . . ?
C224 C225 H225 120.3 . . ?
C226 C225 H225 120.3 . . ?
N221 C226 C225 120.4(16) . . ?
N221 C226 H226 119.8 . . ?
C225 C226 H226 119.8 . . ?
N232 C231 N236 125.0(10) . . ?
N232 C231 C204 117.9(11) . . ?
N236 C231 C204 117.1(11) . . ?
C231 N232 C233 116.1(11) . . ?
N232 C233 N234 124.0(12) . . ?
N232 C233 C214 119.2(12) . . ?
N234 C233 C214 116.8(11) . . ?
C235 N234 C233 114.5(10) . . ?
N234 C235 N236 126.4(12) . . ?
N234 C235 C224 117.2(10) . . ?
N236 C235 C224 116.3(12) . . ?
C235 N236 C231 113.8(11) . . ?
C246 N241 C242 116.1(14) . . ?
C246 N241 Zn5A 113.4(17) . . ?
C242 N241 Zn5A 130.4(18) . . ?
C246 N241 Zn5 140.5(17) . . ?
C242 N241 Zn5 103.4(17) . . ?
N241 C242 C243 119(2) . . ?
N241 C242 H242 120.4 . . ?
C243 C242 H242 120.4 . . ?
C244 C243 C242 125(2) . . ?
C244 C243 H243 117.5 . . ?
C242 C243 H243 117.5 . . ?
C243 C244 C245 114.1(17) . . ?
C243 C244 C271 124.0(14) . . ?
C245 C244 C271 121.8(17) . . ?
C244 C245 C246 122(3) . . ?
C244 C245 H245 119.2 . . ?
C246 C245 H245 119.2 . . ?
N241 C246 C245 124(3) . . ?
N241 C246 H246 118.1 . . ?
C245 C246 H246 118.1 . . ?
C256 N251 C252 119.6(13) . . ?
C256 N251 Zn6A 112.0(12) . . ?
C252 N251 Zn6A 127.4(12) . . ?
C256 N251 Zn6 123.3(10) . . ?
C252 N251 Zn6 117.1(11) . . ?
N251 C252 C253 119.2(16) . . ?
N251 C252 H252 120.4 . . ?
C253 C252 H252 120.4 . . ?
C254 C253 C252 122.2(14) . . ?
C254 C253 H253 118.9 . . ?
C252 C253 H253 118.9 . . ?
C253 C254 C255 116.3(13) . . ?
C253 C254 C273 121.1(11) . . ?
C255 C254 C273 122.4(12) . . ?
C256 C255 C254 118.4(15) . . ?
C256 C255 H255 120.8 . . ?
C254 C255 H255 120.8 . . ?
N251 C256 C255 124.0(13) . . ?
N251 C256 H256 118.0 . . ?
C255 C256 H256 118.0 . . ?
C266 N261 C262 118.3(11) . . ?
C266 N261 Zn3 127.7(10) . 3_454 ?
C262 N261 Zn3 113.8(10) . 3_454 ?
C266 N261 Zn3A 117.4(10) . 3_454 ?
C262 N261 Zn3A 124.2(11) . 3_454 ?
Zn3 N261 Zn3A 11.5(7) 3_454 3_454 ?
N261 C262 C263 121.9(15) . . ?
N261 C262 H262 119.0 . . ?
C263 C262 H262 119.0 . . ?
C264 C263 C262 120.7(15) . . ?
C264 C263 H263 119.7 . . ?
C262 C263 H263 119.7 . . ?
C263 C264 C265 117.4(12) . . ?
C263 C264 C275 120.4(11) . . ?
C265 C264 C275 122.2(11) . . ?
C266 C265 C264 118.2(13) . . ?
C266 C265 H265 120.9 . . ?
C264 C265 H265 120.9 . . ?
N261 C266 C265 123.5(13) . . ?
N261 C266 H266 118.3 . . ?
C265 C266 H266 118.3 . . ?
N272 C271 N276 125.8(10) . . ?
N272 C271 C244 120.0(12) . . ?
N276 C271 C244 114.2(11) . . ?
C271 N272 C273 115.8(10) . . ?
N274 C273 N272 125.1(11) . . ?
N274 C273 C254 116.6(10) . . ?
N272 C273 C254 118.4(10) . . ?
C273 N274 C275 114.7(10) . . ?
N276 C275 N274 125.2(10) . . ?
N276 C275 C264 118.1(10) . . ?
N274 C275 C264 116.6(9) . . ?
C275 N276 C271 113.1(10) . . ?
C306 C301 C302 121(3) . . ?
C306 C301 H301 119.3 . . ?
C302 C301 H301 119.3 . . ?
C303 C302 C301 113(3) . . ?
C303 C302 H302 123.4 . . ?
C301 C302 H302 123.4 . . ?
C302 C303 C304 121(3) . . ?
C302 C303 H303 119.4 . . ?
C304 C303 H303 119.4 . . ?
C305 C304 C303 121(3) . . ?
C305 C304 C307 118(3) . . ?
C303 C304 C307 120(3) . . ?
C306 C305 C304 122(4) . . ?
C306 C305 H305 119.2 . . ?
C304 C305 H305 119.2 . . ?
C305 C306 C301 121(3) . . ?
C305 C306 H306 119.7 . . ?
C301 C306 H306 119.7 . . ?
C304 C307 C308 108(3) . . ?
C304 C307 C320 115(3) . . ?
C308 C307 C320 105(3) . . ?
C304 C307 C311 113(3) . . ?
C308 C307 C311 98(3) . . ?
C320 C307 C311 116(3) . . ?
N309 C308 C307 107(3) . . ?
N309 C308 H30A 110.4 . . ?
C307 C308 H30A 110.4 . . ?
N309 C308 H30B 110.4 . . ?
C307 C308 H30B 110.4 . . ?
H30A C308 H30B 108.6 . . ?
C310 N309 C308 108(3) . . ?
C310 N309 C321 117(4) . . ?
C308 N309 C321 122(3) . . ?
N309 C310 N318 118(4) . . ?
N309 C310 C311 109(3) . . ?
N318 C310 C311 98(3) . . ?
N309 C310 H310 110.5 . . ?
N318 C310 H310 110.5 . . ?
C311 C310 H310 110.5 . . ?
C319 C311 C312 111(3) . . ?
C319 C311 C310 110(3) . . ?
C312 C311 C310 101(3) . . ?
C319 C311 C307 117(3) . . ?
C312 C311 C307 115(2) . . ?
C310 C311 C307 101(2) . . ?
C313 C312 C317 123(3) . . ?
C313 C312 C311 114(3) . . ?
C317 C312 C311 123(3) . . ?
C312 C313 N318 103(3) . . ?
C312 C313 C314 118(4) . . ?
N318 C313 C314 138(4) . . ?
C315 C314 C313 118(4) . . ?
C315 C314 H314 121.1 . . ?
C313 C314 H314 121.1 . . ?
C314 C315 C316 125(4) . . ?
C314 C315 H315 117.5 . . ?
C316 C315 H315 117.5 . . ?
C315 C316 C317 121(4) . . ?
C315 C316 H316 119.6 . . ?
C317 C316 H316 119.6 . . ?
C316 C317 C312 112(3) . . ?
C316 C317 H317 123.9 . . ?
C312 C317 H317 123.9 . . ?
C313 N318 C310 120(4) . . ?
C313 N318 C322 124(5) . . ?
C310 N318 C322 95(4) . . ?
C311 C319 H31A 109.5 . . ?
C311 C319 H31B 109.5 . . ?
H31A C319 H31B 109.5 . . ?
C311 C319 H31C 109.5 . . ?
H31A C319 H31C 109.5 . . ?
H31B C319 H31C 109.5 . . ?
C307 C320 H32A 109.5 . . ?
C307 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
C307 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
N309 C321 H32D 109.5 . . ?
N309 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
N309 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
N318 C322 H32G 109.5 . . ?
N318 C322 H32H 109.5 . . ?
H32G C322 H32H 109.5 . . ?
N318 C322 H32I 109.5 . . ?
H32G C322 H32I 109.5 . . ?
H32H C322 H32I 109.5 . . ?
C406 C401 C402 118(3) . . ?
C406 C401 H401 121.2 . . ?
C402 C401 H401 121.2 . . ?
C403 C402 C401 115(4) . . ?
C403 C402 H402 122.7 . . ?
C401 C402 H402 122.7 . . ?
C402 C403 C404 122(3) . . ?
C402 C403 H403 119.2 . . ?
C404 C403 H403 119.2 . . ?
C405 C404 C403 119(3) . . ?
C405 C404 C407 122(3) . . ?
C403 C404 C407 119(3) . . ?
C406 C405 C404 122(4) . . ?
C406 C405 H405 119.1 . . ?
C404 C405 H405 119.1 . . ?
C405 C406 C401 123(4) . . ?
C405 C406 H406 118.4 . . ?
C401 C406 H406 118.4 . . ?
C408 C407 C404 112(3) . . ?
C408 C407 C420 103(3) . . ?
C404 C407 C420 107(3) . . ?
C408 C407 C411 100(3) . . ?
C404 C407 C411 115(2) . . ?
C420 C407 C411 119(3) . . ?
N409 C408 C407 114(3) . . ?
N409 C408 H40A 108.7 . . ?
C407 C408 H40A 108.7 . . ?
N409 C408 H40B 108.7 . . ?
C407 C408 H40B 108.7 . . ?
H40A C408 H40B 107.6 . . ?
C410 N409 C408 108(3) . . ?
C410 N409 C421 113(4) . . ?
C408 N409 C421 133(4) . . ?
N409 C410 N418 115(3) . . ?
N409 C410 C411 107(3) . . ?
N418 C410 C411 100(3) . . ?
N409 C410 H410 111.4 . . ?
N418 C410 H410 111.4 . . ?
C411 C410 H410 111.4 . . ?
C419 C411 C412 114(2) . . ?
C419 C411 C407 115(2) . . ?
C412 C411 C407 114(2) . . ?
C419 C411 C410 110(3) . . ?
C412 C411 C410 98(3) . . ?
C407 C411 C410 104(2) . . ?
C413 C412 C417 123(3) . . ?
C413 C412 C411 114(3) . . ?
C417 C412 C411 123(3) . . ?
N418 C413 C412 104(3) . . ?
N418 C413 C414 137(4) . . ?
C412 C413 C414 119(4) . . ?
C415 C414 C413 117(4) . . ?
C415 C414 H414 121.4 . . ?
C413 C414 H414 121.4 . . ?
C414 C415 C416 128(4) . . ?
C414 C415 H415 116.1 . . ?
C416 C415 H415 116.1 . . ?
C415 C416 C417 120(4) . . ?
C415 C416 H416 119.8 . . ?
C417 C416 H416 119.8 . . ?
C416 C417 C412 112(3) . . ?
C416 C417 H417 124.0 . . ?
C412 C417 H417 124.0 . . ?
C413 N418 C410 116(3) . . ?
C413 N418 C422 121(4) . . ?
C410 N418 C422 96(4) . . ?
C411 C419 H41A 109.5 . . ?
C411 C419 H41B 109.5 . . ?
H41A C419 H41B 109.5 . . ?
C411 C419 H41C 109.5 . . ?
H41A C419 H41C 109.5 . . ?
H41B C419 H41C 109.5 . . ?
C407 C420 H42A 109.5 . . ?
C407 C420 H42B 109.5 . . ?
H42A C420 H42B 109.5 . . ?
C407 C420 H42C 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
N409 C421 H42D 109.5 . . ?
N409 C421 H42E 109.5 . . ?
H42D C421 H42E 109.5 . . ?
N409 C421 H42F 109.5 . . ?
H42D C421 H42F 109.5 . . ?
H42E C421 H42F 109.5 . . ?
N418 C422 H42G 109.5 . . ?
N418 C422 H42H 109.5 . . ?
H42G C422 H42H 109.5 . . ?
N418 C422 H42I 109.5 . . ?
H42G C422 H42I 109.5 . . ?
H42H C422 H42I 109.5 . . ?
C506 C501 C502 119(3) . . ?
C506 C501 H501 120.7 . . ?
C502 C501 H501 120.7 . . ?
C503 C502 C501 115(3) . . ?
C503 C502 H502 122.6 . . ?
C501 C502 H502 122.6 . . ?
C502 C503 C504 121(3) . . ?
C502 C503 H503 119.4 . . ?
C504 C503 H503 119.4 . . ?
C505 C504 C503 118(3) . . ?
C505 C504 C507 121(3) . . ?
C503 C504 C507 119(3) . . ?
C506 C505 C504 123(4) . . ?
C506 C505 H505 118.7 . . ?
C504 C505 H505 118.7 . . ?
C505 C506 C501 122(4) . . ?
C505 C506 H506 119.2 . . ?
C501 C506 H506 119.2 . . ?
C508 C507 C504 107(3) . . ?
C508 C507 C520 104(3) . . ?
C504 C507 C520 113(3) . . ?
C508 C507 C511 101(2) . . ?
C504 C507 C511 114(2) . . ?
C520 C507 C511 116(3) . . ?
N509 C508 C507 108(3) . . ?
N509 C508 H50A 110.0 . . ?
C507 C508 H50A 110.0 . . ?
N509 C508 H50B 110.0 . . ?
C507 C508 H50B 110.0 . . ?
H50A C508 H50B 108.4 . . ?
C510 N509 C508 105(3) . . ?
C510 N509 C521 117(4) . . ?
C508 N509 C521 124(4) . . ?
N509 C510 N518 120(4) . . ?
N509 C510 C511 107(3) . . ?
N518 C510 C511 98(3) . . ?
N509 C510 H510 110.5 . . ?
N518 C510 H510 110.5 . . ?
C511 C510 H510 110.5 . . ?
C519 C511 C512 112(3) . . ?
C519 C511 C510 109(3) . . ?
C512 C511 C510 101(3) . . ?
C519 C511 C507 119(3) . . ?
C512 C511 C507 111(3) . . ?
C510 C511 C507 103(2) . . ?
C513 C512 C517 122(3) . . ?
C513 C512 C511 114(3) . . ?
C517 C512 C511 124(3) . . ?
C512 C513 N518 103(3) . . ?
C512 C513 C514 116(4) . . ?
N518 C513 C514 139(5) . . ?
C515 C514 C513 120(4) . . ?
C515 C514 H514 120.0 . . ?
C513 C514 H514 120.0 . . ?
C514 C515 C516 125(5) . . ?
C514 C515 H515 117.5 . . ?
C516 C515 H515 117.5 . . ?
C515 C516 C517 118(5) . . ?
C515 C516 H516 121.1 . . ?
C517 C516 H516 121.1 . . ?
C516 C517 C512 113(4) . . ?
C516 C517 H517 123.6 . . ?
C512 C517 H517 123.6 . . ?
C513 N518 C510 123(4) . . ?
C513 N518 C522 125(4) . . ?
C510 N518 C522 94(4) . . ?
C511 C519 H51A 109.5 . . ?
C511 C519 H51B 109.5 . . ?
H51A C519 H51B 109.5 . . ?
C511 C519 H51C 109.5 . . ?
H51A C519 H51C 109.5 . . ?
H51B C519 H51C 109.5 . . ?
C507 C520 H52A 109.5 . . ?
C507 C520 H52B 109.5 . . ?
H52A C520 H52B 109.5 . . ?
C507 C520 H52C 109.5 . . ?
H52A C520 H52C 109.5 . . ?
H52B C520 H52C 109.5 . . ?
N509 C521 H52D 109.5 . . ?
N509 C521 H52E 109.5 . . ?
H52D C521 H52E 109.5 . . ?
N509 C521 H52F 109.5 . . ?
H52D C521 H52F 109.5 . . ?
H52E C521 H52F 109.5 . . ?
N518 C522 H52G 109.5 . . ?
N518 C522 H52H 109.5 . . ?
H52G C522 H52H 109.5 . . ?
N518 C522 H52I 109.5 . . ?
H52G C522 H52I 109.5 . . ?
H52H C522 H52I 109.5 . . ?
C806 C801 C802 108(3) . . ?
C806 C801 H80A 110.1 . . ?
C802 C801 H80A 110.1 . . ?
C806 C801 H80B 110.1 . . ?
C802 C801 H80B 110.1 . . ?
H80A C801 H80B 108.4 . . ?
C801 C802 C803 113(3) . . ?
C801 C802 H80C 108.9 . . ?
C803 C802 H80C 108.9 . . ?
C801 C802 H80D 108.9 . . ?
C803 C802 H80D 108.9 . . ?
H80C C802 H80D 107.8 . . ?
C804 C803 C802 104(3) . . ?
C804 C803 H80E 110.9 . . ?
C802 C803 H80E 110.9 . . ?
C804 C803 H80F 110.9 . . ?
C802 C803 H80F 110.9 . . ?
H80E C803 H80F 108.9 . . ?
C803 C804 C805 109(3) . . ?
C803 C804 H80G 110.0 . . ?
C805 C804 H80G 110.0 . . ?
C803 C804 H80H 110.0 . . ?
C805 C804 H80H 110.0 . . ?
H80G C804 H80H 108.4 . . ?
C806 C805 C804 112(3) . . ?
C806 C805 H80I 109.3 . . ?
C804 C805 H80I 109.3 . . ?
C806 C805 H80J 109.3 . . ?
C804 C805 H80J 109.3 . . ?
H80I C805 H80J 107.9 . . ?
C801 C806 C805 104(4) . . ?
C801 C806 H80K 110.9 . . ?
C805 C806 H80K 110.9 . . ?
C801 C806 H80L 110.9 . . ?
C805 C806 H80L 110.9 . . ?
H80K C806 H80L 108.9 . . ?
C812 C811 C816 109(4) . . ?
C812 C811 H81A 109.9 . . ?
C816 C811 H81A 109.9 . . ?
C812 C811 H81B 109.9 . . ?
C816 C811 H81B 109.9 . . ?
H81A C811 H81B 108.3 . . ?
C811 C812 C813 108(4) . . ?
C811 C812 H81C 110.0 . . ?
C813 C812 H81C 110.0 . . ?
C811 C812 H81D 110.0 . . ?
C813 C812 H81D 110.0 . . ?
H81C C812 H81D 108.4 . . ?
C814 C813 C812 111(4) . . ?
C814 C813 H81E 109.5 . . ?
C812 C813 H81E 109.5 . . ?
C814 C813 H81F 109.5 . . ?
C812 C813 H81F 109.5 . . ?
H81E C813 H81F 108.1 . . ?
C815 C814 C813 109(4) . . ?
C815 C814 H81G 109.9 . . ?
C813 C814 H81G 109.9 . . ?
C815 C814 H81H 110.0 . . ?
C813 C814 H81H 110.0 . . ?
H81G C814 H81H 108.3 . . ?
C814 C815 C816 112(4) . . ?
C814 C815 H81I 109.3 . . ?
C816 C815 H81I 109.3 . . ?
C814 C815 H81J 109.3 . . ?
C816 C815 H81J 109.3 . . ?
H81I C815 H81J 108.0 . . ?
C811 C816 C815 111(4) . . ?
C811 C816 H81K 109.5 . . ?
C815 C816 H81K 109.5 . . ?
C811 C816 H81L 109.5 . . ?
C815 C816 H81L 109.5 . . ?
H81K C816 H81L 108.1 . . ?
C826 C821 C822 108(3) . . ?
C826 C821 H82A 110.1 . . ?
C822 C821 H82A 110.1 . . ?
C826 C821 H82B 110.1 . . ?
C822 C821 H82B 110.1 . . ?
H82A C821 H82B 108.4 . . ?
C823 C822 C821 116(4) . . ?
