# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_xie-7-a_sq
_database_code_depnum_ccdc_archive 'CCDC 2109206'
loop_
_audit_author_name
_audit_author_address
'Liao-Yuan Yao'
;Shanghai Synchrotron Radiation Facility 
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_xie-7-a_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The quality of the crystal data and disorders of solvent molecules 
are responsible for this problem. The crystal (the largest 
available) diffracted quite weakly at high angle because of the disorders 
of the large amount of solvent molecules.  
;
_vrf_PLAT023_xie-7-a_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The quality of the crystal data and disorders of solvent molecules 
are responsible for this problem. The crystal (the largest 
available) diffracted quite weakly at high angle because of the disorders 
of the large amount of solvent molecules.  
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C576 H360 N72 Zn12, 15(F6 P), 3(C3 H7 N O)'
_chemical_formula_sum            'C585 H381 F90 N75 O3 P15 Zn12'
_chemical_formula_weight         11467.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   47.503(7)
_cell_length_b                   47.503(7)
_cell_length_c                   29.834(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     58300(20)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    884908
_cell_measurement_theta_min      0.44
_cell_measurement_theta_max      23.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.653
_exptl_crystal_F_000             11670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.308
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.77491
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'SSRF BL17B Beamline'
_diffrn_measurement_device_type  'Bruker/ARINAX MD2 with MarCCD-300'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117047
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.079
_diffrn_reflns_theta_max         22.962
_diffrn_reflns_theta_full        22.962
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             41377
_reflns_number_gt                25266
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       marCCD
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;          
# SQUEEZE RESULTS (Version = 160617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.005 -0.003 -0.002     37572     11332 ' '
   2  0.333  0.667  0.246       168        26 ' '
   3  0.667  0.333  0.754       168        26 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           
These groups of electron density in void belong to disordered 
solvent molecules and PF6 anions. The PLATON/SQUEEZE results is 
appended for reference. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2359P)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_number_reflns         41377
_refine_ls_number_parameters     2343
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.3217
_refine_ls_wR_factor_gt          0.2915
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004

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 0.2775(2) 0.72638(18) 0.2426(3) 0.198(3) Uani 1 1 d . . . . .
H1 H 0.291839 0.748298 0.247976 0.237 Uiso 1 1 calc R U . . .
C2 C 0.2798(2) 0.7135(2) 0.2027(3) 0.219(4) Uani 1 1 d . . . . .
H2 H 0.294870 0.726349 0.181103 0.263 Uiso 1 1 calc R U . . .
C3 C 0.2593(2) 0.68130(19) 0.1956(2) 0.221(5) Uani 1 1 d . . . . .
H3 H 0.259981 0.671617 0.168881 0.266 Uiso 1 1 calc R U . . .
C4 C 0.23758(16) 0.66325(17) 0.2286(2) 0.170(3) Uani 1 1 d . . . . .
H4 H 0.224185 0.640946 0.225053 0.205 Uiso 1 1 calc R U . . .
C5 C 0.23575(15) 0.67800(14) 0.26620(19) 0.1403(19) Uani 1 1 d . . . . .
C6 C 0.21314(14) 0.66056(14) 0.3045(2) 0.144(2) Uani 1 1 d . . . . .
C7 C 0.18783(14) 0.62816(14) 0.30179(19) 0.1415(19) Uani 1 1 d . . . . .
H7 H 0.185142 0.615679 0.276416 0.170 Uiso 1 1 calc R U . . .
C8 C 0.16703(12) 0.61534(12) 0.33796(17) 0.1211(15) Uani 1 1 d . . . . .
C9 C 0.17296(14) 0.63433(14) 0.3753(2) 0.148(2) Uani 1 1 d . . . . .
H9 H 0.160022 0.625914 0.400633 0.178 Uiso 1 1 calc R U . . .
C10 C 0.19805(16) 0.66577(15) 0.3749(2) 0.154(2) Uani 1 1 d . . . . .
C11 C 0.20554(19) 0.69085(18) 0.4122(2) 0.164(2) Uani 1 1 d . . . . .
C12 C 0.1878(2) 0.6820(2) 0.4529(3) 0.196(3) Uani 1 1 d . . . . .
H12 H 0.170648 0.661107 0.458317 0.235 Uiso 1 1 calc R U . . .
C13 C 0.1983(3) 0.7071(3) 0.4841(3) 0.237(5) Uani 1 1 d . . . . .
H13 H 0.188299 0.702605 0.512042 0.284 Uiso 1 1 calc R U . . .
C14 C 0.2221(3) 0.7375(2) 0.4756(3) 0.221(4) Uani 1 1 d . . . . .
H14 H 0.227840 0.753970 0.496558 0.265 Uiso 1 1 calc R U . . .
C15 C 0.2372(2) 0.74335(17) 0.4366(3) 0.195(3) Uani 1 1 d . . . . .
H15 H 0.254092 0.764383 0.431332 0.234 Uiso 1 1 calc R U . . .
C16 C 0.13821(12) 0.58100(11) 0.33552(18) 0.1150(14) Uani 1 1 d . . . . .
C17 C 0.12852(14) 0.56453(14) 0.29591(18) 0.1377(18) Uani 1 1 d . . . . .
H17 H 0.139794 0.574420 0.269745 0.165 Uiso 1 1 calc R U . . .
C18 C 0.10205(13) 0.53320(14) 0.2941(2) 0.1334(17) Uani 1 1 d . . . . .
H18 H 0.096459 0.521893 0.267145 0.160 Uiso 1 1 calc R U . . .
C19 C 0.08416(11) 0.51885(12) 0.33175(18) 0.1138(14) Uani 1 1 d . . . . .
H19 H 0.066218 0.498000 0.330351 0.137 Uiso 1 1 calc R U . . .
C20 C 0.09298(10) 0.53562(11) 0.37189(16) 0.1062(13) Uani 1 1 d . . . . .
C21 C 0.12005(11) 0.56650(11) 0.37313(17) 0.1100(13) Uani 1 1 d . . . . .
H21 H 0.126077 0.577703 0.400196 0.132 Uiso 1 1 calc R U . . .
C22 C 0.07429(9) 0.52004(12) 0.41508(15) 0.1008(12) Uani 1 1 d . . . . .
C23 C 0.06847(9) 0.48973(12) 0.42987(16) 0.1022(12) Uani 1 1 d . . . . .
C24 C 0.05391(10) 0.47930(12) 0.47149(17) 0.1064(13) Uani 1 1 d . . . . .
H24 H 0.049353 0.458907 0.481510 0.128 Uiso 1 1 calc R U . . .
C25 C 0.04564(9) 0.49813(12) 0.49950(15) 0.0961(12) Uani 1 1 d . . . . .
C26 C 0.04982(9) 0.52742(12) 0.48292(15) 0.0936(11) Uani 1 1 d . . . . .
C27 C 0.06473(10) 0.53804(11) 0.44074(17) 0.1052(13) Uani 1 1 d . . . . .
H27 H 0.068270 0.557876 0.429738 0.126 Uiso 1 1 calc R U . . .
C28 C 0.03433(8) 0.48803(11) 0.54528(15) 0.0932(11) Uani 1 1 d . . . . .
C29 C 0.03314(9) 0.46066(11) 0.56472(16) 0.0974(12) Uani 1 1 d . . . . .
H29 H 0.038445 0.447888 0.546983 0.117 Uiso 1 1 calc R U . . .
C30 C 0.02456(9) 0.45160(11) 0.60857(17) 0.0998(12) Uani 1 1 d . . . . .
C31 C 0.01474(9) 0.47016(12) 0.63466(15) 0.0991(12) Uani 1 1 d . . . . .
C32 C 0.01563(9) 0.49696(13) 0.61605(16) 0.1005(12) Uani 1 1 d . . . . .
H32 H 0.008581 0.508638 0.633121 0.121 Uiso 1 1 calc R U . . .
C33 C 0.02674(9) 0.50753(11) 0.57224(17) 0.0990(12) Uani 1 1 d . . . . .
C34 C 0.03144(8) 0.53876(11) 0.55453(17) 0.1000(12) Uani 1 1 d . . . . .
C35 C 0.02797(9) 0.56124(13) 0.58161(16) 0.1062(13) Uani 1 1 d . . . . .
H35 H 0.020826 0.555387 0.610963 0.127 Uiso 1 1 calc R U . . .
C36 C 0.03462(9) 0.59137(12) 0.56671(17) 0.0974(12) Uani 1 1 d . . . . .
C37 C 0.04335(10) 0.59962(12) 0.52279(18) 0.1029(12) Uani 1 1 d . . . . .
C38 C 0.04680(9) 0.57728(12) 0.49515(16) 0.1021(12) Uani 1 1 d . . . . .
H38 H 0.052380 0.582749 0.465242 0.123 Uiso 1 1 calc R U . . .
C39 C 0.04234(9) 0.54792(12) 0.51014(16) 0.0972(12) Uani 1 1 d . . . . .
C40 C 0.07857(10) 0.46949(12) 0.40400(16) 0.1104(13) Uani 1 1 d . . . . .
C41 C 0.11140(11) 0.48199(13) 0.39340(15) 0.1103(13) Uani 1 1 d . . . . .
H41 H 0.126713 0.502726 0.403010 0.132 Uiso 1 1 calc R U . . .
C42 C 0.12142(13) 0.46357(15) 0.36846(19) 0.1263(16) Uani 1 1 d . . . . .
C43 C 0.09884(16) 0.43286(17) 0.3556(3) 0.182(3) Uani 1 1 d . . . . .
H43 H 0.105249 0.419709 0.340914 0.218 Uiso 1 1 calc R U . . .
C44 C 0.06611(17) 0.42137(17) 0.3647(3) 0.210(4) Uani 1 1 d . . . . .
H44 H 0.050540 0.401258 0.353459 0.252 Uiso 1 1 calc R U . . .
C45 C 0.05647(14) 0.43913(15) 0.3897(2) 0.164(3) Uani 1 1 d . . . . .
H45 H 0.034650 0.430391 0.397093 0.196 Uiso 1 1 calc R U . . .
C46 C 0.02655(10) 0.42324(11) 0.62696(14) 0.0974(11) Uani 1 1 d . . . . .
C47 C 0.05433(11) 0.42108(12) 0.62230(15) 0.1076(13) Uani 1 1 d . . . . .
H47 H 0.072198 0.438168 0.608300 0.129 Uiso 1 1 calc R U . . .
C48 C 0.05715(11) 0.39535(13) 0.63701(16) 0.1090(13) Uani 1 1 d . . . . .
C49 C 0.03119(13) 0.37069(14) 0.65724(18) 0.1270(15) Uani 1 1 d . . . . .
H49 H 0.032354 0.352772 0.667315 0.152 Uiso 1 1 calc R U . . .
C50 C 0.00243(12) 0.37168(15) 0.66329(19) 0.1289(16) Uani 1 1 d . . . . .
H50 H -0.015092 0.354623 0.677906 0.155 Uiso 1 1 calc R U . . .
C51 C -0.00015(11) 0.39706(13) 0.64820(17) 0.1126(14) Uani 1 1 d . . . . .
H51 H -0.019499 0.397257 0.651812 0.135 Uiso 1 1 calc R U . . .
C52 C 0.00511(10) 0.46221(11) 0.68299(15) 0.1043(12) Uani 1 1 d . . . . .
C53 C 0.02532(10) 0.45988(11) 0.71336(16) 0.1060(13) Uani 1 1 d . . . . .
H53 H 0.044936 0.462235 0.703406 0.127 Uiso 1 1 calc R U . . .
C54 C 0.01765(11) 0.45409(12) 0.75868(16) 0.1102(13) Uani 1 1 d . . . . .
C55 C -0.01225(13) 0.44990(15) 0.77253(18) 0.1314(17) Uani 1 1 d . . . . .
H55 H -0.018514 0.444963 0.802340 0.158 Uiso 1 1 calc R U . . .
