# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_20200914jhkz2234_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2094046'
loop_
_audit_author_name
_audit_author_address
rt
;NingXia University
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C87 H86 N12 O22 Zn3'
_chemical_formula_moiety         ?
_chemical_formula_weight         1847.78
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0258(7)
_cell_length_b                   23.6050(12)
_cell_length_c                   25.9645(13)
_cell_angle_alpha                97.984(2)
_cell_angle_beta                 95.386(3)
_cell_angle_gamma                97.759(2)
_cell_volume                     8379.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    5029
_cell_measurement_theta_min      3.0095
_cell_measurement_theta_max      48.798
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.732
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.194701
_exptl_absorpt_correction_T_max  0.299815
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      190(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE METALJET PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            29205
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         53.126
_diffrn_reflns_theta_full        53.126
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             29205
_reflns_number_gt                18095
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS V6.2.9/2018-03-17'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXTL XT 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         29205
_refine_ls_number_parameters     1131
_refine_ls_number_restraints     2517
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2141
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00011
_twin_individual_twin_matrix_12  0.00023
_twin_individual_twin_matrix_13  -0.99994
_twin_individual_twin_matrix_21  -1.00017
_twin_individual_twin_matrix_22  -0.0009
_twin_individual_twin_matrix_23  -0.00038
_twin_individual_twin_matrix_31  0.33788
_twin_individual_twin_matrix_32  1.0001
_twin_individual_twin_matrix_33  0.42433

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8021 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
O1 O 1.2249(3) 0.6955(2) 0.90469(18) 0.1145(13) Uani 1 1 d G U . . .
H1A H 1.230191 0.732569 0.904498 0.172 Uiso 1 1 d G U . . .
H1B H 1.221998 0.691655 0.937382 0.172 Uiso 1 1 d G U . . .
Zn1 Zn 0.54868(4) 0.14946(3) 0.20012(3) 0.0751(2) Uani 1 1 d . U . . .
Zn2 Zn 0.37128(4) 0.20652(3) 0.25954(3) 0.0701(2) Uani 1 1 d . U . . .
Zn3 Zn 0.93229(5) 0.58480(3) 0.80214(3) 0.0739(2) Uani 1 1 d . U . . .
O1_1 O -0.3222(4) 0.1404(2) 0.16888(19) 0.1278(14) Uani 1 1 d . U . . .
N1_1 N 0.0382(2) -0.08255(16) 0.01831(15) 0.0746(10) Uani 1 1 d . U . . .
H1_1 H 0.095344 -0.090115 0.010548 0.089 Uiso 1 1 calc R U . . .
C1_1 C -0.3295(5) 0.0902(4) 0.1669(3) 0.1193(18) Uani 1 1 d . U . . .
O2_1 O -0.3951(3) 0.0659(2) 0.1883(2) 0.1483(17) Uani 1 1 d . U . . .
N2_1 N -0.1180(3) -0.08674(18) 0.01469(16) 0.0821(11) Uani 1 1 d . U . . .
C3_1 C -0.1778(4) 0.0820(3) 0.1266(3) 0.1063(15) Uani 1 1 d . U . . .
H3_1 H -0.160300 0.122535 0.136874 0.128 Uiso 1 1 calc R U . . .
O3_1 O -0.1775(3) -0.31584(16) -0.19687(14) 0.0959(11) Uani 1 1 d . U . . .
C4_1 C -0.1134(4) 0.0505(3) 0.0986(2) 0.0981(14) Uani 1 1 d . U . . .
H4_1 H -0.053946 0.069688 0.090476 0.118 Uiso 1 1 calc R U . . .
O4_1 O -0.0293(2) -0.33286(15) -0.17126(13) 0.0851(10) Uani 1 1 d . U . . .
C5_1 C -0.1400(4) -0.0080(3) 0.0838(2) 0.0961(13) Uani 1 1 d . U . . .
O5_1 O 0.3243(2) 0.12512(15) 0.23263(13) 0.0856(9) Uani 1 1 d . U . . .
C6_1 C -0.2282(4) -0.0355(3) 0.0961(3) 0.1139(16) Uani 1 1 d . U . . .
H6_1 H -0.247712 -0.075787 0.084566 0.137 Uiso 1 1 calc R U . . .
O6_1 O 0.4214(2) 0.10706(16) 0.16993(14) 0.0906(10) Uani 1 1 d . U . . .
C7_1 C -0.2881(5) -0.0035(3) 0.1255(3) 0.1253(17) Uani 1 1 d . U . . .
H7_1 H -0.345488 -0.022376 0.136190 0.150 Uiso 1 1 calc R U . . .
C8_1 C -0.0764(4) -0.0425(2) 0.0545(2) 0.0882(13) Uani 1 1 d . U . . .
C9_1 C 0.0194(4) -0.0410(2) 0.0582(2) 0.0863(12) Uani 1 1 d . U . . .
C10_1 C -0.0457(4) -0.1079(2) -0.0051(2) 0.0856(13) Uani 1 1 d . U . . .
C11_1 C -0.0562(3) -0.1544(2) -0.04940(19) 0.0762(12) Uani 1 1 d . U . . .
C12_1 C 0.0176(3) -0.1869(2) -0.0567(2) 0.0851(13) Uani 1 1 d . U . . .
H12_1 H 0.077588 -0.176259 -0.035079 0.102 Uiso 1 1 calc R U . . .
C13_1 C 0.0046(3) -0.2356(2) -0.0961(2) 0.0812(12) Uani 1 1 d . U . . .
H13_1 H 0.053312 -0.259771 -0.099334 0.097 Uiso 1 1 calc R U . . .
C14_1 C -0.0802(3) -0.2477(2) -0.13010(18) 0.0723(11) Uani 1 1 d . U . . .
C15_1 C -0.1519(3) -0.2143(2) -0.12356(19) 0.0753(12) Uani 1 1 d . U . . .
H15_1 H -0.210302 -0.223276 -0.146723 0.090 Uiso 1 1 calc R U . . .
C16_1 C -0.1405(3) -0.1672(2) -0.08322(19) 0.0770(12) Uani 1 1 d . U . . .
H16_1 H -0.190598 -0.144070 -0.079203 0.092 Uiso 1 1 calc R U . . .
C17_1 C -0.0984(4) -0.3020(2) -0.16979(19) 0.0772(12) Uani 1 1 d . U . . .
C18_1 C 0.1024(3) -0.0065(2) 0.0913(2) 0.0845(12) Uani 1 1 d . U . . .
C19_1 C 0.0940(4) 0.0147(2) 0.1446(2) 0.0919(13) Uani 1 1 d . U . . .
H19_1 H 0.035182 0.005185 0.159065 0.110 Uiso 1 1 calc R U . . .
C20_1 C 0.1718(4) 0.0488(2) 0.1747(2) 0.0869(13) Uani 1 1 d . U . . .
H20_1 H 0.164832 0.065088 0.209443 0.104 Uiso 1 1 calc R U . . .
C21_1 C 0.2593(3) 0.0602(2) 0.1558(2) 0.0833(12) Uani 1 1 d . U . . .
C22_1 C 0.2716(4) 0.0386(2) 0.1057(2) 0.0880(13) Uani 1 1 d . U . . .
H22_1 H 0.332516 0.046141 0.092820 0.106 Uiso 1 1 calc R U . . .
C23_1 C 0.1903(3) 0.0042(2) 0.0731(2) 0.0869(13) Uani 1 1 d . U . . .
H23_1 H 0.197665 -0.011356 0.038211 0.104 Uiso 1 1 calc R U . . .
C24_1 C 0.3410(4) 0.1009(2) 0.1890(2) 0.0825(12) Uani 1 1 d . U . . .
C2_1 C -0.2616(4) 0.0562(3) 0.1387(3) 0.1110(15) Uani 1 1 d . U . . .
O1_2 O 1.2691(2) 0.24833(16) 0.28447(14) 0.0834(10) Uani 1 1 d . U . . .
C1_2 C 1.1840(3) 0.2627(2) 0.35879(19) 0.0766(12) Uani 1 1 d . U . . .
N1_2 N 1.0303(3) 0.39213(18) 0.48919(15) 0.0772(10) Uani 1 1 d . U . . .
O2_2 O 1.3002(3) 0.19783(18) 0.34884(15) 0.0964(11) Uani 1 1 d . U . . .
N2_2 N 0.8739(2) 0.39276(17) 0.47759(14) 0.0734(10) Uani 1 1 d . U . . .
H2_2 H 0.816508 0.402349 0.482331 0.088 Uiso 1 1 calc R U . . .
C2_2 C 1.1914(3) 0.2674(2) 0.4131(2) 0.0846(13) Uani 1 1 d . U . . .
H2A_2 H 1.237715 0.249227 0.431205 0.101 Uiso 1 1 calc R U . . .
O3_2 O 0.5839(2) 0.17458(15) 0.27530(13) 0.0803(9) Uani 1 1 d . U . . .
C3_2 C 1.1310(3) 0.2987(2) 0.4406(2) 0.0859(13) Uani 1 1 d . U . . .
H3_2 H 1.139797 0.304748 0.477833 0.103 Uiso 1 1 calc R U . . .
O4_2 O 0.4933(2) 0.24215(15) 0.30113(13) 0.0793(9) Uani 1 1 d . U . . .
C4_2 C 1.0566(3) 0.3218(2) 0.41425(19) 0.0769(11) Uani 1 1 d . U . . .
O5_2 O 1.0614(3) 0.59603(17) 0.71915(13) 0.0952(11) Uani 1 1 d . U . . .
C5_2 C 1.0461(3) 0.3141(2) 0.36009(18) 0.0759(11) Uani 1 1 d . U . . .
H5_2 H 0.994563 0.328058 0.341642 0.091 Uiso 1 1 calc R U . . .
O6_2 O 0.9104(2) 0.55941(15) 0.72640(13) 0.0840(9) Uani 1 1 d . U . . .
C7_2 C 0.9920(3) 0.3536(2) 0.44409(19) 0.0804(12) Uani 1 1 d . U . . .
C8_2 C 0.8956(3) 0.3529(2) 0.43831(19) 0.0814(12) Uani 1 1 d . U . . .
C9_2 C 0.9572(4) 0.4139(2) 0.5070(2) 0.0858(13) Uani 1 1 d . U . . .
C10_2 C 0.8142(3) 0.3199(2) 0.40102(18) 0.0766(11) Uani 1 1 d . U . . .
C11_2 C 0.8161(3) 0.2631(2) 0.37969(19) 0.0785(12) Uani 1 1 d . U . . .
H11_2 H 0.871313 0.245414 0.388018 0.094 Uiso 1 1 calc R U . . .
C12_2 C 0.7394(3) 0.2323(2) 0.34679(19) 0.0805(12) Uani 1 1 d . U . . .
H12_2 H 0.742649 0.193728 0.331431 0.097 Uiso 1 1 calc R U . . .
C13_2 C 0.6572(3) 0.2565(2) 0.33559(18) 0.0719(11) Uani 1 1 d . U . . .
C14_2 C 0.6559(3) 0.3144(2) 0.3563(2) 0.0829(12) Uani 1 1 d . U . . .
H14_2 H 0.600550 0.331997 0.347896 0.099 Uiso 1 1 calc R U . . .
C15_2 C 0.7327(3) 0.3456(2) 0.3880(2) 0.0825(12) Uani 1 1 d . U . . .
H15_2 H 0.731249 0.384911 0.401553 0.099 Uiso 1 1 calc R U . . .
C16_2 C 0.5717(3) 0.2222(2) 0.30139(19) 0.0764(12) Uani 1 1 d . U . . .
C17_2 C 0.9618(3) 0.4550(2) 0.55486(19) 0.0805(12) Uani 1 1 d . U . . .