C823 C822 H82C 108.4 . . ?
C821 C822 H82C 108.4 . . ?
C823 C822 H82D 108.4 . . ?
C821 C822 H82D 108.4 . . ?
H82C C822 H82D 107.4 . . ?
C824 C823 C822 110(3) . . ?
C824 C823 H82E 109.7 . . ?
C822 C823 H82E 109.7 . . ?
C824 C823 H82F 109.7 . . ?
C822 C823 H82F 109.7 . . ?
H82E C823 H82F 108.2 . . ?
C823 C824 C825 106(3) . . ?
C823 C824 H82G 110.6 . . ?
C825 C824 H82G 110.6 . . ?
C823 C824 H82H 110.6 . . ?
C825 C824 H82H 110.6 . . ?
H82G C824 H82H 108.7 . . ?
C826 C825 C824 113(4) . . ?
C826 C825 H82I 108.9 . . ?
C824 C825 H82I 108.9 . . ?
C826 C825 H82J 108.9 . . ?
C824 C825 H82J 108.9 . . ?
H82I C825 H82J 107.8 . . ?
C821 C826 C825 108(3) . . ?
C821 C826 H82K 110.1 . . ?
C825 C826 H82K 110.1 . . ?
C821 C826 H82L 110.1 . . ?
C825 C826 H82L 110.1 . . ?
H82K C826 H82L 108.4 . . ?
C852 C851 C856 116(3) . . ?
C852 C851 H85A 108.3 . . ?
C856 C851 H85A 108.3 . . ?
C852 C851 H85B 108.3 . . ?
C856 C851 H85B 108.3 . . ?
H85A C851 H85B 107.4 . . ?
C851 C852 C853 114(3) . . ?
C851 C852 H85C 108.7 . . ?
C853 C852 H85C 108.7 . . ?
C851 C852 H85D 108.7 . . ?
C853 C852 H85D 108.7 . . ?
H85C C852 H85D 107.6 . . ?
C852 C853 C854 105(3) . . ?
C852 C853 H85E 110.8 . . ?
C854 C853 H85E 110.8 . . ?
C852 C853 H85F 110.8 . . ?
C854 C853 H85F 110.8 . . ?
H85E C853 H85F 108.8 . . ?
C855 C854 C853 112(3) . . ?
C855 C854 H85G 109.2 . . ?
C853 C854 H85G 109.2 . . ?
C855 C854 H85H 109.2 . . ?
C853 C854 H85H 109.2 . . ?
H85G C854 H85H 107.9 . . ?
C856 C855 C854 112(3) . . ?
C856 C855 H85I 109.3 . . ?
C854 C855 H85I 109.3 . . ?
C856 C855 H85J 109.3 . . ?
C854 C855 H85J 109.3 . . ?
H85I C855 H85J 108.0 . . ?
C855 C856 C851 107(3) . . ?
C855 C856 H85K 110.4 . . ?
C851 C856 H85K 110.4 . . ?
C855 C856 H85L 110.4 . . ?
C851 C856 H85L 110.4 . . ?
H85K C856 H85L 108.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C102 H102 I11 0.95 3.24 3.819(14) 120.9 .
C106 H106 I12 0.95 3.14 3.776(15) 125.6 .
C106 H106 I14 0.95 3.12 3.878(18) 137.5 .
C112 H112 I22 0.95 3.15 3.806(17) 127.4 .
C112 H112 I24 0.95 3.06 3.734(18) 128.8 .
C122 H122 I34 0.95 3.27 3.816(17) 118.9 .
C126 H126 I31 0.95 3.14 3.803(13) 128.6 .
C142 H142 I42 0.95 3.09 3.807(15) 133.7 4_556
C142 H142 I44 0.95 3.10 3.774(16) 129.3 4_556
C145 H145 I12 0.95 3.20 3.851(13) 127.1 3_445
C146 H146 I14 0.95 3.04 3.684(16) 126.1 3_445
C146 H146 I21 0.95 3.15 3.797(14) 126.8 .
C146 H146 I23 0.95 3.13 3.757(14) 124.8 .
C152 H152 I21 0.95 3.21 3.70(2) 114.7 4_556
C152 H152 I23 0.95 3.34 3.84(2) 114.7 4_556
C153 H153 I21 0.95 3.31 3.77(2) 112.5 4_556
C156 H156 I11 0.95 3.15 3.894(15) 136.5 3_445
C156 H156 I13 0.95 2.84 3.543(16) 131.6 3_445
C156 H156 I44 0.95 3.20 3.760(19) 119.2 .
C162 H162 I14 0.95 3.11 3.868(19) 138.0 3_455
C166 H166 I11 0.95 3.06 3.657(19) 122.0 3_455
C202 H202 I42 0.95 3.23 3.807(14) 121.0 .
C202 H202 I44 0.95 3.20 3.800(15) 122.6 .
C206 H206 I41 0.95 3.16 3.808(12) 127.4 .
C206 H206 I43 0.95 3.20 3.813(15) 124.1 .
C216 H216 I52 0.95 3.26 3.797(16) 118.0 .
C216 H216 I54 0.95 3.27 3.955(19) 130.5 .
C222 H222 I61 0.95 3.16 3.814(18) 127.2 3_445
C222 H222 I63 0.95 3.26 3.77(2) 115.8 3_445
C226 H226 I62 0.95 3.23 3.841(16) 124.0 3_445
C226 H226 I64 0.95 2.96 3.69(2) 134.2 3_445
C242 H242 I51 0.95 3.12 3.854(18) 135.3 .
C242 H242 I53 0.95 3.36 3.822(18) 112.4 .
C246 H246 I54 0.95 3.06 3.753(18) 130.9 .
C252 H252 I52 0.95 3.25 3.811(15) 119.4 1_565
C252 H252 I54 0.95 3.07 3.736(15) 129.0 1_565
C252 H252 I61 0.95 3.22 3.850(17) 125.7 .
C252 H252 I63 0.95 3.04 3.603(18) 119.4 .
C253 H253 I52 0.95 3.18 3.796(15) 124.4 1_565
C256 H256 I32 0.95 3.20 3.880(15) 130.3 2_656
C256 H256 I34 0.95 3.11 3.811(16) 132.1 2_656
C266 H266 I32 0.95 3.19 3.796(13) 122.9 3_454
C266 H266 I34 0.95 3.28 3.922(14) 126.3 3_454
C266 H266 I51 0.95 3.18 3.757(16) 120.5 1_565
C266 H266 I53 0.95 3.25 3.751(14) 114.8 1_565
C314 H314 I42 0.95 3.38 4.10(5) 134.0 4_556
C422 H42H I62 0.98 3.38 4.32(6) 160.3 .
C422 H42H I64 0.98 2.81 3.77(7) 164.5 .
C422 H42I I34 0.98 3.01 3.98(7) 169.4 2_656

_refine_diff_density_max         1.342
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_SHELXT_c
_database_code_depnum_ccdc_archive 'CCDC 1492163'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT411_SHELXT_c            
;
PROBLEM: Short Inter H...H Contact  H202   ..  H98A    ..       1.62 Ang.  
RESPONSE: This alert is from close contact of hydrogen atoms between 
the framework and the solvent molecule (cyclohexane) and unavoidable 
due to highly disordered feature of solvent molecules.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C72 H48 N24 I12 Zn6), 3.41(C15 H17 N), 2.16(C6 H12)'
_chemical_formula_sum            'C136.11 H131.89 I12 N27.41 Zn6'
_chemical_formula_weight         4066.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   36.1897(8)
_cell_length_b                   14.6874(2)
_cell_length_c                   34.7427(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.742(2)
_cell_angle_gamma                90
_cell_volume                     17381.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28199
_cell_measurement_theta_min      3.9540
_cell_measurement_theta_max      75.7310

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             7826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    18.024
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3040
_diffrn_reflns_number            87712
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.709
_diffrn_reflns_theta_max         76.010
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             35687
_reflns_number_gt                29054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1247P)²+51.8756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10616 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(11)
_chemical_absolute_configuration S
_refine_ls_number_reflns         35687
_refine_ls_number_parameters     2518
_refine_ls_number_restraints     2179
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2219
_refine_ls_wR_factor_gt          0.2049
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn 0.3607(5) 0.6987(9) 0.1754(4) 0.054(2) Uani 0.60(3) 1 d . . P A 1
I11 I 0.29669(17) 0.7616(4) 0.18091(13) 0.0729(14) Uani 0.60(3) 1 d . . P A 1
I12 I 0.41603(18) 0.8031(3) 0.1740(2) 0.0736(14) Uani 0.60(3) 1 d . . P A 1
Zn1A Zn 0.3673(8) 0.7054(15) 0.1743(6) 0.069(6) Uani 0.40(3) 1 d . . P A 2
I13 I 0.3095(8) 0.7682(12) 0.1880(5) 0.125(5) Uani 0.40(3) 1 d . . P A 2
I14 I 0.4287(9) 0.7897(14) 0.1748(4) 0.130(5) Uani 0.40(3) 1 d . . P A 2
Zn2 Zn 0.3314(6) 0.2433(18) 0.4833(6) 0.048(3) Uani 0.39(3) 1 d . . P B 1
I21 I 0.2709(2) 0.3382(5) 0.45590(18) 0.0590(17) Uani 0.39(3) 1 d . . P B 1
I22 I 0.3804(4) 0.2696(11) 0.5547(3) 0.078(2) Uani 0.39(3) 1 d . . P B 1
Zn2A Zn 0.3277(6) 0.2368(13) 0.4743(6) 0.072(4) Uani 0.61(3) 1 d . . P B 2
I23 I 0.2622(5) 0.3247(8) 0.4421(7) 0.105(3) Uani 0.61(3) 1 d . . P B 2
I24 I 0.3696(5) 0.2760(6) 0.5476(4) 0.087(2) Uani 0.61(3) 1 d . . P B 2
Zn3 Zn 0.60565(7) 0.02101(17) 0.31083(7) 0.0567(5) Uani 1 1 d . . . . .
I31 I 0.6118(2) 0.0581(7) 0.2397(3) 0.0608(19) Uani 0.45(4) 1 d . . P C 1
I32 I 0.5948(3) -0.1421(6) 0.3320(2) 0.0576(18) Uani 0.45(4) 1 d . . P C 1
I33 I 0.6133(3) 0.0473(10) 0.2454(4) 0.099(3) Uani 0.55(4) 1 d . . P C 2
I34 I 0.5987(3) -0.1356(6) 0.3388(5) 0.101(3) Uani 0.55(4) 1 d . . P C 2
Zn4 Zn 0.8642(2) -0.0275(4) 0.67577(16) 0.0484(12) Uani 0.759(15) 1 d . . P D 1
I41 I 0.92057(18) -0.12339(17) 0.67262(13) 0.0753(10) Uani 0.759(15) 1 d . . P
D 1
I42 I 0.80307(11) -0.0927(3) 0.68387(12) 0.0880(11) Uani 0.759(15) 1 d . . P D
1
Zn4A Zn 0.8779(5) -0.0203(14) 0.6773(6) 0.047(3) Uani 0.241(15) 1 d . U P D 2
I43 I 0.9378(5) -0.1021(13) 0.6788(3) 0.094(4) Uani 0.241(15) 1 d . . P D 2
I44 I 0.8160(10) -0.0946(16) 0.6883(7) 0.224(12) Uani 0.241(15) 1 d . U P D 2
Zn5 Zn 1.1061(8) 0.6559(18) 0.8064(6) 0.044(3) Uani 0.42(3) 1 d . . P E 1
I51 I 1.1054(3) 0.6249(5) 0.73854(18) 0.0501(13) Uani 0.42(3) 1 d . . P E 1
I52 I 1.0984(3) 0.8178(7) 0.8308(3) 0.064(2) Uani 0.42(3) 1 d . . P E 1
Zn5A Zn 1.1052(6) 0.6584(11) 0.8128(6) 0.051(3) Uani 0.58(3) 1 d . . P E 2
I53 I 1.1167(4) 0.6245(4) 0.7418(2) 0.0625(10) Uani 0.58(3) 1 d . . P E 2
I54 I 1.0955(3) 0.8151(6) 0.8377(4) 0.0773(19) Uani 0.58(3) 1 d . . P E 2
Zn6 Zn 0.8318(2) 0.4371(4) 0.97928(12) 0.0472(12) Uani 0.771(19) 1 d . . P F 1
I61 I 0.76955(18) 0.3403(3) 0.95243(13) 0.0673(10) Uani 0.771(19) 1 d . . P F 1
I62 I 0.87777(17) 0.4054(3) 1.05087(10) 0.0732(11) Uani 0.771(19) 1 d . . P F 1
Zn6A Zn 0.8205(5) 0.4339(13) 0.9746(7) 0.064(6) Uani 0.229(19) 1 d . . P F 2
I63 I 0.7583(5) 0.3462(10) 0.9423(8) 0.097(5) Uani 0.229(19) 1 d . . P F 2
I64 I 0.8657(8) 0.3970(9) 1.0459(6) 0.087(5) Uani 0.229(19) 1 d . . P F 2
N101 N 0.3844(5) 0.5980(10) 0.2177(4) 0.056(3) Uani 1 1 d . . . . .
C102 C 0.3620(6) 0.5627(16) 0.2361(6) 0.073(5) Uani 1 1 d . . . . .
H102 H 0.336598 0.587638 0.231001 0.088 Uiso 1 1 calc R U . . .
C103 C 0.3740(6) 0.4891(18) 0.2631(6) 0.075(6) Uani 1 1 d . . . . .
H103 H 0.356391 0.461787 0.274693 0.090 Uiso 1 1 calc R U . . .
C104 C 0.4117(4) 0.4574(10) 0.2725(4) 0.046(3) Uani 1 1 d . . . . .
C105 C 0.4349(5) 0.4888(11) 0.2522(4) 0.050(3) Uani 1 1 d . . . . .
H105 H 0.459731 0.461950 0.255668 0.060 Uiso 1 1 calc R U . . .
C106 C 0.4203(5) 0.5663(10) 0.2244(4) 0.051(3) Uani 1 1 d . . . . .
H106 H 0.436692 0.593609 0.211254 0.061 Uiso 1 1 calc R U . . .
N111 N 0.3595(5) 0.2528(15) 0.4386(6) 0.074(5) Uani 1 1 d . . . . .
C112 C 0.3875(9) 0.207(3) 0.4376(9) 0.122(14) Uani 1 1 d . . . . .
H112 H 0.396003 0.161402 0.458340 0.146 Uiso 1 1 calc R U . . .
C113 C 0.4087(9) 0.211(3) 0.4109(10) 0.134(16) Uani 1 1 d . . . . .
H113 H 0.427903 0.166107 0.411112 0.160 Uiso 1 1 calc R U . . .
C114 C 0.4002(5) 0.2829(12) 0.3841(5) 0.051(3) Uani 1 1 d . . . . .
C115 C 0.3685(8) 0.333(2) 0.3827(9) 0.115(12) Uani 1 1 d . . . . .
H115 H 0.360990 0.383954 0.365067 0.138 Uiso 1 1 calc R U . . .
C116 C 0.3468(9) 0.308(2) 0.4077(10) 0.122(13) Uani 1 1 d . . . . .
H116 H 0.321252 0.333327 0.401713 0.147 Uiso 1 1 calc R U . . .
N121 N 0.5597(4) 0.1003(13) 0.3157(5) 0.061(4) Uani 1 1 d . . . . .
C122 C 0.5375(5) 0.1460(12) 0.2844(4) 0.053(3) Uani 1 1 d . . . . .
H122 H 0.541911 0.141255 0.259074 0.064 Uiso 1 1 calc R U . . .
C123 C 0.5070(4) 0.2023(12) 0.2871(4) 0.047(3) Uani 1 1 d . . . . .
H123 H 0.492146 0.238702 0.264562 0.056 Uiso 1 1 calc R U . . .
C124 C 0.4992(5) 0.2031(14) 0.3236(4) 0.055(4) Uani 1 1 d . . . . .
C125 C 0.5216(6) 0.1525(18) 0.3565(6) 0.082(7) Uani 1 1 d . . . . .
H125 H 0.515858 0.150885 0.381266 0.098 Uiso 1 1 calc R U . . .
C126 C 0.5525(6) 0.104(2) 0.3521(6) 0.080(7) Uani 1 1 d . . . . .
H126 H 0.569519 0.072475 0.375120 0.096 Uiso 1 1 calc R U . . .
C131 C 0.4256(4) 0.3791(11) 0.3020(4) 0.044(3) Uani 1 1 d . . . . .
N132 N 0.4062(4) 0.3660(10) 0.3268(4) 0.049(3) Uani 1 1 d . . . . .
C133 C 0.4211(5) 0.2987(13) 0.3542(4) 0.053(3) Uani 1 1 d . . . . .
N134 N 0.4513(4) 0.2443(11) 0.3548(4) 0.054(3) Uani 1 1 d . . . . .
C135 C 0.4671(4) 0.2631(12) 0.3266(4) 0.049(3) Uani 1 1 d . . . . .
N136 N 0.4561(4) 0.3335(11) 0.2991(3) 0.050(3) Uani 1 1 d . . . . .
N141 N 0.6525(4) 0.0772(11) 0.3554(4) 0.056(3) Uani 1 1 d . . . . .
C142 C 0.6766(6) 0.0253(14) 0.3855(6) 0.067(5) Uani 1 1 d . . . . .
H142 H 0.671485 -0.037990 0.386282 0.080 Uiso 1 1 calc R U . . .
C143 C 0.7093(5) 0.0639(14) 0.4158(6) 0.064(4) Uani 1 1 d . . . . .
H143 H 0.726838 0.026465 0.436181 0.077 Uiso 1 1 calc R U . . .
C144 C 0.7157(5) 0.1579(12) 0.4156(4) 0.052(3) Uani 1 1 d . . . . .
C145 C 0.6911(5) 0.2090(11) 0.3839(5) 0.055(4) Uani 1 1 d . . . . .
H145 H 0.695585 0.272405 0.382352 0.066 Uiso 1 1 calc R U . . .
C146 C 0.6606(5) 0.1682(12) 0.3550(5) 0.056(4) Uani 1 1 d . . . . .
H146 H 0.644013 0.204474 0.333372 0.067 Uiso 1 1 calc R U . . .
N151 N 0.8162(5) 0.5993(11) 0.4751(5) 0.061(3) Uani 1 1 d . . . . .
C152 C 0.7911(7) 0.5642(15) 0.4425(6) 0.070(5) Uani 1 1 d . . . . .
H152 H 0.780338 0.601676 0.419086 0.084 Uiso 1 1 calc R U . . .
C153 C 0.7793(5) 0.4745(14) 0.4405(5) 0.061(4) Uani 1 1 d . . . . .
H153 H 0.759726 0.451621 0.416682 0.073 Uiso 1 1 calc R U . . .
C154 C 0.7968(5) 0.4172(14) 0.4744(4) 0.053(4) Uani 1 1 d . . . . .
C155 C 0.8235(6) 0.4592(14) 0.5078(6) 0.069(5) Uani 1 1 d . . . . .
H155 H 0.835759 0.424835 0.531920 0.082 Uiso 1 1 calc R U . . .
C156 C 0.8329(7) 0.5502(17) 0.5069(7) 0.079(6) Uani 1 1 d . . . . .
H156 H 0.851914 0.576854 0.530161 0.095 Uiso 1 1 calc R U . . .
N161 N 0.8474(5) 0.0441(10) 0.6221(4) 0.061(4) Uani 1 1 d . . . . .
C162 C 0.8509(6) 0.1360(12) 0.6199(5) 0.073(6) Uani 1 1 d . . . . .