C56 C -0.03262(13) 0.45299(17) 0.7426(2) 0.145(2) Uani 1 1 d . . . . .
H56 H -0.051806 0.451711 0.752450 0.174 Uiso 1 1 calc R U . . .
C57 C -0.02431(12) 0.45798(14) 0.69810(18) 0.1250(16) Uani 1 1 d . . . . .
H57 H -0.038778 0.458543 0.677600 0.150 Uiso 1 1 calc R U . . .
C58 C 0.03286(10) 0.61472(11) 0.59876(17) 0.1044(13) Uani 1 1 d . . . . .
C59 C 0.04752(10) 0.62072(11) 0.64063(16) 0.1039(12) Uani 1 1 d . . . . .
H59 H 0.057982 0.609435 0.649113 0.125 Uiso 1 1 calc R U . . .
C60 C 0.04703(10) 0.64306(12) 0.67027(17) 0.1099(13) Uani 1 1 d . . . . .
C61 C 0.03121(12) 0.65925(12) 0.65786(18) 0.1170(14) Uani 1 1 d . . . . .
H61 H 0.030929 0.674391 0.677348 0.140 Uiso 1 1 calc R U . . .
C62 C 0.01579(12) 0.65363(13) 0.6174(2) 0.1306(16) Uani 1 1 d . . . . .
H62 H 0.004861 0.664603 0.609618 0.157 Uiso 1 1 calc R U . . .
C63 C 0.01659(11) 0.63135(13) 0.58784(18) 0.1184(15) Uani 1 1 d . . . . .
H63 H 0.006079 0.627508 0.560339 0.142 Uiso 1 1 calc R U . . .
C64 C 0.05258(11) 0.63189(11) 0.50259(17) 0.1108(13) Uani 1 1 d . . . . .
C65 C 0.07843(11) 0.66070(13) 0.52179(16) 0.1127(14) Uani 1 1 d . . . . .
H65 H 0.088949 0.659205 0.547191 0.135 Uiso 1 1 calc R U . . .
C66 C 0.08806(12) 0.69070(13) 0.5033(2) 0.1232(15) Uani 1 1 d . . . . .
C67 C 0.07235(15) 0.69305(14) 0.4663(2) 0.1430(19) Uani 1 1 d . . . . .
H67 H 0.078948 0.713249 0.453477 0.172 Uiso 1 1 calc R U . . .
C68 C 0.04650(14) 0.66521(16) 0.4479(2) 0.1438(19) Uani 1 1 d . . . . .
H68 H 0.035498 0.666924 0.423248 0.173 Uiso 1 1 calc R U . . .
C69 C 0.03709(12) 0.63510(14) 0.46603(18) 0.1245(16) Uani 1 1 d . . . . .
H69 H 0.019921 0.616665 0.453164 0.149 Uiso 1 1 calc R U . . .
C70 C 0.08818(12) 0.39502(14) 0.63006(17) 0.1152(14) Uani 1 1 d . . . . .
C71 C 0.11818(12) 0.42308(14) 0.62858(17) 0.1238(15) Uani 1 1 d . . . . .
H71 H 0.119619 0.443183 0.632555 0.149 Uiso 1 1 calc R U . . .
C72 C 0.14663(13) 0.42140(16) 0.6211(2) 0.1349(17) Uani 1 1 d . . . . .
C73 C 0.17876(14) 0.44940(17) 0.6185(2) 0.1428(19) Uani 1 1 d . . . . .
C74 C 0.18613(16) 0.4798(2) 0.6262(3) 0.189(3) Uani 1 1 d . U . . .
H74 H 0.169230 0.483788 0.632215 0.227 Uiso 1 1 calc R U . . .
C75 C 0.2192(2) 0.5074(3) 0.6256(5) 0.254(5) Uani 1 1 d . U . . .
H75 H 0.224859 0.528624 0.633085 0.305 Uiso 1 1 calc R U . . .
C76 C 0.24151(18) 0.4976(3) 0.6123(4) 0.236(5) Uani 1 1 d . . . . .
H76 H 0.263280 0.513397 0.609396 0.284 Uiso 1 1 calc R U . . .
C77 C 0.2333(2) 0.4675(3) 0.6039(3) 0.195(3) Uani 1 1 d . . . . .
H77 H 0.249398 0.462677 0.596228 0.233 Uiso 1 1 calc R U . . .
C78 C 0.08773(14) 0.36638(15) 0.6225(2) 0.1436(18) Uani 1 1 d . . . . .
H78 H 0.067970 0.347000 0.623005 0.172 Uiso 1 1 calc R U . . .
C79 C 0.11548(15) 0.36555(16) 0.6143(2) 0.147(2) Uani 1 1 d . . . . .
C80 C 0.1183(2) 0.33620(19) 0.6060(3) 0.196(3) Uani 1 1 d . U . . .
C81 C 0.0922(3) 0.3058(2) 0.6120(5) 0.268(4) Uani 1 1 d . U . . .
H81 H 0.072295 0.302400 0.622691 0.322 Uiso 1 1 calc R U . . .
C82 C 0.0978(4) 0.2786(3) 0.6002(6) 0.331(5) Uani 1 1 d . U . . .
H82 H 0.080924 0.257157 0.599545 0.397 Uiso 1 1 calc R U . . .
C83 C 0.1304(4) 0.2873(3) 0.5899(6) 0.315(5) Uani 1 1 d . U . . .
H83 H 0.135499 0.270959 0.585202 0.378 Uiso 1 1 calc R U . . .
C84 C 0.1532(2) 0.3175(3) 0.5871(5) 0.268(5) Uani 1 1 d . U . . .
H84 H 0.174074 0.321924 0.579596 0.322 Uiso 1 1 calc R U . . .
C85 C 0.1438(2) 0.4189(2) 0.8248(3) 0.172(2) Uani 1 1 d . . . . .
H85 H 0.157118 0.420253 0.848540 0.207 Uiso 1 1 calc R U . . .
C86 C 0.1459(2) 0.4047(3) 0.7865(4) 0.209(4) Uani 1 1 d . . . . .
H86 H 0.160214 0.396697 0.784364 0.251 Uiso 1 1 calc R U . . .
C87 C 0.1259(2) 0.4023(3) 0.7500(3) 0.214(4) Uani 1 1 d . . . . .
H87 H 0.126717 0.393320 0.722663 0.256 Uiso 1 1 calc R U . . .
C88 C 0.10549(17) 0.41401(19) 0.7576(3) 0.167(2) Uani 1 1 d . . . . .
H88 H 0.091168 0.412203 0.735022 0.201 Uiso 1 1 calc R U . . .
C89 C 0.10520(14) 0.42819(15) 0.7967(2) 0.1317(17) Uani 1 1 d . . . . .
C90 C 0.08242(12) 0.43980(13) 0.80814(19) 0.1151(14) Uani 1 1 d . . . . .
C91 C 0.06073(13) 0.44044(13) 0.77779(18) 0.1228(15) Uani 1 1 d . . . . .
H91 H 0.059703 0.432829 0.748766 0.147 Uiso 1 1 calc R U . . .
C92 C 0.04013(11) 0.45255(12) 0.79052(17) 0.1106(13) Uani 1 1 d . . . . .
C93 C 0.04328(11) 0.46352(13) 0.83400(17) 0.1171(14) Uani 1 1 d . . . . .
H93 H 0.030156 0.471486 0.844461 0.141 Uiso 1 1 calc R U . . .
C94 C 0.06603(13) 0.46265(13) 0.86207(17) 0.1177(14) Uani 1 1 d . . . . .
C95 C 0.07244(14) 0.47554(15) 0.9094(2) 0.1327(17) Uani 1 1 d . . . . .
C96 C 0.05241(16) 0.48390(18) 0.9318(2) 0.158(2) Uani 1 1 d . . . . .
H96 H 0.033820 0.481170 0.917459 0.189 Uiso 1 1 calc R U . . .
C97 C 0.0589(2) 0.4962(2) 0.9749(2) 0.175(3) Uani 1 1 d . . . . .
H97 H 0.046269 0.503347 0.989400 0.210 Uiso 1 1 calc R U . . .
C98 C 0.0855(2) 0.4972(2) 0.9946(2) 0.199(3) Uani 1 1 d . . . . .
H98 H 0.090677 0.504472 1.024017 0.239 Uiso 1 1 calc R U . . .
C99 C 0.1044(2) 0.4879(2) 0.9727(2) 0.174(3) Uani 1 1 d . . . . .
H99 H 0.122358 0.489206 0.987125 0.208 Uiso 1 1 calc R U . . .
C100 C 0.0774(2) 0.3894(2) 0.9315(3) 0.233(4) Uani 1 1 d . U . . .
H100 H 0.063398 0.387781 0.908504 0.279 Uiso 1 1 calc R U . . .
C101 C 0.0670(3) 0.3634(3) 0.9627(4) 0.314(8) Uani 1 1 d . U . . .
H101 H 0.046646 0.344817 0.960135 0.377 Uiso 1 1 calc R U . . .
C102 C 0.0880(3) 0.3664(2) 0.9968(4) 0.321(8) Uani 1 1 d . U . . .
H102 H 0.082361 0.349334 1.016726 0.385 Uiso 1 1 calc R U . . .
C103 C 0.1188(2) 0.3962(2) 1.0016(3) 0.244(5) Uani 1 1 d . U . . .
H103 H 0.132817 0.400102 1.025525 0.293 Uiso 1 1 calc R U . . .
C104 C 0.12551(16) 0.41823(14) 0.9676(3) 0.163(2) Uani 1 1 d . U . . .
C105 C 0.15865(13) 0.45015(14) 0.9660(2) 0.1306(16) Uani 1 1 d . . . . .
C106 C 0.18243(13) 0.45883(13) 0.99827(18) 0.1246(15) Uani 1 1 d . . . . .
H106 H 0.179026 0.445102 1.022416 0.149 Uiso 1 1 calc R U . . .
C107 C 0.21118(11) 0.48784(11) 0.99462(16) 0.1052(12) Uani 1 1 d . . . . .
C108 C 0.21445(12) 0.50748(11) 0.95764(16) 0.1086(13) Uani 1 1 d . . . . .
H108 H 0.233534 0.527250 0.953929 0.130 Uiso 1 1 calc R U . . .
C109 C 0.18978(11) 0.49788(12) 0.92676(16) 0.1056(13) Uani 1 1 d . . . . .
C110 C 0.18972(14) 0.51624(14) 0.88784(18) 0.1197(14) Uani 1 1 d . . . . .
C111 C 0.21626(17) 0.54523(17) 0.8769(2) 0.157(2) Uani 1 1 d . . . . .
H111 H 0.235319 0.553136 0.893468 0.189 Uiso 1 1 calc R U . . .
C112 C 0.2147(2) 0.56325(18) 0.8401(3) 0.184(3) Uani 1 1 d . . . . .
H112 H 0.231844 0.583927 0.833752 0.221 Uiso 1 1 calc R U . . .
C113 C 0.1874(3) 0.5496(2) 0.8144(3) 0.190(3) Uani 1 1 d . . . . .
H113 H 0.186410 0.559628 0.788254 0.228 Uiso 1 1 calc R U . . .
C114 C 0.16188(18) 0.5210(2) 0.8277(2) 0.157(2) Uani 1 1 d . . . . .
H114 H 0.142840 0.512719 0.811006 0.188 Uiso 1 1 calc R U . . .
C115 C 0.23723(11) 0.49837(11) 1.02895(16) 0.1067(13) Uani 1 1 d . . . . .
C116 C 0.25895(11) 0.53096(11) 1.03717(14) 0.0980(11) Uani 1 1 d . . . . .
H116 H 0.257547 0.546404 1.019647 0.118 Uiso 1 1 calc R U . . .
C117 C 0.28215(11) 0.54146(10) 1.06946(15) 0.0997(12) Uani 1 1 d . . . . .
C118 C 0.28396(13) 0.51771(12) 1.09523(17) 0.1210(15) Uani 1 1 d . . . . .