C18_2 C 1.0497(3) 0.4882(2) 0.5757(2) 0.0846(13) Uani 1 1 d . U . . .
H18_2 H 1.105575 0.485488 0.558022 0.102 Uiso 1 1 calc R U . . .
C19_2 C 1.0554(3) 0.5250(2) 0.6223(2) 0.0848(13) Uani 1 1 d . U . . .
H19_2 H 1.115655 0.547604 0.636575 0.102 Uiso 1 1 calc R U . . .
C20_2 C 0.9740(3) 0.5297(2) 0.64879(18) 0.0782(12) Uani 1 1 d . U . . .
C21_2 C 0.8860(3) 0.4973(2) 0.62656(19) 0.0817(12) Uani 1 1 d . U . . .
H21_2 H 0.829643 0.500519 0.643704 0.098 Uiso 1 1 calc R U . . .
C22_2 C 0.8798(3) 0.4606(2) 0.57992(19) 0.0817(12) Uani 1 1 d . U . . .
H22_2 H 0.819110 0.438962 0.564858 0.098 Uiso 1 1 calc R U . . .
C23_2 C 0.9838(4) 0.5652(2) 0.7023(2) 0.0791(13) Uani 1 1 d . U . . .
C24_2 C 1.2569(3) 0.2339(2) 0.3296(2) 0.0801(13) Uani 1 1 d . U . . .
C6_2 C 1.1110(3) 0.2860(2) 0.3328(2) 0.0781(12) Uani 1 1 d . U . . .
H6_2 H 1.105492 0.282638 0.295716 0.094 Uiso 1 1 calc R U . . .
O1_3 O 0.7128(3) 0.54333(17) 0.77511(15) 0.0945(11) Uani 1 1 d . U . . .
C1_3 C 0.7418(4) 0.5408(2) 0.8206(2) 0.0855(13) Uani 1 1 d . U . . .
N1_3 N 0.3486(3) 0.4025(2) 0.98823(18) 0.0838(10) Uani 1 1 d . U . . .
O2_3 O 0.8292(3) 0.55585(17) 0.84195(14) 0.0921(10) Uani 1 1 d . U . . .
N2_3 N 0.5047(3) 0.41392(19) 0.98773(16) 0.0793(10) Uani 1 1 d . U . . .
H2_3 H 0.566004 0.411294 0.996298 0.095 Uiso 1 1 calc R U . . .
C2_3 C 0.6720(4) 0.5164(3) 0.8548(2) 0.0848(12) Uani 1 1 d . U . . .
O3_3 O 0.0541(3) 0.56382(18) 0.83424(15) 0.0923(10) Uani 1 1 d . U . . .
C3_3 C 0.7024(4) 0.4963(3) 0.8999(2) 0.0930(13) Uani 1 1 d . U . . .
H3_3 H 0.769881 0.498015 0.909629 0.112 Uiso 1 1 calc R U . . .
O4_3 O -0.0117(3) 0.4723(2) 0.8084(2) 0.1452(19) Uani 1 1 d . U . . .
C4_3 C 0.6379(4) 0.4737(3) 0.9314(2) 0.0941(13) Uani 1 1 d . U . . .
H4_3 H 0.661471 0.461103 0.962773 0.113 Uiso 1 1 calc R U . . .
O5_3 O 0.3873(2) 0.23897(14) 1.19363(13) 0.0758(8) Uani 1 1 d . U . . .
C5_3 C 0.5373(4) 0.4691(3) 0.9175(2) 0.0846(12) Uani 1 1 d . U . . .
O6_3 O 0.5365(2) 0.22461(15) 1.17443(13) 0.0807(9) Uani 1 1 d . U . . .
C7_3 C 0.5723(4) 0.5127(3) 0.8404(2) 0.0949(14) Uani 1 1 d . U . . .
H7_3 H 0.549332 0.525863 0.809228 0.114 Uiso 1 1 calc R U . . .
C8_3 C 0.4703(4) 0.4425(3) 0.9498(2) 0.0867(12) Uani 1 1 d . U . . .
C9_3 C 0.3716(4) 0.4349(3) 0.9499(2) 0.0898(13) Uani 1 1 d . U . . .
C10_3 C 0.4305(4) 0.3906(3) 1.0096(2) 0.0902(13) Uani 1 1 d . U . . .
C11_3 C 0.2939(4) 0.4562(3) 0.9201(2) 0.0903(12) Uani 1 1 d . U . . .
C12_3 C 0.2918(4) 0.5120(3) 0.9155(2) 0.0929(13) Uani 1 1 d . U . . .
H12_3 H 0.345388 0.539714 0.931899 0.112 Uiso 1 1 calc R U . . .
C13_3 C 0.2148(4) 0.5319(3) 0.8879(2) 0.0918(13) Uani 1 1 d . U . . .
H13_3 H 0.215987 0.571908 0.886019 0.110 Uiso 1 1 calc R U . . .
C15_3 C 0.1387(4) 0.4919(3) 0.8639(3) 0.0977(14) Uani 1 1 d . U . . .
C16_3 C 0.2168(4) 0.4169(3) 0.8955(3) 0.1083(15) Uani 1 1 d . U . . .
H16_3 H 0.216166 0.376947 0.897550 0.130 Uiso 1 1 calc R U . . .
C17_3 C 0.0541(4) 0.5114(3) 0.8340(3) 0.1039(16) Uani 1 1 d . U . . .
C18_3 C 0.4402(4) 0.3570(2) 1.0517(2) 0.0794(12) Uani 1 1 d . U . . .
C19_3 C 0.5270(4) 0.3348(2) 1.0639(2) 0.0820(12) Uani 1 1 d . U . . .
H19_3 H 0.581126 0.343784 1.045538 0.098 Uiso 1 1 calc R U . . .
C20_3 C 0.5334(3) 0.3007(2) 1.1016(2) 0.0778(12) Uani 1 1 d . U . . .
H20_3 H 0.591960 0.285819 1.109141 0.093 Uiso 1 1 calc R U . . .
C21_3 C 0.4545(3) 0.2870(2) 1.12987(19) 0.0742(11) Uani 1 1 d . U . . .
C22_3 C 0.3701(3) 0.3123(2) 1.1207(2) 0.0768(12) Uani 1 1 d . U . . .
H22_3 H 0.318023 0.306174 1.141169 0.092 Uiso 1 1 calc R U . . .
C23_3 C 0.3643(4) 0.3461(2) 1.0815(2) 0.0809(12) Uani 1 1 d . U . . .
H23_3 H 0.306888 0.362302 1.074617 0.097 Uiso 1 1 calc R U . . .
C24_3 C 0.4594(3) 0.2477(2) 1.16837(19) 0.0739(12) Uani 1 1 d . U . . .
C14_3 C 0.1395(5) 0.4344(3) 0.8676(3) 0.1143(16) Uani 1 1 d . U . . .
H14_3 H 0.086598 0.406427 0.850924 0.137 Uiso 1 1 calc R U . . .
C6_3 C 0.5054(4) 0.4890(3) 0.8730(2) 0.0918(13) Uani 1 1 d . U . . .
H6_3 H 0.437771 0.487021 0.863466 0.110 Uiso 1 1 calc R U . . .
C1_4 C 0.6522(6) 0.4799(4) 0.4553(3) 0.144(2) Uani 1 1 d D U . . .
H1_4 H 0.607356 0.445068 0.447262 0.172 Uiso 1 1 calc R U . . .
O1_4 O 0.7009(4) 0.4955(3) 0.4206(3) 0.163(2) Uani 1 1 d D U . . .
N1_4 N 0.6608(4) 0.5109(3) 0.5044(3) 0.139(2) Uani 1 1 d D U . . .
C2_4 C 0.6039(6) 0.4869(4) 0.5438(3) 0.161(3) Uani 1 1 d D U . . .
H2A_4 H 0.569006 0.516461 0.560359 0.241 Uiso 1 1 calc R U . . .
H2B_4 H 0.647760 0.474929 0.570565 0.241 Uiso 1 1 calc R U . . .
H2C_4 H 0.557383 0.453306 0.526623 0.241 Uiso 1 1 calc R U . . .
C3_4 C 0.7249(5) 0.5637(3) 0.5196(4) 0.154(3) Uani 1 1 d D U . . .
H3A_4 H 0.762790 0.571532 0.490845 0.231 Uiso 1 1 calc R U . . .
H3B_4 H 0.768663 0.560817 0.550508 0.231 Uiso 1 1 calc R U . . .
H3C_4 H 0.687421 0.595286 0.527946 0.231 Uiso 1 1 calc R U . . .
C1_5 C 1.3488(6) 0.8344(4) 0.9398(3) 0.151(2) Uani 1 1 d D U . . .
H1_5 H 1.388109 0.815033 0.917529 0.182 Uiso 1 1 calc R U . . .
O1_5 O 1.2690(4) 0.8071(3) 0.9442(3) 0.163(2) Uani 1 1 d D U . . .
N1_5 N 1.3867(5) 0.8892(3) 0.9632(3) 0.157(2) Uani 1 1 d D U . . .
C2_5 C 1.4835(6) 0.9169(4) 0.9566(4) 0.183(4) Uani 1 1 d D U . . .
H2A_5 H 1.514139 0.890164 0.933375 0.274 Uiso 1 1 calc R U . . .
H2B_5 H 1.522786 0.926854 0.990717 0.274 Uiso 1 1 calc R U . . .
H2C_5 H 1.478552 0.952097 0.941124 0.274 Uiso 1 1 calc R U . . .
C3_5 C 1.3299(7) 0.9206(4) 0.9993(4) 0.181(3) Uani 1 1 d D U . . .
H3A_5 H 1.303569 0.950858 0.982607 0.271 Uiso 1 1 calc R U . . .
H3B_5 H 1.371726 0.938409 1.031462 0.271 Uiso 1 1 calc R U . . .
H3C_5 H 1.276521 0.893583 1.007968 0.271 Uiso 1 1 calc R U . . .
C1_6 C 0.4660(6) 0.3120(4) 0.4318(3) 0.131(2) Uani 1 1 d D U . . .
H1_6 H 0.417903 0.289707 0.405947 0.157 Uiso 1 1 calc R U . . .
O1_6 O 0.4704(4) 0.3662(3) 0.4397(2) 0.1539(19) Uani 1 1 d D U . . .
N1_6 N 0.5280(5) 0.2842(3) 0.4592(3) 0.1409(19) Uani 1 1 d D U . . .
C2_6 C 0.5162(8) 0.2209(4) 0.4459(4) 0.176(3) Uani 1 1 d D U . . .
H2A_6 H 0.477545 0.208709 0.411711 0.265 Uiso 1 1 calc R U . . .
H2B_6 H 0.483186 0.203091 0.472603 0.265 Uiso 1 1 calc R U . . .
H2C_6 H 0.580022 0.208570 0.444448 0.265 Uiso 1 1 calc R U . . .
C3_6 C 0.6051(7) 0.3149(4) 0.4993(4) 0.177(3) Uani 1 1 d D U . . .
H3A_6 H 0.665225 0.322613 0.483365 0.265 Uiso 1 1 calc R U . . .
H3B_6 H 0.615189 0.290978 0.526770 0.265 Uiso 1 1 calc R U . . .
H3C_6 H 0.586611 0.351570 0.514670 0.265 Uiso 1 1 calc R U . . .
C1_7 C 0.7008(5) 0.6022(3) 0.6637(2) 0.1058(19) Uani 1 1 d . U . . .
H1A_7 H 0.688555 0.629872 0.639880 0.159 Uiso 1 1 calc R U . . .
H1B_7 H 0.653566 0.566875 0.653573 0.159 Uiso 1 1 calc R U . . .