H162 H 0.864956 0.167581 0.644323 0.088 Uiso 1 1 calc R U . . .
C163 C 0.8352(6) 0.1874(13) 0.5840(5) 0.067(5) Uani 1 1 d . . . . .
H163 H 0.837929 0.251756 0.584016 0.080 Uiso 1 1 calc R U . . .
C164 C 0.8152(5) 0.1394(13) 0.5482(4) 0.050(3) Uani 1 1 d . . . . .
C165 C 0.8136(6) 0.0436(13) 0.5499(5) 0.061(4) Uani 1 1 d . . . . .
H165 H 0.801474 0.008783 0.525903 0.073 Uiso 1 1 calc R U . . .
C166 C 0.8298(6) 0.0023(13) 0.5870(5) 0.064(4) Uani 1 1 d . . . . .
H166 H 0.828395 -0.062200 0.587675 0.076 Uiso 1 1 calc R U . . .
C171 C 0.7491(5) 0.2011(12) 0.4480(4) 0.049(3) Uani 1 1 d . . . . .
N172 N 0.7570(4) 0.2879(10) 0.4446(4) 0.048(3) Uani 1 1 d . . . . .
C173 C 0.7861(5) 0.3206(12) 0.4755(4) 0.050(3) Uani 1 1 d . . . . .
N174 N 0.8071(4) 0.2751(9) 0.5092(4) 0.047(3) Uani 1 1 d . . . . .
C175 C 0.7965(4) 0.1891(10) 0.5107(5) 0.047(3) Uani 1 1 d . . . . .
N176 N 0.7669(4) 0.1492(10) 0.4810(4) 0.051(3) Uani 1 1 d . . . . .
N201 N 0.8876(5) 0.0761(12) 0.7184(4) 0.059(4) Uani 1 1 d . . . . .
C202 C 0.8673(9) 0.104(2) 0.7421(8) 0.100(10) Uani 1 1 d . . . . .
H202 H 0.843362 0.074402 0.739536 0.120 Uiso 1 1 calc R U . . .
C203 C 0.8793(7) 0.1737(19) 0.7696(8) 0.090(8) Uani 1 1 d . . . . .
H203 H 0.864060 0.190506 0.786041 0.108 Uiso 1 1 calc R U . . .
C204 C 0.9135(5) 0.2190(14) 0.7733(4) 0.052(4) Uani 1 1 d . . . . .
C205 C 0.9353(5) 0.1828(15) 0.7510(4) 0.058(4) Uani 1 1 d . . . . .
H205 H 0.960980 0.205522 0.755439 0.070 Uiso 1 1 calc R U . . .
C206 C 0.9218(5) 0.1197(16) 0.7245(5) 0.064(5) Uani 1 1 d . . . . .
H206 H 0.936907 0.102582 0.707986 0.077 Uiso 1 1 calc R U . . .
N211 N 1.0601(4) 0.5796(10) 0.8152(4) 0.049(3) Uani 1 1 d . . . . .
C212 C 1.0380(4) 0.5232(12) 0.7846(4) 0.048(3) Uani 1 1 d . . . . .
H212 H 1.044874 0.518283 0.760633 0.057 Uiso 1 1 calc R U . . .
C213 C 1.0072(4) 0.4745(13) 0.7864(4) 0.051(3) Uani 1 1 d . . . . .
H213 H 0.991146 0.441986 0.763066 0.061 Uiso 1 1 calc R U . . .
C214 C 0.9992(4) 0.4721(12) 0.8223(4) 0.051(3) Uani 1 1 d . . . . .
C215 C 1.0223(7) 0.526(2) 0.8549(5) 0.085(8) Uani 1 1 d . . . . .
H215 H 1.018051 0.526095 0.880465 0.102 Uiso 1 1 calc R U . . .
C216 C 1.0511(7) 0.5799(18) 0.8490(6) 0.084(7) Uani 1 1 d . . . . .
H216 H 1.065384 0.619428 0.870497 0.101 Uiso 1 1 calc R U . . .
N221 N 0.8587(4) 0.4268(10) 0.9356(4) 0.054(3) Uani 1 1 d . . . . .
C222 C 0.8927(10) 0.463(3) 0.9417(10) 0.147(19) Uani 1 1 d . . . . .
H222 H 0.903734 0.500060 0.965208 0.176 Uiso 1 1 calc R U . . .
C223 C 0.9136(10) 0.451(3) 0.9155(9) 0.135(16) Uani 1 1 d . . . . .
H223 H 0.939072 0.476562 0.922315 0.162 Uiso 1 1 calc R U . . .
C224 C 0.8993(5) 0.4040(14) 0.8812(5) 0.057(4) Uani 1 1 d . . . . .
C225 C 0.8622(9) 0.371(3) 0.8728(9) 0.126(14) Uani 1 1 d . . . . .
H225 H 0.848895 0.341525 0.847573 0.151 Uiso 1 1 calc R U . . .
C226 C 0.8445(12) 0.382(4) 0.9021(13) 0.21(3) Uani 1 1 d . . . . .
H226 H 0.819626 0.354694 0.896967 0.249 Uiso 1 1 calc R U . . .
C231 C 0.9259(4) 0.2981(13) 0.8011(4) 0.049(3) Uani 1 1 d . . . . .
N232 N 0.9561(3) 0.3477(9) 0.7995(3) 0.042(2) Uani 1 1 d . . . . .
C233 C 0.9666(4) 0.4166(13) 0.8254(4) 0.052(4) Uani 1 1 d . . . . .
N234 N 0.9511(4) 0.4355(11) 0.8547(4) 0.052(3) Uani 1 1 d . . . . .
C235 C 0.9194(5) 0.3846(12) 0.8523(4) 0.049(3) Uani 1 1 d . . . . .
N236 N 0.9066(4) 0.3150(12) 0.8272(4) 0.056(3) Uani 1 1 d . . . . .
N241 N 0.8152(4) 0.5718(10) 0.9748(4) 0.053(3) Uani 1 1 d . . . . .
C242 C 0.8293(7) 0.6261(13) 1.0081(5) 0.071(5) Uani 1 1 d . . . . .
H242 H 0.846463 0.599713 1.032580 0.086 Uiso 1 1 calc R U . . .
C243 C 0.8207(8) 0.7145(17) 1.0087(5) 0.077(6) Uani 1 1 d . . . . .
H243 H 0.831540 0.748480 1.033193 0.092 Uiso 1 1 calc R U . . .
C244 C 0.7961(4) 0.7568(10) 0.9739(4) 0.045(3) Uani 1 1 d . . . . .
C245 C 0.7806(7) 0.7043(14) 0.9392(5) 0.067(5) Uani 1 1 d . . . . .
H245 H 0.764020 0.730472 0.914420 0.080 Uiso 1 1 calc R U . . .
C246 C 0.7898(7) 0.6138(13) 0.9415(6) 0.070(5) Uani 1 1 d . . . . .
H246 H 0.777373 0.577456 0.918082 0.084 Uiso 1 1 calc R U . . .
N251 N 0.6534(4) 1.0989(10) 0.8538(4) 0.051(3) Uani 1 1 d . . . . .
C252 C 0.6584(6) 1.0123(12) 0.8541(6) 0.064(5) Uani 1 1 d . . . . .
H252 H 0.639778 0.976981 0.833645 0.077 Uiso 1 1 calc R U . . .
C253 C 0.6899(6) 0.9669(13) 0.8830(5) 0.064(5) Uani 1 1 d . . . . .
H253 H 0.693160 0.902995 0.881353 0.076 Uiso 1 1 calc R U . . .
C254 C 0.7159(5) 1.0177(11) 0.9137(4) 0.048(3) Uani 1 1 d . . . . .
C255 C 0.7093(5) 1.1108(12) 0.9136(5) 0.062(4) Uani 1 1 d . . . . .
H255 H 0.726037 1.148178 0.934591 0.075 Uiso 1 1 calc R U . . .
C256 C 0.6787(5) 1.1484(13) 0.8831(6) 0.061(4) Uani 1 1 d . . . . .
H256 H 0.675325 1.212530 0.882804 0.073 Uiso 1 1 calc R U . . .
N261 N 0.8450(5) 1.1301(10) 1.1202(4) 0.056(3) Uani 1 1 d . . . . .
C262 C 0.8268(7) 1.1768(12) 1.0853(5) 0.073(6) Uani 1 1 d . . . . .
H262 H 0.826174 1.241413 1.085865 0.088 Uiso 1 1 calc R U . . .
C263 C 0.8092(6) 1.1313(13) 1.0488(5) 0.064(5) Uani 1 1 d . . . . .
H263 H 0.794402 1.163767 1.024975 0.077 Uiso 1 1 calc R U . . .
C264 C 0.8134(5) 1.0389(10) 1.0475(4) 0.049(3) Uani 1 1 d . . . . .
C265 C 0.8337(5) 0.9945(11) 1.0832(5) 0.055(4) Uani 1 1 d . . . . .
H265 H 0.837730 0.930661 1.082885 0.066 Uiso 1 1 calc R U . . .
C266 C 0.8482(6) 1.0418(14) 1.1192(4) 0.062(4) Uani 1 1 d . . . . .
H266 H 0.860823 1.009652 1.143931 0.074 Uiso 1 1 calc R U . . .
C271 C 0.7862(4) 0.8538(11) 0.9748(4) 0.045(3) Uani 1 1 d . . . . .
N272 N 0.7561(4) 0.8879(10) 0.9432(3) 0.050(3) Uani 1 1 d . . . . .
C273 C 0.7480(5) 0.9757(11) 0.9479(4) 0.046(3) Uani 1 1 d . . . . .
N274 N 0.7660(4) 1.0280(9) 0.9796(3) 0.046(3) Uani 1 1 d . . . . .
C275 C 0.7938(4) 0.9856(11) 1.0088(4) 0.044(3) Uani 1 1 d . . . . .
N276 N 0.8062(4) 0.9005(10) 1.0079(3) 0.046(3) Uani 1 1 d . . . . .
C301 C 0.8319(8) 0.964(2) 0.9052(8) 0.106(10) Uani 0.75 1 d D U P G 2
H301 H 0.830674 0.913898 0.887556 0.127 Uiso 0.75 1 calc R U P G 2
C302 C 0.8097(9) 1.038(2) 0.8918(10) 0.118(11) Uani 0.75 1 d D U P G 2
H302 H 0.789168 1.037850 0.866137 0.141 Uiso 0.75 1 calc R U P G 2
C303 C 0.8179(12) 1.117(2) 0.9176(10) 0.121(12) Uani 0.75 1 d D U P G 2
H303 H 0.806607 1.173151 0.905271 0.145 Uiso 0.75 1 calc R U P G 2
C304 C 0.8404(10) 1.1205(19) 0.9579(9) 0.107(10) Uani 0.75 1 d D U P G 2
H304 H 0.840699 1.171010 0.975030 0.129 Uiso 0.75 1 calc R U P G 2
C305 C 0.8640(9) 1.0382(18) 0.9723(8) 0.108(9) Uani 0.75 1 d D U P G 2
C306 C 0.8573(8) 0.9630(19) 0.9463(7) 0.097(8) Uani 0.75 1 d D U P G 2
N307 N 0.8836(6) 0.8925(16) 0.9664(6) 0.088(6) Uani 0.75 1 d D U P G 2
C308 C 0.9029(8) 0.926(2) 1.0045(7) 0.111(10) Uani 0.75 1 d D U P G 2
C309 C 0.8932(10) 1.0105(19) 1.0098(7) 0.104(9) Uani 0.75 1 d D U P G 2
C310 C 0.9152(12) 1.043(2) 1.0512(9) 0.141(15) Uani 0.75 1 d D U P G 2
H31A H 0.897133 1.065842 1.065075 0.169 Uiso 0.75 1 calc R U P G 2
H31B H 0.933543 1.092437 1.050474 0.169 Uiso 0.75 1 calc R U P G 2
C311 C 0.9378(12) 0.958(2) 1.0733(9) 0.127(13) Uani 0.75 1 d D U P G 2
H31C H 0.925501 0.933138 1.092605 0.153 Uiso 0.75 1 calc R U P G 2
H31D H 0.965396 0.973533 1.088832 0.153 Uiso 0.75 1 calc R U P G 2
C312 C 0.9361(8) 0.883(2) 1.0388(8) 0.123(11) Uani 0.75 1 d D U P G 2
C313 C 0.8858(11) 0.806(2) 0.9458(9) 0.102(10) Uani 0.75 1 d D U P G 2
H31E H 0.866866 0.807127 0.917920 0.153 Uiso 0.75 1 calc R U P G 2
H31F H 0.912337 0.798210 0.944874 0.153 Uiso 0.75 1 calc R U P G 2
H31G H 0.879581 0.755473 0.960988 0.153 Uiso 0.75 1 calc R U P G 2
C314 C 0.9235(12) 0.784(2) 1.0502(13) 0.147(17) Uani 0.75 1 d D U P G 2
H314 H 0.899156 0.775654 1.054538 0.176 Uiso 0.75 1 calc R U P G 2
C315 C 0.9724(11) 0.872(4) 1.0289(17) 0.22(3) Uani 0.75 1 d D U P G 2
H31H H 0.992703 0.844207 1.052176 0.332 Uiso 0.75 1 calc R U P G 2
H31I H 0.967156 0.833069 1.004818 0.332 Uiso 0.75 1 calc R U P G 2
H31J H 0.981399 0.931941 1.023233 0.332 Uiso 0.75 1 calc R U P G 2
C316 C 0.9462(17) 0.719(3) 1.0532(13) 0.18(3) Uani 0.75 1 d D U P G 2
H31K H 0.970430 0.728013 1.048804 0.219 Uiso 0.75 1 calc R U P G 2
H31L H 0.939264 0.660112 1.059871 0.219 Uiso 0.75 1 calc R U P G 2
C351 C 0.9634(13) -0.250(3) 0.5116(13) 0.110(15) Uani 0.5 1 d D U P H -2
H351 H 0.946868 -0.228588 0.525892 0.132 Uiso 0.5 1 calc R U P H -2
C352 C 0.9755(12) -0.337(3) 0.5155(14) 0.096(15) Uani 0.5 1 d D U P H -2
H352 H 0.963853 -0.381965 0.527427 0.116 Uiso 0.5 1 calc R U P H -2
C353 C 1.0072(7) -0.358(3) 0.5005(16) 0.102(16) Uani 0.5 1 d D U P H -2
H353 H 1.025080 -0.405563 0.513407 0.122 Uiso 0.5 1 calc R U P H -2
C354 C 1.0124(14) -0.313(3) 0.4684(13) 0.109(16) Uani 0.5 1 d D U P H -2
H354 H 1.023416 -0.340568 0.450107 0.131 Uiso 0.5 1 calc R U P H -2
C355 C 0.9996(11) -0.218(2) 0.4644(10) 0.105(15) Uani 0.5 1 d D U P H -2
C356 C 0.9753(10) -0.191(2) 0.4862(9) 0.091(13) Uani 0.5 1 d D U P H -2
N357 N 0.9613(10) -0.103(2) 0.4739(9) 0.12(2) Uani 0.5 1 d D . P H -2
C358 C 0.9791(10) -0.077(2) 0.4468(11) 0.098(14) Uani 0.5 1 d D U P H -2
C359 C 1.0023(10) -0.141(2) 0.4406(11) 0.086(15) Uani 0.5 1 d D . P H -2
C360 C 1.0244(10) -0.107(3) 0.4149(11) 0.087(14) Uani 0.5 1 d D . P H -2
H36A H 1.024262 -0.152200 0.393664 0.104 Uiso 0.5 1 calc R U P H -2
H36B H 1.051852 -0.092677 0.431530 0.104 Uiso 0.5 1 calc R U P H -2
C361 C 1.0014(12) -0.020(3) 0.3957(11) 0.092(14) Uani 0.5 1 d D U P H -2
H36C H 0.981627 -0.034351 0.368677 0.111 Uiso 0.5 1 calc R U P H -2
H36D H 1.019446 0.026762 0.392021 0.111 Uiso 0.5 1 calc R U P H -2
C362 C 0.9800(9) 0.015(2) 0.4271(9) 0.093(12) Uani 0.5 1 d D U P H -2
C363 C 0.9324(10) -0.057(3) 0.4879(14) 0.090(15) Uani 0.5 1 d D . P H -2
H36E H 0.926018 -0.095951 0.507736 0.135 Uiso 0.5 1 calc R U P H -2
H36F H 0.943211 0.000715 0.500838 0.135 Uiso 0.5 1 calc R U P H -2
H36G H 0.908544 -0.045622 0.464499 0.135 Uiso 0.5 1 calc R U P H -2
C364 C 0.9379(11) 0.056(3) 0.4026(14) 0.104(19) Uani 0.5 1 d D . P H -2
H364 H 0.920258 0.018435 0.382540 0.124 Uiso 0.5 1 calc R U P H -2
C365 C 1.0025(12) 0.078(3) 0.4593(11) 0.095(15) Uani 0.5 1 d D . P H -2
H36H H 1.003492 0.138197 0.447264 0.142 Uiso 0.5 1 calc R U P H -2
H36I H 0.989688 0.083832 0.479962 0.142 Uiso 0.5 1 calc R U P H -2
H36J H 1.029240 0.055134 0.472180 0.142 Uiso 0.5 1 calc R U P H -2
C366 C 0.9257(14) 0.134(4) 0.4071(17) 0.113(18) Uani 0.5 1 d D . P H -2
H36K H 0.942210 0.174195 0.426815 0.136 Uiso 0.5 1 calc R U P H -2
H36L H 0.899988 0.151935 0.390960 0.136 Uiso 0.5 1 calc R U P H -2
C401 C 0.9679(14) 0.437(2) 1.0130(11) 0.106(15) Uani 0.5 1 d D U P I -1
H401 H 0.952544 0.419442 1.029096 0.127 Uiso 0.5 1 calc R U P I -1
C402 C 0.984(2) 0.520(3) 1.0172(16) 0.109(18) Uani 0.5 1 d D U P I -1
H402 H 0.980741 0.562344 1.036365 0.131 Uiso 0.5 1 calc R U P I -1
C403 C 1.0075(18) 0.544(2) 0.9919(14) 0.095(16) Uani 0.5 1 d D U P I -1
H403 H 1.016240 0.605435 0.992846 0.115 Uiso 0.5 1 calc R U P I -1
C404 C 1.0177(18) 0.485(3) 0.9669(17) 0.108(15) Uani 0.5 1 d D U P I -1
H404 H 1.036318 0.500344 0.954066 0.130 Uiso 0.5 1 calc R U P I -1
C405 C 0.9982(11) 0.3972(19) 0.9612(12) 0.073(8) Uani 0.5 1 d D U P I -1
C406 C 0.9741(11) 0.378(2) 0.9842(11) 0.085(10) Uani 0.5 1 d D U P I -1
N407 N 0.9597(9) 0.2881(19) 0.9744(10) 0.094(11) Uani 0.5 1 d D U P I -1
C408 C 0.9757(10) 0.257(2) 0.9465(10) 0.084(10) Uani 0.5 1 d D U P I -1
C409 C 0.9983(11) 0.318(2) 0.9373(10) 0.079(10) Uani 0.5 1 d D U P I -1
C410 C 1.0178(11) 0.281(3) 0.9099(12) 0.103(14) Uani 0.5 1 d D U P I -1
H41A H 1.045215 0.262512 0.925179 0.123 Uiso 0.5 1 calc R U P I -1
H41B H 1.017669 0.324968 0.888401 0.123 Uiso 0.5 1 calc R U P I -1
C411 C 0.9919(15) 0.197(3) 0.8916(12) 0.117(18) Uani 0.5 1 d D U P I -1
H41C H 1.008082 0.147014 0.886607 0.140 Uiso 0.5 1 calc R U P I -1
H41D H 0.971432 0.213144 0.865400 0.140 Uiso 0.5 1 calc R U P I -1
C412 C 0.9720(11) 0.166(2) 0.9247(10) 0.106(14) Uani 0.5 1 d D U P I -1
C413 C 0.9324(15) 0.247(4) 0.9919(15) 0.109(18) Uani 0.5 1 d D U P I -1
H41E H 0.927212 0.289547 1.011149 0.163 Uiso 0.5 1 calc R U P I -1
H41F H 0.907708 0.232729 0.969948 0.163 Uiso 0.5 1 calc R U P I -1