H118 H 0.299253 0.523928 1.118083 0.145 Uiso 1 1 calc R U . . .
C119 C 0.26358(15) 0.48585(13) 1.0870(2) 0.1367(18) Uani 1 1 d . . . . .
H119 H 0.265309 0.470345 1.103904 0.164 Uiso 1 1 calc R U . . .
C120 C 0.24032(13) 0.47588(12) 1.0540(2) 0.1280(16) Uani 1 1 d . . . . .
H120 H 0.226662 0.453813 1.048599 0.154 Uiso 1 1 calc R U . . .
C121 C 0.30502(10) 0.57704(10) 1.07527(13) 0.0920(11) Uani 1 1 d . . . . .
C122 C 0.29327(10) 0.59840(11) 1.07829(13) 0.0932(11) Uani 1 1 d . . . . .
H122 H 0.270857 0.589752 1.077816 0.112 Uiso 1 1 calc R U . . .
C123 C 0.31293(10) 0.63221(10) 1.08200(12) 0.0876(10) Uani 1 1 d . . . . .
C124 C 0.34632(10) 0.64532(10) 1.08216(12) 0.0883(10) Uani 1 1 d . . . . .
C125 C 0.35896(10) 0.62416(11) 1.08177(13) 0.0930(11) Uani 1 1 d . . . . .
H125 H 0.381333 0.632930 1.084102 0.112 Uiso 1 1 calc R U . . .
C126 C 0.33968(11) 0.59117(11) 1.07811(13) 0.0980(12) Uani 1 1 d . . . . .
C127 C 0.35566(11) 0.57058(11) 1.07587(16) 0.1042(12) Uani 1 1 d . . . . .
C128 C 0.37826(14) 0.57385(14) 1.10769(17) 0.1281(16) Uani 1 1 d . . . . .
H128 H 0.383325 0.588620 1.130997 0.154 Uiso 1 1 calc R U . . .
C129 C 0.39307(15) 0.55597(16) 1.1055(2) 0.1424(19) Uani 1 1 d . . . . .
H129 H 0.407967 0.558311 1.127457 0.171 Uiso 1 1 calc R U . . .
C130 C 0.38629(15) 0.53419(15) 1.0708(2) 0.1443(19) Uani 1 1 d . . . . .
H130 H 0.396469 0.521812 1.069533 0.173 Uiso 1 1 calc R U . . .
C131 C 0.36404(13) 0.53085(12) 1.03750(17) 0.1186(14) Uani 1 1 d . . . . .
C132 C 0.34941(11) 0.54946(11) 1.04065(16) 0.1068(13) Uani 1 1 d . . . . .
H132 H 0.334918 0.547772 1.018422 0.128 Uiso 1 1 calc R U . . .
C133 C 0.2672(2) 0.4274(2) 0.8540(3) 0.211(4) Uani 1 1 d . . . . .
H133 H 0.267514 0.414850 0.830312 0.253 Uiso 1 1 calc R U . . .
C134 C 0.2378(3) 0.4271(3) 0.8629(4) 0.272(6) Uani 1 1 d . . . . .
H134 H 0.220405 0.417226 0.843148 0.327 Uiso 1 1 calc R U . . .
C135 C 0.2356(2) 0.4419(3) 0.9018(3) 0.242(5) Uani 1 1 d . . . . .
H135 H 0.216326 0.440648 0.911221 0.290 Uiso 1 1 calc R U . . .
C136 C 0.2642(2) 0.4586(2) 0.9252(3) 0.189(3) Uani 1 1 d . . . . .
H136 H 0.264583 0.470269 0.950418 0.227 Uiso 1 1 calc R U . . .
C137 C 0.29181(15) 0.45887(15) 0.9136(2) 0.1379(18) Uani 1 1 d . . . . .
C138 C 0.32206(14) 0.47464(12) 0.93995(18) 0.1195(15) Uani 1 1 d . . . . .
C139 C 0.32711(14) 0.49392(13) 0.97702(19) 0.1200(14) Uani 1 1 d . . . . .
H139 H 0.310647 0.497521 0.987114 0.144 Uiso 1 1 calc R U . . .
C140 C 0.35664(15) 0.50794(12) 0.99929(17) 0.1158(14) Uani 1 1 d . . . . .
C141 C 0.38066(13) 0.50200(13) 0.9827(2) 0.1227(15) Uani 1 1 d . . . . .
H141 H 0.400765 0.510640 0.996802 0.147 Uiso 1 1 calc R U . . .
C142 C 0.37373(17) 0.48282(15) 0.9446(2) 0.1253(16) Uani 1 1 d . . . . .
C143 C 0.39781(17) 0.47543(16) 0.9241(2) 0.1357(17) Uani 1 1 d . . . . .
C144 C 0.4267(2) 0.48249(19) 0.9451(3) 0.168(2) Uani 1 1 d . . . . .
H144 H 0.431637 0.491672 0.973621 0.202 Uiso 1 1 calc R U . . .
C145 C 0.4478(2) 0.4756(3) 0.9231(4) 0.208(3) Uani 1 1 d . . . . .
H145 H 0.467221 0.479499 0.936014 0.250 Uiso 1 1 calc R U . . .
C146 C 0.4385(3) 0.4622(3) 0.8791(4) 0.238(5) Uani 1 1 d . . . . .
H146 H 0.452452 0.458014 0.862314 0.286 Uiso 1 1 calc R U . . .
C147 C 0.4097(2) 0.4557(2) 0.8619(3) 0.201(3) Uani 1 1 d . . . . .
H147 H 0.403643 0.446674 0.833383 0.241 Uiso 1 1 calc R U . . .
C148 C 0.3136(4) 0.3806(3) 0.9082(3) 0.267(6) Uani 1 1 d . . . . .
H148 H 0.312003 0.390855 0.933809 0.320 Uiso 1 1 calc R U . . .
C149 C 0.3043(4) 0.3480(4) 0.9106(4) 0.328(9) Uani 1 1 d . . . . .
H149 H 0.298342 0.336986 0.937837 0.394 Uiso 1 1 calc R U . . .
C150 C 0.3039(5) 0.3321(2) 0.8718(4) 0.405(14) Uani 1 1 d . . . . .
H150 H 0.297107 0.310019 0.872650 0.486 Uiso 1 1 calc R U . . .
C151 C 0.0351(3) 0.6865(4) 0.8321(3) 0.296(8) Uani 1 1 d . . . . .
H151 H 0.025563 0.687542 0.805401 0.355 Uiso 1 1 calc R U . . .
C152 C 0.0571(2) 0.6752(2) 0.8331(3) 0.183(3) Uani 1 1 d . . . . .
C153 C 0.06710(16) 0.66454(16) 0.79192(19) 0.1424(19) Uani 1 1 d . . . . .
C154 C 0.05224(14) 0.65936(15) 0.7510(2) 0.1395(18) Uani 1 1 d . . . . .
H154 H 0.034967 0.663147 0.747446 0.167 Uiso 1 1 calc R U . . .
C155 C 0.06270(11) 0.64846(12) 0.71471(17) 0.1134(14) Uani 1 1 d . . . . .
C156 C 0.08859(12) 0.64325(12) 0.72226(19) 0.1179(14) Uani 1 1 d . . . . .
H156 H 0.097044 0.636865 0.698798 0.142 Uiso 1 1 calc R U . . .
C157 C 0.35239(13) 0.45423(13) 0.7650(2) 0.1154(14) Uani 1 1 d . . . . .
C158 C 0.35889(15) 0.48682(13) 0.7775(2) 0.1338(17) Uani 1 1 d . . . . .
C159 C 0.3716(2) 0.51277(18) 0.7468(2) 0.172(3) Uani 1 1 d . . . . .
H159 H 0.376571 0.510132 0.717539 0.207 Uiso 1 1 calc R U . . .
C160 C 0.3765(2) 0.54359(18) 0.7625(3) 0.200(3) Uani 1 1 d . . . . .
H160 H 0.382746 0.560870 0.742794 0.240 Uiso 1 1 calc R U . . .
C161 C 0.3721(2) 0.5468(2) 0.8051(4) 0.185(3) Uani 1 1 d . . . . .
H161 H 0.376625 0.566973 0.816227 0.222 Uiso 1 1 calc R U . . .
C162 C 0.3606(2) 0.5200(2) 0.8342(3) 0.179(3) Uani 1 1 d . . . . .
H162 H 0.356735 0.522725 0.864026 0.215 Uiso 1 1 calc R U . . .
C163 C 0.2053(2) 0.3864(3) 0.6915(3) 0.207(4) Uani 1 1 d . . . . .
H163 H 0.185817 0.385175 0.699427 0.248 Uiso 1 1 calc R U . . .
C164 C 0.2246(3) 0.3859(4) 0.7246(3) 0.282(7) Uani 1 1 d . . . . .
H164 H 0.218716 0.385166 0.754539 0.339 Uiso 1 1 calc R U . . .
C165 C 0.2534(3) 0.3863(4) 0.7133(3) 0.263(6) Uani 1 1 d . . . . .
H165 H 0.265438 0.382813 0.734794 0.316 Uiso 1 1 calc R U . . .
C166 C 0.26300(19) 0.3920(2) 0.6709(3) 0.178(3) Uani 1 1 d . . . . .
H166 H 0.283905 0.396638 0.663501 0.214 Uiso 1 1 calc R U . . .
C167 C 0.24239(16) 0.39103(17) 0.6378(3) 0.149(2) Uani 1 1 d . . . . .
C168 C 0.24817(14) 0.39325(15) 0.5885(2) 0.1304(16) Uani 1 1 d . . . . .
C169 C 0.27669(13) 0.39437(14) 0.5707(2) 0.1302(16) Uani 1 1 d . . . . .
H169 H 0.292408 0.394493 0.589395 0.156 Uiso 1 1 calc R U . . .
C170 C 0.11538(13) 0.72013(13) 0.5255(2) 0.1286(16) Uani 1 1 d . . . . .
C171 C 0.25578(14) 0.39508(16) 0.4982(2) 0.1442(19) Uani 1 1 d . . . . .
H171 H 0.257612 0.395254 0.467182 0.173 Uiso 1 1 calc R U . . .
C172 C 0.22970(15) 0.39467(16) 0.5177(2) 0.1393(18) Uani 1 1 d . . . . .
C173 C 0.20320(17) 0.3961(2) 0.4938(3) 0.165(2) Uani 1 1 d . . . . .
C174 C 0.2020(2) 0.3978(3) 0.4486(4) 0.217(4) Uani 1 1 d . . . . .
H174 H 0.218684 0.398447 0.431612 0.261 Uiso 1 1 calc R U . . .
C175 C 0.1778(3) 0.3988(4) 0.4275(4) 0.273(6) Uani 1 1 d . . . . .
H175 H 0.178765 0.401954 0.396668 0.327 Uiso 1 1 calc R U . . .
C176 C 0.1507(4) 0.3949(5) 0.4520(4) 0.313(9) Uani 1 1 d . . . . .
H176 H 0.131765 0.391580 0.438148 0.375 Uiso 1 1 calc R U . . .
C177 C 0.1544(2) 0.3963(3) 0.4977(4) 0.256(5) Uani 1 1 d . . . . .
H177 H 0.138743 0.397580 0.514847 0.307 Uiso 1 1 calc R U . . .
C178 C 0.3052(3) 0.7109(3) 0.3669(6) 0.285(6) Uani 1 1 d . U . . .
H178 H 0.288193 0.689522 0.365087 0.342 Uiso 1 1 calc R U . . .
C179 C 0.3355(3) 0.7156(3) 0.3783(6) 0.323(7) Uani 1 1 d . U . . .
H179 H 0.338835 0.698545 0.386589 0.388 Uiso 1 1 calc R U . . .
C180 C 0.3620(3) 0.7494(3) 0.3764(6) 0.324(7) Uani 1 1 d . U . . .