H1C_7 H 0.766383 0.592692 0.661619 0.159 Uiso 1 1 calc R U . . .
C2_7 C 0.5885(4) 0.6315(3) 0.7264(3) 0.112(2) Uani 1 1 d . U . . .
H2A_7 H 0.558327 0.650486 0.699210 0.168 Uiso 1 1 calc R U . . .
H2B_7 H 0.586331 0.653893 0.760865 0.168 Uiso 1 1 calc R U . . .
H2C_7 H 0.553182 0.592384 0.724754 0.168 Uiso 1 1 calc R U . . .
N1_7 N 0.6917(3) 0.6279(2) 0.71765(17) 0.0899(13) Uani 1 1 d . U . . .
H1D_7 H 0.726506 0.664123 0.724579 0.108 Uiso 1 1 calc R U . . .
H1E_7 H 0.717128 0.606279 0.740307 0.108 Uiso 1 1 calc R U . . .
C1_8 C 1.2698(5) 0.6382(4) 0.7836(3) 0.143(3) Uani 1 1 d . U . . .
H1A_8 H 1.274002 0.637504 0.746065 0.215 Uiso 1 1 calc R U . . .
H1B_8 H 1.262625 0.598515 0.791494 0.215 Uiso 1 1 calc R U . . .
H1C_8 H 1.328840 0.660638 0.803533 0.215 Uiso 1 1 calc R U . . .
C2_8 C 1.1782(6) 0.7218(4) 0.7833(3) 0.135(2) Uani 1 1 d . U . . .
H2A_8 H 1.183896 0.719706 0.745805 0.203 Uiso 1 1 calc R U . . .
H2B_8 H 1.231236 0.749982 0.803177 0.203 Uiso 1 1 calc R U . . .
H2C_8 H 1.116066 0.733767 0.790716 0.203 Uiso 1 1 calc R U . . .
N1_8 N 1.1834(3) 0.6656(3) 0.79850(19) 0.1072(16) Uani 1 1 d . U . . .
H1D_8 H 1.128790 0.641328 0.783775 0.129 Uiso 1 1 calc R U . . .
H1E_8 H 1.183773 0.669015 0.833861 0.129 Uiso 1 1 calc R U . . .
C1_9 C 0.9100(10) 0.1467(5) 0.3075(7) 0.275(5) Uani 1 1 d . U . . .
H1A_9 H 0.907057 0.129609 0.339696 0.413 Uiso 1 1 calc R U . . .
H1B_9 H 0.910565 0.188586 0.315603 0.413 Uiso 1 1 calc R U . . .
H1C_9 H 0.853366 0.129533 0.282506 0.413 Uiso 1 1 calc R U . . .
C2_9 C 1.0301(10) 0.1562(5) 0.2319(7) 0.256(6) Uani 1 1 d . U . . .
H2A_9 H 1.091660 0.144437 0.222979 0.383 Uiso 1 1 calc R U . . .
H2B_9 H 0.978702 0.139430 0.203568 0.383 Uiso 1 1 calc R U . . .
H2C_9 H 1.035901 0.198483 0.236665 0.383 Uiso 1 1 calc R U . . .
N1_9 N 1.0052(10) 0.1346(5) 0.2828(6) 0.290(6) Uani 1 1 d . U . . .
H1D_9 H 1.055821 0.149453 0.307676 0.348 Uiso 1 1 calc R U . . .
H1E_9 H 1.003630 0.095570 0.277477 0.348 Uiso 1 1 calc R U . . .


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
O1 H1A 0.8700 . ?
O1 H1B 0.8699 . ?
Zn1 O3_2 1.956(3) . ?
Zn1 O6_1 1.960(3) . ?
Zn1 O6_3 2.003(4) 1_554 ?
Zn1 O1_1 2.077(5) 1_655 ?
Zn1 O2_1 2.214(5) 1_655 ?
Zn1 C1_1 2.492(6) 1_655 ?
Zn2 O4_2 1.953(3) . ?
Zn2 O5_1 1.953(3) . ?
Zn2 O1_2 1.956(3) 1_455 ?
Zn2 O5_3 1.989(4) 1_554 ?
Zn3 O4_1 1.954(3) 1_666 ?
Zn3 O6_2 1.957(3) . ?
Zn3 O2_3 1.959(4) . ?
Zn3 O3_3 1.984(4) 1_655 ?
O1_1 C1_1 1.169(9) . ?
N1_1 C10_1 1.298(6) . ?
N1_1 C9_1 1.395(5) . ?
N1_1 H1_1 0.8800 . ?
C1_1 O2_1 1.236(9) . ?
C1_1 C2_1 1.503(8) . ?
N2_1 C10_1 1.305(6) . ?
N2_1 C8_1 1.386(5) . ?
C3_1 C2_1 1.333(9) . ?
C3_1 C4_1 1.431(7) . ?
C3_1 H3_1 0.9500 . ?
O3_1 C17_1 1.235(5) . ?
C4_1 C5_1 1.372(8) . ?
C4_1 H4_1 0.9500 . ?
O4_1 C17_1 1.288(6) . ?
C5_1 C6_1 1.404(8) . ?
C5_1 C8_1 1.479(6) . ?
O5_1 C24_1 1.254(6) . ?
C6_1 C7_1 1.411(8) . ?
C6_1 H6_1 0.9500 . ?
O6_1 C24_1 1.271(6) . ?
C7_1 C2_1 1.395(9) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.334(7) . ?
C9_1 C18_1 1.454(6) . ?
C10_1 C11_1 1.458(6) . ?
C11_1 C16_1 1.377(6) . ?
C11_1 C12_1 1.380(6) . ?
C12_1 C13_1 1.408(6) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.384(6) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.368(6) . ?
C14_1 C17_1 1.506(6) . ?
C15_1 C16_1 1.399(6) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C18_1 C23_1 1.365(7) . ?
C18_1 C19_1 1.426(7) . ?
C19_1 C20_1 1.371(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.370(7) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.365(7) . ?
C21_1 C24_1 1.506(6) . ?
C22_1 C23_1 1.433(6) . ?
C22_1 H22_1 0.9500 . ?
C23_1 H23_1 0.9500 . ?
O1_2 C24_2 1.284(7) . ?
C1_2 C6_2 1.390(7) . ?
C1_2 C2_2 1.392(7) . ?
C1_2 C24_2 1.508(6) . ?
N1_2 C9_2 1.301(6) . ?
N1_2 C7_2 1.393(5) . ?
O2_2 C24_2 1.242(7) . ?
N2_2 C9_2 1.329(6) . ?
N2_2 C8_2 1.374(5) . ?
N2_2 H2_2 0.8800 . ?
C2_2 C3_2 1.382(7) . ?
C2_2 H2A_2 0.9500 . ?
O3_2 C16_2 1.270(5) . ?
C3_2 C4_2 1.406(7) . ?
C3_2 H3_2 0.9500 . ?
O4_2 C16_2 1.254(5) . ?
C4_2 C5_2 1.384(7) . ?
C4_2 C7_2 1.462(6) . ?
O5_2 C23_2 1.229(6) . ?
C5_2 C6_2 1.388(6) . ?
C5_2 H5_2 0.9500 . ?
O6_2 C23_2 1.256(6) . ?
C7_2 C8_2 1.343(6) . ?
C8_2 C10_2 1.480(6) . ?
C9_2 C17_2 1.458(6) . ?
C10_2 C11_2 1.381(7) . ?
C10_2 C15_2 1.400(7) . ?
C11_2 C12_2 1.364(6) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.379(6) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.401(7) . ?
C13_2 C16_2 1.490(6) . ?
C14_2 C15_2 1.353(6) . ?
C14_2 H14_2 0.9500 . ?
C15_2 H15_2 0.9500 . ?
C17_2 C22_2 1.386(6) . ?
C17_2 C18_2 1.387(6) . ?
C18_2 C19_2 1.376(6) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.396(7) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.389(6) . ?
C20_2 C23_2 1.505(6) . ?
C21_2 C22_2 1.376(6) . ?
C21_2 H21_2 0.9500 . ?
C22_2 H22_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
O1_3 C1_3 1.225(6) . ?
C1_3 O2_3 1.279(6) . ?
C1_3 C2_3 1.493(8) . ?
N1_3 C10_3 1.310(7) . ?
N1_3 C9_3 1.372(7) . ?
N2_3 C10_3 1.324(7) . ?
N2_3 C8_3 1.357(7) . ?
N2_3 H2_3 0.8800 . ?
C2_3 C3_3 1.377(8) . ?
C2_3 C7_3 1.401(7) . ?
O3_3 C17_3 1.236(7) . ?
C3_3 C4_3 1.380(8) . ?
C3_3 H3_3 0.9500 . ?
O4_3 C17_3 1.277(7) . ?
C4_3 C5_3 1.409(7) . ?
C4_3 H4_3 0.9500 . ?
O5_3 C24_3 1.265(6) . ?
C5_3 C6_3 1.368(8) . ?
C5_3 C8_3 1.454(8) . ?
O6_3 C24_3 1.281(5) . ?
C7_3 C6_3 1.432(8) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.372(7) . ?
C9_3 C11_3 1.461(8) . ?
C10_3 C18_3 1.444(8) . ?
C11_3 C12_3 1.344(8) . ?
C11_3 C16_3 1.368(8) . ?
C12_3 C13_3 1.410(8) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C15_3 1.364(8) . ?
C13_3 H13_3 0.9500 . ?
C15_3 C14_3 1.375(9) . ?
C15_3 C17_3 1.515(8) . ?
C16_3 C14_3 1.390(8) . ?
C16_3 H16_3 0.9500 . ?
C18_3 C23_3 1.389(7) . ?
C18_3 C19_3 1.416(7) . ?
C19_3 C20_3 1.354(7) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.410(7) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.412(6) . ?
C21_3 C24_3 1.459(7) . ?
C22_3 C23_3 1.381(7) . ?
C22_3 H22_3 0.9500 . ?
C23_3 H23_3 0.9500 . ?
C14_3 H14_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 O1_4 1.246(9) . ?
C1_4 N1_4 1.365(8) . ?
C1_4 H1_4 0.9500 . ?
N1_4 C3_4 1.417(8) . ?
N1_4 C2_4 1.484(9) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C1_5 O1_5 1.237(8) . ?
C1_5 N1_5 1.365(9) . ?
C1_5 H1_5 0.9500 . ?
N1_5 C2_5 1.462(8) . ?
N1_5 C3_5 1.473(8) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C1_6 O1_6 1.260(8) . ?
C1_6 N1_6 1.363(9) . ?
C1_6 H1_6 0.9500 . ?
N1_6 C3_6 1.466(8) . ?
N1_6 C2_6 1.471(8) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C1_7 N1_7 1.472(7) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C2_7 N1_7 1.498(7) . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
N1_7 H1D_7 0.9100 . ?
N1_7 H1E_7 0.9100 . ?
C1_8 N1_8 1.505(8) . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
C2_8 N1_8 1.443(9) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
N1_8 H1D_8 0.9100 . ?
N1_8 H1E_8 0.9100 . ?
C1_9 N1_9 1.576(15) . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?
C2_9 N1_9 1.534(18) . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
N1_9 H1D_9 0.9100 . ?
N1_9 H1E_9 0.9100 . ?

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
H1A O1 H1B 104.5 . . ?
O3_2 Zn1 O6_1 123.17(15) . . ?
O3_2 Zn1 O6_3 101.84(14) . 1_554 ?
O6_1 Zn1 O6_3 98.30(15) . 1_554 ?
O3_2 Zn1 O1_1 105.93(17) . 1_655 ?
O6_1 Zn1 O1_1 124.89(18) . 1_655 ?