H41G H 0.943784 0.190809 1.006236 0.163 Uiso 0.5 1 calc R U P I -1
C414 C 0.9996(18) 0.089(4) 0.9532(15) 0.14(2) Uani 0.5 1 d D U P I -1
H414 H 1.013167 0.101161 0.981286 0.174 Uiso 0.5 1 calc R U P I -1
C415 C 0.9313(12) 0.134(4) 0.9075(17) 0.107(17) Uani 0.5 1 d D U P I -1
H41H H 0.930609 0.075741 0.893869 0.160 Uiso 0.5 1 calc R U P I -1
H41I H 0.920291 0.127451 0.929501 0.160 Uiso 0.5 1 calc R U P I -1
H41J H 0.915894 0.179189 0.887646 0.160 Uiso 0.5 1 calc R U P I -1
C416 C 1.003(4) 0.012(5) 0.939(3) 0.30(6) Uani 0.5 1 d D U P I -1
H41K H 0.989856 -0.000429 0.910728 0.363 Uiso 0.5 1 calc R U P I -1
H41L H 1.019755 -0.032522 0.955884 0.363 Uiso 0.5 1 calc R U P I -1
C451 C 0.9556(15) 0.051(3) 0.4230(14) 0.088(11) Uani 0.5 1 d D U P J 1
H451 H 0.940619 0.076960 0.438068 0.105 Uiso 0.5 1 calc R U P J 1
C452 C 0.9717(18) -0.031(3) 0.4329(15) 0.095(13) Uani 0.5 1 d D U P J 1
H452 H 0.966133 -0.067138 0.452851 0.114 Uiso 0.5 1 calc R U P J 1
C453 C 0.9978(14) -0.062(3) 0.4123(12) 0.104(14) Uani 0.5 1 d D U P J 1
H453 H 1.012340 -0.116441 0.422292 0.124 Uiso 0.5 1 calc R U P J 1
C454 C 1.0032(12) -0.021(2) 0.3795(10) 0.074(10) Uani 0.5 1 d D U P J 1
H454 H 1.018695 -0.047052 0.365119 0.089 Uiso 0.5 1 calc R U P J 1
C455 C 0.9834(9) 0.067(2) 0.3679(9) 0.070(8) Uani 0.5 1 d D U P J 1
C456 C 0.9608(11) 0.100(2) 0.3905(10) 0.075(9) Uani 0.5 1 d D U P J 1
N457 N 0.9447(11) 0.184(2) 0.3745(11) 0.080(9) Uani 0.5 1 d D U P J 1
C458 C 0.9582(10) 0.202(2) 0.3430(9) 0.066(7) Uani 0.5 1 d D U P J 1
C459 C 0.9811(8) 0.137(2) 0.3380(8) 0.070(8) Uani 0.5 1 d D U P J 1
C460 C 1.0015(7) 0.1617(19) 0.3096(8) 0.059(6) Uani 0.5 1 d D U P J 1
H46A H 0.998879 0.113499 0.288978 0.071 Uiso 0.5 1 calc R U P J 1
H46B H 1.029689 0.173689 0.324280 0.071 Uiso 0.5 1 calc R U P J 1
C461 C 0.9798(11) 0.249(2) 0.2899(9) 0.074(8) Uani 0.5 1 d D U P J 1
H46C H 0.961136 0.235542 0.262209 0.089 Uiso 0.5 1 calc R U P J 1
H46D H 0.998804 0.295072 0.287265 0.089 Uiso 0.5 1 calc R U P J 1
C462 C 0.9565(9) 0.288(2) 0.3184(8) 0.079(9) Uani 0.5 1 d D U P J 1
C463 C 0.919(2) 0.236(4) 0.391(2) 0.13(2) Uani 0.5 1 d D U P J 1
H46E H 0.915216 0.203128 0.413670 0.190 Uiso 0.5 1 calc R U P J 1
H46F H 0.931072 0.295630 0.400517 0.190 Uiso 0.5 1 calc R U P J 1
H46G H 0.893569 0.245655 0.369337 0.190 Uiso 0.5 1 calc R U P J 1
C464 C 0.9124(10) 0.316(3) 0.2904(11) 0.101(14) Uani 0.5 1 d D U P J 1
H464 H 0.908609 0.367802 0.273122 0.122 Uiso 0.5 1 calc R U P J 1
C465 C 0.9742(9) 0.366(2) 0.3434(8) 0.065(8) Uani 0.5 1 d D U P J 1
H46H H 0.972078 0.419489 0.325709 0.097 Uiso 0.5 1 calc R U P J 1
H46I H 0.960401 0.378811 0.362770 0.097 Uiso 0.5 1 calc R U P J 1
H46J H 1.001884 0.353827 0.358496 0.097 Uiso 0.5 1 calc R U P J 1
C466 C 0.8837(12) 0.272(4) 0.2909(10) 0.107(16) Uani 0.5 1 d D U P J 1
H46K H 0.887109 0.220414 0.308097 0.128 Uiso 0.5 1 calc R U P J 1
H46L H 0.858134 0.290361 0.274202 0.128 Uiso 0.5 1 calc R U P J 1
C501 C 0.7496(14) 0.480(4) 0.8241(15) 0.082(13) Uani 0.33 1 d D U P K 1
H501 H 0.767462 0.529712 0.829830 0.099 Uiso 0.33 1 calc R U P K 1
C502 C 0.7244(11) 0.468(3) 0.8441(13) 0.065(11) Uani 0.33 1 d D U P K 1
H502 H 0.723899 0.508886 0.865201 0.078 Uiso 0.33 1 calc R U P K 1
C503 C 0.6979(15) 0.391(4) 0.8329(15) 0.090(15) Uani 0.33 1 d D U P K 1
H503 H 0.683690 0.377286 0.850685 0.108 Uiso 0.33 1 calc R U P K 1
C504 C 0.6911(16) 0.337(4) 0.7994(17) 0.094(15) Uani 0.33 1 d D U P K 1
H504 H 0.670430 0.293416 0.791196 0.113 Uiso 0.33 1 calc R U P K 1
C505 C 0.7185(13) 0.351(3) 0.7775(14) 0.085(13) Uani 0.33 1 d D U P K 1
C506 C 0.7482(14) 0.415(4) 0.7938(15) 0.090(14) Uani 0.33 1 d D U P K 1
N507 N 0.7709(14) 0.418(5) 0.7682(15) 0.15(2) Uani 0.33 1 d D U P K 1
C508 C 0.7512(12) 0.363(3) 0.7358(13) 0.125(18) Uani 0.33 1 d D U P K 1
C509 C 0.7248(11) 0.310(3) 0.7426(14) 0.094(15) Uani 0.33 1 d D U P K 1
C510 C 0.731(3) 0.216(3) 0.730(3) 0.15(3) Uani 0.33 1 d D U P K 1
H51A H 0.706297 0.187003 0.714017 0.181 Uiso 0.33 1 calc R U P K 1
H51B H 0.744186 0.177707 0.754823 0.181 Uiso 0.33 1 calc R U P K 1
C511 C 0.759(2) 0.228(4) 0.705(3) 0.16(3) Uani 0.33 1 d D U P K 1
H51C H 0.744011 0.212710 0.675888 0.197 Uiso 0.33 1 calc R U P K 1
H51D H 0.781278 0.186635 0.714958 0.197 Uiso 0.33 1 calc R U P K 1
C512 C 0.7735(12) 0.331(4) 0.7078(14) 0.117(17) Uani 0.33 1 d D U P K 1
C513 C 0.8105(18) 0.456(8) 0.780(2) 0.22(5) Uani 0.33 1 d D U P K 1
H51E H 0.815748 0.491966 0.804933 0.329 Uiso 0.33 1 calc R U P K 1
H51F H 0.829585 0.405770 0.785105 0.329 Uiso 0.33 1 calc R U P K 1
H51G H 0.812757 0.494196 0.757921 0.329 Uiso 0.33 1 calc R U P K 1
C514 C 0.758(2) 0.388(5) 0.6660(16) 0.13(2) Uani 0.33 1 d D U P K 1
H514 H 0.761025 0.363117 0.641823 0.154 Uiso 0.33 1 calc R U P K 1
C515 C 0.8152(13) 0.349(6) 0.730(2) 0.15(3) Uani 0.33 1 d D U P K 1
H51H H 0.830678 0.329584 0.712908 0.220 Uiso 0.33 1 calc R U P K 1
H51I H 0.818943 0.414765 0.735097 0.220 Uiso 0.33 1 calc R U P K 1
H51J H 0.823687 0.315975 0.755633 0.220 Uiso 0.33 1 calc R U P K 1
C516 C 0.743(4) 0.464(6) 0.665(3) 0.22(5) Uani 0.33 1 d D U P K 1
H51K H 0.739892 0.489484 0.688876 0.261 Uiso 0.33 1 calc R U P K 1
H51L H 0.733819 0.497590 0.639879 0.261 Uiso 0.33 1 calc R U P K 1
C551 C 0.8740(14) 0.415(3) 0.4371(15) 0.098(9) Uani 0.33 1 d D U P L 1
H551 H 0.865123 0.462600 0.417809 0.118 Uiso 0.33 1 calc R U P L 1
C552 C 0.9024(14) 0.428(3) 0.4725(16) 0.101(9) Uani 0.33 1 d D U P L 1
H552 H 0.918537 0.480399 0.477139 0.121 Uiso 0.33 1 calc R U P L 1
C553 C 0.9082(16) 0.359(3) 0.5041(14) 0.100(9) Uani 0.33 1 d D U P L 1
H553 H 0.921591 0.377398 0.531558 0.120 Uiso 0.33 1 calc R U P L 1
C554 C 0.8958(13) 0.271(3) 0.4972(12) 0.090(8) Uani 0.33 1 d D U P L 1
H554 H 0.903800 0.225123 0.517716 0.109 Uiso 0.33 1 calc R U P L 1
C555 C 0.8691(14) 0.253(3) 0.4555(12) 0.091(8) Uani 0.33 1 d D U P L 1
C556 C 0.8577(13) 0.327(2) 0.4290(12) 0.096(8) Uani 0.33 1 d D U P L 1
N557 N 0.8303(10) 0.297(2) 0.3922(11) 0.093(7) Uani 0.33 1 d D U P L 1
C558 C 0.8233(11) 0.208(2) 0.3980(11) 0.087(7) Uani 0.33 1 d D U P L 1
C559 C 0.8442(13) 0.179(2) 0.4349(12) 0.088(7) Uani 0.33 1 d D U P L 1
C560 C 0.8372(14) 0.082(3) 0.4399(14) 0.096(8) Uani 0.33 1 d D U P L 1
H56A H 0.826682 0.072505 0.462497 0.115 Uiso 0.33 1 calc R U P L 1
H56B H 0.861622 0.046084 0.445526 0.115 Uiso 0.33 1 calc R U P L 1
C561 C 0.8068(13) 0.056(3) 0.3985(14) 0.097(8) Uani 0.33 1 d D U P L 1
H56C H 0.780807 0.046737 0.401599 0.116 Uiso 0.33 1 calc R U P L 1
H56D H 0.814582 -0.001948 0.388721 0.116 Uiso 0.33 1 calc R U P L 1
C562 C 0.8041(10) 0.136(3) 0.3660(12) 0.098(8) Uani 0.33 1 d D U P L 1
C563 C 0.8179(16) 0.355(3) 0.3559(14) 0.100(13) Uani 0.33 1 d D U P L 1
H56E H 0.828651 0.416228 0.363138 0.151 Uiso 0.33 1 calc R U P L 1
H56F H 0.827614 0.329338 0.334999 0.151 Uiso 0.33 1 calc R U P L 1
H56G H 0.789190 0.357926 0.345069 0.151 Uiso 0.33 1 calc R U P L 1
C564 C 0.7593(11) 0.158(4) 0.3402(15) 0.101(9) Uani 0.33 1 d D U P L 1
H564 H 0.742322 0.172202 0.355151 0.121 Uiso 0.33 1 calc R U P L 1
C565 C 0.8273(17) 0.122(5) 0.3386(18) 0.124(16) Uani 0.33 1 d D U P L 1
H56H H 0.814587 0.074940 0.318242 0.186 Uiso 0.33 1 calc R U P L 1
H56I H 0.828828 0.178717 0.324694 0.186 Uiso 0.33 1 calc R U P L 1
H56J H 0.853854 0.101396 0.354742 0.186 Uiso 0.33 1 calc R U P L 1
C566 C 0.7449(16) 0.159(6) 0.3023(17) 0.107(14) Uani 0.33 1 d D U P L 1
H56K H 0.760833 0.144793 0.286300 0.128 Uiso 0.33 1 calc R U P L 1
H56L H 0.717864 0.172495 0.289378 0.128 Uiso 0.33 1 calc R U P L 1
C601 C 0.9544(18) 0.141(3) 0.9089(18) 0.14(2) Uani 0.5 1 d D U P M 2
H601 H 0.934370 0.135071 0.920642 0.170 Uiso 0.5 1 calc R U P M 2
C602 C 0.978(2) 0.214(4) 0.917(2) 0.19(3) Uani 0.5 1 d D U P M 2
H602 H 0.976232 0.258810 0.935858 0.227 Uiso 0.5 1 calc R U P M 2
C603 C 1.0052(15) 0.224(4) 0.8949(18) 0.17(3) Uani 0.5 1 d D U P M 2
H603 H 1.023028 0.273708 0.902331 0.201 Uiso 0.5 1 calc R U P M 2
C604 C 1.0076(12) 0.168(3) 0.8647(15) 0.14(2) Uani 0.5 1 d D U P M 2
H604 H 1.023920 0.180635 0.849001 0.165 Uiso 0.5 1 calc R U P M 2
C605 C 0.9833(9) 0.086(2) 0.8582(9) 0.108(14) Uani 0.5 1 d D U P M 2
C606 C 0.9602(14) 0.073(2) 0.8829(12) 0.103(13) Uani 0.5 1 d D U P M 2
N607 N 0.9437(11) -0.014(2) 0.8746(11) 0.087(10) Uani 0.5 1 d D U P M 2
C608 C 0.9559(9) -0.051(2) 0.8447(10) 0.072(8) Uani 0.5 1 d D U P M 2
C609 C 0.9804(9) 0.003(2) 0.8352(9) 0.083(10) Uani 0.5 1 d D U P M 2
C610 C 0.9922(10) -0.037(3) 0.8023(10) 0.098(13) Uani 0.5 1 d D U P M 2
H61A H 1.021137 -0.037198 0.809655 0.118 Uiso 0.5 1 calc R U P M 2
H61B H 0.980434 -0.003815 0.776358 0.118 Uiso 0.5 1 calc R U P M 2
C611 C 0.9762(13) -0.136(3) 0.7986(13) 0.129(17) Uani 0.5 1 d D U P M 2
H61C H 0.998190 -0.179854 0.809328 0.155 Uiso 0.5 1 calc R U P M 2
H61D H 0.961968 -0.151257 0.769592 0.155 Uiso 0.5 1 calc R U P M 2
C612 C 0.9470(9) -0.144(2) 0.8246(10) 0.102(13) Uani 0.5 1 d D U P M 2
C613 C 0.9203(15) -0.054(4) 0.8974(16) 0.107(17) Uani 0.5 1 d D U P M 2
H61E H 0.916767 -0.008672 0.916714 0.160 Uiso 0.5 1 calc R U P M 2
H61F H 0.894543 -0.071795 0.878318 0.160 Uiso 0.5 1 calc R U P M 2
H61G H 0.933822 -0.107271 0.912480 0.160 Uiso 0.5 1 calc R U P M 2
C614 C 0.9585(14) -0.226(3) 0.8571(17) 0.15(2) Uani 0.5 1 d D U P M 2
H614 H 0.985168 -0.230441 0.874384 0.178 Uiso 0.5 1 calc R U P M 2
C615 C 0.9049(10) -0.150(3) 0.8010(18) 0.19(4) Uani 0.5 1 d D U P M 2
H61H H 0.899150 -0.210440 0.788022 0.287 Uiso 0.5 1 calc R U P M 2
H61I H 0.889632 -0.141900 0.819243 0.287 Uiso 0.5 1 calc R U P M 2
H61J H 0.897781 -0.103068 0.779821 0.287 Uiso 0.5 1 calc R U P M 2
C616 C 0.9353(19) -0.285(3) 0.8613(14) 0.16(3) Uani 0.5 1 d D U P M 2
H61K H 0.908383 -0.283426 0.844615 0.187 Uiso 0.5 1 calc R U P M 2
H61L H 0.944463 -0.331751 0.881277 0.187 Uiso 0.5 1 calc R U P M 2
C90A C 0.9268(19) -0.192(6) 0.839(2) 0.13(2) Uani 0.33 1 d D U P N 1
H90A H 0.918368 -0.162081 0.860528 0.155 Uiso 0.33 1 calc R U P N 1
H90B H 0.916131 -0.254557 0.835000 0.155 Uiso 0.33 1 calc R U P N 1
C90B C 0.9721(19) -0.194(4) 0.852(3) 0.12(2) Uani 0.33 1 d D U P N 1
H90C H 0.980432 -0.222867 0.831050 0.142 Uiso 0.33 1 calc R U P N 1
H90D H 0.983402 -0.227995 0.878234 0.142 Uiso 0.33 1 calc R U P N 1
C90C C 0.986(2) -0.093(5) 0.858(3) 0.13(2) Uani 0.33 1 d D U P N 1
H90E H 0.972374 -0.059752 0.874580 0.157 Uiso 0.33 1 calc R U P N 1
H90F H 1.014581 -0.090043 0.873192 0.157 Uiso 0.33 1 calc R U P N 1
C90D C 0.976(3) -0.050(6) 0.816(3) 0.18(3) Uani 0.33 1 d D U P N 1
H90G H 1.000038 -0.041667 0.808614 0.218 Uiso 0.33 1 calc R U P N 1
H90H H 0.963159 0.009703 0.814655 0.218 Uiso 0.33 1 calc R U P N 1
C90E C 0.948(3) -0.117(8) 0.785(2) 0.19(3) Uani 0.33 1 d D U P N 1
H90I H 0.938389 -0.088977 0.757331 0.227 Uiso 0.33 1 calc R U P N 1
H90J H 0.961598 -0.173794 0.783626 0.227 Uiso 0.33 1 calc R U P N 1
C90F C 0.912(2) -0.137(8) 0.799(3) 0.14(2) Uani 0.33 1 d D U P N 1
H90K H 0.892546 -0.172545 0.777507 0.168 Uiso 0.33 1 calc R U P N 1
H90L H 0.900201 -0.079263 0.803052 0.168 Uiso 0.33 1 calc R U P N 1
C91A C 0.9270(13) 0.406(5) 0.3478(18) 0.18(2) Uani 0.5 1 d D U P O 2
H91A H 0.925072 0.343639 0.357948 0.219 Uiso 0.5 1 calc R U P O 2
H91B H 0.902099 0.438130 0.344345 0.219 Uiso 0.5 1 calc R U P O 2
C91B C 0.9341(19) 0.401(8) 0.3063(17) 0.23(3) Uani 0.5 1 d D U P O 2
H91C H 0.926980 0.459503 0.291783 0.277 Uiso 0.5 1 calc R U P O 2
H91D H 0.917122 0.352781 0.289054 0.277 Uiso 0.5 1 calc R U P O 2
C91C C 0.9779(19) 0.379(8) 0.3132(19) 0.20(3) Uani 0.5 1 d D U P O 2
H91E H 0.993809 0.434730 0.316739 0.236 Uiso 0.5 1 calc R U P O 2
H91F H 0.980761 0.342596 0.290276 0.236 Uiso 0.5 1 calc R U P O 2
C91D C 0.990(2) 0.321(5) 0.354(2) 0.20(3) Uani 0.5 1 d D U P O 2
H91G H 0.968592 0.278452 0.353720 0.242 Uiso 0.5 1 calc R U P O 2
H91H H 1.014039 0.285374 0.357314 0.242 Uiso 0.5 1 calc R U P O 2
C91E C 0.9971(15) 0.392(6) 0.3888(17) 0.19(3) Uani 0.5 1 d D U P O 2
H91I H 1.000728 0.360388 0.414970 0.230 Uiso 0.5 1 calc R U P O 2
H91J H 1.021225 0.427013 0.391635 0.230 Uiso 0.5 1 calc R U P O 2