H180 H 0.383412 0.754823 0.382107 0.388 Uiso 1 1 calc R U . . .
C181 C 0.3546(3) 0.7725(2) 0.3661(5) 0.261(5) Uani 1 1 d . U . . .
H181 H 0.371246 0.793878 0.362915 0.313 Uiso 1 1 calc R U . . .
C182 C 0.32331(17) 0.76534(14) 0.3601(3) 0.168(2) Uani 1 1 d . U . . .
C183 C 0.31259(19) 0.78897(13) 0.3536(2) 0.1390(19) Uani 1 1 d . . . . .
C184 C 0.33368(15) 0.82286(14) 0.3611(2) 0.147(2) Uani 1 1 d . . . . .
H184 H 0.355322 0.830860 0.368885 0.177 Uiso 1 1 calc R U . . .
C185 C 0.15623(12) 0.47747(16) 0.35654(18) 0.1245(15) Uani 1 1 d . . . . .
C186 C 0.29081(16) 0.83121(16) 0.3406(2) 0.1474(19) Uani 1 1 d . . . . .
H186 H 0.282507 0.844958 0.335304 0.177 Uiso 1 1 calc R U . . .
C187 C 0.27184(16) 0.7988(2) 0.3322(2) 0.152(2) Uani 1 1 d . . . . .
C188 C 0.2374(2) 0.7832(2) 0.3157(3) 0.189(3) Uani 1 1 d . . . . .
C189 C 0.2228(3) 0.8007(3) 0.3031(4) 0.267(6) Uani 1 1 d . . . . .
H189 H 0.233769 0.823282 0.305484 0.320 Uiso 1 1 calc R U . . .
C190 C 0.1896(3) 0.7828(4) 0.2858(6) 0.341(9) Uani 1 1 d . . . . .
H190 H 0.179204 0.793521 0.274547 0.409 Uiso 1 1 calc R U . . .
C191 C 0.1743(3) 0.7491(4) 0.2870(7) 0.349(10) Uani 1 1 d . . . . .
H191 H 0.152299 0.736579 0.280231 0.419 Uiso 1 1 calc R U . . .
C192 C 0.1926(3) 0.7341(3) 0.2988(5) 0.300(7) Uani 1 1 d . . . . .
H192 H 0.181434 0.711570 0.297045 0.360 Uiso 1 1 calc R U . . .
C193 C 0.4033(4) 0.5295(4) 0.5147(5) 0.209(4) Uani 1 1 d . . . . .
H193 H 0.390183 0.510185 0.529952 0.251 Uiso 1 1 calc R U . . .
C194 C 0.4302(3) 0.5442(4) 0.5846(5) 0.294(8) Uani 1 1 d . . . . .
H19A H 0.428634 0.523288 0.585710 0.442 Uiso 1 1 calc R U . . .
H19B H 0.413408 0.543970 0.602756 0.442 Uiso 1 1 calc R U . . .
H19C H 0.451079 0.560417 0.595801 0.442 Uiso 1 1 calc R U . . .
C195 C 0.4458(5) 0.5813(4) 0.5154(9) 0.444(18) Uani 1 1 d . . . . .
H19D H 0.436898 0.578965 0.485795 0.666 Uiso 1 1 calc R U . . .
H19E H 0.467800 0.585800 0.513314 0.666 Uiso 1 1 calc R U . . .
H19F H 0.445284 0.598872 0.530533 0.666 Uiso 1 1 calc R U . . .
F1 F 0.11286(19) 0.47944(15) 0.6891(3) 0.284(3) Uani 1 1 d . . . . .
F2 F 0.1436(2) 0.5179(2) 0.6456(2) 0.314(4) Uani 1 1 d . . . . .
F3 F 0.1467(2) 0.55257(16) 0.6928(5) 0.437(8) Uani 1 1 d . . . . .
F4 F 0.11600(19) 0.51198(19) 0.73969(19) 0.277(3) Uani 1 1 d . . . . .
F5 F 0.09970(15) 0.5160(2) 0.6728(2) 0.285(3) Uani 1 1 d . . . . .
F6 F 0.15929(19) 0.5151(3) 0.7093(3) 0.339(5) Uani 1 1 d . . . . .
F7 F 0.30250(16) 0.46978(16) 0.5890(3) 0.273(3) Uani 1 1 d . . . . .
F8 F 0.3494(3) 0.5138(4) 0.5810(4) 0.476(10) Uani 1 1 d . . . . .
F9 F 0.3591(2) 0.5139(3) 0.6446(3) 0.420(8) Uani 1 1 d . . . . .
F10 F 0.3136(3) 0.4768(3) 0.6549(4) 0.397(7) Uani 1 1 d . . . . .
F11 F 0.3392(3) 0.4649(3) 0.6196(3) 0.340(5) Uani 1 1 d . . . . .
F12 F 0.3159(2) 0.5123(3) 0.6225(5) 0.425(8) Uani 1 1 d . . . . .
F13 F 0.3617(3) 0.7902(4) 0.2522(3) 0.430(8) Uani 1 1 d . . . . .
F14 F 0.3730(3) 0.8395(3) 0.2295(7) 0.475(10) Uani 1 1 d . . . . .
F15 F 0.3675(4) 0.8218(4) 0.1652(5) 0.465(9) Uani 1 1 d . . . . .
F16 F 0.3603(2) 0.7750(2) 0.1879(4) 0.374(6) Uani 1 1 d . . . . .
F17 F 0.39933(13) 0.81607(14) 0.20900(15) 0.2072(17) Uani 1 1 d . . . . .
F18 F 0.3292(2) 0.7963(3) 0.2162(6) 0.468(9) Uani 1 1 d . . . . .
F19 F 0.5264(2) 0.5065(2) 0.88228(19) 0.315(4) Uani 1 1 d . . . . .
F20 F 0.5083(3) 0.4590(3) 0.9146(3) 0.341(5) Uani 1 1 d . . . . .
F21 F 0.5541(2) 0.4811(3) 0.9437(2) 0.358(6) Uani 1 1 d . . . . .
F22 F 0.5768(4) 0.5211(3) 0.9219(7) 0.583(17) Uani 1 1 d . . . . .
F23 F 0.52978(15) 0.50684(16) 0.95382(16) 0.235(2) Uani 1 1 d . . . . .
F24 F 0.5618(3) 0.4916(3) 0.8725(2) 0.365(6) Uani 1 1 d . . . . .
F25 F 0.3292(4) 0.5854(3) 0.9546(3) 0.399(7) Uani 1 1 d . . . . .
F26 F 0.2940(2) 0.5414(3) 0.9364(4) 0.350(5) Uani 1 1 d . . . . .
F27 F 0.3387(4) 0.5532(3) 0.9136(4) 0.405(7) Uani 1 1 d . . . . .
F28 F 0.2987(5) 0.5479(4) 0.8680(5) 0.529(11) Uani 1 1 d . . . . .
F29 F 0.3452(2) 0.6014(3) 0.8878(5) 0.424(7) Uani 1 1 d . . . . .
F30 F 0.2938(2) 0.5832(2) 0.9061(5) 0.435(8) Uani 1 1 d . . . . .
N1 N 0.25618(13) 0.70949(12) 0.27359(17) 0.1609(19) Uani 1 1 d . . . . .
N2 N 0.21698(12) 0.67937(11) 0.33960(16) 0.1418(15) Uani 1 1 d . . . . .
N3 N 0.23006(14) 0.72125(14) 0.40393(19) 0.173(2) Uani 1 1 d . . . . .
N4 N 0.20210(12) 0.44304(13) 0.60585(17) 0.1477(16) Uani 1 1 d . . . . .
N5 N 0.14433(12) 0.39294(14) 0.61333(16) 0.1373(14) Uani 1 1 d . . . . .
N6 N 0.14861(16) 0.34191(17) 0.5942(3) 0.198(3) Uani 1 1 d . . . . .
N7 N 0.12484(12) 0.43082(12) 0.83101(17) 0.1411(15) Uani 1 1 d . . . . .
N8 N 0.08550(10) 0.45188(10) 0.84959(14) 0.1169(11) Uani 1 1 d . . . . .
N9 N 0.09758(13) 0.47644(13) 0.92948(16) 0.1450(15) Uani 1 1 d . . . . .
N10 N 0.22400(16) 0.74769(17) 0.3123(2) 0.215(3) Uani 1 1 d . . . . .
N11 N 0.28268(13) 0.77768(12) 0.34004(16) 0.1342(14) Uani 1 1 d . . . . .
N12 N 0.29849(16) 0.73398(15) 0.3584(2) 0.178(2) Uani 1 1 d . . . . .
N13 N 0.17982(14) 0.39605(17) 0.5201(2) 0.183(2) Uani 1 1 d . . . . .
N14 N 0.22612(11) 0.39330(13) 0.5627(2) 0.1393(14) Uani 1 1 d . . . . .
N15 N 0.21310(13) 0.38870(15) 0.6477(2) 0.1624(18) Uani 1 1 d . . . . .
N16 N 0.16202(11) 0.50310(11) 0.86463(15) 0.1253(12) Uani 1 1 d . . . . .
N17 N 0.16298(11) 0.46967(12) 0.93177(14) 0.1194(12) Uani 1 1 d . . . . .
N18 N 0.10563(13) 0.41530(13) 0.93425(19) 0.1626(19) Uani 1 1 d . . . . .
N19 N 0.29325(14) 0.44371(14) 0.87645(19) 0.1522(17) Uani 1 1 d . . . . .
N20 N 0.34583(14) 0.47023(11) 0.92441(16) 0.1279(13) Uani 1 1 d . . . . .
N21 N 0.39009(14) 0.46200(14) 0.8851(2) 0.1512(17) Uani 1 1 d . . . . .
N22 N 0.35500(12) 0.49145(11) 0.82098(18) 0.1383(14) Uani 1 1 d . . . . .
N23 N 0.34175(11) 0.43322(13) 0.79825(15) 0.1324(13) Uani 1 1 d . . . . .
N24 N 0.32491(18) 0.39793(14) 0.8702(2) 0.193(3) Uani 1 1 d . . . . .
N25 N 0.4267(3) 0.5516(3) 0.5401(5) 0.222(4) Uani 1 1 d . . . . .
O1 O 0.39454(17) 0.5286(2) 0.4735(3) 0.251(4) Uani 1 1 d . . . . .
P1 P 0.13116(6) 0.51751(6) 0.69151(8) 0.1720(7) Uani 1 1 d . . . . .
P2 P 0.33102(8) 0.49177(10) 0.61741(12) 0.2127(11) Uani 1 1 d . . . . .
P3 P 0.36426(10) 0.80593(10) 0.21153(15) 0.2445(13) Uani 1 1 d . . . . .
P4 P 0.54391(12) 0.49674(13) 0.91145(11) 0.2369(16) Uani 1 1 d . . . . .
P5 P 0.31676(12) 0.56910(12) 0.90668(17) 0.2587(14) Uani 1 1 d . . . . .
Zn1 Zn 0.12301(2) 0.45664(2) 0.88937(2) 0.1330(3) Uani 1 1 d . . . . .
Zn2 Zn 0.33969(2) 0.44815(2) 0.86277(2) 0.1440(3) Uani 1 1 d . . . . .
Zn3 Zn 0.18630(2) 0.39268(2) 0.59214(3) 0.1565(3) Uani 1 1 d . . . . .
Zn4 Zn 0.25173(2) 0.72794(2) 0.33786(3) 0.1600(3) Uani 1 1 d . . . . .


_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 N1 1.308(8) . ?
C1 C2 1.368(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.333(7) . ?
C5 C6 1.501(8) . ?
C6 N2 1.330(7) . ?
C6 C7 1.404(7) . ?
C7 C8 1.382(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(7) . ?
C8 C16 1.519(7) . ?
C9 C10 1.368(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.324(7) . ?
C10 C11 1.536(8) . ?
C11 N3 1.349(8) . ?
C11 C12 1.416(9) . ?