O6_3 Zn1 O1_1 94.25(18) 1_554 1_655 ?
O3_2 Zn1 O2_1 101.73(19) . 1_655 ?
O6_1 Zn1 O2_1 87.53(17) . 1_655 ?
O6_3 Zn1 O2_1 147.18(19) 1_554 1_655 ?
O1_1 Zn1 O2_1 57.3(2) 1_655 1_655 ?
O3_2 Zn1 C1_1 108.4(2) . 1_655 ?
O6_1 Zn1 C1_1 106.3(2) . 1_655 ?
O6_3 Zn1 C1_1 119.6(2) 1_554 1_655 ?
O1_1 Zn1 C1_1 27.8(2) 1_655 1_655 ?
O2_1 Zn1 C1_1 29.7(2) 1_655 1_655 ?
O4_2 Zn2 O5_1 129.61(15) . . ?
O4_2 Zn2 O1_2 107.86(13) . 1_455 ?
O5_1 Zn2 O1_2 112.67(15) . 1_455 ?
O4_2 Zn2 O5_3 100.14(14) . 1_554 ?
O5_1 Zn2 O5_3 101.46(15) . 1_554 ?
O1_2 Zn2 O5_3 99.39(15) 1_455 1_554 ?
O4_1 Zn3 O6_2 119.04(16) 1_666 . ?
O4_1 Zn3 O2_3 107.26(15) 1_666 . ?
O6_2 Zn3 O2_3 115.72(15) . . ?
O4_1 Zn3 O3_3 93.10(15) 1_666 1_655 ?
O6_2 Zn3 O3_3 112.33(15) . 1_655 ?
O2_3 Zn3 O3_3 106.63(17) . 1_655 ?
C1_1 O1_1 Zn1 96.3(5) . 1_455 ?
C10_1 N1_1 C9_1 106.2(4) . . ?
C10_1 N1_1 H1_1 126.9 . . ?
C9_1 N1_1 H1_1 126.9 . . ?
O1_1 C1_1 O2_1 117.9(6) . . ?
O1_1 C1_1 C2_1 121.0(8) . . ?
O2_1 C1_1 C2_1 121.2(8) . . ?
O1_1 C1_1 Zn1 55.9(4) . 1_455 ?
O2_1 C1_1 Zn1 62.6(4) . 1_455 ?
C2_1 C1_1 Zn1 171.2(6) . 1_455 ?
C1_1 O2_1 Zn1 87.7(5) . 1_455 ?
C10_1 N2_1 C8_1 105.7(4) . . ?
C2_1 C3_1 C4_1 122.2(6) . . ?
C2_1 C3_1 H3_1 118.9 . . ?
C4_1 C3_1 H3_1 118.9 . . ?
C5_1 C4_1 C3_1 118.2(6) . . ?
C5_1 C4_1 H4_1 120.9 . . ?
C3_1 C4_1 H4_1 120.9 . . ?
C17_1 O4_1 Zn3 116.0(3) . 1_444 ?
C4_1 C5_1 C6_1 120.1(5) . . ?
C4_1 C5_1 C8_1 120.4(5) . . ?
C6_1 C5_1 C8_1 119.5(5) . . ?
C24_1 O5_1 Zn2 123.0(4) . . ?
C5_1 C6_1 C7_1 120.1(6) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C7_1 C6_1 H6_1 119.9 . . ?
C24_1 O6_1 Zn1 131.0(3) . . ?
C2_1 C7_1 C6_1 118.9(6) . . ?
C2_1 C7_1 H7_1 120.5 . . ?
C6_1 C7_1 H7_1 120.5 . . ?
C9_1 C8_1 N2_1 108.1(4) . . ?
C9_1 C8_1 C5_1 132.8(4) . . ?
N2_1 C8_1 C5_1 119.1(4) . . ?
C8_1 C9_1 N1_1 106.9(4) . . ?
C8_1 C9_1 C18_1 135.7(4) . . ?
N1_1 C9_1 C18_1 117.3(4) . . ?
N1_1 C10_1 N2_1 113.1(4) . . ?
N1_1 C10_1 C11_1 122.5(4) . . ?
N2_1 C10_1 C11_1 124.4(4) . . ?
C16_1 C11_1 C12_1 119.8(4) . . ?
C16_1 C11_1 C10_1 120.2(4) . . ?
C12_1 C11_1 C10_1 120.0(4) . . ?
C11_1 C12_1 C13_1 120.5(4) . . ?
C11_1 C12_1 H12_1 119.8 . . ?
C13_1 C12_1 H12_1 119.8 . . ?
C14_1 C13_1 C12_1 119.0(4) . . ?
C14_1 C13_1 H13_1 120.5 . . ?
C12_1 C13_1 H13_1 120.5 . . ?
C15_1 C14_1 C13_1 120.1(4) . . ?
C15_1 C14_1 C17_1 119.9(4) . . ?
C13_1 C14_1 C17_1 119.6(4) . . ?
C14_1 C15_1 C16_1 120.9(4) . . ?
C14_1 C15_1 H15_1 119.5 . . ?
C16_1 C15_1 H15_1 119.5 . . ?
C11_1 C16_1 C15_1 119.5(4) . . ?
C11_1 C16_1 H16_1 120.2 . . ?
C15_1 C16_1 H16_1 120.2 . . ?
O3_1 C17_1 O4_1 124.0(4) . . ?
O3_1 C17_1 C14_1 119.9(4) . . ?
O4_1 C17_1 C14_1 116.0(4) . . ?
C23_1 C18_1 C19_1 118.6(4) . . ?
C23_1 C18_1 C9_1 121.4(4) . . ?
C19_1 C18_1 C9_1 119.9(5) . . ?
C20_1 C19_1 C18_1 119.1(5) . . ?
C20_1 C19_1 H19_1 120.4 . . ?
C18_1 C19_1 H19_1 120.4 . . ?
C21_1 C20_1 C19_1 121.7(5) . . ?
C21_1 C20_1 H20_1 119.2 . . ?
C19_1 C20_1 H20_1 119.2 . . ?
C22_1 C21_1 C20_1 121.0(4) . . ?
C22_1 C21_1 C24_1 118.9(5) . . ?
C20_1 C21_1 C24_1 119.9(4) . . ?
C21_1 C22_1 C23_1 118.2(5) . . ?
C21_1 C22_1 H22_1 120.9 . . ?
C23_1 C22_1 H22_1 120.9 . . ?
C18_1 C23_1 C22_1 121.2(5) . . ?
C18_1 C23_1 H23_1 119.4 . . ?
C22_1 C23_1 H23_1 119.4 . . ?
O5_1 C24_1 O6_1 126.1(4) . . ?
O5_1 C24_1 C21_1 117.6(5) . . ?
O6_1 C24_1 C21_1 116.3(4) . . ?
C3_1 C2_1 C7_1 120.3(5) . . ?
C3_1 C2_1 C1_1 121.5(6) . . ?
C7_1 C2_1 C1_1 118.2(7) . . ?
C24_2 O1_2 Zn2 105.2(3) . 1_655 ?
C6_2 C1_2 C2_2 119.2(4) . . ?
C6_2 C1_2 C24_2 121.4(5) . . ?
C2_2 C1_2 C24_2 119.3(5) . . ?
C9_2 N1_2 C7_2 105.8(4) . . ?
C9_2 N2_2 C8_2 106.0(4) . . ?
C9_2 N2_2 H2_2 127.0 . . ?
C8_2 N2_2 H2_2 127.0 . . ?
C3_2 C2_2 C1_2 119.8(5) . . ?
C3_2 C2_2 H2A_2 120.1 . . ?
C1_2 C2_2 H2A_2 120.1 . . ?
C16_2 O3_2 Zn1 126.6(3) . . ?
C2_2 C3_2 C4_2 120.8(5) . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C16_2 O4_2 Zn2 125.9(3) . . ?
C5_2 C4_2 C3_2 119.1(4) . . ?
C5_2 C4_2 C7_2 121.0(5) . . ?
C3_2 C4_2 C7_2 119.9(4) . . ?
C4_2 C5_2 C6_2 119.8(5) . . ?
C4_2 C5_2 H5_2 120.1 . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C23_2 O6_2 Zn3 116.0(3) . . ?
C8_2 C7_2 N1_2 107.8(4) . . ?
C8_2 C7_2 C4_2 132.7(4) . . ?
N1_2 C7_2 C4_2 119.4(4) . . ?
C7_2 C8_2 N2_2 107.7(4) . . ?
C7_2 C8_2 C10_2 134.7(4) . . ?
N2_2 C8_2 C10_2 117.6(4) . . ?
N1_2 C9_2 N2_2 112.6(4) . . ?
N1_2 C9_2 C17_2 125.6(4) . . ?
N2_2 C9_2 C17_2 121.8(4) . . ?
C11_2 C10_2 C15_2 119.1(4) . . ?
C11_2 C10_2 C8_2 120.9(4) . . ?
C15_2 C10_2 C8_2 120.0(4) . . ?
C12_2 C11_2 C10_2 120.6(5) . . ?
C12_2 C11_2 H11_2 119.7 . . ?
C10_2 C11_2 H11_2 119.7 . . ?
C11_2 C12_2 C13_2 120.6(5) . . ?
C11_2 C12_2 H12_2 119.7 . . ?
C13_2 C12_2 H12_2 119.7 . . ?
C12_2 C13_2 C14_2 118.8(4) . . ?
C12_2 C13_2 C16_2 120.9(4) . . ?
C14_2 C13_2 C16_2 120.3(4) . . ?
C15_2 C14_2 C13_2 120.7(5) . . ?
C15_2 C14_2 H14_2 119.7 . . ?
C13_2 C14_2 H14_2 119.7 . . ?
C14_2 C15_2 C10_2 120.1(5) . . ?
C14_2 C15_2 H15_2 119.9 . . ?
C10_2 C15_2 H15_2 119.9 . . ?
O4_2 C16_2 O3_2 125.2(4) . . ?
O4_2 C16_2 C13_2 117.6(4) . . ?
O3_2 C16_2 C13_2 117.2(4) . . ?
C22_2 C17_2 C18_2 120.0(4) . . ?
C22_2 C17_2 C9_2 120.7(4) . . ?
C18_2 C17_2 C9_2 119.3(4) . . ?
C19_2 C18_2 C17_2 119.5(4) . . ?
C19_2 C18_2 H18_2 120.3 . . ?
C17_2 C18_2 H18_2 120.3 . . ?
C18_2 C19_2 C20_2 121.1(4) . . ?
C18_2 C19_2 H19_2 119.4 . . ?
C20_2 C19_2 H19_2 119.4 . . ?
C21_2 C20_2 C19_2 118.5(4) . . ?
C21_2 C20_2 C23_2 121.0(4) . . ?
C19_2 C20_2 C23_2 120.2(4) . . ?
C22_2 C21_2 C20_2 120.6(4) . . ?
C22_2 C21_2 H21_2 119.7 . . ?
C20_2 C21_2 H21_2 119.7 . . ?
C21_2 C22_2 C17_2 120.2(4) . . ?
C21_2 C22_2 H22_2 119.9 . . ?
C17_2 C22_2 H22_2 119.9 . . ?
O5_2 C23_2 O6_2 125.7(4) . . ?
O5_2 C23_2 C20_2 118.9(5) . . ?
O6_2 C23_2 C20_2 115.4(4) . . ?
O2_2 C24_2 O1_2 123.6(5) . . ?
O2_2 C24_2 C1_2 120.3(6) . . ?
O1_2 C24_2 C1_2 116.0(5) . . ?
C5_2 C6_2 C1_2 121.1(5) . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C1_2 C6_2 H6_2 119.4 . . ?