C91F C 0.962(2) 0.457(5) 0.379(2) 0.21(3) Uani 0.5 1 d D U P O 2
H91K H 0.967290 0.514975 0.367197 0.246 Uiso 0.5 1 calc R U P O 2
H91L H 0.955751 0.471839 0.404209 0.246 Uiso 0.5 1 calc R U P O 2
C92A C 0.8615(16) 0.183(3) 0.4543(19) 0.19(2) Uani 0.5 1 d D U P P 2
H92A H 0.833859 0.163833 0.448081 0.223 Uiso 0.5 1 calc R U P P 2
H92B H 0.871955 0.151323 0.434923 0.223 Uiso 0.5 1 calc R U P P 2
C92B C 0.8853(15) 0.156(3) 0.4977(19) 0.17(2) Uani 0.5 1 d D U P P 2
H92C H 0.866209 0.131338 0.509862 0.200 Uiso 0.5 1 calc R U P P 2
H92D H 0.901731 0.103501 0.495352 0.200 Uiso 0.5 1 calc R U P P 2
C92C C 0.9119(18) 0.219(4) 0.5291(18) 0.19(2) Uani 0.5 1 d D U P P 2
H92E H 0.937923 0.188750 0.540095 0.225 Uiso 0.5 1 calc R U P P 2
H92F H 0.901495 0.223129 0.552008 0.225 Uiso 0.5 1 calc R U P P 2
C92D C 0.9185(19) 0.315(4) 0.517(2) 0.19(2) Uani 0.5 1 d D U P P 2
H92G H 0.946977 0.328419 0.527250 0.233 Uiso 0.5 1 calc R U P P 2
H92H H 0.905352 0.358317 0.529800 0.233 Uiso 0.5 1 calc R U P P 2
C92E C 0.903(2) 0.329(5) 0.471(2) 0.22(3) Uani 0.5 1 d D U P P 2
H92I H 0.900615 0.395330 0.464907 0.267 Uiso 0.5 1 calc R U P P 2
H92J H 0.922247 0.304373 0.458889 0.267 Uiso 0.5 1 calc R U P P 2
C92F C 0.8633(17) 0.285(4) 0.449(2) 0.19(2) Uani 0.5 1 d D U P P 2
H92K H 0.855829 0.298331 0.419240 0.228 Uiso 0.5 1 calc R U P P 2
H92L H 0.843551 0.314105 0.458752 0.228 Uiso 0.5 1 calc R U P P 2
C93A C 0.7195(17) 0.424(5) 0.809(2) 0.12(2) Uani 0.33 1 d D U P Q 2
H93A H 0.702883 0.387815 0.820828 0.147 Uiso 0.33 1 calc R U P Q 2
H93B H 0.702439 0.446550 0.781930 0.147 Uiso 0.33 1 calc R U P Q 2
C93B C 0.7363(18) 0.505(5) 0.8367(18) 0.085(14) Uani 0.33 1 d D U P Q 2
H93C H 0.737224 0.490682 0.864810 0.102 Uiso 0.33 1 calc R U P Q 2
H93D H 0.718869 0.558294 0.827001 0.102 Uiso 0.33 1 calc R U P Q 2
C93C C 0.778(2) 0.530(6) 0.837(2) 0.12(2) Uani 0.33 1 d D U P Q 2
H93E H 0.783522 0.593953 0.845666 0.147 Uiso 0.33 1 calc R U P Q 2
H93F H 0.797318 0.491083 0.857749 0.147 Uiso 0.33 1 calc R U P Q 2
C93D C 0.782(3) 0.515(5) 0.795(2) 0.12(2) Uani 0.33 1 d D U P Q 2
H93G H 0.807748 0.537664 0.795654 0.147 Uiso 0.33 1 calc R U P Q 2
H93H H 0.761259 0.550511 0.774476 0.147 Uiso 0.33 1 calc R U P Q 2
C93E C 0.778(3) 0.413(5) 0.784(3) 0.17(3) Uani 0.33 1 d D U P Q 2
H93I H 0.766935 0.407392 0.753873 0.199 Uiso 0.33 1 calc R U P Q 2
H93J H 0.803978 0.384885 0.793548 0.199 Uiso 0.33 1 calc R U P Q 2
C93F C 0.751(3) 0.362(4) 0.803(3) 0.14(2) Uani 0.33 1 d D U P Q 2
H93K H 0.737780 0.310804 0.784427 0.174 Uiso 0.33 1 calc R U P Q 2
H93L H 0.766792 0.335473 0.829371 0.174 Uiso 0.33 1 calc R U P Q 2
C94A C 0.883(4) 1.079(10) 0.930(3) 0.15(2) Uani 0.25 1 d D U P R 1
H94A H 0.901920 1.033225 0.926628 0.182 Uiso 0.25 1 calc R U P R 1
H94B H 0.876082 1.120045 0.905882 0.182 Uiso 0.25 1 calc R U P R 1
C94B C 0.845(4) 1.029(7) 0.930(4) 0.15(2) Uani 0.25 1 d D U P R 1
H94C H 0.832716 0.998039 0.903689 0.177 Uiso 0.25 1 calc R U P R 1
H94D H 0.852432 0.981958 0.951986 0.177 Uiso 0.25 1 calc R U P R 1
C94C C 0.817(3) 1.097(10) 0.938(4) 0.15(2) Uani 0.25 1 d D U P R 1
H94E H 0.792886 1.064968 0.938568 0.181 Uiso 0.25 1 calc R U P R 1
H94F H 0.808595 1.142202 0.915427 0.181 Uiso 0.25 1 calc R U P R 1
C94D C 0.835(3) 1.148(9) 0.979(4) 0.15(2) Uani 0.25 1 d D U P R 1
H94G H 0.833434 1.214647 0.974025 0.181 Uiso 0.25 1 calc R U P R 1
H94H H 0.820993 1.133072 0.997743 0.181 Uiso 0.25 1 calc R U P R 1
C94E C 0.879(4) 1.121(8) 0.999(3) 0.15(2) Uani 0.25 1 d D U P R 1
H94I H 0.880481 1.057058 1.007672 0.180 Uiso 0.25 1 calc R U P R 1
H94J H 0.890884 1.159484 1.023362 0.180 Uiso 0.25 1 calc R U P R 1
C94F C 0.902(3) 1.134(9) 0.969(4) 0.15(2) Uani 0.25 1 d D U P R 1
H94K H 0.929299 1.113006 0.982573 0.185 Uiso 0.25 1 calc R U P R 1
H94L H 0.902466 1.198902 0.962310 0.185 Uiso 0.25 1 calc R U P R 1
C98A C 0.777(5) 0.141(10) 0.712(3) 0.19(4) Uani 0.25 1 d D U P S 2
H98A H 0.804996 0.135768 0.716197 0.230 Uiso 0.25 1 calc R U P S 2
H98B H 0.763661 0.174344 0.686534 0.230 Uiso 0.25 1 calc R U P S 2
C98B C 0.771(4) 0.192(6) 0.748(4) 0.15(3) Uani 0.25 1 d D U P S 2
H98C H 0.742964 0.189118 0.746160 0.180 Uiso 0.25 1 calc R U P S 2
H98D H 0.778309 0.256346 0.747689 0.180 Uiso 0.25 1 calc R U P S 2
C98C C 0.796(3) 0.149(8) 0.789(3) 0.16(3) Uani 0.25 1 d D U P S 2
H98E H 0.787049 0.170848 0.811408 0.186 Uiso 0.25 1 calc R U P S 2
H98F H 0.823895 0.168276 0.795685 0.186 Uiso 0.25 1 calc R U P S 2
C98D C 0.794(3) 0.045(7) 0.787(3) 0.15(3) Uani 0.25 1 d D U P S 2
H98G H 0.793270 0.018939 0.812941 0.177 Uiso 0.25 1 calc R U P S 2
H98H H 0.816455 0.019206 0.780800 0.177 Uiso 0.25 1 calc R U P S 2
C98E C 0.755(4) 0.021(8) 0.752(4) 0.19(4) Uani 0.25 1 d D U P S 2
H98I H 0.733108 0.054702 0.755819 0.226 Uiso 0.25 1 calc R U P S 2
H98J H 0.749769 -0.045175 0.752805 0.226 Uiso 0.25 1 calc R U P S 2
C98F C 0.758(5) 0.045(9) 0.710(3) 0.20(4) Uani 0.25 1 d D U P S 2
H98K H 0.732107 0.044005 0.688791 0.235 Uiso 0.25 1 calc R U P S 2
H98L H 0.775136 -0.000315 0.702586 0.235 Uiso 0.25 1 calc R U P S 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
Zn1 N101 2.056(17) . ?
Zn1 N261 2.070(18) 3_444 ?
Zn1 I12 2.535(19) . ?
Zn1 I11 2.560(16) . ?
Zn1A N261 2.09(2) 3_444 ?
Zn1A N101 2.12(2) . ?
Zn1A I13 2.48(3) . ?
Zn1A I14 2.54(3) . ?
Zn2 N111 2.13(2) . ?
Zn2 N151 2.18(3) 3_445 ?
Zn2 I21 2.50(3) . ?
Zn2 I22 2.55(2) . ?
Zn2A N111 1.97(2) . ?
Zn2A N151 2.06(3) 3_445 ?
Zn2A I24 2.553(16) . ?
Zn2A I23 2.60(2) . ?
Zn3 N141 2.043(13) . ?
Zn3 N121 2.082(15) . ?
Zn3 I33 2.413(15) . ?
Zn3 I34 2.542(8) . ?
Zn3 I32 2.576(8) . ?
Zn3 I31 2.612(8) . ?
Zn4 N161 2.046(14) . ?
Zn4 N201 2.094(15) . ?
Zn4 I41 2.511(7) . ?
Zn4 I42 2.512(7) . ?
Zn4A N201 1.96(2) . ?
Zn4A N161 2.09(2) . ?
Zn4A I43 2.46(2) . ?
Zn4A I44 2.63(2) . ?
Zn5 N251 2.11(3) 3_545 ?
Zn5 N211 2.11(3) . ?
Zn5 I51 2.39(2) . ?
Zn5 I52 2.57(3) . ?
Zn5A N211 2.03(2) . ?
Zn5A N251 2.04(2) 3_545 ?
Zn5A I54 2.53(2) . ?
Zn5A I53 2.68(2) . ?
Zn6 N241 2.058(16) . ?
Zn6 N221 2.068(13) . ?
Zn6 I62 2.525(6) . ?
Zn6 I61 2.557(7) . ?
Zn6A N241 2.04(2) . ?
Zn6A N221 2.24(2) . ?
Zn6A I63 2.505(19) . ?
Zn6A I64 2.53(3) . ?
N101 C102 1.30(3) . ?
N101 C106 1.32(2) . ?
C102 C103 1.40(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.37(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.35(2) . ?
C104 C131 1.510(18) . ?
C105 C106 1.47(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
N111 C112 1.23(3) . ?
N111 C116 1.30(3) . ?
C112 C113 1.39(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.38(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.35(2) . ?
C114 C133 1.50(2) . ?
C115 C116 1.40(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C122 1.30(2) . ?
N121 C126 1.38(2) . ?
C122 C123 1.41(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.39(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.37(2) . ?
C124 C135 1.49(2) . ?
C125 C126 1.38(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 N132 1.298(19) . ?
C131 N136 1.32(2) . ?
N132 C133 1.35(2) . ?
C133 N134 1.35(2) . ?
N134 C135 1.32(2) . ?
C135 N136 1.37(2) . ?
N141 C142 1.35(2) . ?
N141 C146 1.37(3) . ?
C142 C143 1.41(3) . ?
C142 H142 0.9500 . ?
C143 C144 1.40(3) . ?
C143 H143 0.9500 . ?
C144 C145 1.38(2) . ?
C144 C171 1.49(2) . ?
C145 C146 1.36(2) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
N151 C156 1.29(3) . ?
N151 C152 1.30(3) . ?
C152 C153 1.38(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.41(2) . ?
C153 H153 0.9500 . ?
C154 C155 1.38(3) . ?
C154 C173 1.47(3) . ?
C155 C156 1.38(3) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N161 C166 1.32(2) . ?
N161 C162 1.36(2) . ?
C162 C163 1.40(2) . ?
C162 H162 0.9500 . ?
C163 C164 1.40(2) . ?
C163 H163 0.9500 . ?
C164 C165 1.41(3) . ?
C164 C175 1.45(2) . ?
C165 C166 1.37(2) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C171 N172 1.32(2) . ?
C171 N176 1.35(2) . ?
N172 C173 1.31(2) . ?
C173 N174 1.34(2) . ?
N174 C175 1.33(2) . ?
C175 N176 1.35(2) . ?
N201 C202 1.34(2) . ?
N201 C206 1.34(3) . ?
C202 C203 1.36(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.37(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.39(2) . ?
C204 C231 1.48(2) . ?
C205 C206 1.28(3) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
N211 C216 1.32(2) . ?
N211 C212 1.37(2) . ?
C212 C213 1.34(2) . ?
C212 H212 0.9500 . ?
C213 C214 1.37(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.41(2) . ?
C214 C233 1.47(2) . ?
C215 C216 1.38(3) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N221 C226 1.28(3) . ?
N221 C222 1.29(3) . ?
C222 C223 1.38(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.32(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.36(3) . ?
C224 C235 1.45(2) . ?
C225 C226 1.39(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 N232 1.33(2) . ?
C231 N236 1.341(19) . ?
N232 C233 1.32(2) . ?
C233 N234 1.35(2) . ?
N234 C235 1.35(2) . ?
C235 N236 1.32(2) . ?
N241 C242 1.36(2) . ?
N241 C246 1.36(3) . ?
C242 C243 1.34(3) . ?
C242 H242 0.9500 . ?
C243 C244 1.38(3) . ?
C243 H243 0.9500 . ?
C244 C245 1.38(2) . ?
C244 C271 1.47(2) . ?
C245 C246 1.37(3) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
N251 C252 1.28(2) . ?
N251 C256 1.33(2) . ?
C252 C253 1.41(2) . ?
C252 H252 0.9500 . ?
C253 C254 1.38(2) . ?
C253 H253 0.9500 . ?
C254 C255 1.39(2) . ?
C254 C273 1.49(2) . ?
C255 C256 1.36(2) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N261 C266 1.30(3) . ?
N261 C262 1.354(19) . ?
C262 C263 1.38(2) . ?
C262 H262 0.9500 . ?
C263 C264 1.37(2) . ?
C263 H263 0.9500 . ?
C264 C265 1.37(2) . ?
C264 C275 1.511(18) . ?
C265 C266 1.37(2) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C271 N276 1.33(2) . ?
C271 N272 1.35(2) . ?
N272 C273 1.35(2) . ?
C273 N274 1.32(2) . ?
N274 C275 1.32(2) . ?
C275 N276 1.33(2) . ?
C301 C302 1.33(3) . ?
C301 C306 1.41(3) . ?
C301 H301 0.9500 . ?
C302 C303 1.44(3) . ?
C302 H302 0.9500 . ?
C303 C304 1.36(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.47(3) . ?
C304 H304 0.9500 . ?
C305 C306 1.39(3) . ?
C305 C309 1.43(3) . ?
C306 N307 1.42(3) . ?
N307 C308 1.36(2) . ?
N307 C313 1.47(2) . ?
C308 C309 1.32(3) . ?
C308 C312 1.52(3) . ?
C309 C310 1.47(3) . ?
C310 C311 1.55(3) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.61(3) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 C315 1.47(3) . ?
C312 C314 1.61(4) . ?
C313 H31E 0.9800 . ?
C313 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C314 C316 1.24(4) . ?
C314 H314 0.9500 . ?
C315 H31H 0.9800 . ?
C315 H31I 0.9800 . ?
C315 H31J 0.9800 . ?
C316 H31K 0.9500 . ?
C316 H31L 0.9500 . ?
C351 C352 1.34(4) . ?
C351 C356 1.40(3) . ?
C351 H351 0.9500 . ?
C352 C353 1.45(3) . ?
C352 H352 0.9500 . ?
C353 C354 1.37(4) . ?
C353 H353 0.9500 . ?
C354 C355 1.46(3) . ?
C354 H354 0.9500 . ?
C355 C356 1.40(3) . ?
C355 C359 1.43(3) . ?
C356 N357 1.40(3) . ?
N357 C358 1.36(2) . ?
N357 C363 1.46(3) . ?
C358 C359 1.32(3) . ?
C358 C362 1.52(3) . ?
C359 C360 1.47(3) . ?
C360 C361 1.55(4) . ?
C360 H36A 0.9900 . ?
C360 H36B 0.9900 . ?
C361 C362 1.62(3) . ?
C361 H36C 0.9900 . ?
C361 H36D 0.9900 . ?
C362 C365 1.47(3) . ?
C362 C364 1.60(4) . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
C364 C366 1.25(4) . ?
C364 H364 0.9500 . ?
C365 H36H 0.9800 . ?
C365 H36I 0.9800 . ?
C365 H36J 0.9800 . ?
C366 H36K 0.9500 . ?
C366 H36L 0.9500 . ?
C401 C402 1.34(4) . ?
C401 C406 1.40(3) . ?
C401 H401 0.9500 . ?
C402 C403 1.45(3) . ?
C402 H402 0.9500 . ?
C403 C404 1.37(4) . ?
C403 H403 0.9500 . ?
C404 C405 1.45(3) . ?
C404 H404 0.9500 . ?
C405 C406 1.40(3) . ?
C405 C409 1.43(3) . ?
C406 N407 1.41(3) . ?
N407 C408 1.36(2) . ?
N407 C413 1.46(3) . ?
C408 C409 1.32(3) . ?
C408 C412 1.52(3) . ?
C409 C410 1.47(3) . ?
C410 C411 1.55(4) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.62(3) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C412 C415 1.46(3) . ?
C412 C414 1.61(4) . ?
C413 H41E 0.9800 . ?
C413 H41F 0.9800 . ?
C413 H41G 0.9800 . ?
C414 C416 1.25(4) . ?
C414 H414 0.9500 . ?
C415 H41H 0.9800 . ?