C12 C13 1.397(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.338(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.322(10) . ?
C14 H14 0.9300 . ?
C15 N3 1.346(8) . ?
C15 H15 0.9300 . ?
C16 C21 1.372(6) . ?
C16 C17 1.364(7) . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(6) . ?
C20 C22 1.529(6) . ?
C21 H21 0.9300 . ?
C22 C27 1.383(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.387(6) . ?
C23 C40 1.487(7) . ?
C24 C25 1.416(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(6) . ?
C25 C28 1.458(6) . ?
C26 C27 1.408(6) . ?
C26 C39 1.442(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(6) . ?
C28 C33 1.403(6) . ?
C29 C30 1.374(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.419(6) . ?
C30 C46 1.501(6) . ?
C31 C32 1.370(6) . ?
C31 C52 1.503(6) . ?
C32 C33 1.405(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.483(6) . ?
C34 C39 1.409(6) . ?
C34 C35 1.413(6) . ?
C35 C36 1.376(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(6) . ?
C36 C58 1.498(6) . ?
C37 C38 1.417(6) . ?
C37 C64 1.494(7) . ?
C38 C39 1.376(6) . ?
C38 H38 0.9300 . ?
C40 C45 1.360(7) . ?
C40 C41 1.400(6) . ?
C41 C42 1.401(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.364(8) . ?
C42 C185 1.485(7) . ?
C43 C44 1.393(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.366(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.381(6) . ?
C46 C51 1.407(6) . ?
C47 C48 1.367(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.346(7) . ?
C48 C70 1.496(7) . ?
C49 C50 1.402(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.349(7) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.364(6) . ?
C52 C57 1.384(6) . ?
C53 C54 1.392(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.395(7) . ?
C54 C92 1.458(7) . ?
C55 C56 1.378(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.371(7) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.388(6) . ?
C58 C63 1.392(7) . ?
C59 C60 1.391(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.368(7) . ?
C60 C155 1.478(7) . ?
C61 C62 1.368(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.392(7) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C69 1.366(7) . ?
C64 C65 1.424(6) . ?
C65 C66 1.375(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.369(7) . ?
C66 C170 1.504(7) . ?
C67 C68 1.391(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.378(7) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.382(7) . ?
C70 C78 1.369(7) . ?
C71 C72 1.411(7) . ?
C71 H71 0.9300 . ?
C72 N5 1.321(7) . ?
C72 C73 1.440(8) . ?
C73 C74 1.325(9) . ?
C73 N4 1.341(7) . ?
C74 C75 1.459(11) . ?
C74 H74 0.9300 . ?
C75 C76 1.413(13) . ?
C75 H75 0.9300 . ?
C76 C77 1.303(12) . ?
C76 H76 0.9300 . ?
C77 N4 1.351(10) . ?
C77 H77 0.9300 . ?
C78 C79 1.360(8) . ?
C78 H78 0.9300 . ?
C79 N5 1.337(7) . ?
C79 C80 1.485(9) . ?
C80 C81 1.365(11) . ?
C80 N6 1.373(9) . ?
C81 C82 1.487(13) . ?
C81 H81 0.9300 . ?
C82 C83 1.425(16) . ?
C82 H82 0.9300 . ?
C83 C84 1.298(14) . ?
C83 H83 0.9300 . ?
C84 N6 1.302(10) . ?
C84 H84 0.9300 . ?
C85 N7 1.295(9) . ?
C85 C86 1.356(10) . ?
C85 H85 0.9300 . ?
C86 C87 1.412(11) . ?
C86 H86 0.9300 . ?
C87 C88 1.358(9) . ?
C87 H87 0.9300 . ?
C88 C89 1.352(8) . ?
C88 H88 0.9300 . ?
C89 N7 1.348(7) . ?
C89 C90 1.479(8) . ?
C90 N8 1.340(6) . ?
C90 C91 1.383(7) . ?
C91 C92 1.413(7) . ?
C91 H91 0.9300 . ?
C92 C93 1.378(6) . ?
C93 C94 1.384(7) . ?
C93 H93 0.9300 . ?
C94 N8 1.315(6) . ?
C94 C95 1.509(7) . ?
C95 N9 1.317(7) . ?
C95 C96 1.374(8) . ?
C96 C97 1.382(8) . ?
C96 H96 0.9300 . ?
C97 C98 1.374(10) . ?
C97 H97 0.9300 . ?
C98 C99 1.352(10) . ?
C98 H98 0.9300 . ?
C99 N9 1.372(8) . ?
C99 H99 0.9300 . ?
C100 N18 1.292(8) . ?
C100 C101 1.426(13) . ?
C100 H100 0.9300 . ?
C101 C102 1.382(13) . ?
C101 H101 0.9300 . ?
C102 C103 1.446(11) . ?
C102 H102 0.9300 . ?
C103 C104 1.374(10) . ?
C103 H103 0.9300 . ?
C104 N18 1.331(8) . ?
C104 C105 1.547(8) . ?
C105 N17 1.324(7) . ?
C105 C106 1.381(7) . ?
C106 C107 1.376(7) . ?
C106 H106 0.9300 . ?
C107 C108 1.402(6) . ?
C107 C115 1.487(6) . ?
C108 C109 1.377(6) . ?
C108 H108 0.9300 . ?
C109 N17 1.316(6) . ?
C109 C110 1.453(7) . ?
C110 N16 1.334(6) . ?
C110 C111 1.363(8) . ?
C111 C112 1.417(9) . ?
C111 H111 0.9300 . ?
C112 C113 1.357(10) . ?
C112 H112 0.9300 . ?
C113 C114 1.350(10) . ?
C113 H113 0.9300 . ?
C114 N16 1.394(8) . ?
C114 H114 0.9300 . ?
C115 C120 1.370(6) . ?
C115 C116 1.387(6) . ?
C116 C117 1.357(6) . ?
C116 H116 0.9300 . ?
C117 C118 1.403(6) . ?
C117 C121 1.493(6) . ?
C118 C119 1.351(7) . ?
C118 H118 0.9300 . ?
C119 C120 1.375(7) . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
C121 C122 1.384(6) . ?
C121 C126 1.436(6) . ?
C122 C123 1.401(5) . ?
C122 H122 0.9300 . ?
C123 C124 1.384(5) . ?
C123 C124 1.467(5) 3_565 ?
C124 C125 1.405(5) . ?
C125 C126 1.368(6) . ?
C125 H125 0.9300 . ?
C126 C127 1.510(6) . ?
C127 C132 1.379(6) . ?
C127 C128 1.382(6) . ?
C128 C129 1.348(7) . ?
C128 H128 0.9300 . ?
C129 C130 1.383(7) . ?
C129 H129 0.9300 . ?
C130 C131 1.400(7) . ?
C130 H130 0.9300 . ?
C131 C132 1.374(6) . ?
C131 C140 1.492(7) . ?
C132 H132 0.9300 . ?
C133 N19 1.273(9) . ?
C133 C134 1.414(12) . ?
C133 H133 0.9300 . ?
C134 C135 1.388(11) . ?
C134 H134 0.9300 . ?
C135 C136 1.373(10) . ?
C135 H135 0.9300 . ?
C136 C137 1.349(9) . ?
C136 H136 0.9300 . ?
C137 N19 1.341(7) . ?
C137 C138 1.473(8) . ?
C138 N20 1.331(6) . ?
C138 C139 1.378(7) . ?
C139 C140 1.385(7) . ?
C139 H139 0.9300 . ?
C140 C141 1.396(7) . ?
C141 C142 1.389(8) . ?
C141 H141 0.9300 . ?
C142 N20 1.298(7) . ?
C142 C143 1.486(8) . ?
C143 N21 1.290(7) . ?
C143 C144 1.390(9) . ?
C144 C145 1.366(10) . ?
C144 H144 0.9300 . ?
C145 C146 1.427(12) . ?
C145 H145 0.9300 . ?
C146 C147 1.346(13) . ?
C146 H146 0.9300 . ?
C147 N21 1.308(9) . ?
C147 H147 0.9300 . ?
C148 N24 1.346(10) . ?
C148 C149 1.383(13) . ?
C148 H148 0.9300 . ?
C149 C150 1.376(14) . ?
C149 H149 0.9300 . ?
C150 C151 1.368(12) 2_665 ?
C150 H150 0.9300 . ?
C151 C152 1.393(10) . ?
C151 H151 0.9300 . ?
C152 N24 1.342(8) 3_565 ?
C152 C153 1.495(8) . ?
C153 N23 1.346(7) 3_565 ?
C153 C154 1.368(7) . ?
C154 C155 1.395(7) . ?
C154 H154 0.9300 . ?
C155 C156 1.389(7) . ?
C156 C157 1.390(7) 3_565 ?
C156 H156 0.9300 . ?
C157 N23 1.316(6) . ?
C157 C158 1.467(7) . ?
C158 N22 1.344(7) . ?
C158 C159 1.406(8) . ?
C159 C160 1.440(9) . ?
C159 H159 0.9300 . ?
C160 C161 1.310(10) . ?
C160 H160 0.9300 . ?
C161 C162 1.405(10) . ?
C161 H161 0.9300 . ?
C162 N22 1.308(8) . ?
C162 H162 0.9300 . ?
C163 N15 1.349(9) . ?
C163 C164 1.355(11) . ?
C163 H163 0.9300 . ?
C164 C165 1.399(12) . ?
C164 H164 0.9300 . ?
C165 C166 1.324(10) . ?
C165 H165 0.9300 . ?
C166 C167 1.375(9) . ?
C166 H166 0.9300 . ?
C167 N15 1.371(7) . ?
C167 C168 1.492(8) . ?
C168 N14 1.301(7) . ?
C168 C169 1.431(7) . ?
C169 C170 1.354(7) 2_665 ?
C169 H169 0.9300 . ?
C170 C171 1.401(8) 3_565 ?
C171 C172 1.359(8) . ?
C171 H171 0.9300 . ?
C172 N14 1.350(7) . ?
C172 C173 1.476(9) . ?
C173 C174 1.357(10) . ?
C173 N13 1.359(8) . ?
C174 C175 1.328(12) . ?
C174 H174 0.9300 . ?
C175 C176 1.408(14) . ?
C175 H175 0.9300 . ?
C176 C177 1.373(12) . ?
C176 H176 0.9300 . ?
C177 N13 1.386(9) . ?
C177 H177 0.9300 . ?
C178 N12 1.313(13) . ?
C178 C179 1.385(15) . ?
C178 H178 0.9300 . ?
C179 C180 1.467(15) . ?
C179 H179 0.9300 . ?
C180 C181 1.344(12) . ?
C180 H180 0.9300 . ?
C181 C182 1.360(11) . ?
C181 H181 0.9300 . ?
C182 N12 1.362(8) . ?
C182 C183 1.459(9) . ?
C183 N11 1.307(8) . ?
C183 C184 1.426(8) . ?
C184 C185 1.393(8) 3_565 ?
C184 H184 0.9300 . ?
C185 C186 1.345(8) 2_665 ?
C186 C187 1.365(9) . ?
C186 H186 0.9300 . ?
C187 N11 1.356(8) . ?
C187 C188 1.501(10) . ?
C188 C189 1.374(12) . ?
C188 N10 1.480(11) . ?
C189 C190 1.463(14) . ?
C189 H189 0.9300 . ?
C190 C191 1.389(17) . ?
C190 H190 0.9300 . ?
C191 C192 1.419(17) . ?
C191 H191 0.9300 . ?
C192 N10 1.355(14) . ?
C192 H192 0.9300 . ?
C193 N25 1.321(14) . ?
C193 O1 1.291(13) . ?
C193 H193 0.9300 . ?
C194 N25 1.405(15) . ?
C194 H19A 0.9600 . ?
C194 H19B 0.9600 . ?
C194 H19C 0.9600 . ?
C195 N25 1.44(2) . ?
C195 H19D 0.9600 . ?
C195 H19E 0.9600 . ?
C195 H19F 0.9600 . ?