O1_3 C1_3 O2_3 125.6(6) . . ?
O1_3 C1_3 C2_3 119.0(5) . . ?
O2_3 C1_3 C2_3 115.4(5) . . ?
C10_3 N1_3 C9_3 106.5(5) . . ?
C1_3 O2_3 Zn3 121.3(4) . . ?
C10_3 N2_3 C8_3 108.4(5) . . ?
C10_3 N2_3 H2_3 125.8 . . ?
C8_3 N2_3 H2_3 125.8 . . ?
C3_3 C2_3 C7_3 118.5(5) . . ?
C3_3 C2_3 C1_3 122.0(5) . . ?
C7_3 C2_3 C1_3 119.5(5) . . ?
C17_3 O3_3 Zn3 115.0(4) . 1_455 ?
C2_3 C3_3 C4_3 122.0(5) . . ?
C2_3 C3_3 H3_3 119.0 . . ?
C4_3 C3_3 H3_3 119.0 . . ?
C3_3 C4_3 C5_3 120.6(6) . . ?
C3_3 C4_3 H4_3 119.7 . . ?
C5_3 C4_3 H4_3 119.7 . . ?
C24_3 O5_3 Zn2 132.3(3) . 1_556 ?
C6_3 C5_3 C4_3 118.5(5) . . ?
C6_3 C5_3 C8_3 121.7(5) . . ?
C4_3 C5_3 C8_3 119.8(5) . . ?
C24_3 O6_3 Zn1 127.1(3) . 1_556 ?
C2_3 C7_3 C6_3 119.5(6) . . ?
C2_3 C7_3 H7_3 120.2 . . ?
C6_3 C7_3 H7_3 120.2 . . ?
N2_3 C8_3 C9_3 105.8(5) . . ?
N2_3 C8_3 C5_3 119.2(5) . . ?
C9_3 C8_3 C5_3 134.8(6) . . ?
N1_3 C9_3 C8_3 108.3(5) . . ?
N1_3 C9_3 C11_3 118.8(5) . . ?
C8_3 C9_3 C11_3 132.9(6) . . ?
N1_3 C10_3 N2_3 111.0(6) . . ?
N1_3 C10_3 C18_3 125.3(6) . . ?
N2_3 C10_3 C18_3 123.7(5) . . ?
C12_3 C11_3 C16_3 117.1(6) . . ?
C12_3 C11_3 C9_3 124.7(5) . . ?
C16_3 C11_3 C9_3 118.2(6) . . ?
C11_3 C12_3 C13_3 123.8(5) . . ?
C11_3 C12_3 H12_3 118.1 . . ?
C13_3 C12_3 H12_3 118.1 . . ?
C15_3 C13_3 C12_3 117.9(6) . . ?
C15_3 C13_3 H13_3 121.1 . . ?
C12_3 C13_3 H13_3 121.1 . . ?
C13_3 C15_3 C14_3 119.4(6) . . ?
C13_3 C15_3 C17_3 119.6(6) . . ?
C14_3 C15_3 C17_3 121.0(6) . . ?
C11_3 C16_3 C14_3 121.1(6) . . ?
C11_3 C16_3 H16_3 119.5 . . ?
C14_3 C16_3 H16_3 119.5 . . ?
O3_3 C17_3 O4_3 123.7(6) . . ?
O3_3 C17_3 C15_3 118.6(5) . . ?
O4_3 C17_3 C15_3 117.6(6) . . ?
C23_3 C18_3 C19_3 118.4(5) . . ?
C23_3 C18_3 C10_3 120.5(5) . . ?
C19_3 C18_3 C10_3 121.0(5) . . ?
C20_3 C19_3 C18_3 120.5(5) . . ?
C20_3 C19_3 H19_3 119.8 . . ?
C18_3 C19_3 H19_3 119.8 . . ?
C19_3 C20_3 C21_3 121.0(5) . . ?
C19_3 C20_3 H20_3 119.5 . . ?
C21_3 C20_3 H20_3 119.5 . . ?
C20_3 C21_3 C22_3 119.0(5) . . ?
C20_3 C21_3 C24_3 121.0(4) . . ?
C22_3 C21_3 C24_3 119.9(5) . . ?
C23_3 C22_3 C21_3 118.9(5) . . ?
C23_3 C22_3 H22_3 120.5 . . ?
C21_3 C22_3 H22_3 120.5 . . ?
C22_3 C23_3 C18_3 121.9(5) . . ?
C22_3 C23_3 H23_3 119.1 . . ?
C18_3 C23_3 H23_3 119.1 . . ?
O5_3 C24_3 O6_3 124.5(5) . . ?
O5_3 C24_3 C21_3 117.7(4) . . ?
O6_3 C24_3 C21_3 117.8(4) . . ?
C15_3 C14_3 C16_3 120.7(6) . . ?
C15_3 C14_3 H14_3 119.6 . . ?
C16_3 C14_3 H14_3 119.6 . . ?
C5_3 C6_3 C7_3 121.0(5) . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C7_3 C6_3 H6_3 119.5 . . ?
O1_4 C1_4 N1_4 122.4(8) . . ?
O1_4 C1_4 H1_4 118.8 . . ?
N1_4 C1_4 H1_4 118.8 . . ?
C1_4 N1_4 C3_4 122.6(7) . . ?
C1_4 N1_4 C2_4 118.3(7) . . ?
C3_4 N1_4 C2_4 119.0(7) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
O1_5 C1_5 N1_5 127.5(8) . . ?
O1_5 C1_5 H1_5 116.3 . . ?
N1_5 C1_5 H1_5 116.3 . . ?
C1_5 N1_5 C2_5 122.9(7) . . ?
C1_5 N1_5 C3_5 118.5(7) . . ?
C2_5 N1_5 C3_5 118.5(7) . . ?
N1_5 C2_5 H2A_5 109.5 . . ?
N1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
N1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
N1_5 C3_5 H3A_5 109.5 . . ?
N1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
N1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
O1_6 C1_6 N1_6 122.0(8) . . ?
O1_6 C1_6 H1_6 119.0 . . ?
N1_6 C1_6 H1_6 119.0 . . ?
C1_6 N1_6 C3_6 122.9(8) . . ?
C1_6 N1_6 C2_6 116.9(7) . . ?
C3_6 N1_6 C2_6 120.2(8) . . ?
N1_6 C2_6 H2A_6 109.5 . . ?
N1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
N1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
N1_6 C3_6 H3A_6 109.5 . . ?
N1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
N1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
N1_7 C1_7 H1A_7 109.5 . . ?
N1_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
N1_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
N1_7 C2_7 H2A_7 109.5 . . ?
N1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
N1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C1_7 N1_7 C2_7 112.1(4) . . ?
C1_7 N1_7 H1D_7 109.2 . . ?
C2_7 N1_7 H1D_7 109.2 . . ?
C1_7 N1_7 H1E_7 109.2 . . ?
C2_7 N1_7 H1E_7 109.2 . . ?
H1D_7 N1_7 H1E_7 107.9 . . ?
N1_8 C1_8 H1A_8 109.5 . . ?
N1_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
N1_8 C1_8 H1C_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?
N1_8 C2_8 H2A_8 109.5 . . ?
N1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
N1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C2_8 N1_8 C1_8 115.6(6) . . ?
C2_8 N1_8 H1D_8 108.4 . . ?
C1_8 N1_8 H1D_8 108.4 . . ?
C2_8 N1_8 H1E_8 108.4 . . ?
C1_8 N1_8 H1E_8 108.4 . . ?
H1D_8 N1_8 H1E_8 107.4 . . ?
N1_9 C1_9 H1A_9 109.5 . . ?
N1_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
N1_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
N1_9 C2_9 H2A_9 109.5 . . ?
N1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
N1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
C2_9 N1_9 C1_9 121.7(16) . . ?
C2_9 N1_9 H1D_9 106.9 . . ?
C1_9 N1_9 H1D_9 106.9 . . ?
C2_9 N1_9 H1E_9 106.9 . . ?
C1_9 N1_9 H1E_9 106.9 . . ?
H1D_9 N1_9 H1E_9 106.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1_1 C1_1 O2_1 -9.2(8) 1_455 . . . ?
Zn1 O1_1 C1_1 C2_1 170.3(6) 1_455 . . . ?
O1_1 C1_1 O2_1 Zn1 8.6(8) . . . 1_455 ?
C2_1 C1_1 O2_1 Zn1 -170.9(6) . . . 1_455 ?
C2_1 C3_1 C4_1 C5_1 0.2(11) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.1(10) . . . . ?
C3_1 C4_1 C5_1 C8_1 179.6(6) . . . . ?
C4_1 C5_1 C6_1 C7_1 -2.6(11) . . . . ?
C8_1 C5_1 C6_1 C7_1 177.9(7) . . . . ?
C5_1 C6_1 C7_1 C2_1 4.7(11) . . . . ?
C10_1 N2_1 C8_1 C9_1 -2.7(7) . . . . ?
C10_1 N2_1 C8_1 C5_1 177.8(6) . . . . ?
C4_1 C5_1 C8_1 C9_1 39.5(12) . . . . ?
C6_1 C5_1 C8_1 C9_1 -141.0(8) . . . . ?
C4_1 C5_1 C8_1 N2_1 -141.1(6) . . . . ?
C6_1 C5_1 C8_1 N2_1 38.4(9) . . . . ?
N2_1 C8_1 C9_1 N1_1 3.3(7) . . . . ?
C5_1 C8_1 C9_1 N1_1 -177.3(7) . . . . ?
N2_1 C8_1 C9_1 C18_1 -179.1(7) . . . . ?
C5_1 C8_1 C9_1 C18_1 0.3(14) . . . . ?
C10_1 N1_1 C9_1 C8_1 -2.7(7) . . . . ?
C10_1 N1_1 C9_1 C18_1 179.2(6) . . . . ?
C9_1 N1_1 C10_1 N2_1 1.0(7) . . . . ?
C9_1 N1_1 C10_1 C11_1 -179.9(6) . . . . ?
C8_1 N2_1 C10_1 N1_1 1.0(7) . . . . ?
C8_1 N2_1 C10_1 C11_1 -178.1(6) . . . . ?
N1_1 C10_1 C11_1 C16_1 -158.9(6) . . . . ?
N2_1 C10_1 C11_1 C16_1 20.1(10) . . . . ?
N1_1 C10_1 C11_1 C12_1 22.8(9) . . . . ?
N2_1 C10_1 C11_1 C12_1 -158.2(6) . . . . ?
C16_1 C11_1 C12_1 C13_1 -4.8(9) . . . . ?
C10_1 C11_1 C12_1 C13_1 173.5(6) . . . . ?
C11_1 C12_1 C13_1 C14_1 5.3(9) . . . . ?
C12_1 C13_1 C14_1 C15_1 -3.3(9) . . . . ?
C12_1 C13_1 C14_1 C17_1 -175.4(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.0(9) . . . . ?
C17_1 C14_1 C15_1 C16_1 173.1(5) . . . . ?
C12_1 C11_1 C16_1 C15_1 2.4(9) . . . . ?
C10_1 C11_1 C16_1 C15_1 -175.9(5) . . . . ?
C14_1 C15_1 C16_1 C11_1 -0.5(9) . . . . ?
Zn3 O4_1 C17_1 O3_1 -22.2(7) 1_444 . . . ?
Zn3 O4_1 C17_1 C14_1 154.5(4) 1_444 . . . ?
C15_1 C14_1 C17_1 O3_1 1.0(8) . . . . ?
C13_1 C14_1 C17_1 O3_1 173.2(5) . . . . ?
C15_1 C14_1 C17_1 O4_1 -175.8(5) . . . . ?
C13_1 C14_1 C17_1 O4_1 -3.6(8) . . . . ?