C415 H41I 0.9800 . ?
C415 H41J 0.9800 . ?
C416 H41K 0.9500 . ?
C416 H41L 0.9500 . ?
C451 C452 1.33(3) . ?
C451 C456 1.40(3) . ?
C451 H451 0.9500 . ?
C452 C453 1.44(4) . ?
C452 H452 0.9500 . ?
C453 C454 1.36(4) . ?
C453 H453 0.9500 . ?
C454 C455 1.47(3) . ?
C454 H454 0.9500 . ?
C455 C456 1.39(3) . ?
C455 C459 1.44(3) . ?
C456 N457 1.40(3) . ?
N457 C458 1.37(2) . ?
N457 C463 1.46(3) . ?
C458 C459 1.32(3) . ?
C458 C462 1.51(3) . ?
C459 C460 1.46(3) . ?
C460 C461 1.54(3) . ?
C460 H46A 0.9900 . ?
C460 H46B 0.9900 . ?
C461 C462 1.61(3) . ?
C461 H46C 0.9900 . ?
C461 H46D 0.9900 . ?
C462 C465 1.46(3) . ?
C462 C464 1.62(4) . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C463 H46G 0.9800 . ?
C464 C466 1.22(4) . ?
C464 H464 0.9500 . ?
C465 H46H 0.9800 . ?
C465 H46I 0.9800 . ?
C465 H46J 0.9800 . ?
C466 H46K 0.9500 . ?
C466 H46L 0.9500 . ?
C501 C502 1.33(3) . ?
C501 C506 1.41(3) . ?
C501 H501 0.9500 . ?
C502 C503 1.45(3) . ?
C502 H502 0.9500 . ?
C503 C504 1.36(4) . ?
C503 H503 0.9500 . ?
C504 C505 1.46(3) . ?
C504 H504 0.9500 . ?
C505 C506 1.39(3) . ?
C505 C509 1.44(3) . ?
C506 N507 1.40(3) . ?
N507 C508 1.37(3) . ?
N507 C513 1.46(3) . ?
C508 C509 1.32(3) . ?
C508 C512 1.53(3) . ?
C509 C510 1.49(3) . ?
C510 C511 1.54(4) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 C512 1.59(3) . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C512 C515 1.47(3) . ?
C512 C514 1.61(4) . ?
C513 H51E 0.9800 . ?
C513 H51F 0.9800 . ?
C513 H51G 0.9800 . ?
C514 C516 1.25(4) . ?
C514 H514 0.9500 . ?
C515 H51H 0.9800 . ?
C515 H51I 0.9800 . ?
C515 H51J 0.9800 . ?
C516 H51K 0.9500 . ?
C516 H51L 0.9500 . ?
C551 C552 1.33(4) . ?
C551 C556 1.40(3) . ?
C551 H551 0.9500 . ?
C552 C553 1.45(4) . ?
C552 H552 0.9500 . ?
C553 C554 1.37(4) . ?
C553 H553 0.9500 . ?
C554 C555 1.47(3) . ?
C554 H554 0.9500 . ?
C555 C556 1.40(3) . ?
C555 C559 1.44(3) . ?
C556 N557 1.40(3) . ?
N557 C558 1.36(3) . ?
N557 C563 1.46(3) . ?
C558 C559 1.32(3) . ?
C558 C562 1.52(3) . ?
C559 C560 1.46(3) . ?
C560 C561 1.54(4) . ?
C560 H56A 0.9900 . ?
C560 H56B 0.9900 . ?
C561 C562 1.61(3) . ?
C561 H56C 0.9900 . ?
C561 H56D 0.9900 . ?
C562 C565 1.48(3) . ?
C562 C564 1.60(4) . ?
C563 H56E 0.9800 . ?
C563 H56F 0.9800 . ?
C563 H56G 0.9800 . ?
C564 C566 1.24(4) . ?
C564 H564 0.9500 . ?
C565 H56H 0.9800 . ?
C565 H56I 0.9800 . ?
C565 H56J 0.9800 . ?
C566 H56K 0.9500 . ?
C566 H56L 0.9500 . ?
C601 C602 1.34(4) . ?
C601 C606 1.40(3) . ?
C601 H601 0.9500 . ?
C602 C603 1.44(4) . ?
C602 H602 0.9500 . ?
C603 C604 1.36(4) . ?
C603 H603 0.9500 . ?
C604 C605 1.46(3) . ?
C604 H604 0.9500 . ?
C605 C606 1.40(3) . ?
C605 C609 1.44(3) . ?
C606 N607 1.40(3) . ?
N607 C608 1.37(2) . ?
N607 C613 1.46(3) . ?
C608 C609 1.31(3) . ?
C608 C612 1.52(3) . ?
C609 C610 1.47(3) . ?
C610 C611 1.55(4) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 C612 1.61(3) . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C612 C615 1.47(3) . ?
C612 C614 1.61(4) . ?
C613 H61E 0.9800 . ?
C613 H61F 0.9800 . ?
C613 H61G 0.9800 . ?
C614 C616 1.25(4) . ?
C614 H614 0.9500 . ?
C615 H61H 0.9800 . ?
C615 H61I 0.9800 . ?
C615 H61J 0.9800 . ?
C616 H61K 0.9500 . ?
C616 H61L 0.9500 . ?
C90A C90B 1.54(3) . ?
C90A C90F 1.55(3) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90B C90C 1.55(3) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C90C C90D 1.54(3) . ?
C90C H90E 0.9900 . ?
C90C H90F 0.9900 . ?
C90D C90E 1.54(3) . ?
C90D H90G 0.9900 . ?
C90D H90H 0.9900 . ?
C90E C90F 1.54(3) . ?
C90E H90I 0.9900 . ?
C90E H90J 0.9900 . ?
C90F H90K 0.9900 . ?
C90F H90L 0.9900 . ?
C91A C91B 1.55(3) . ?
C91A C91F 1.55(3) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C91B C91C 1.56(3) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C91C C91D 1.58(3) . ?
C91C H91E 0.9900 . ?
C91C H91F 0.9900 . ?
C91D C91E 1.55(3) . ?
C91D H91G 0.9900 . ?
C91D H91H 0.9900 . ?
C91E C91F 1.54(3) . ?
C91E H91I 0.9900 . ?
C91E H91J 0.9900 . ?
C91F H91K 0.9900 . ?
C91F H91L 0.9900 . ?
C92A C92B 1.51(3) . ?
C92A C92F 1.52(3) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C92B C92C 1.51(3) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C92C C92D 1.52(3) . ?
C92C H92E 0.9900 . ?
C92C H92F 0.9900 . ?
C92D C92E 1.53(3) . ?
C92D H92G 0.9900 . ?
C92D H92H 0.9900 . ?
C92E C92F 1.52(3) . ?
C92E H92I 0.9900 . ?
C92E H92J 0.9900 . ?
C92F H92K 0.9900 . ?
C92F H92L 0.9900 . ?
C93A C93F 1.52(3) . ?
C93A C93B 1.53(3) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C93B C93C 1.54(3) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C93C C93D 1.53(3) . ?
C93C H93E 0.9900 . ?
C93C H93F 0.9900 . ?
C93D C93E 1.54(3) . ?
C93D H93G 0.9900 . ?
C93D H93H 0.9900 . ?
C93E C93F 1.54(3) . ?
C93E H93I 0.9900 . ?
C93E H93J 0.9900 . ?
C93F H93K 0.9900 . ?
C93F H93L 0.9900 . ?
C94A C94F 1.54(3) . ?
C94A C94B 1.55(3) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C94B C94C 1.54(3) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C94C C94D 1.54(3) . ?
C94C H94E 0.9900 . ?
C94C H94F 0.9900 . ?
C94D C94E 1.54(3) . ?
C94D H94G 0.9900 . ?
C94D H94H 0.9900 . ?
C94E C94F 1.54(3) . ?
C94E H94I 0.9900 . ?
C94E H94J 0.9900 . ?
C94F H94K 0.9900 . ?
C94F H94L 0.9900 . ?
C98A C98B 1.53(3) . ?
C98A C98F 1.54(3) . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
C98B C98C 1.54(3) . ?
C98B H98C 0.9900 . ?
C98B H98D 0.9900 . ?
C98C C98D 1.54(3) . ?
C98C H98E 0.9900 . ?
C98C H98F 0.9900 . ?
C98D C98E 1.54(3) . ?
C98D H98G 0.9900 . ?
C98D H98H 0.9900 . ?
C98E C98F 1.54(3) . ?
C98E H98I 0.9900 . ?
C98E H98J 0.9900 . ?
C98F H98K 0.9900 . ?
C98F H98L 0.9900 . ?

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
N101 Zn1 N261 103.3(8) . 3_444 ?
N101 Zn1 I12 107.9(7) . . ?
N261 Zn1 I12 104.3(9) 3_444 . ?
N101 Zn1 I11 112.1(9) . . ?
N261 Zn1 I11 105.8(7) 3_444 . ?
I12 Zn1 I11 121.6(5) . . ?
N261 Zn1A N101 100.2(10) 3_444 . ?
N261 Zn1A I13 105.9(12) 3_444 . ?
N101 Zn1A I13 101.7(12) . . ?
N261 Zn1A I14 109.6(12) 3_444 . ?
N101 Zn1A I14 108.2(11) . . ?
I13 Zn1A I14 127.7(10) . . ?
N111 Zn2 N151 97.5(12) . 3_445 ?
N111 Zn2 I21 105.0(11) . . ?
N151 Zn2 I21 110.0(9) 3_445 . ?
N111 Zn2 I22 110.8(10) . . ?
N151 Zn2 I22 109.7(11) 3_445 . ?
I21 Zn2 I22 121.2(10) . . ?
N111 Zn2A N151 106.7(12) . 3_445 ?
N111 Zn2A I24 109.0(10) . . ?
N151 Zn2A I24 105.2(9) 3_445 . ?
N111 Zn2A I23 108.2(9) . . ?
N151 Zn2A I23 109.5(9) 3_445 . ?
I24 Zn2A I23 117.8(7) . . ?
N141 Zn3 N121 101.1(6) . . ?
N141 Zn3 I33 108.6(5) . . ?
N121 Zn3 I33 109.6(5) . . ?
N141 Zn3 I34 103.8(6) . . ?
N121 Zn3 I34 106.9(6) . . ?
I33 Zn3 I34 124.3(3) . . ?
N141 Zn3 I32 109.1(5) . . ?
N121 Zn3 I32 107.1(6) . . ?
N141 Zn3 I31 108.6(5) . . ?
N121 Zn3 I31 106.6(5) . . ?
I32 Zn3 I31 122.3(3) . . ?
N161 Zn4 N201 101.3(6) . . ?
N161 Zn4 I41 104.2(6) . . ?
N201 Zn4 I41 107.3(5) . . ?
N161 Zn4 I42 107.2(6) . . ?
N201 Zn4 I42 111.0(5) . . ?
I41 Zn4 I42 123.4(3) . . ?
N201 Zn4A N161 104.6(11) . . ?
N201 Zn4A I43 113.4(8) . . ?
N161 Zn4A I43 115.4(11) . . ?
N201 Zn4A I44 98.4(10) . . ?
N161 Zn4A I44 96.2(9) . . ?
I43 Zn4A I44 125.5(11) . . ?
N251 Zn5 N211 98.5(11) 3_545 . ?
N251 Zn5 I51 115.4(13) 3_545 . ?
N211 Zn5 I51 107.2(10) . . ?
N251 Zn5 I52 105.1(10) 3_545 . ?
N211 Zn5 I52 105.4(12) . . ?
I51 Zn5 I52 122.3(10) . . ?
N211 Zn5A N251 103.7(9) . 3_545 ?
N211 Zn5A I54 107.4(10) . . ?
N251 Zn5A I54 109.6(9) 3_545 . ?
N211 Zn5A I53 108.1(8) . . ?
N251 Zn5A I53 101.6(10) 3_545 . ?
I54 Zn5A I53 124.6(7) . . ?
N241 Zn6 N221 102.2(6) . . ?
N241 Zn6 I62 109.3(5) . . ?
N221 Zn6 I62 113.1(5) . . ?
N241 Zn6 I61 108.0(5) . . ?
N221 Zn6 I61 105.4(5) . . ?
I62 Zn6 I61 117.6(2) . . ?
N241 Zn6A N221 97.2(9) . . ?
N241 Zn6A I63 116.2(9) . . ?
N221 Zn6A I63 110.5(10) . . ?
N241 Zn6A I64 103.9(10) . . ?
N221 Zn6A I64 104.8(8) . . ?
I63 Zn6A I64 121.1(9) . . ?
C102 N101 C106 120.7(14) . . ?
C102 N101 Zn1 117.3(13) . . ?
C106 N101 Zn1 121.9(13) . . ?
C102 N101 Zn1A 124.4(14) . . ?
C106 N101 Zn1A 114.8(14) . . ?
N101 C102 C103 122.4(18) . . ?
N101 C102 H102 118.8 . . ?
C103 C102 H102 118.8 . . ?
C104 C103 C102 118.5(18) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C105 C104 C103 120.3(14) . . ?
C105 C104 C131 119.5(14) . . ?
C103 C104 C131 119.7(15) . . ?
C104 C105 C106 117.4(15) . . ?
C104 C105 H105 121.3 . . ?
C106 C105 H105 121.3 . . ?
N101 C106 C105 120.1(15) . . ?
N101 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C112 N111 C116 112.8(17) . . ?
C112 N111 Zn2A 127.8(17) . . ?
C116 N111 Zn2A 118.4(16) . . ?
C112 N111 Zn2 125.8(17) . . ?
C116 N111 Zn2 121.4(16) . . ?
N111 C112 C113 130(2) . . ?
N111 C112 H112 115.1 . . ?
C113 C112 H112 115.1 . . ?
C114 C113 C112 116(2) . . ?
C114 C113 H113 122.1 . . ?
C112 C113 H113 122.1 . . ?
C115 C114 C113 115.9(17) . . ?
C115 C114 C133 121.0(15) . . ?
C113 C114 C133 122.6(16) . . ?
C114 C115 C116 119.1(19) . . ?
C114 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
N111 C116 C115 124(2) . . ?
N111 C116 H116 118.1 . . ?
C115 C116 H116 118.1 . . ?
C122 N121 C126 119.3(16) . . ?
C122 N121 Zn3 120.5(13) . . ?
C126 N121 Zn3 120.2(12) . . ?
N121 C122 C123 121.8(15) . . ?
N121 C122 H122 119.1 . . ?
C123 C122 H122 119.1 . . ?
C124 C123 C122 118.0(14) . . ?
C124 C123 H123 121.0 . . ?
C122 C123 H123 121.0 . . ?
C125 C124 C123 120.8(17) . . ?
C125 C124 C135 120.9(15) . . ?
C123 C124 C135 118.3(14) . . ?
C124 C125 C126 117.3(19) . . ?
C124 C125 H125 121.4 . . ?
C126 C125 H125 121.4 . . ?
N121 C126 C125 122.5(17) . . ?
N121 C126 H126 118.7 . . ?
C125 C126 H126 118.8 . . ?
N132 C131 N136 128.9(14) . . ?
N132 C131 C104 115.7(13) . . ?
N136 C131 C104 115.4(13) . . ?
C131 N132 C133 113.5(13) . . ?
N134 C133 N132 125.0(14) . . ?
N134 C133 C114 119.6(14) . . ?
N132 C133 C114 115.3(13) . . ?
C135 N134 C133 114.6(14) . . ?
N134 C135 N136 125.3(15) . . ?
N134 C135 C124 118.3(15) . . ?
N136 C135 C124 116.4(14) . . ?
C131 N136 C135 112.4(13) . . ?
C142 N141 C146 118.3(15) . . ?
C142 N141 Zn3 120.9(13) . . ?
C146 N141 Zn3 120.8(11) . . ?
N141 C142 C143 120.8(18) . . ?
N141 C142 H142 119.6 . . ?
C143 C142 H142 119.6 . . ?
C144 C143 C142 119.4(16) . . ?
C144 C143 H143 120.3 . . ?
C142 C143 H143 120.3 . . ?
C145 C144 C143 118.5(15) . . ?
C145 C144 C171 120.8(16) . . ?
C143 C144 C171 120.7(15) . . ?
C146 C145 C144 119.7(16) . . ?
C146 C145 H145 120.2 . . ?
C144 C145 H145 120.2 . . ?
C145 C146 N141 123.2(15) . . ?
C145 C146 H146 118.4 . . ?
N141 C146 H146 118.4 . . ?
C156 N151 C152 121.0(19) . . ?
C156 N151 Zn2A 121.4(16) . 3 ?
C152 N151 Zn2A 117.6(15) . 3 ?
C156 N151 Zn2 114.0(16) . 3 ?
C152 N151 Zn2 124.9(15) . 3 ?
N151 C152 C153 122.6(18) . . ?
N151 C152 H152 118.7 . . ?
C153 C152 H152 118.7 . . ?
C152 C153 C154 118.9(18) . . ?
C152 C153 H153 120.6 . . ?
C154 C153 H153 120.6 . . ?
C155 C154 C153 115.1(18) . . ?
C155 C154 C173 121.5(15) . . ?
C153 C154 C173 123.3(16) . . ?
C156 C155 C154 121.5(18) . . ?
C156 C155 H155 119.3 . . ?
C154 C155 H155 119.3 . . ?
N151 C156 C155 121(2) . . ?
N151 C156 H156 119.6 . . ?
C155 C156 H156 119.6 . . ?
C166 N161 C162 115.7(15) . . ?
C166 N161 Zn4 120.3(12) . . ?
C162 N161 Zn4 123.9(11) . . ?
C166 N161 Zn4A 125.3(13) . . ?
C162 N161 Zn4A 118.1(12) . . ?
N161 C162 C163 124.5(15) . . ?
N161 C162 H162 117.7 . . ?
C163 C162 H162 117.7 . . ?
C164 C163 C162 116.8(16) . . ?
C164 C163 H163 121.6 . . ?
C162 C163 H163 121.6 . . ?
C163 C164 C165 118.8(15) . . ?
C163 C164 C175 119.3(16) . . ?
C165 C164 C175 121.9(14) . . ?
C166 C165 C164 118.2(15) . . ?
C166 C165 H165 120.9 . . ?
C164 C165 H165 120.9 . . ?
N161 C166 C165 125.8(17) . . ?
N161 C166 H166 117.1 . . ?
C165 C166 H166 117.1 . . ?
N172 C171 N176 124.5(15) . . ?
N172 C171 C144 119.3(15) . . ?
N176 C171 C144 115.9(16) . . ?
C173 N172 C171 114.7(14) . . ?
N172 C173 N174 126.3(16) . . ?
N172 C173 C154 118.3(14) . . ?
N174 C173 C154 115.4(15) . . ?
C175 N174 C173 115.2(15) . . ?
N174 C175 N176 123.3(15) . . ?
N174 C175 C164 117.7(14) . . ?
N176 C175 C164 118.7(15) . . ?
C175 N176 C171 115.9(15) . . ?
C202 N201 C206 115.0(17) . . ?
C202 N201 Zn4A 132.2(16) . . ?
C206 N201 Zn4A 112.8(13) . . ?
C202 N201 Zn4 119.0(15) . . ?
C206 N201 Zn4 126.0(12) . . ?
N201 C202 C203 124(2) . . ?
N201 C202 H202 118.2 . . ?
C203 C202 H202 118.2 . . ?
C202 C203 C204 119.3(18) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 H203 120.3 . . ?
C203 C204 C205 115.3(18) . . ?
C203 C204 C231 120.5(15) . . ?
C205 C204 C231 124.1(15) . . ?