F1 P1 1.568(6) . ?
F2 P1 1.489(6) . ?
F3 P1 1.446(7) . ?
F4 P1 1.570(6) . ?
F5 P1 1.562(6) . ?
F6 P1 1.494(6) . ?
F7 P2 1.494(7) . ?
F8 P2 1.458(10) . ?
F9 P2 1.462(9) . ?
F10 P2 1.361(8) . ?
F11 P2 1.512(7) . ?
F12 P2 1.482(9) . ?
F13 P3 1.399(8) . ?
F14 P3 1.530(11) . ?
F15 P3 1.545(10) . ?
F16 P3 1.555(11) . ?
F17 P3 1.487(6) . ?
F18 P3 1.498(10) . ?
F19 P4 1.432(6) . ?
F20 P4 1.747(12) . ?
F21 P4 1.440(7) . ?
F21 F22 1.774(16) . ?
F22 P4 1.437(16) . ?
F23 P4 1.613(6) . ?
F24 P4 1.530(7) . ?
F25 P5 1.593(10) . ?
F26 P5 1.504(9) . ?
F27 P5 1.574(10) . ?
F28 P5 1.489(11) . ?
F29 P5 1.556(11) . ?
F30 P5 1.538(8) . ?
N1 Zn4 2.162(5) . ?
N2 Zn4 2.060(5) . ?
N3 Zn4 2.172(6) . ?
N4 Zn3 2.158(6) . ?
N5 Zn3 2.098(4) . ?
N6 Zn3 2.170(7) . ?
N7 Zn1 2.156(5) . ?
N8 Zn1 2.057(4) . ?
N9 Zn1 2.216(5) . ?
N10 Zn4 2.105(8) . ?
N11 Zn4 2.068(5) . ?
N12 Zn4 2.180(7) . ?
N13 Zn3 2.187(6) . ?
N14 Zn3 2.072(5) . ?
N15 Zn3 2.154(6) . ?
N16 Zn1 2.182(5) . ?
N17 Zn1 2.101(4) . ?
N18 Zn1 2.170(5) . ?
N19 Zn2 2.148(5) . ?
N20 Zn2 2.064(5) . ?
N21 Zn2 2.243(6) . ?
N22 Zn2 2.195(5) . ?
N23 Zn2 2.070(4) . ?
N24 Zn2 2.135(6) . ?

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
N1 C1 C2 123.4(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 117.9(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 C6 114.3(5) . . ?
C4 C5 C6 124.1(5) . . ?
N2 C6 C7 122.4(5) . . ?
N2 C6 C5 114.1(5) . . ?
C7 C6 C5 123.1(5) . . ?
C6 C7 C8 118.1(5) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 C16 121.6(4) . . ?
C7 C8 C16 119.8(5) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 C11 111.1(5) . . ?
C9 C10 C11 125.3(6) . . ?
N3 C11 C12 122.8(6) . . ?
N3 C11 C10 116.1(6) . . ?
C12 C11 C10 121.1(6) . . ?
C11 C12 C13 114.4(7) . . ?
C11 C12 H12 122.8 . . ?
C13 C12 H12 122.8 . . ?
C14 C13 C12 122.9(8) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C15 C14 C13 118.1(8) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N3 C15 C14 125.1(7) . . ?
N3 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C21 C16 C17 118.3(4) . . ?
C21 C16 C8 120.2(4) . . ?
C17 C16 C8 121.5(5) . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 C22 119.8(4) . . ?
C19 C20 C22 121.0(4) . . ?
C16 C21 C20 121.8(4) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C27 C22 C23 120.4(4) . . ?
C27 C22 C20 117.2(5) . . ?
C23 C22 C20 122.2(4) . . ?
C24 C23 C22 117.3(4) . . ?
C24 C23 C40 119.9(5) . . ?
C22 C23 C40 122.8(4) . . ?
C23 C24 C25 123.3(5) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 C28 121.2(5) . . ?
C26 C25 C28 120.4(4) . . ?
C25 C26 C27 118.0(4) . . ?
C25 C26 C39 120.9(4) . . ?
C27 C26 C39 120.7(5) . . ?
C22 C27 C26 122.3(5) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C29 C28 C33 118.1(4) . . ?
C29 C28 C25 122.1(4) . . ?
C33 C28 C25 119.6(5) . . ?
C30 C29 C28 123.6(4) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C29 C30 C31 117.8(5) . . ?
C29 C30 C46 119.2(4) . . ?
C31 C30 C46 123.0(4) . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 C52 119.1(4) . . ?
C30 C31 C52 121.6(5) . . ?
C31 C32 C33 122.7(4) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C28 C33 C32 118.1(5) . . ?
C28 C33 C34 119.8(5) . . ?
C32 C33 C34 122.1(5) . . ?
C39 C34 C35 117.9(5) . . ?
C39 C34 C33 119.5(5) . . ?
C35 C34 C33 122.4(5) . . ?
C36 C35 C34 123.3(5) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 C36 C37 119.0(4) . . ?
C35 C36 C58 119.7(5) . . ?
C37 C36 C58 121.3(5) . . ?
C36 C37 C38 118.3(5) . . ?
C36 C37 C64 124.8(5) . . ?
C38 C37 C64 116.7(5) . . ?
C39 C38 C37 123.6(5) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C38 C39 C34 117.7(5) . . ?
C38 C39 C26 122.4(5) . . ?
C34 C39 C26 119.8(5) . . ?
C45 C40 C41 119.0(5) . . ?
C45 C40 C23 121.4(4) . . ?
C41 C40 C23 119.6(4) . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 119.1(5) . . ?
C43 C42 C185 120.9(5) . . ?
C41 C42 C185 120.0(5) . . ?
C42 C43 C44 119.4(6) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 121.2(6) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C44 120.5(5) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C51 116.9(4) . . ?
C47 C46 C30 121.4(4) . . ?
C51 C46 C30 121.6(4) . . ?
C48 C47 C46 124.0(4) . . ?
C48 C47 H47 118.0 . . ?
C46 C47 H47 118.0 . . ?
C49 C48 C47 117.7(4) . . ?
C49 C48 C70 122.1(5) . . ?
C47 C48 C70 120.2(5) . . ?
C48 C49 C50 120.8(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 120.8(5) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C46 119.7(4) . . ?
C50 C51 H51 120.1 . . ?
C46 C51 H51 120.1 . . ?
C53 C52 C57 118.2(4) . . ?
C53 C52 C31 121.3(4) . . ?
C57 C52 C31 120.5(4) . . ?
C52 C53 C54 122.4(4) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C55 117.6(4) . . ?
C53 C54 C92 121.1(4) . . ?
C55 C54 C92 121.3(5) . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 119.3(5) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C52 C57 C56 121.5(5) . . ?
C52 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C59 C58 C63 117.3(4) . . ?
C59 C58 C36 121.2(4) . . ?
C63 C58 C36 121.5(4) . . ?
C58 C59 C60 122.0(4) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C61 C60 C59 118.7(4) . . ?
C61 C60 C155 121.0(5) . . ?
C59 C60 C155 120.2(5) . . ?
C60 C61 C62 121.4(5) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C63 C62 C61 119.4(5) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C58 C63 C62 121.2(5) . . ?
C58 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C69 C64 C65 117.9(5) . . ?
C69 C64 C37 122.6(4) . . ?
C65 C64 C37 119.6(4) . . ?
C66 C65 C64 121.0(5) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C65 119.7(5) . . ?
C67 C66 C170 122.1(5) . . ?
C65 C66 C170 118.2(5) . . ?
C66 C67 C68 119.9(5) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.4(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C64 C69 C68 121.0(5) . . ?
C64 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C71 C70 C78 116.7(5) . . ?
C71 C70 C48 122.7(5) . . ?
C78 C70 C48 120.5(5) . . ?
C70 C71 C72 120.3(5) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
N5 C72 C71 119.6(5) . . ?
N5 C72 C73 116.3(5) . . ?
C71 C72 C73 124.0(6) . . ?
C74 C73 N4 119.8(6) . . ?
C74 C73 C72 125.3(6) . . ?
N4 C73 C72 114.9(6) . . ?
C73 C74 C75 123.9(8) . . ?
C73 C74 H74 118.1 . . ?
C75 C74 H74 118.1 . . ?
C76 C75 C74 110.7(9) . . ?
C76 C75 H75 124.7 . . ?
C74 C75 H75 124.7 . . ?
C77 C76 C75 123.7(8) . . ?
C77 C76 H76 118.2 . . ?
C75 C76 H76 118.2 . . ?
N4 C77 C76 122.2(8) . . ?
N4 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C79 C78 C70 121.6(6) . . ?
C79 C78 H78 119.2 . . ?
C70 C78 H78 119.2 . . ?
N5 C79 C78 120.8(6) . . ?
N5 C79 C80 112.4(5) . . ?
C78 C79 C80 126.8(6) . . ?
C81 C80 N6 123.5(7) . . ?
C81 C80 C79 120.7(7) . . ?
N6 C80 C79 115.8(7) . . ?
C80 C81 C82 115.1(9) . . ?
C80 C81 H81 122.4 . . ?
C82 C81 H81 122.4 . . ?
C83 C82 C81 116.3(10) . . ?
C83 C82 H82 121.9 . . ?
C81 C82 H82 121.9 . . ?
C82 C83 C84 121.3(10) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
N6 C84 C83 123.7(9) . . ?
N6 C84 H84 118.1 . . ?
C83 C84 H84 118.1 . . ?
N7 C85 C86 125.4(7) . . ?
N7 C85 H85 117.3 . . ?
C86 C85 H85 117.3 . . ?
C85 C86 C87 118.3(7) . . ?
C85 C86 H86 120.8 . . ?
C87 C86 H86 120.8 . . ?
C86 C87 C88 115.4(7) . . ?
C86 C87 H87 122.3 . . ?
C88 C87 H87 122.3 . . ?
C89 C88 C87 122.4(7) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
N7 C89 C88 121.5(6) . . ?
N7 C89 C90 113.1(5) . . ?
C88 C89 C90 125.2(6) . . ?
N8 C90 C91 121.2(5) . . ?
N8 C90 C89 115.4(5) . . ?
C91 C90 C89 123.3(5) . . ?
C92 C91 C90 120.5(5) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C93 C92 C91 116.1(5) . . ?
C93 C92 C54 122.6(5) . . ?
C91 C92 C54 121.3(5) . . ?
C92 C93 C94 119.8(5) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 H93 120.1 . . ?
N8 C94 C93 123.5(5) . . ?
N8 C94 C95 112.6(5) . . ?
C93 C94 C95 123.8(5) . . ?
N9 C95 C96 121.2(6) . . ?
N9 C95 C94 115.7(5) . . ?
C96 C95 C94 122.9(6) . . ?
C95 C96 C97 122.3(6) . . ?
C95 C96 H96 118.9 . . ?
C97 C96 H96 118.9 . . ?
C96 C97 C98 114.8(7) . . ?
C96 C97 H97 122.6 . . ?
C98 C97 H97 122.6 . . ?
C99 C98 C97 122.1(7) . . ?
C99 C98 H98 118.9 . . ?
C97 C98 H98 118.9 . . ?
N9 C99 C98 121.4(7) . . ?
N9 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
N18 C100 C101 121.9(8) . . ?
N18 C100 H100 119.1 . . ?
C101 C100 H100 119.1 . . ?
C102 C101 C100 118.2(9) . . ?
C102 C101 H101 120.9 . . ?
C100 C101 H101 120.9 . . ?
C101 C102 C103 119.9(9) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 114.2(7) . . ?
C104 C103 H103 122.9 . . ?
C102 C103 H103 122.9 . . ?
N18 C104 C103 126.1(6) . . ?
N18 C104 C105 113.6(6) . . ?
C103 C104 C105 120.3(6) . . ?
N17 C105 C106 120.7(5) . . ?
N17 C105 C104 115.9(5) . . ?
C106 C105 C104 123.4(6) . . ?