C8_1 C9_1 C18_1 C23_1 -149.7(8) . . . . ?
N1_1 C9_1 C18_1 C23_1 27.8(9) . . . . ?
C8_1 C9_1 C18_1 C19_1 33.1(12) . . . . ?
N1_1 C9_1 C18_1 C19_1 -149.5(6) . . . . ?
C23_1 C18_1 C19_1 C20_1 5.1(9) . . . . ?
C9_1 C18_1 C19_1 C20_1 -177.6(6) . . . . ?
C18_1 C19_1 C20_1 C21_1 -4.2(9) . . . . ?
C19_1 C20_1 C21_1 C22_1 1.3(10) . . . . ?
C19_1 C20_1 C21_1 C24_1 176.2(6) . . . . ?
C20_1 C21_1 C22_1 C23_1 0.6(9) . . . . ?
C24_1 C21_1 C22_1 C23_1 -174.3(5) . . . . ?
C19_1 C18_1 C23_1 C22_1 -3.3(9) . . . . ?
C9_1 C18_1 C23_1 C22_1 179.5(6) . . . . ?
C21_1 C22_1 C23_1 C18_1 0.4(9) . . . . ?
Zn2 O5_1 C24_1 O6_1 42.5(8) . . . . ?
Zn2 O5_1 C24_1 C21_1 -138.2(4) . . . . ?
Zn1 O6_1 C24_1 O5_1 4.9(9) . . . . ?
Zn1 O6_1 C24_1 C21_1 -174.4(4) . . . . ?
C22_1 C21_1 C24_1 O5_1 172.2(5) . . . . ?
C20_1 C21_1 C24_1 O5_1 -2.8(8) . . . . ?
C22_1 C21_1 C24_1 O6_1 -8.4(8) . . . . ?
C20_1 C21_1 C24_1 O6_1 176.7(6) . . . . ?
C4_1 C3_1 C2_1 C7_1 1.9(12) . . . . ?
C4_1 C3_1 C2_1 C1_1 -178.4(7) . . . . ?
C6_1 C7_1 C2_1 C3_1 -4.4(12) . . . . ?
C6_1 C7_1 C2_1 C1_1 175.9(7) . . . . ?
O1_1 C1_1 C2_1 C3_1 17.0(12) . . . . ?
O2_1 C1_1 C2_1 C3_1 -163.5(8) . . . . ?
O1_1 C1_1 C2_1 C7_1 -163.4(8) . . . . ?
O2_1 C1_1 C2_1 C7_1 16.1(11) . . . . ?
C6_2 C1_2 C2_2 C3_2 -4.7(8) . . . . ?
C24_2 C1_2 C2_2 C3_2 173.6(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 5.4(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.7(8) . . . . ?
C2_2 C3_2 C4_2 C7_2 178.5(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 -2.6(8) . . . . ?
C7_2 C4_2 C5_2 C6_2 177.1(5) . . . . ?
C9_2 N1_2 C7_2 C8_2 -2.2(7) . . . . ?
C9_2 N1_2 C7_2 C4_2 179.7(6) . . . . ?
C5_2 C4_2 C7_2 C8_2 44.0(10) . . . . ?
C3_2 C4_2 C7_2 C8_2 -136.3(7) . . . . ?
C5_2 C4_2 C7_2 N1_2 -138.5(5) . . . . ?
C3_2 C4_2 C7_2 N1_2 41.3(8) . . . . ?
N1_2 C7_2 C8_2 N2_2 3.2(7) . . . . ?
C4_2 C7_2 C8_2 N2_2 -179.0(6) . . . . ?
N1_2 C7_2 C8_2 C10_2 -176.3(7) . . . . ?
C4_2 C7_2 C8_2 C10_2 1.5(13) . . . . ?
C9_2 N2_2 C8_2 C7_2 -2.9(7) . . . . ?
C9_2 N2_2 C8_2 C10_2 176.6(5) . . . . ?
C7_2 N1_2 C9_2 N2_2 0.3(7) . . . . ?
C7_2 N1_2 C9_2 C17_2 177.7(6) . . . . ?
C8_2 N2_2 C9_2 N1_2 1.6(7) . . . . ?
C8_2 N2_2 C9_2 C17_2 -175.9(6) . . . . ?
C7_2 C8_2 C10_2 C11_2 33.5(11) . . . . ?
N2_2 C8_2 C10_2 C11_2 -146.0(5) . . . . ?
C7_2 C8_2 C10_2 C15_2 -148.3(7) . . . . ?
N2_2 C8_2 C10_2 C15_2 32.2(8) . . . . ?
C15_2 C10_2 C11_2 C12_2 -0.6(8) . . . . ?
C8_2 C10_2 C11_2 C12_2 177.7(5) . . . . ?
C10_2 C11_2 C12_2 C13_2 -2.2(8) . . . . ?
C11_2 C12_2 C13_2 C14_2 3.5(8) . . . . ?
C11_2 C12_2 C13_2 C16_2 -177.5(5) . . . . ?
C12_2 C13_2 C14_2 C15_2 -2.1(8) . . . . ?
C16_2 C13_2 C14_2 C15_2 178.9(5) . . . . ?
C13_2 C14_2 C15_2 C10_2 -0.6(9) . . . . ?
C11_2 C10_2 C15_2 C14_2 2.0(8) . . . . ?
C8_2 C10_2 C15_2 C14_2 -176.3(5) . . . . ?
Zn2 O4_2 C16_2 O3_2 -1.6(8) . . . . ?
Zn2 O4_2 C16_2 C13_2 179.3(3) . . . . ?
Zn1 O3_2 C16_2 O4_2 52.0(7) . . . . ?
Zn1 O3_2 C16_2 C13_2 -128.9(4) . . . . ?
C12_2 C13_2 C16_2 O4_2 166.0(5) . . . . ?
C14_2 C13_2 C16_2 O4_2 -15.1(8) . . . . ?
C12_2 C13_2 C16_2 O3_2 -13.1(8) . . . . ?
C14_2 C13_2 C16_2 O3_2 165.8(5) . . . . ?
N1_2 C9_2 C17_2 C22_2 -157.7(6) . . . . ?
N2_2 C9_2 C17_2 C22_2 19.5(9) . . . . ?
N1_2 C9_2 C17_2 C18_2 21.4(10) . . . . ?
N2_2 C9_2 C17_2 C18_2 -161.4(6) . . . . ?
C22_2 C17_2 C18_2 C19_2 2.2(9) . . . . ?
C9_2 C17_2 C18_2 C19_2 -176.8(6) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.2(9) . . . . ?
C18_2 C19_2 C20_2 C21_2 -1.6(9) . . . . ?
C18_2 C19_2 C20_2 C23_2 173.5(6) . . . . ?
C19_2 C20_2 C21_2 C22_2 1.3(9) . . . . ?
C23_2 C20_2 C21_2 C22_2 -173.7(5) . . . . ?
C20_2 C21_2 C22_2 C17_2 0.7(9) . . . . ?
C18_2 C17_2 C22_2 C21_2 -2.5(9) . . . . ?
C9_2 C17_2 C22_2 C21_2 176.5(6) . . . . ?
Zn3 O6_2 C23_2 O5_2 -16.9(8) . . . . ?
Zn3 O6_2 C23_2 C20_2 161.6(4) . . . . ?
C21_2 C20_2 C23_2 O5_2 -175.5(6) . . . . ?
C19_2 C20_2 C23_2 O5_2 9.6(9) . . . . ?
C21_2 C20_2 C23_2 O6_2 5.9(8) . . . . ?
C19_2 C20_2 C23_2 O6_2 -169.0(5) . . . . ?
Zn2 O1_2 C24_2 O2_2 -3.9(6) 1_655 . . . ?
Zn2 O1_2 C24_2 C1_2 177.3(3) 1_655 . . . ?
C6_2 C1_2 C24_2 O2_2 -156.5(5) . . . . ?
C2_2 C1_2 C24_2 O2_2 25.2(7) . . . . ?
C6_2 C1_2 C24_2 O1_2 22.3(7) . . . . ?
C2_2 C1_2 C24_2 O1_2 -156.0(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 3.3(8) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.4(8) . . . . ?
C24_2 C1_2 C6_2 C5_2 -177.9(5) . . . . ?
O1_3 C1_3 O2_3 Zn3 -1.2(8) . . . . ?
C2_3 C1_3 O2_3 Zn3 176.6(3) . . . . ?
O1_3 C1_3 C2_3 C3_3 160.3(6) . . . . ?
O2_3 C1_3 C2_3 C3_3 -17.6(8) . . . . ?
O1_3 C1_3 C2_3 C7_3 -18.5(8) . . . . ?
O2_3 C1_3 C2_3 C7_3 163.5(5) . . . . ?
C7_3 C2_3 C3_3 C4_3 -1.1(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 -179.9(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.6(9) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.8(9) . . . . ?
C3_3 C4_3 C5_3 C8_3 176.9(5) . . . . ?
C3_3 C2_3 C7_3 C6_3 0.7(9) . . . . ?
C1_3 C2_3 C7_3 C6_3 179.6(5) . . . . ?
C10_3 N2_3 C8_3 C9_3 -0.4(6) . . . . ?
C10_3 N2_3 C8_3 C5_3 -176.3(5) . . . . ?
C6_3 C5_3 C8_3 N2_3 167.7(5) . . . . ?
C4_3 C5_3 C8_3 N2_3 -11.0(8) . . . . ?
C6_3 C5_3 C8_3 C9_3 -6.7(10) . . . . ?
C4_3 C5_3 C8_3 C9_3 174.6(6) . . . . ?
C10_3 N1_3 C9_3 C8_3 -0.9(6) . . . . ?
C10_3 N1_3 C9_3 C11_3 -178.1(5) . . . . ?
N2_3 C8_3 C9_3 N1_3 0.8(6) . . . . ?
C5_3 C8_3 C9_3 N1_3 175.7(6) . . . . ?
N2_3 C8_3 C9_3 C11_3 177.5(6) . . . . ?
C5_3 C8_3 C9_3 C11_3 -7.6(12) . . . . ?
C9_3 N1_3 C10_3 N2_3 0.7(6) . . . . ?
C9_3 N1_3 C10_3 C18_3 -179.7(5) . . . . ?
C8_3 N2_3 C10_3 N1_3 -0.2(6) . . . . ?
C8_3 N2_3 C10_3 C18_3 -179.8(5) . . . . ?
N1_3 C9_3 C11_3 C12_3 124.5(7) . . . . ?
C8_3 C9_3 C11_3 C12_3 -51.9(10) . . . . ?
N1_3 C9_3 C11_3 C16_3 -54.7(8) . . . . ?
C8_3 C9_3 C11_3 C16_3 128.9(7) . . . . ?
C16_3 C11_3 C12_3 C13_3 1.1(10) . . . . ?
C9_3 C11_3 C12_3 C13_3 -178.1(6) . . . . ?
C11_3 C12_3 C13_3 C15_3 -0.9(10) . . . . ?
C12_3 C13_3 C15_3 C14_3 0.2(10) . . . . ?
C12_3 C13_3 C15_3 C17_3 179.6(6) . . . . ?
C12_3 C11_3 C16_3 C14_3 -0.8(10) . . . . ?
C9_3 C11_3 C16_3 C14_3 178.5(6) . . . . ?
Zn3 O3_3 C17_3 O4_3 10.5(9) 1_455 . . . ?
Zn3 O3_3 C17_3 C15_3 -172.1(5) 1_455 . . . ?
C13_3 C15_3 C17_3 O3_3 -3.4(10) . . . . ?
C14_3 C15_3 C17_3 O3_3 175.9(7) . . . . ?