C206 C205 C204 121.9(18) . . ?
C206 C205 H205 119.0 . . ?
C204 C205 H205 119.0 . . ?
C205 C206 N201 124.3(16) . . ?
C205 C206 H206 117.8 . . ?
N201 C206 H206 117.8 . . ?
C216 N211 C212 115.9(14) . . ?
C216 N211 Zn5A 118.7(13) . . ?
C212 N211 Zn5A 125.5(11) . . ?
C216 N211 Zn5 124.7(13) . . ?
C212 N211 Zn5 119.4(11) . . ?
C213 C212 N211 124.3(13) . . ?
C213 C212 H212 117.9 . . ?
N211 C212 H212 117.9 . . ?
C212 C213 C214 119.1(14) . . ?
C212 C213 H213 120.4 . . ?
C214 C213 H213 120.4 . . ?
C213 C214 C215 118.0(14) . . ?
C213 C214 C233 120.2(14) . . ?
C215 C214 C233 121.8(14) . . ?
C216 C215 C214 118.4(15) . . ?
C216 C215 H215 120.8 . . ?
C214 C215 H215 120.8 . . ?
N211 C216 C215 124.0(16) . . ?
N211 C216 H216 118.0 . . ?
C215 C216 H216 118.0 . . ?
C226 N221 C222 115.2(18) . . ?
C226 N221 Zn6 124.2(16) . . ?
C222 N221 Zn6 120.5(13) . . ?
C226 N221 Zn6A 115.7(16) . . ?
C222 N221 Zn6A 129.0(13) . . ?
N221 C222 C223 123(2) . . ?
N221 C222 H222 118.6 . . ?
C223 C222 H222 118.6 . . ?
C224 C223 C222 122(2) . . ?
C224 C223 H223 119.1 . . ?
C222 C223 H223 119.1 . . ?
C223 C224 C225 116.0(18) . . ?
C223 C224 C235 126.0(18) . . ?
C225 C224 C235 118.0(16) . . ?
C224 C225 C226 118(2) . . ?
C224 C225 H225 121.2 . . ?
C226 C225 H225 121.2 . . ?
N221 C226 C225 126(3) . . ?
N221 C226 H226 117.0 . . ?
C225 C226 H226 117.0 . . ?
N232 C231 N236 123.3(15) . . ?
N232 C231 C204 118.4(13) . . ?
N236 C231 C204 118.2(14) . . ?
C233 N232 C231 116.3(13) . . ?
N232 C233 N234 125.1(15) . . ?
N232 C233 C214 115.3(14) . . ?
N234 C233 C214 119.5(15) . . ?
C233 N234 C235 113.7(13) . . ?
N236 C235 N234 124.8(14) . . ?
N236 C235 C224 117.4(15) . . ?
N234 C235 C224 117.7(14) . . ?
C235 N236 C231 116.3(14) . . ?
C242 N241 C246 114.3(15) . . ?
C242 N241 Zn6A 125.5(14) . . ?
C246 N241 Zn6A 119.1(13) . . ?
C242 N241 Zn6 119.0(12) . . ?
C246 N241 Zn6 126.7(12) . . ?
C243 C242 N241 124.2(16) . . ?
C243 C242 H242 117.9 . . ?
N241 C242 H242 117.9 . . ?
C242 C243 C244 120.5(17) . . ?
C242 C243 H243 119.7 . . ?
C244 C243 H243 119.7 . . ?
C245 C244 C243 117.6(16) . . ?
C245 C244 C271 121.9(15) . . ?
C243 C244 C271 120.5(15) . . ?
C246 C245 C244 118.3(17) . . ?
C246 C245 H245 120.8 . . ?
C244 C245 H245 120.8 . . ?
N241 C246 C245 124.9(17) . . ?
N241 C246 H246 117.5 . . ?
C245 C246 H246 117.5 . . ?
C252 N251 C256 118.4(16) . . ?
C252 N251 Zn5A 121.0(13) . 3_455 ?
C256 N251 Zn5A 120.4(13) . 3_455 ?
C252 N251 Zn5 118.3(14) . 3_455 ?
C256 N251 Zn5 123.3(14) . 3_455 ?
N251 C252 C253 123.6(16) . . ?
N251 C252 H252 118.2 . . ?
C253 C252 H252 118.2 . . ?
C254 C253 C252 118.2(16) . . ?
C254 C253 H253 120.9 . . ?
C252 C253 H253 120.9 . . ?
C253 C254 C255 117.3(15) . . ?
C253 C254 C273 122.6(15) . . ?
C255 C254 C273 119.9(14) . . ?
C256 C255 C254 119.7(16) . . ?
C256 C255 H255 120.2 . . ?
C254 C255 H255 120.2 . . ?
N251 C256 C255 122.8(18) . . ?
N251 C256 H256 118.6 . . ?
C255 C256 H256 118.6 . . ?
C266 N261 C262 120.1(14) . . ?
C266 N261 Zn1 120.6(11) . 3_556 ?
C262 N261 Zn1 118.8(12) . 3_556 ?
C266 N261 Zn1A 122.5(12) . 3_556 ?
C262 N261 Zn1A 117.4(13) . 3_556 ?
Zn1 N261 Zn1A 7.6(13) 3_556 3_556 ?
N261 C262 C263 120.7(16) . . ?
N261 C262 H262 119.7 . . ?
C263 C262 H262 119.7 . . ?
C264 C263 C262 119.2(15) . . ?
C264 C263 H263 120.4 . . ?
C262 C263 H263 120.4 . . ?
C263 C264 C265 118.2(14) . . ?
C263 C264 C275 121.3(14) . . ?
C265 C264 C275 120.4(14) . . ?
C264 C265 C266 120.5(16) . . ?
C264 C265 H265 119.8 . . ?
C266 C265 H265 119.8 . . ?
N261 C266 C265 121.1(15) . . ?
N261 C266 H266 119.5 . . ?
C265 C266 H266 119.5 . . ?
N276 C271 N272 124.5(15) . . ?
N276 C271 C244 117.0(13) . . ?
N272 C271 C244 118.4(14) . . ?
C273 N272 C271 113.9(13) . . ?
N274 C273 N272 126.3(14) . . ?
N274 C273 C254 117.2(14) . . ?
N272 C273 C254 116.5(13) . . ?
C275 N274 C273 113.6(13) . . ?
N274 C275 N276 127.0(13) . . ?
N274 C275 C264 116.6(14) . . ?
N276 C275 C264 116.4(12) . . ?
C271 N276 C275 114.5(12) . . ?
C302 C301 C306 118(3) . . ?
C302 C301 H301 121.0 . . ?
C306 C301 H301 121.0 . . ?
C301 C302 C303 118(3) . . ?
C301 C302 H302 121.0 . . ?
C303 C302 H302 121.0 . . ?
C304 C303 C302 126(3) . . ?
C304 C303 H303 116.9 . . ?
C302 C303 H303 116.9 . . ?
C303 C304 C305 114(3) . . ?
C303 C304 H304 123.2 . . ?
C305 C304 H304 123.2 . . ?
C306 C305 C309 106(2) . . ?
C306 C305 C304 118(2) . . ?
C309 C305 C304 135(2) . . ?
C305 C306 C301 124(2) . . ?
C305 C306 N307 108(2) . . ?
C301 C306 N307 127(2) . . ?
C308 N307 C306 104.6(19) . . ?
C308 N307 C313 134(2) . . ?
C306 N307 C313 122(2) . . ?
C309 C308 N307 114(2) . . ?
C309 C308 C312 117(2) . . ?
N307 C308 C312 129(2) . . ?
C308 C309 C305 107(2) . . ?
C308 C309 C310 111(2) . . ?
C305 C309 C310 142(2) . . ?
C309 C310 C311 104(2) . . ?
C309 C310 H31A 111.0 . . ?
C311 C310 H31A 111.0 . . ?
C309 C310 H31B 111.0 . . ?
C311 C310 H31B 111.0 . . ?
H31A C310 H31B 109.0 . . ?
C310 C311 C312 108(2) . . ?
C310 C311 H31C 110.2 . . ?
C312 C311 H31C 110.2 . . ?
C310 C311 H31D 110.2 . . ?
C312 C311 H31D 110.2 . . ?
H31C C311 H31D 108.5 . . ?
C315 C312 C308 113(3) . . ?
C315 C312 C311 116(3) . . ?
C308 C312 C311 97(2) . . ?
C315 C312 C314 108(3) . . ?
C308 C312 C314 111(2) . . ?
C311 C312 C314 112(2) . . ?
N307 C313 H31E 109.5 . . ?
N307 C313 H31F 109.5 . . ?
H31E C313 H31F 109.5 . . ?
N307 C313 H31G 109.5 . . ?
H31E C313 H31G 109.5 . . ?
H31F C313 H31G 109.5 . . ?
C316 C314 C312 119(4) . . ?
C316 C314 H314 120.6 . . ?
C312 C314 H314 120.6 . . ?
C312 C315 H31H 109.5 . . ?
C312 C315 H31I 109.5 . . ?
H31H C315 H31I 109.5 . . ?
C312 C315 H31J 109.5 . . ?
H31H C315 H31J 109.5 . . ?
H31I C315 H31J 109.5 . . ?
C314 C316 H31K 120.0 . . ?
C314 C316 H31L 120.0 . . ?
H31K C316 H31L 120.0 . . ?
C352 C351 C356 119(3) . . ?
C352 C351 H351 120.3 . . ?
C356 C351 H351 120.3 . . ?
C351 C352 C353 116(3) . . ?
C351 C352 H352 121.9 . . ?
C353 C352 H352 121.9 . . ?
C354 C353 C352 122(3) . . ?
C354 C353 H353 119.0 . . ?
C352 C353 H353 119.0 . . ?
C353 C354 C355 115(3) . . ?
C353 C354 H354 122.6 . . ?
C355 C354 H354 122.6 . . ?
C356 C355 C359 106(2) . . ?
C356 C355 C354 117(3) . . ?
C359 C355 C354 137(2) . . ?
C355 C356 N357 109(2) . . ?
C355 C356 C351 123(3) . . ?
N357 C356 C351 127(2) . . ?
C358 N357 C356 105(2) . . ?
C358 N357 C363 132(3) . . ?
C356 N357 C363 123(3) . . ?
C359 C358 N357 113(2) . . ?
C359 C358 C362 116(2) . . ?
N357 C358 C362 130(2) . . ?
C358 C359 C355 107(2) . . ?
C358 C359 C360 112(2) . . ?
C355 C359 C360 141(2) . . ?
C359 C360 C361 102(2) . . ?
C359 C360 H36A 111.3 . . ?
C361 C360 H36A 111.3 . . ?
C359 C360 H36B 111.3 . . ?
C361 C360 H36B 111.3 . . ?
H36A C360 H36B 109.2 . . ?
C360 C361 C362 106(2) . . ?
C360 C361 H36C 110.4 . . ?
C362 C361 H36C 110.4 . . ?
C360 C361 H36D 110.4 . . ?
C362 C361 H36D 110.4 . . ?
H36C C361 H36D 108.6 . . ?
C365 C362 C358 108(3) . . ?
C365 C362 C364 110(3) . . ?
C358 C362 C364 115(3) . . ?
C365 C362 C361 117(3) . . ?
C358 C362 C361 96(2) . . ?
C364 C362 C361 111(2) . . ?
N357 C363 H36E 109.5 . . ?
N357 C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
N357 C363 H36G 109.5 . . ?
H36E C363 H36G 109.5 . . ?
H36F C363 H36G 109.5 . . ?
C366 C364 C362 127(4) . . ?
C366 C364 H364 116.7 . . ?
C362 C364 H364 116.7 . . ?
C362 C365 H36H 109.5 . . ?
C362 C365 H36I 109.5 . . ?
H36H C365 H36I 109.5 . . ?
C362 C365 H36J 109.5 . . ?
H36H C365 H36J 109.5 . . ?
H36I C365 H36J 109.5 . . ?
C364 C366 H36K 120.0 . . ?
C364 C366 H36L 120.0 . . ?
H36K C366 H36L 120.0 . . ?
C402 C401 C406 118(3) . . ?
C402 C401 H401 120.8 . . ?
C406 C401 H401 120.8 . . ?
C401 C402 C403 119(3) . . ?
C401 C402 H402 120.6 . . ?
C403 C402 H402 120.6 . . ?
C404 C403 C402 125(3) . . ?
C404 C403 H403 117.7 . . ?
C402 C403 H403 117.7 . . ?
C403 C404 C405 115(3) . . ?
C403 C404 H404 122.4 . . ?
C405 C404 H404 122.4 . . ?
C406 C405 C409 107(2) . . ?
C406 C405 C404 118(2) . . ?
C409 C405 C404 135(2) . . ?
C405 C406 C401 124(3) . . ?
C405 C406 N407 108(2) . . ?
C401 C406 N407 128(2) . . ?
C408 N407 C406 106(2) . . ?
C408 N407 C413 132(3) . . ?
C406 N407 C413 122(3) . . ?
C409 C408 N407 113(2) . . ?
C409 C408 C412 116(2) . . ?
N407 C408 C412 132(2) . . ?
C408 C409 C405 106.8(19) . . ?
C408 C409 C410 112(2) . . ?
C405 C409 C410 141(2) . . ?
C409 C410 C411 102(2) . . ?
C409 C410 H41A 111.4 . . ?
C411 C410 H41A 111.4 . . ?
C409 C410 H41B 111.4 . . ?
C411 C410 H41B 111.4 . . ?
H41A C410 H41B 109.3 . . ?
C410 C411 C412 107(2) . . ?
C410 C411 H41C 110.4 . . ?
C412 C411 H41C 110.4 . . ?
C410 C411 H41D 110.4 . . ?
C412 C411 H41D 110.4 . . ?
H41C C411 H41D 108.6 . . ?
C415 C412 C408 113(3) . . ?
C415 C412 C414 111(3) . . ?
C408 C412 C414 112(3) . . ?
C415 C412 C411 115(3) . . ?
C408 C412 C411 97(2) . . ?
C414 C412 C411 108(3) . . ?
N407 C413 H41E 109.5 . . ?
N407 C413 H41F 109.5 . . ?
H41E C413 H41F 109.5 . . ?
N407 C413 H41G 109.5 . . ?
H41E C413 H41G 109.5 . . ?
H41F C413 H41G 109.5 . . ?
C416 C414 C412 121(4) . . ?
C416 C414 H414 119.6 . . ?
C412 C414 H414 119.6 . . ?
C412 C415 H41H 109.5 . . ?
C412 C415 H41I 109.5 . . ?
H41H C415 H41I 109.5 . . ?
C412 C415 H41J 109.5 . . ?
H41H C415 H41J 109.5 . . ?
H41I C415 H41J 109.5 . . ?
C414 C416 H41K 120.0 . . ?
C414 C416 H41L 120.0 . . ?
H41K C416 H41L 120.0 . . ?
C452 C451 C456 120(3) . . ?
C452 C451 H451 119.9 . . ?
C456 C451 H451 119.9 . . ?
C451 C452 C453 118(3) . . ?
C451 C452 H452 121.1 . . ?
C453 C452 H452 121.1 . . ?
C454 C453 C452 125(3) . . ?
C454 C453 H453 117.6 . . ?
C452 C453 H453 117.6 . . ?
C453 C454 C455 115(3) . . ?
C453 C454 H454 122.3 . . ?
C455 C454 H454 122.3 . . ?
C456 C455 C459 105.2(19) . . ?
C456 C455 C454 118(2) . . ?
C459 C455 C454 137(2) . . ?
C455 C456 N457 108.7(19) . . ?
C455 C456 C451 123(2) . . ?
N457 C456 C451 128(2) . . ?
C458 N457 C456 106.2(18) . . ?
C458 N457 C463 131(3) . . ?
C456 N457 C463 123(2) . . ?
C459 C458 N457 112(2) . . ?
C459 C458 C462 116(2) . . ?
N457 C458 C462 131(2) . . ?
C458 C459 C455 107.9(18) . . ?
C458 C459 C460 113(2) . . ?
C455 C459 C460 138(2) . . ?
C459 C460 C461 102.2(19) . . ?
C459 C460 H46A 111.3 . . ?
C461 C460 H46A 111.3 . . ?
C459 C460 H46B 111.3 . . ?
C461 C460 H46B 111.3 . . ?
H46A C460 H46B 109.2 . . ?
C460 C461 C462 108.2(19) . . ?
C460 C461 H46C 110.1 . . ?
C462 C461 H46C 110.1 . . ?
C460 C461 H46D 110.0 . . ?
C462 C461 H46D 110.1 . . ?
H46C C461 H46D 108.4 . . ?
C465 C462 C458 113(2) . . ?
C465 C462 C461 115(2) . . ?
C458 C462 C461 97(2) . . ?
C465 C462 C464 107(2) . . ?
C458 C462 C464 114(2) . . ?
C461 C462 C464 110(2) . . ?
N457 C463 H46E 109.5 . . ?
N457 C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
N457 C463 H46G 109.5 . . ?
H46E C463 H46G 109.5 . . ?
H46F C463 H46G 109.5 . . ?
C466 C464 C462 122(3) . . ?
C466 C464 H464 119.2 . . ?
C462 C464 H464 119.2 . . ?
C462 C465 H46H 109.5 . . ?
C462 C465 H46I 109.5 . . ?
H46H C465 H46I 109.5 . . ?
C462 C465 H46J 109.5 . . ?
H46H C465 H46J 109.5 . . ?
H46I C465 H46J 109.5 . . ?
C464 C466 H46K 120.0 . . ?
C464 C466 H46L 120.0 . . ?
H46K C466 H46L 120.0 . . ?
C502 C501 C506 116(3) . . ?
C502 C501 H501 121.9 . . ?
C506 C501 H501 121.9 . . ?
C501 C502 C503 118(3) . . ?
C501 C502 H502 121.0 . . ?
C503 C502 H502 121.0 . . ?
C504 C503 C502 127(3) . . ?
C504 C503 H503 116.6 . . ?
C502 C503 H503 116.6 . . ?
C503 C504 C505 114(3) . . ?
C503 C504 H504 123.1 . . ?
C505 C504 H504 123.1 . . ?
C506 C505 C509 108(2) . . ?
C506 C505 C504 117(3) . . ?
C509 C505 C504 135(3) . . ?
C505 C506 N507 107(2) . . ?
C505 C506 C501 126(3) . . ?
N507 C506 C501 125(3) . . ?
C508 N507 C506 105(2) . . ?
C508 N507 C513 130(4) . . ?
C506 N507 C513 124(4) . . ?
C509 C508 N507 114(3) . . ?
C509 C508 C512 120(2) . . ?
N507 C508 C512 118(3) . . ?
C508 C509 C505 103(2) . . ?
C508 C509 C510 108(3) . . ?
C505 C509 C510 136(4) . . ?
C509 C510 C511 104(2) . . ?
C509 C510 H51A 110.8 . . ?
C511 C510 H51A 110.8 . . ?
C509 C510 H51B 110.9 . . ?
C511 C510 H51B 110.9 . . ?
H51A C510 H51B 108.9 . . ?
C510 C511 C512 110(2) . . ?
C510 C511 H51C 109.7 . . ?
C512 C511 H51C 109.7 . . ?
C510 C511 H51D 109.6 . . ?
C512 C511 H51D 109.7 . . ?
H51C C511 H51D 108.2 . . ?
C515 C512 C508 107(3) . . ?
C515 C512 C511 118(3) . . ?
C508 C512 C511 96(2) . . ?
C515 C512 C514 111(3) . . ?
C508 C512 C514 109(3) . . ?
C511 C512 C514 115(3) . . ?