C105 C106 C107 119.8(5) . . ?
C105 C106 H106 120.1 . . ?
C107 C106 H106 120.1 . . ?
C108 C107 C106 116.9(4) . . ?
C108 C107 C115 121.4(4) . . ?
C106 C107 C115 121.6(4) . . ?
C107 C108 C109 120.9(4) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 H108 119.6 . . ?
N17 C109 C108 119.4(4) . . ?
N17 C109 C110 114.3(4) . . ?
C108 C109 C110 126.3(5) . . ?
N16 C110 C111 123.1(5) . . ?
N16 C110 C109 115.6(5) . . ?
C111 C110 C109 121.3(5) . . ?
C110 C111 C112 119.6(6) . . ?
C110 C111 H111 120.2 . . ?
C112 C111 H111 120.2 . . ?
C113 C112 C111 118.3(7) . . ?
C113 C112 H112 120.9 . . ?
C111 C112 H112 120.9 . . ?
C112 C113 C114 118.6(7) . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
N16 C114 C113 124.6(6) . . ?
N16 C114 H114 117.7 . . ?
C113 C114 H114 117.7 . . ?
C120 C115 C116 117.6(4) . . ?
C120 C115 C107 120.6(4) . . ?
C116 C115 C107 121.8(4) . . ?
C117 C116 C115 123.4(4) . . ?
C117 C116 H116 118.3 . . ?
C115 C116 H116 118.3 . . ?
C116 C117 C118 117.3(4) . . ?
C116 C117 C121 119.7(4) . . ?
C118 C117 C121 122.9(4) . . ?
C119 C118 C117 120.2(5) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C118 C119 C120 121.3(5) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 H119 119.4 . . ?
C115 C120 C119 120.2(4) . . ?
C115 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C122 C121 C126 116.2(4) . . ?
C122 C121 C117 120.3(4) . . ?
C126 C121 C117 123.4(4) . . ?
C121 C122 C123 124.3(4) . . ?
C121 C122 H122 117.9 . . ?
C123 C122 H122 117.9 . . ?
C124 C123 C122 118.2(4) . . ?
C124 C123 C124 120.1(4) . 3_565 ?
C122 C123 C124 121.5(4) . 3_565 ?
C123 C124 C125 118.8(4) . . ?
C123 C124 C123 119.9(4) . 2_665 ?
C125 C124 C123 121.3(4) . 2_665 ?
C126 C125 C124 122.6(4) . . ?
C126 C125 H125 118.7 . . ?
C124 C125 H125 118.7 . . ?
C125 C126 C121 119.6(4) . . ?
C125 C126 C127 118.7(4) . . ?
C121 C126 C127 121.6(4) . . ?
C132 C127 C128 118.5(4) . . ?
C132 C127 C126 120.7(4) . . ?
C128 C127 C126 120.7(4) . . ?
C129 C128 C127 121.1(5) . . ?
C129 C128 H128 119.5 . . ?
C127 C128 H128 119.5 . . ?
C130 C129 C128 120.6(5) . . ?
C130 C129 H129 119.7 . . ?
C128 C129 H129 119.7 . . ?
C129 C130 C131 119.7(5) . . ?
C129 C130 H130 120.2 . . ?
C131 C130 H130 120.2 . . ?
C132 C131 C130 118.4(5) . . ?
C132 C131 C140 120.7(5) . . ?
C130 C131 C140 120.9(5) . . ?
C131 C132 C127 121.7(4) . . ?
C131 C132 H132 119.1 . . ?
C127 C132 H132 119.1 . . ?
N19 C133 C134 124.2(7) . . ?
N19 C133 H133 117.9 . . ?
C134 C133 H133 117.9 . . ?
C135 C134 C133 118.5(8) . . ?
C135 C134 H134 120.7 . . ?
C133 C134 H134 120.7 . . ?
C136 C135 C134 114.3(8) . . ?
C136 C135 H135 122.8 . . ?
C134 C135 H135 122.8 . . ?
C135 C136 C137 123.5(7) . . ?
C135 C136 H136 118.2 . . ?
C137 C136 H136 118.3 . . ?
N19 C137 C136 121.1(6) . . ?
N19 C137 C138 114.6(6) . . ?
C136 C137 C138 124.3(6) . . ?
N20 C138 C139 120.3(5) . . ?
N20 C138 C137 115.0(5) . . ?
C139 C138 C137 124.6(6) . . ?
C138 C139 C140 120.1(5) . . ?
C138 C139 H139 119.9 . . ?
C140 C139 H139 119.9 . . ?
C141 C140 C139 117.8(5) . . ?
C141 C140 C131 120.0(5) . . ?
C139 C140 C131 122.0(5) . . ?
C140 C141 C142 118.2(5) . . ?
C140 C141 H141 120.9 . . ?
C142 C141 H141 120.9 . . ?
N20 C142 C141 122.3(5) . . ?
N20 C142 C143 115.4(6) . . ?
C141 C142 C143 122.3(7) . . ?
N21 C143 C144 121.9(6) . . ?
N21 C143 C142 115.2(7) . . ?
C144 C143 C142 122.8(7) . . ?
C145 C144 C143 118.6(8) . . ?
C145 C144 H144 120.7 . . ?
C143 C144 H144 120.7 . . ?
C144 C145 C146 116.6(8) . . ?
C144 C145 H145 121.7 . . ?
C146 C145 H145 121.7 . . ?
C147 C146 C145 120.5(8) . . ?
C147 C146 H146 119.8 . . ?
C145 C146 H146 119.8 . . ?
N21 C147 C146 120.1(9) . . ?
N21 C147 H147 119.9 . . ?
C146 C147 H147 119.9 . . ?
N24 C148 C149 122.4(8) . . ?
N24 C148 H148 118.8 . . ?
C149 C148 H148 118.8 . . ?
C148 C149 C150 118.7(8) . . ?
C148 C149 H149 120.7 . . ?
C150 C149 H149 120.7 . . ?
C151 C150 C149 120.3(9) 2_665 . ?
C151 C150 H150 119.9 2_665 . ?
C149 C150 H150 119.9 . . ?
C150 C151 C152 117.4(8) 3_565 . ?
C150 C151 H151 121.3 3_565 . ?
C152 C151 H151 121.3 . . ?
N24 C152 C151 123.5(6) 3_565 . ?
N24 C152 C153 113.7(6) 3_565 . ?
C151 C152 C153 122.6(7) . . ?
N23 C153 C154 120.6(5) 3_565 . ?
N23 C153 C152 114.5(5) 3_565 . ?
C154 C153 C152 124.8(6) . . ?
C153 C154 C155 120.8(5) . . ?
C153 C154 H154 119.6 . . ?
C155 C154 H154 119.6 . . ?
C154 C155 C156 116.8(5) . . ?
C154 C155 C60 121.3(5) . . ?
C156 C155 C60 121.9(5) . . ?
C155 C156 C157 119.8(5) . 3_565 ?
C155 C156 H156 120.1 . . ?
C157 C156 H156 120.1 3_565 . ?
N23 C157 C156 121.3(5) . 2_665 ?
N23 C157 C158 114.0(5) . . ?
C156 C157 C158 124.7(5) 2_665 . ?
N22 C158 C159 121.2(5) . . ?
N22 C158 C157 116.4(5) . . ?
C159 C158 C157 122.1(6) . . ?
C158 C159 C160 117.4(7) . . ?
C158 C159 H159 121.3 . . ?
C160 C159 H159 121.3 . . ?
C161 C160 C159 118.7(8) . . ?
C161 C160 H160 120.6 . . ?
C159 C160 H160 120.6 . . ?
C160 C161 C162 120.3(7) . . ?
C160 C161 H161 119.8 . . ?
C162 C161 H161 119.8 . . ?
N22 C162 C161 122.7(7) . . ?
N22 C162 H162 118.7 . . ?
C161 C162 H162 118.7 . . ?
N15 C163 C164 123.3(8) . . ?
N15 C163 H163 118.3 . . ?
C164 C163 H163 118.3 . . ?
C163 C164 C165 119.1(9) . . ?
C163 C164 H164 120.5 . . ?
C165 C164 H164 120.5 . . ?
C166 C165 C164 118.1(8) . . ?
C166 C165 H165 121.0 . . ?
C164 C165 H165 121.0 . . ?
C165 C166 C167 120.7(7) . . ?
C165 C166 H166 119.7 . . ?
C167 C166 H166 119.7 . . ?
N15 C167 C166 121.8(6) . . ?
N15 C167 C168 111.1(6) . . ?
C166 C167 C168 127.1(6) . . ?
N14 C168 C169 121.9(6) . . ?
N14 C168 C167 117.7(5) . . ?
C169 C168 C167 120.4(6) . . ?
C170 C169 C168 117.3(5) 2_665 . ?
C170 C169 H169 121.3 2_665 . ?
C168 C169 H169 121.3 . . ?
C169 C170 C171 120.0(5) 3_565 3_565 ?
C169 C170 C66 121.7(5) 3_565 . ?
C171 C170 C66 118.3(6) 3_565 . ?
C172 C171 C170 119.2(6) . 2_665 ?
C172 C171 H171 120.4 . . ?
C170 C171 H171 120.4 2_665 . ?
N14 C172 C171 121.1(5) . . ?
N14 C172 C173 113.0(6) . . ?
C171 C172 C173 125.8(7) . . ?
C174 C173 N13 120.9(6) . . ?
C174 C173 C172 123.2(7) . . ?
N13 C173 C172 115.9(7) . . ?
C175 C174 C173 122.5(9) . . ?
C175 C174 H174 118.7 . . ?
C173 C174 H174 118.7 . . ?
C174 C175 C176 119.9(11) . . ?
C174 C175 H175 120.1 . . ?
C176 C175 H175 120.0 . . ?
C177 C176 C175 115.0(11) . . ?
C177 C176 H176 122.5 . . ?
C175 C176 H176 122.5 . . ?
N13 C177 C176 124.7(10) . . ?
N13 C177 H177 117.6 . . ?
C176 C177 H177 117.6 . . ?
N12 C178 C179 125.5(9) . . ?
N12 C178 H178 117.2 . . ?
C179 C178 H178 117.2 . . ?
C180 C179 C178 114.8(10) . . ?
C180 C179 H179 122.6 . . ?
C178 C179 H179 122.6 . . ?
C179 C180 C181 118.1(10) . . ?
C179 C180 H180 121.0 . . ?
C181 C180 H180 121.0 . . ?
C182 C181 C180 121.8(9) . . ?
C182 C181 H181 119.1 . . ?
C180 C181 H181 119.1 . . ?
C181 C182 N12 121.2(7) . . ?
C181 C182 C183 125.7(6) . . ?
N12 C182 C183 113.1(7) . . ?
N11 C183 C184 121.2(6) . . ?
N11 C183 C182 116.9(5) . . ?
C184 C183 C182 122.0(7) . . ?
C185 C184 C183 118.7(6) 3_565 . ?
C185 C184 H184 120.6 3_565 . ?
C183 C184 H184 120.6 . . ?
C184 C185 C186 117.6(5) 2_665 2_665 ?
C184 C185 C42 119.0(5) 2_665 . ?
C186 C185 C42 123.4(6) 2_665 . ?
C185 C186 C187 121.5(7) 3_565 . ?
C185 C186 H186 119.2 3_565 . ?
C187 C186 H186 119.2 . . ?
N11 C187 C186 121.4(6) . . ?
N11 C187 C188 114.6(7) . . ?
C186 C187 C188 123.9(9) . . ?
C189 C188 N10 127.7(8) . . ?
C189 C188 C187 123.1(8) . . ?
N10 C188 C187 109.0(8) . . ?
C188 C189 C190 117.9(10) . . ?
C188 C189 H189 121.0 . . ?
C190 C189 H189 121.0 . . ?
C191 C190 C189 116.9(12) . . ?
C191 C190 H190 121.6 . . ?
C189 C190 H190 121.6 . . ?