C13_3 C15_3 C17_3 O4_3 174.1(7) . . . . ?
C14_3 C15_3 C17_3 O4_3 -6.5(11) . . . . ?
N1_3 C10_3 C18_3 C23_3 -15.7(8) . . . . ?
N2_3 C10_3 C18_3 C23_3 163.9(5) . . . . ?
N1_3 C10_3 C18_3 C19_3 164.7(5) . . . . ?
N2_3 C10_3 C18_3 C19_3 -15.6(8) . . . . ?
C23_3 C18_3 C19_3 C20_3 4.0(8) . . . . ?
C10_3 C18_3 C19_3 C20_3 -176.5(5) . . . . ?
C18_3 C19_3 C20_3 C21_3 -0.6(8) . . . . ?
C19_3 C20_3 C21_3 C22_3 -3.9(7) . . . . ?
C19_3 C20_3 C21_3 C24_3 176.4(5) . . . . ?
C20_3 C21_3 C22_3 C23_3 5.0(7) . . . . ?
C24_3 C21_3 C22_3 C23_3 -175.4(4) . . . . ?
C21_3 C22_3 C23_3 C18_3 -1.6(7) . . . . ?
C19_3 C18_3 C23_3 C22_3 -2.8(8) . . . . ?
C10_3 C18_3 C23_3 C22_3 177.6(5) . . . . ?
Zn2 O5_3 C24_3 O6_3 16.9(7) 1_556 . . . ?
Zn2 O5_3 C24_3 C21_3 -162.8(3) 1_556 . . . ?
Zn1 O6_3 C24_3 O5_3 26.3(6) 1_556 . . . ?
Zn1 O6_3 C24_3 C21_3 -154.1(3) 1_556 . . . ?
C20_3 C21_3 C24_3 O5_3 177.5(4) . . . . ?
C22_3 C21_3 C24_3 O5_3 -2.1(7) . . . . ?
C20_3 C21_3 C24_3 O6_3 -2.2(7) . . . . ?
C22_3 C21_3 C24_3 O6_3 178.2(4) . . . . ?
C13_3 C15_3 C14_3 C16_3 0.1(11) . . . . ?
C17_3 C15_3 C14_3 C16_3 -179.3(7) . . . . ?
C11_3 C16_3 C14_3 C15_3 0.2(12) . . . . ?
C4_3 C5_3 C6_3 C7_3 1.5(9) . . . . ?
C8_3 C5_3 C6_3 C7_3 -177.2(5) . . . . ?
C2_3 C7_3 C6_3 C5_3 -1.0(9) . . . . ?
O1_4 C1_4 N1_4 C3_4 0.8(12) . . . . ?
O1_4 C1_4 N1_4 C2_4 -176.4(8) . . . . ?
O1_5 C1_5 N1_5 C2_5 178.0(10) . . . . ?
O1_5 C1_5 N1_5 C3_5 1.7(15) . . . . ?
O1_6 C1_6 N1_6 C3_6 -0.8(12) . . . . ?
O1_6 C1_6 N1_6 C2_6 -179.2(8) . . . . ?


# start Validation Reply Form
_vrf_PLAT420_20200914jhkz2234_0m_5_sq 
;
PROBLEM: D-H Without Acceptor O1 --H1B . Please Check
RESPONSE: There is no suitable acceptor close to the H atoms ; 
but, the H atoms gave corresponding peaks on the Fourier maps.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_fghz7784_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2094047'
loop_
_audit_author_name
_audit_author_address
df
;NingXia University
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C88 H92 Cd2 N13 O20'
_chemical_formula_moiety         ?
_chemical_formula_weight         1876.54
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   30.593(3)
_cell_length_b                   51.691(5)
_cell_length_c                   13.1185(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.900(4)
_cell_angle_gamma                90
_cell_volume                     19380(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.975
_cell_measurement_theta_max      51.065
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.643
_exptl_crystal_F_000             3868
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1415
_exptl_absorpt_correction_T_max  0.2998
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.874
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      193(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'miccor optics'
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           69.69
_diffrn_source_current           2.86
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE METALJET PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            112965
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         54.633
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             17750
_reflns_number_gt                8961
_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       'Bruker BIS V6.2.9/2018-03-17'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0800P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17750
_refine_ls_number_parameters     625
_refine_ls_number_restraints     479
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.2758
_refine_ls_wR_factor_gt          0.2563
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00176(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cd Cd 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cd1 Cd 0.58620(2) 0.66998(2) -0.20208(4) 0.0882(3) Uani 1 1 d . . . . .
O1_1 O 0.6835(2) 0.66083(17) -0.0537(5) 0.146(3) Uani 1 1 d . U . . .
O2_1 O 0.62457(19) 0.67785(14) -0.0266(4) 0.1197(19) Uani 1 1 d . U . . .
O3_1 O 0.62868(18) 0.66225(14) 0.6786(5) 0.1127(19) Uani 1 1 d . U . . .
O4_1 O 0.63369(17) 0.70128(14) 0.7516(5) 0.1098(17) Uani 1 1 d . U . . .
N1_1 N 0.82861(17) 0.72704(14) 0.4222(5) 0.0922(17) Uani 1 1 d . U . . .
H1_1 H 0.840416 0.728443 0.370334 0.111 Uiso 1 1 calc R U . . .
N2_1 N 0.82007(16) 0.73047(13) 0.5791(4) 0.0869(16) Uani 1 1 d . U . . .
C1_1 C 0.6663(3) 0.6731(2) -0.0005(7) 0.113(2) Uani 1 1 d . U . . .
C2_1 C 0.6984(3) 0.6837(2) 0.1094(6) 0.106(2) Uani 1 1 d . U . . .
C3_1 C 0.6797(2) 0.69505(19) 0.1785(6) 0.103(2) Uani 1 1 d . U . . .
H3_1 H 0.646716 0.696171 0.157785 0.123 Uiso 1 1 calc R U . . .
C4_1 C 0.7082(2) 0.70499(19) 0.2787(6) 0.105(2) Uani 1 1 d . U . . .
H4_1 H 0.694724 0.712921 0.325860 0.126 Uiso 1 1 calc R U . . .
C5_1 C 0.7566(2) 0.70320(19) 0.3092(6) 0.101(2) Uani 1 1 d . U . . .
C6_1 C 0.7754(3) 0.6923(2) 0.2378(7) 0.115(2) Uani 1 1 d . U . . .
H6_1 H 0.808397 0.691714 0.256028 0.138 Uiso 1 1 calc R U . . .
C7_1 C 0.7456(3) 0.6821(2) 0.1387(7) 0.119(2) Uani 1 1 d . U . . .
H7_1 H 0.758535 0.674017 0.090983 0.143 Uiso 1 1 calc R U . . .
C8_1 C 0.7873(2) 0.71427(19) 0.4150(6) 0.099(2) Uani 1 1 d . U . . .
C9_1 C 0.7823(2) 0.71611(18) 0.5117(6) 0.0969(19) Uani 1 1 d . U . . .
C10_1 C 0.7489(2) 0.70742(19) 0.5592(6) 0.096(2) Uani 1 1 d . U . . .
C11_1 C 0.7412(2) 0.72235(19) 0.6392(6) 0.100(2) Uani 1 1 d . U . . .
H11_1 H 0.758938 0.737655 0.664516 0.120 Uiso 1 1 calc R U . . .
C12_1 C 0.7076(2) 0.71501(19) 0.6826(7) 0.104(2) Uani 1 1 d . U . . .
H12_1 H 0.702365 0.725588 0.736367 0.125 Uiso 1 1 calc R U . . .
C13_1 C 0.6819(2) 0.6928(2) 0.6491(6) 0.101(2) Uani 1 1 d . U . . .
C14_1 C 0.6906(3) 0.6771(2) 0.5718(6) 0.105(2) Uani 1 1 d . U . . .
H14_1 H 0.674230 0.661218 0.549952 0.126 Uiso 1 1 calc R U . . .
C15_1 C 0.7238(3) 0.6849(2) 0.5265(7) 0.106(2) Uani 1 1 d . U . . .
H15_1 H 0.729096 0.674384 0.472509 0.127 Uiso 1 1 calc R U . . .
C16_1 C 0.6450(3) 0.6852(2) 0.6988(7) 0.102(2) Uani 1 1 d . U . . .
C17_1 C 0.8460(2) 0.73632(18) 0.5191(6) 0.0968(19) Uani 1 1 d . U . . .
C18_1 C 0.8876(2) 0.75217(18) 0.5634(6) 0.0910(18) Uani 1 1 d . U . . .
C19_1 C 0.9087(2) 0.75489(19) 0.6764(6) 0.099(2) Uani 1 1 d . U . . .
H19_1 H 0.895942 0.746498 0.723975 0.119 Uiso 1 1 calc R U . . .
C20_1 C 0.9483(2) 0.76997(18) 0.7175(6) 0.097(2) Uani 1 1 d . U . . .
H20_1 H 0.963432 0.771338 0.794350 0.116 Uiso 1 1 calc R U . . .
C21_1 C 0.9661(2) 0.78290(17) 0.6515(5) 0.0874(18) Uani 1 1 d . U . . .
C22_1 C 0.9450(2) 0.78057(17) 0.5377(5) 0.091(2) Uani 1 1 d . U . . .
H22_1 H 0.957205 0.789429 0.490339 0.109 Uiso 1 1 calc R U . . .
C23_1 C 0.9058(2) 0.76497(17) 0.4967(6) 0.091(2) Uani 1 1 d . U . . .
H23_1 H 0.891100 0.763140 0.419922 0.110 Uiso 1 1 calc R U . . .
C24_1 C 1.0094(2) 0.79961(18) 0.7014(7) 0.0916(19) Uani 1 1 d . U . . .
O5_1 O 1.01975(14) 0.81559(12) 0.6399(4) 0.0948(15) Uani 1 1 d . U . . .
O6_1 O 1.03189(15) 0.79794(11) 0.8016(4) 0.0975(15) Uani 1 1 d . U . . .
O1_2 O 0.5799(3) 0.62575(15) -0.2119(6) 0.149(2) Uani 1 1 d D U . . .
C1_2 C 0.5270(4) 0.5975(2) -0.1798(13) 0.175(3) Uani 1 1 d D U . . .
C2_2 C 0.4916(5) 0.5938(3) -0.1471(14) 0.195(4) Uani 1 1 d . U . . .
H2_2 H 0.478576 0.608386 -0.124388 0.234 Uiso 1 1 calc R U . . .
C3_2 C 0.4716(5) 0.5688(3) -0.1439(16) 0.212(4) Uani 1 1 d . U . . .
H3_2 H 0.444098 0.567264 -0.126652 0.255 Uiso 1 1 calc R U . . .
C4_2 C 0.4926(6) 0.5471(3) -0.1661(17) 0.216(4) Uani 1 1 d . U . . .
C5_2 C 0.5323(6) 0.5505(3) -0.1857(17) 0.230(4) Uani 1 1 d . U . . .
H5_2 H 0.550529 0.535855 -0.188872 0.276 Uiso 1 1 calc R U . . .
C6_2 C 0.5473(5) 0.5750(3) -0.2013(15) 0.211(4) Uani 1 1 d . U . . .
H6_2 H 0.572399 0.576556 -0.227663 0.253 Uiso 1 1 calc R U . . .
C7_2 C 0.5456(4) 0.6234(2) -0.1854(11) 0.141(3) Uani 1 1 d D U . . .
O2_2 O 0.5284(2) 0.64171(14) -0.1593(7) 0.145(2) Uani 1 1 d D U . . .