N507 C513 H51E 109.5 . . ?
N507 C513 H51F 109.4 . . ?
H51E C513 H51F 109.5 . . ?
N507 C513 H51G 109.5 . . ?
H51E C513 H51G 109.5 . . ?
H51F C513 H51G 109.5 . . ?
C516 C514 C512 121(4) . . ?
C516 C514 H514 119.7 . . ?
C512 C514 H514 119.7 . . ?
C512 C515 H51H 109.5 . . ?
C512 C515 H51I 109.5 . . ?
H51H C515 H51I 109.5 . . ?
C512 C515 H51J 109.5 . . ?
H51H C515 H51J 109.5 . . ?
H51I C515 H51J 109.5 . . ?
C514 C516 H51K 120.0 . . ?
C514 C516 H51L 120.0 . . ?
H51K C516 H51L 120.0 . . ?
C552 C551 C556 117(3) . . ?
C552 C551 H551 121.3 . . ?
C556 C551 H551 121.3 . . ?
C551 C552 C553 118(3) . . ?
C551 C552 H552 120.9 . . ?
C553 C552 H552 120.9 . . ?
C554 C553 C552 125(3) . . ?
C554 C553 H553 117.6 . . ?
C552 C553 H553 117.6 . . ?
C553 C554 C555 114(3) . . ?
C553 C554 H554 122.9 . . ?
C555 C554 H554 122.9 . . ?
C556 C555 C559 106(2) . . ?
C556 C555 C554 117(3) . . ?
C559 C555 C554 136(3) . . ?
C555 C556 C551 125(3) . . ?
C555 C556 N557 108(2) . . ?
C551 C556 N557 126(3) . . ?
C558 N557 C556 106(2) . . ?
C558 N557 C563 132(3) . . ?
C556 N557 C563 121(3) . . ?
C559 C558 N557 112(2) . . ?
C559 C558 C562 117(2) . . ?
N557 C558 C562 129(3) . . ?
C558 C559 C555 107(2) . . ?
C558 C559 C560 112(3) . . ?
C555 C559 C560 141(3) . . ?
C559 C560 C561 103(2) . . ?
C559 C560 H56A 111.1 . . ?
C561 C560 H56A 111.1 . . ?
C559 C560 H56B 111.1 . . ?
C561 C560 H56B 111.1 . . ?
H56A C560 H56B 109.1 . . ?
C560 C561 C562 109(2) . . ?
C560 C561 H56C 109.8 . . ?
C562 C561 H56C 109.8 . . ?
C560 C561 H56D 109.9 . . ?
C562 C561 H56D 109.9 . . ?
H56C C561 H56D 108.3 . . ?
C565 C562 C558 111(3) . . ?
C565 C562 C564 111(3) . . ?
C558 C562 C564 113(3) . . ?
C565 C562 C561 116(3) . . ?
C558 C562 C561 95(2) . . ?
C564 C562 C561 110(3) . . ?
N557 C563 H56E 109.5 . . ?
N557 C563 H56F 109.5 . . ?
H56E C563 H56F 109.5 . . ?
N557 C563 H56G 109.5 . . ?
H56E C563 H56G 109.5 . . ?
H56F C563 H56G 109.5 . . ?
C566 C564 C562 125(4) . . ?
C566 C564 H564 117.4 . . ?
C562 C564 H564 117.4 . . ?
C562 C565 H56H 109.5 . . ?
C562 C565 H56I 109.5 . . ?
H56H C565 H56I 109.5 . . ?
C562 C565 H56J 109.5 . . ?
H56H C565 H56J 109.5 . . ?
H56I C565 H56J 109.5 . . ?
C564 C566 H56K 120.0 . . ?
C564 C566 H56L 120.0 . . ?
H56K C566 H56L 120.0 . . ?
C602 C601 C606 119(3) . . ?
C602 C601 H601 120.7 . . ?
C606 C601 H601 120.7 . . ?
C601 C602 C603 118(3) . . ?
C601 C602 H602 120.8 . . ?
C603 C602 H602 120.8 . . ?
C604 C603 C602 125(3) . . ?
C604 C603 H603 117.4 . . ?
C602 C603 H603 117.4 . . ?
C603 C604 C605 115(3) . . ?
C603 C604 H604 122.3 . . ?
C605 C604 H604 122.3 . . ?
C606 C605 C609 107(2) . . ?
C606 C605 C604 118(3) . . ?
C609 C605 C604 135(3) . . ?
C605 C606 N607 107(2) . . ?
C605 C606 C601 123(3) . . ?
N607 C606 C601 129(3) . . ?
C608 N607 C606 107(2) . . ?
C608 N607 C613 130(3) . . ?
C606 N607 C613 123(3) . . ?
C609 C608 N607 112(2) . . ?
C609 C608 C612 119(2) . . ?
N607 C608 C612 129(2) . . ?
C608 C609 C605 107.1(19) . . ?
C608 C609 C610 111(2) . . ?
C605 C609 C610 142(2) . . ?
C609 C610 C611 104(2) . . ?
C609 C610 H61A 111.0 . . ?
C611 C610 H61A 111.0 . . ?
C609 C610 H61B 111.0 . . ?
C611 C610 H61B 111.0 . . ?
H61A C610 H61B 109.0 . . ?
C610 C611 C612 108(2) . . ?
C610 C611 H61C 110.0 . . ?
C612 C611 H61C 110.0 . . ?
C610 C611 H61D 110.0 . . ?
C612 C611 H61D 110.0 . . ?
H61C C611 H61D 108.4 . . ?
C615 C612 C608 110(3) . . ?
C615 C612 C614 109(3) . . ?
C608 C612 C614 113(3) . . ?
C615 C612 C611 116(3) . . ?
C608 C612 C611 97(2) . . ?
C614 C612 C611 112(3) . . ?
N607 C613 H61E 109.5 . . ?
N607 C613 H61F 109.5 . . ?
H61E C613 H61F 109.5 . . ?
N607 C613 H61G 109.5 . . ?
H61E C613 H61G 109.5 . . ?
H61F C613 H61G 109.5 . . ?
C616 C614 C612 125(3) . . ?
C616 C614 H614 117.4 . . ?
C612 C614 H614 117.4 . . ?
C612 C615 H61H 109.5 . . ?
C612 C615 H61I 109.5 . . ?
H61H C615 H61I 109.5 . . ?
C612 C615 H61J 109.5 . . ?
H61H C615 H61J 109.5 . . ?
H61I C615 H61J 109.5 . . ?
C614 C616 H61K 120.0 . . ?
C614 C616 H61L 120.0 . . ?
H61K C616 H61L 120.0 . . ?
C90B C90A C90F 106(3) . . ?
C90B C90A H90A 110.6 . . ?
C90F C90A H90A 110.6 . . ?
C90B C90A H90B 110.6 . . ?
C90F C90A H90B 110.6 . . ?
H90A C90A H90B 108.7 . . ?
C90A C90B C90C 107(4) . . ?
C90A C90B H90C 110.4 . . ?
C90C C90B H90C 110.4 . . ?
C90A C90B H90D 110.4 . . ?
C90C C90B H90D 110.4 . . ?
H90C C90B H90D 108.6 . . ?
C90D C90C C90B 107(3) . . ?
C90D C90C H90E 110.2 . . ?
C90B C90C H90E 110.3 . . ?
C90D C90C H90F 110.3 . . ?
C90B C90C H90F 110.3 . . ?
H90E C90C H90F 108.5 . . ?
C90C C90D C90E 107(3) . . ?
C90C C90D H90G 110.3 . . ?
C90E C90D H90G 110.3 . . ?
C90C C90D H90H 110.3 . . ?
C90E C90D H90H 110.3 . . ?
H90G C90D H90H 108.6 . . ?
C90F C90E C90D 109(4) . . ?
C90F C90E H90I 109.8 . . ?
C90D C90E H90I 109.8 . . ?
C90F C90E H90J 109.7 . . ?
C90D C90E H90J 109.8 . . ?
H90I C90E H90J 108.2 . . ?
C90E C90F C90A 109(4) . . ?
C90E C90F H90K 109.9 . . ?
C90A C90F H90K 109.9 . . ?
C90E C90F H90L 109.8 . . ?
C90A C90F H90L 109.9 . . ?
H90K C90F H90L 108.3 . . ?
C91B C91A C91F 109(3) . . ?
C91B C91A H91A 109.8 . . ?
C91F C91A H91A 109.8 . . ?
C91B C91A H91B 109.9 . . ?
C91F C91A H91B 109.9 . . ?
H91A C91A H91B 108.3 . . ?
C91A C91B C91C 110(3) . . ?
C91A C91B H91C 109.6 . . ?
C91C C91B H91C 109.7 . . ?
C91A C91B H91D 109.7 . . ?
C91C C91B H91D 109.6 . . ?
H91C C91B H91D 108.1 . . ?
C91B C91C C91D 102(3) . . ?
C91B C91C H91E 111.3 . . ?
C91D C91C H91E 111.4 . . ?
C91B C91C H91F 111.4 . . ?
C91D C91C H91F 111.4 . . ?
H91E C91C H91F 109.2 . . ?
C91E C91D C91C 105(4) . . ?
C91E C91D H91G 110.8 . . ?
C91C C91D H91G 110.7 . . ?
C91E C91D H91H 110.7 . . ?
C91C C91D H91H 110.7 . . ?
H91G C91D H91H 108.8 . . ?
C91F C91E C91D 110(3) . . ?
C91F C91E H91I 109.7 . . ?
C91D C91E H91I 109.6 . . ?
C91F C91E H91J 109.6 . . ?
C91D C91E H91J 109.7 . . ?
H91I C91E H91J 108.2 . . ?
C91E C91F C91A 105(3) . . ?
C91E C91F H91K 110.7 . . ?
C91A C91F H91K 110.7 . . ?
C91E C91F H91L 110.7 . . ?
C91A C91F H91L 110.7 . . ?
H91K C91F H91L 108.8 . . ?
C92B C92A C92F 111(3) . . ?
C92B C92A H92A 109.5 . . ?
C92F C92A H92A 109.5 . . ?
C92B C92A H92B 109.5 . . ?
C92F C92A H92B 109.5 . . ?
H92A C92A H92B 108.1 . . ?
C92C C92B C92A 125(3) . . ?
C92C C92B H92C 106.1 . . ?
C92A C92B H92C 106.1 . . ?
C92C C92B H92D 106.1 . . ?
C92A C92B H92D 106.1 . . ?
H92C C92B H92D 106.3 . . ?
C92B C92C C92D 119(3) . . ?
C92B C92C H92E 107.5 . . ?
C92D C92C H92E 107.5 . . ?
C92B C92C H92F 107.5 . . ?
C92D C92C H92F 107.5 . . ?
H92E C92C H92F 107.0 . . ?
C92C C92D C92E 113(3) . . ?
C92C C92D H92G 109.1 . . ?
C92E C92D H92G 109.1 . . ?
C92C C92D H92H 109.1 . . ?
C92E C92D H92H 109.1 . . ?
H92G C92D H92H 107.8 . . ?
C92F C92E C92D 115(4) . . ?
C92F C92E H92I 108.6 . . ?
C92D C92E H92I 108.6 . . ?
C92F C92E H92J 108.6 . . ?
C92D C92E H92J 108.6 . . ?
H92I C92E H92J 107.6 . . ?
C92E C92F C92A 116(3) . . ?
C92E C92F H92K 108.4 . . ?
C92A C92F H92K 108.4 . . ?
C92E C92F H92L 108.4 . . ?
C92A C92F H92L 108.4 . . ?
H92K C92F H92L 107.4 . . ?
C93F C93A C93B 114(4) . . ?
C93F C93A H93A 108.8 . . ?
C93B C93A H93A 108.8 . . ?
C93F C93A H93B 108.9 . . ?
C93B C93A H93B 108.8 . . ?
H93A C93A H93B 107.7 . . ?
C93A C93B C93C 112(3) . . ?
C93A C93B H93C 109.2 . . ?
C93C C93B H93C 109.2 . . ?
C93A C93B H93D 109.3 . . ?
C93C C93B H93D 109.2 . . ?
H93C C93B H93D 107.9 . . ?
C93D C93C C93B 111(4) . . ?
C93D C93C H93E 109.4 . . ?
C93B C93C H93E 109.4 . . ?
C93D C93C H93F 109.4 . . ?
C93B C93C H93F 109.4 . . ?
H93E C93C H93F 108.0 . . ?
C93C C93D C93E 110(4) . . ?
C93C C93D H93G 109.7 . . ?
C93E C93D H93G 109.6 . . ?
C93C C93D H93H 109.6 . . ?
C93E C93D H93H 109.7 . . ?
H93G C93D H93H 108.2 . . ?
C93F C93E C93D 113(3) . . ?
C93F C93E H93I 108.9 . . ?
C93D C93E H93I 108.9 . . ?
C93F C93E H93J 109.0 . . ?
C93D C93E H93J 109.0 . . ?
H93I C93E H93J 107.8 . . ?
C93A C93F C93E 112(4) . . ?
C93A C93F H93K 109.3 . . ?
C93E C93F H93K 109.3 . . ?
C93A C93F H93L 109.3 . . ?
C93E C93F H93L 109.3 . . ?
H93K C93F H93L 107.9 . . ?
C94F C94A C94B 112(4) . . ?
C94F C94A H94A 109.4 . . ?
C94B C94A H94A 109.2 . . ?
C94F C94A H94B 109.2 . . ?
C94B C94A H94B 109.3 . . ?
H94A C94A H94B 108.0 . . ?
C94C C94B C94A 110(4) . . ?
C94C C94B H94C 109.6 . . ?
C94A C94B H94C 109.7 . . ?
C94C C94B H94D 109.7 . . ?
C94A C94B H94D 109.7 . . ?
H94C C94B H94D 108.2 . . ?
C94B C94C C94D 111(4) . . ?
C94B C94C H94E 109.4 . . ?
C94D C94C H94E 109.3 . . ?
C94B C94C H94F 109.3 . . ?
C94D C94C H94F 109.3 . . ?
H94E C94C H94F 108.0 . . ?
C94E C94D C94C 111(3) . . ?
C94E C94D H94G 109.4 . . ?
C94C C94D H94G 109.5 . . ?
C94E C94D H94H 109.5 . . ?
C94C C94D H94H 109.6 . . ?
H94G C94D H94H 108.1 . . ?
C94D C94E C94F 112(4) . . ?
C94D C94E H94I 109.2 . . ?
C94F C94E H94I 109.4 . . ?
C94D C94E H94J 109.3 . . ?
C94F C94E H94J 109.2 . . ?
H94I C94E H94J 107.9 . . ?
C94E C94F C94A 111(4) . . ?
C94E C94F H94K 109.5 . . ?
C94A C94F H94K 109.4 . . ?
C94E C94F H94L 109.6 . . ?
C94A C94F H94L 109.6 . . ?
H94K C94F H94L 108.1 . . ?
C98B C98A C98F 108(4) . . ?
C98B C98A H98A 110.1 . . ?
C98F C98A H98A 110.1 . . ?
C98B C98A H98B 110.1 . . ?
C98F C98A H98B 110.1 . . ?
H98A C98A H98B 108.4 . . ?
C98A C98B C98C 111(4) . . ?
C98A C98B H98C 109.5 . . ?
C98C C98B H98C 109.5 . . ?
C98A C98B H98D 109.5 . . ?
C98C C98B H98D 109.5 . . ?
H98C C98B H98D 108.1 . . ?
C98B C98C C98D 110(3) . . ?
C98B C98C H98E 109.6 . . ?
C98D C98C H98E 109.6 . . ?
C98B C98C H98F 109.6 . . ?
C98D C98C H98F 109.6 . . ?
H98E C98C H98F 108.1 . . ?
C98C C98D C98E 107(4) . . ?
C98C C98D H98G 110.3 . . ?
C98E C98D H98G 110.3 . . ?
C98C C98D H98H 110.3 . . ?
C98E C98D H98H 110.3 . . ?
H98G C98D H98H 108.6 . . ?
C98D C98E C98F 111(4) . . ?
C98D C98E H98I 109.6 . . ?
C98F C98E H98I 109.5 . . ?
C98D C98E H98J 109.6 . . ?
C98F C98E H98J 109.5 . . ?
H98I C98E H98J 108.1 . . ?
C98E C98F C98A 109(3) . . ?
C98E C98F H98K 109.8 . . ?
C98A C98F H98K 109.8 . . ?
C98E C98F H98L 109.8 . . ?
C98A C98F H98L 109.8 . . ?
H98K C98F H98L 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C102 H102 I11 0.95 3.15 3.838(18) 130.5 .
C102 H102 I13 0.95 3.04 3.66(2) 124.0 .
C106 H106 I12 0.95 3.32 3.874(15) 118.9 .
C106 H106 I14 0.95 3.12 3.766(19) 126.7 .
C116 H116 I21 0.95 3.03 3.69(2) 128.1 .
C116 H116 I23 0.95 2.93 3.65(2) 133.7 .
C122 H122 I31 0.95 3.08 3.761(18) 129.8 .
C122 H122 I33 0.95 3.10 3.74(2) 125.8 .
C142 H142 I32 0.95 3.17 3.81(2) 126.4 .
C142 H142 I34 0.95 2.96 3.61(2) 127.0 .
C143 H143 I21 0.95 3.15 3.97(2) 146.3 3_545
C143 H143 I23 0.95 3.21 3.96(2) 137.3 3_545
C145 H145 I42 0.95 3.05 3.796(18) 136.6 4_656
C145 H145 I44 0.95 3.05 3.77(2) 133.9 4_656
C156 H156 I22 0.95 3.04 3.76(3) 134.7 3
C156 H156 I24 0.95 3.01 3.67(3) 128.0 3
C162 H162 I32 0.95 3.13 3.881(18) 137.0 4_656
C162 H162 I34 0.95 3.15 3.856(18) 132.7 4_656
C163 H163 I34 0.95 3.32 3.916(19) 122.7 4_656
C202 H202 I42 0.95 3.16 3.83(2) 129.3 .
C202 H202 I44 0.95 3.02 3.62(3) 122.8 .
C206 H206 I43 0.95 3.18 3.75(2) 120.9 .
C212 H212 I51 0.95 3.00 3.659(16) 128.1 .
C212 H212 I53 0.95 3.28 3.925(16) 126.8 .
C226 H226 I61 0.95 3.07 3.74(3) 129.4 .
C226 H226 I63 0.95 3.13 3.86(3) 135.4 .
C242 H242 I62 0.95 3.06 3.746(18) 130.6 .
C242 H242 I64 0.95 3.06 3.69(2) 125.5 .
C245 H245 I11 0.95 3.33 4.251(19) 163.9 2_656
C252 H252 I12 0.95 3.21 3.983(18) 139.7 2_656
C253 H253 I11 0.95 3.11 3.87(2) 138.3 2_656
C253 H253 I13 0.95 3.09 3.82(2) 134.9 2_656
C255 H255 I61 0.95 3.19 3.994(17) 143.6 1_565
C255 H255 I63 0.95 3.11 3.86(2) 136.8 1_565
C256 H256 I52 0.95 3.16 3.79(2) 125.3 3_455
C256 H256 I54 0.95 3.16 3.79(2) 124.8 3_455
C262 H262 I64 0.95 3.25 3.95(3) 132.6 1_565
C266 H266 I52 0.95 3.16 3.91(2) 136.9 2_757
C266 H266 I54 0.95 3.22 3.93(2) 132.3 2_757
C563 H56G I42 0.98 3.23 4.19(5) 169.0 4_656

_refine_diff_density_max         1.512
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.161