C190 C191 C192 119.1(11) . . ?
C190 C191 H191 120.5 . . ?
C192 C191 H191 120.5 . . ?
N10 C192 C191 129.8(11) . . ?
N10 C192 H192 115.1 . . ?
C191 C192 H192 115.1 . . ?
N25 C193 O1 134.5(14) . . ?
N25 C193 H193 112.7 . . ?
O1 C193 H193 112.7 . . ?
N25 C194 H19A 109.5 . . ?
N25 C194 H19B 109.5 . . ?
H19A C194 H19B 109.5 . . ?
N25 C194 H19C 109.5 . . ?
H19A C194 H19C 109.5 . . ?
H19B C194 H19C 109.5 . . ?
N25 C195 H19D 109.5 . . ?
N25 C195 H19E 109.5 . . ?
H19D C195 H19E 109.5 . . ?
N25 C195 H19F 109.5 . . ?
H19D C195 H19F 109.5 . . ?
H19E C195 H19F 109.5 . . ?
P4 F21 F22 51.9(9) . . ?
P4 F22 F21 52.0(4) . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Zn4 125.5(4) . . ?
C5 N1 Zn4 116.0(4) . . ?
C10 N2 C6 117.9(5) . . ?
C10 N2 Zn4 122.3(4) . . ?
C6 N2 Zn4 119.8(4) . . ?
C15 N3 C11 116.7(6) . . ?
C15 N3 Zn4 128.8(5) . . ?
C11 N3 Zn4 114.5(4) . . ?
C73 N4 C77 119.6(7) . . ?
C73 N4 Zn3 115.8(4) . . ?
C77 N4 Zn3 124.6(6) . . ?
C72 N5 C79 120.8(5) . . ?
C72 N5 Zn3 117.8(4) . . ?
C79 N5 Zn3 121.0(4) . . ?
C84 N6 C80 119.6(7) . . ?
C84 N6 Zn3 124.9(6) . . ?
C80 N6 Zn3 115.4(5) . . ?
C85 N7 C89 116.9(6) . . ?
C85 N7 Zn1 126.8(5) . . ?
C89 N7 Zn1 116.3(4) . . ?
C94 N8 C90 118.7(4) . . ?
C94 N8 Zn1 122.2(4) . . ?
C90 N8 Zn1 118.8(4) . . ?
C95 N9 C99 118.0(6) . . ?
C95 N9 Zn1 114.8(4) . . ?
C99 N9 Zn1 127.2(5) . . ?
C192 N10 C188 107.8(9) . . ?
C192 N10 Zn4 132.8(8) . . ?
C188 N10 Zn4 118.4(5) . . ?
C183 N11 C187 119.1(5) . . ?
C183 N11 Zn4 119.0(5) . . ?
C187 N11 Zn4 121.5(4) . . ?
C178 N12 C182 117.9(8) . . ?
C178 N12 Zn4 127.0(6) . . ?
C182 N12 Zn4 115.0(5) . . ?
C177 N13 C173 115.8(8) . . ?
C177 N13 Zn3 129.1(7) . . ?
C173 N13 Zn3 115.0(5) . . ?
C168 N14 C172 120.4(5) . . ?
C168 N14 Zn3 118.6(4) . . ?
C172 N14 Zn3 121.0(4) . . ?
C163 N15 C167 116.0(6) . . ?
C163 N15 Zn3 127.1(5) . . ?
C167 N15 Zn3 116.7(5) . . ?
C110 N16 C114 115.4(5) . . ?
C110 N16 Zn1 116.0(4) . . ?
C114 N16 Zn1 128.6(4) . . ?
C109 N17 C105 122.2(4) . . ?
C109 N17 Zn1 120.2(4) . . ?
C105 N17 Zn1 117.2(4) . . ?
C100 N18 C104 119.5(6) . . ?
C100 N18 Zn1 124.4(5) . . ?
C104 N18 Zn1 116.0(4) . . ?
C133 N19 C137 117.8(6) . . ?
C133 N19 Zn2 126.7(5) . . ?
C137 N19 Zn2 115.5(4) . . ?
C142 N20 C138 121.1(5) . . ?
C142 N20 Zn2 120.0(4) . . ?
C138 N20 Zn2 118.4(4) . . ?
C143 N21 C147 122.1(7) . . ?
C143 N21 Zn2 114.3(4) . . ?
C147 N21 Zn2 123.5(6) . . ?
C158 N22 C162 119.2(5) . . ?
C158 N22 Zn2 113.8(4) . . ?
C162 N22 Zn2 127.0(5) . . ?
C157 N23 C153 120.5(4) . 2_665 ?
C157 N23 Zn2 120.5(4) . . ?
C153 N23 Zn2 118.6(4) 2_665 . ?
C152 N24 C148 117.4(7) 2_665 . ?
C152 N24 Zn2 117.0(5) 2_665 . ?
C148 N24 Zn2 125.5(6) . . ?
C195 N25 C193 110.6(17) . . ?
C195 N25 C194 129.3(16) . . ?
C193 N25 C194 120.1(14) . . ?
F3 P1 F6 96.7(7) . . ?
F3 P1 F2 92.2(6) . . ?
F6 P1 F2 87.9(4) . . ?
F3 P1 F5 89.4(6) . . ?
F6 P1 F5 173.9(6) . . ?
F2 P1 F5 92.1(4) . . ?
F3 P1 F1 177.3(7) . . ?
F6 P1 F1 86.0(5) . . ?
F2 P1 F1 87.8(5) . . ?
F5 P1 F1 87.9(4) . . ?
F3 P1 F4 95.5(6) . . ?
F6 P1 F4 90.9(4) . . ?
F2 P1 F4 172.3(5) . . ?
F5 P1 F4 88.3(4) . . ?
F1 P1 F4 84.6(4) . . ?
F10 P2 F12 83.8(7) . . ?
F10 P2 F8 167.8(10) . . ?
F12 P2 F8 85.2(8) . . ?
F10 P2 F7 89.9(7) . . ?
F12 P2 F7 87.1(6) . . ?
F8 P2 F7 95.0(7) . . ?
F10 P2 F9 91.1(7) . . ?
F12 P2 F9 92.3(9) . . ?
F8 P2 F9 83.9(7) . . ?
F7 P2 F9 178.8(7) . . ?
F10 P2 F11 82.5(7) . . ?
F12 P2 F11 165.4(7) . . ?
F8 P2 F11 108.9(7) . . ?
F7 P2 F11 87.8(5) . . ?
F9 P2 F11 93.1(7) . . ?
F13 P3 F18 88.3(7) . . ?
F13 P3 F17 90.0(6) . . ?
F18 P3 F17 177.5(8) . . ?
F13 P3 F14 99.2(10) . . ?
F18 P3 F14 88.1(8) . . ?
F17 P3 F14 90.3(5) . . ?
F13 P3 F16 87.1(8) . . ?
F18 P3 F16 99.4(7) . . ?
F17 P3 F16 82.5(5) . . ?
F14 P3 F16 170.4(8) . . ?
F13 P3 F15 176.5(10) . . ?
F18 P3 F15 93.2(8) . . ?
F17 P3 F15 88.5(6) . . ?
F14 P3 F15 84.0(9) . . ?
F16 P3 F15 89.5(8) . . ?
F19 P4 F21 166.8(7) . . ?
F19 P4 F24 92.7(4) . . ?
F21 P4 F24 93.9(4) . . ?
F19 P4 F22 116.4(10) . . ?
F21 P4 F22 76.1(10) . . ?
F24 P4 F22 80.1(7) . . ?
F19 P4 F23 89.1(3) . . ?
F21 P4 F23 85.9(3) . . ?
F24 P4 F23 171.9(7) . . ?
F22 P4 F23 92.1(7) . . ?
F19 P4 F20 86.8(6) . . ?
F21 P4 F20 80.7(6) . . ?
F24 P4 F20 102.0(7) . . ?
F22 P4 F20 156.8(11) . . ?
F23 P4 F20 86.0(4) . . ?
F28 P5 F29 108.0(10) . . ?
F28 P5 F25 166.7(11) . . ?
F29 P5 F25 85.2(8) . . ?
F28 P5 F26 87.0(9) . . ?
F29 P5 F26 164.7(8) . . ?
F25 P5 F26 80.0(7) . . ?
F28 P5 F30 89.4(9) . . ?
F29 P5 F30 91.2(7) . . ?
F25 P5 F30 88.3(7) . . ?
F26 P5 F30 91.9(7) . . ?
F28 P5 F27 94.3(8) . . ?
F29 P5 F27 93.6(7) . . ?
F25 P5 F27 86.7(6) . . ?
F26 P5 F27 82.0(6) . . ?
F30 P5 F27 172.7(8) . . ?
N8 Zn1 N17 170.19(18) . . ?
N8 Zn1 N7 75.57(19) . . ?
N17 Zn1 N7 111.48(18) . . ?
N8 Zn1 N16 99.61(17) . . ?
N17 Zn1 N16 73.76(18) . . ?
N7 Zn1 N16 92.69(18) . . ?
N8 Zn1 N18 109.88(19) . . ?
N17 Zn1 N18 76.92(19) . . ?
N7 Zn1 N18 95.1(2) . . ?
N16 Zn1 N18 150.51(19) . . ?
N8 Zn1 N9 74.47(18) . . ?
N17 Zn1 N9 98.85(17) . . ?
N7 Zn1 N9 149.65(19) . . ?
N16 Zn1 N9 96.94(18) . . ?
N18 Zn1 N9 90.5(2) . . ?
N23 Zn2 N20 169.5(2) . . ?
N23 Zn2 N24 76.1(2) . . ?
N20 Zn2 N24 111.0(2) . . ?
N23 Zn2 N19 111.4(2) . . ?
N20 Zn2 N19 76.0(2) . . ?
N24 Zn2 N19 97.1(3) . . ?
N23 Zn2 N22 75.1(2) . . ?
N20 Zn2 N22 97.67(19) . . ?
N24 Zn2 N22 151.2(2) . . ?
N19 Zn2 N22 92.5(2) . . ?
N23 Zn2 N21 98.6(2) . . ?
N20 Zn2 N21 74.2(2) . . ?
N24 Zn2 N21 90.2(3) . . ?
N19 Zn2 N21 149.9(2) . . ?
N22 Zn2 N21 95.1(2) . . ?
N14 Zn3 N5 172.4(2) . . ?
N14 Zn3 N4 104.8(2) . . ?
N5 Zn3 N4 75.0(2) . . ?
N14 Zn3 N6 105.5(2) . . ?
N5 Zn3 N6 74.9(2) . . ?
N4 Zn3 N6 149.7(2) . . ?
N14 Zn3 N15 75.7(2) . . ?
N5 Zn3 N15 112.0(2) . . ?
N4 Zn3 N15 93.4(2) . . ?
N6 Zn3 N15 94.4(3) . . ?
N14 Zn3 N13 75.1(2) . . ?
N5 Zn3 N13 97.3(2) . . ?
N4 Zn3 N13 95.1(2) . . ?
N6 Zn3 N13 92.3(3) . . ?
N15 Zn3 N13 150.8(2) . . ?
N11 Zn4 N2 173.2(2) . . ?
N11 Zn4 N10 75.4(2) . . ?
N2 Zn4 N10 100.3(2) . . ?
N11 Zn4 N12 75.2(2) . . ?
N2 Zn4 N12 109.5(2) . . ?
N10 Zn4 N12 150.0(2) . . ?
N11 Zn4 N3 98.8(2) . . ?
N2 Zn4 N3 76.0(2) . . ?
N10 Zn4 N3 92.2(3) . . ?
N12 Zn4 N3 98.2(2) . . ?
N11 Zn4 N1 109.48(19) . . ?
N2 Zn4 N1 75.77(19) . . ?
N10 Zn4 N1 94.0(3) . . ?
N12 Zn4 N1 90.1(2) . . ?
N3 Zn4 N1 151.7(2) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.055