C11_2 C 0.3948(5) 0.5232(4) -0.113(2) 0.273(6) Uani 0.5 1 d DG U P A -1
C12_2 C 0.3736(8) 0.5453(5) -0.170(2) 0.291(8) Uani 0.5 1 d G U P A -1
H12_2 H 0.386576 0.553702 -0.216550 0.349 Uiso 0.5 1 calc R U P A -1
C13_2 C 0.3333(8) 0.5550(4) -0.158(2) 0.302(8) Uani 0.5 1 d DG U P A -1
H13_2 H 0.318820 0.570097 -0.196404 0.362 Uiso 0.5 1 calc R U P A -1
C14_2 C 0.3143(6) 0.5427(4) -0.0887(18) 0.313(8) Uani 0.5 1 d DG U P A -1
C15_2 C 0.3356(8) 0.5207(4) -0.032(2) 0.306(8) Uani 0.5 1 d DG U P A -1
H15_2 H 0.322607 0.512247 0.015129 0.367 Uiso 0.5 1 calc R U P A -1
C16_2 C 0.3758(8) 0.5109(4) -0.044(2) 0.296(8) Uani 0.5 1 d G U P A -1
H16_2 H 0.390363 0.495851 -0.005017 0.355 Uiso 0.5 1 calc R U P A -1
C10_2 C 0.4782(10) 0.4780(5) -0.166(3) 0.228(6) Uani 0.5 1 d G U P A -1
N1_2 N 0.4391(8) 0.4828(4) -0.135(2) 0.227(6) Uani 0.5 1 d G U P A -1
H1_2 H 0.419093 0.471142 -0.129107 0.272 Uiso 0.5 1 calc R U P A -1
C8_2 C 0.4378(6) 0.5097(4) -0.114(2) 0.243(5) Uani 0.5 1 d DG U P A -1
C9_2 C 0.4762(9) 0.5215(4) -0.132(3) 0.225(5) Uani 0.5 1 d G U P A -1
N2_2 N 0.5012(5) 0.5020(6) -0.1646(16) 0.219(5) Uani 0.5 1 d G U P A -1
O3_2 O 0.2548(11) 0.5416(7) -0.019(3) 0.373(13) Uani 0.5 1 d D U P A -1
O4_2 O 0.2422(9) 0.5615(7) -0.163(3) 0.379(12) Uani 0.5 1 d D U P A -1
C17_2 C 0.2708(8) 0.5535(6) -0.077(2) 0.334(9) Uani 0.5 1 d D U P A -1
C1_3 C 0.6019(9) 0.7424(4) -0.0088(15) 0.239(5) Uani 1 1 d . U . . .
H1_3 H 0.588495 0.731866 -0.071553 0.287 Uiso 1 1 calc R U . . .
O1_3 O 0.5779(6) 0.7451(3) 0.0422(10) 0.295(6) Uani 1 1 d . U . . .
N1_3 N 0.6455(8) 0.7514(3) 0.0036(11) 0.244(5) Uani 1 1 d D U . . .
C2_3 C 0.6745(6) 0.7431(4) -0.0649(14) 0.234(6) Uani 1 1 d D U . . .
H2A_3 H 0.704444 0.752315 -0.039888 0.351 Uiso 1 1 calc R U . . .
H2B_3 H 0.680310 0.724390 -0.056776 0.351 Uiso 1 1 calc R U . . .
H2C_3 H 0.657347 0.747134 -0.141817 0.351 Uiso 1 1 calc R U . . .
C3_3 C 0.6671(9) 0.7698(4) 0.1023(16) 0.343(9) Uani 1 1 d D U . . .
H3A_3 H 0.698159 0.775382 0.105585 0.515 Uiso 1 1 calc R U . . .
H3B_3 H 0.646862 0.784977 0.093947 0.515 Uiso 1 1 calc R U . . .
H3C_3 H 0.669810 0.760696 0.169858 0.515 Uiso 1 1 calc R U . . .
C1_4 C 0.9273(5) 0.8522(4) 0.5895(13) 0.117(6) Uani 0.5 1 d D U P B -1
H1A_4 H 0.912069 0.836074 0.597349 0.176 Uiso 0.5 1 calc R U P B -1
H1B_4 H 0.949749 0.857481 0.660762 0.176 Uiso 0.5 1 calc R U P B -1
H1C_4 H 0.903607 0.865793 0.561515 0.176 Uiso 0.5 1 calc R U P B -1
C2_4 C 0.9761(7) 0.8706(4) 0.4933(18) 0.156(8) Uani 0.5 1 d D U P B -1
H2A_4 H 0.991056 0.865590 0.441420 0.234 Uiso 0.5 1 calc R U P B -1
H2B_4 H 0.953926 0.884672 0.462342 0.234 Uiso 0.5 1 calc R U P B -1
H2C_4 H 1.000068 0.876361 0.561589 0.234 Uiso 0.5 1 calc R U P B -1
N1_4 N 0.9513(5) 0.8484(3) 0.5149(10) 0.118(5) Uani 0.5 1 d D U P B -1
H1D_4 H 0.930078 0.843002 0.450261 0.142 Uiso 0.5 1 calc R U P B -1
H1E_4 H 0.972332 0.835391 0.541144 0.142 Uiso 0.5 1 calc R U P B -1
C2_5 C 0.5398(4) 0.6753(3) 0.0737(12) 0.188(6) Uani 1 1 d . U . . .
H2A_5 H 0.561940 0.688627 0.114731 0.282 Uiso 1 1 calc R U . . .
H2B_5 H 0.530781 0.664539 0.124371 0.282 Uiso 1 1 calc R U . . .
H2C_5 H 0.554531 0.664538 0.033657 0.282 Uiso 1 1 calc R U . . .
N1_5 N 0.500000 0.6872(5) 0.000000 0.265(9) Uani 1 2 d S TU P . .
H1A_5 H 0.510785 0.697810 -0.041194 0.318 Uiso 0.5 1 calc R U P . .
H1B_5 H 0.489215 0.697811 0.041192 0.318 Uiso 0.5 1 calc R U P . .
C1_6 C 0.6584(10) 0.6403(3) 0.2933(17) 0.166(8) Uani 0.5 1 d D U P C 1
H1A_6 H 0.688357 0.644491 0.350635 0.250 Uiso 0.5 1 calc R U P C 1
H1B_6 H 0.642735 0.656343 0.259557 0.250 Uiso 0.5 1 calc R U P C 1
H1C_6 H 0.638548 0.630942 0.325216 0.250 Uiso 0.5 1 calc R U P C 1
C2_6 C 0.6341(11) 0.6131(5) 0.111(2) 0.207(10) Uani 0.5 1 d D U P C 1
H2A_6 H 0.601615 0.616290 0.092686 0.249 Uiso 0.5 1 calc R U P C 1
H2B_6 H 0.644506 0.602800 0.063745 0.249 Uiso 0.5 1 calc R U P C 1
N1_6 N 0.6670(10) 0.6236(4) 0.2076(19) 0.226(9) Uani 0.5 1 d D U P C 1
H1D_6 H 0.687263 0.632821 0.185185 0.272 Uiso 0.5 1 calc R U P C 1
H1E_6 H 0.683463 0.609770 0.244769 0.272 Uiso 0.5 1 calc R U P C 1
C2_7 C 0.7223(7) 0.6217(4) -0.2267(18) 0.308(9) Uani 1 1 d D U . . .
H2A_7 H 0.720289 0.637091 -0.271976 0.461 Uiso 1 1 calc R U . . .
H2B_7 H 0.748907 0.623524 -0.157965 0.461 Uiso 1 1 calc R U . . .
H2C_7 H 0.726654 0.606334 -0.265603 0.461 Uiso 1 1 calc R U . . .
C1_7 C 0.6800(9) 0.5942(5) -0.129(2) 0.351(10) Uani 1 1 d D U . . .
H1A_7 H 0.651650 0.591718 -0.111864 0.527 Uiso 1 1 calc R U . . .
H1B_7 H 0.684750 0.579080 -0.169192 0.527 Uiso 1 1 calc R U . . .
H1C_7 H 0.707002 0.596270 -0.061553 0.527 Uiso 1 1 calc R U . . .
N1_7 N 0.6744(6) 0.6189(4) -0.2012(15) 0.299(7) Uani 1 1 d D U . . .
H1D_7 H 0.669973 0.633046 -0.164996 0.359 Uiso 1 1 calc R U . . .
H1E_7 H 0.649423 0.617171 -0.264401 0.359 Uiso 1 1 calc R U . . .


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
Cd1 O2_1 2.217(5) . ?
Cd1 O1_2 2.294(8) . ?
Cd1 O6_1 2.360(5) 8_464 ?
Cd1 O4_1 2.394(6) 1_554 ?
Cd1 O3_1 2.398(6) 1_554 ?
Cd1 O5_1 2.446(4) 8_464 ?
Cd1 O2_2 2.507(7) . ?
Cd1 C16_1 2.688(9) 1_554 ?
Cd1 C24_1 2.734(7) 8_464 ?
Cd1 C7_2 2.752(12) . ?
O1_1 C1_1 1.196(11) . ?
O2_1 C1_1 1.223(10) . ?
O3_1 C16_1 1.280(12) . ?
O4_1 C16_1 1.208(11) . ?
N1_1 C17_1 1.283(9) . ?
N1_1 C8_1 1.398(9) . ?
N2_1 C17_1 1.335(9) . ?
N2_1 C9_1 1.392(9) . ?
C1_1 C2_1 1.527(11) . ?
C2_1 C7_1 1.356(10) . ?
C2_1 C3_1 1.365(11) . ?
C3_1 C4_1 1.390(10) . ?
C4_1 C5_1 1.392(9) . ?
C5_1 C6_1 1.383(11) . ?
C5_1 C8_1 1.485(10) . ?
C6_1 C7_1 1.398(11) . ?
C8_1 C9_1 1.335(10) . ?
C9_1 C10_1 1.447(10) . ?
C10_1 C15_1 1.377(11) . ?
C10_1 C11_1 1.388(11) . ?
C11_1 C12_1 1.393(10) . ?
C12_1 C13_1 1.372(12) . ?
C13_1 C14_1 1.398(11) . ?
C13_1 C16_1 1.541(11) . ?
C14_1 C15_1 1.406(10) . ?
C17_1 C18_1 1.450(10) . ?
C18_1 C23_1 1.364(10) . ?
C18_1 C19_1 1.396(9) . ?
C19_1 C20_1 1.379(10) . ?
C20_1 C21_1 1.354(10) . ?
C21_1 C22_1 1.404(9) . ?
C21_1 C24_1 1.519(10) . ?
C22_1 C23_1 1.385(10) . ?
C24_1 O6_1 1.250(8) . ?
C24_1 O5_1 1.272(9) . ?
O1_2 C7_2 1.222(9) . ?
C1_2 C2_2 1.314(15) . ?
C1_2 C6_2 1.392(17) . ?
C1_2 C7_2 1.467(15) . ?
C2_2 C3_2 1.438(17) . ?
C3_2 C4_2 1.374(17) . ?
C4_2 C5_2 1.340(18) . ?
C4_2 C9_2 1.53(3) . ?
C5_2 C6_2 1.390(18) . ?
C7_2 O2_2 1.191(10) . ?
C11_2 C12_2 1.3900 . ?
C11_2 C16_2 1.3900 . ?
C11_2 C8_2 1.495(9) . ?
C12_2 C13_2 1.3900 . ?
C13_2 C14_2 1.3900 . ?
C14_2 C15_2 1.3900 . ?
C14_2 C17_2 1.503(10) . ?
C15_2 C16_2 1.3900 . ?
C10_2 N1_2 1.4200 . ?
C10_2 N2_2 1.4200 . ?
N1_2 C8_2 1.4200 . ?
C8_2 C9_2 1.4200 . ?
C9_2 N2_2 1.4200 . ?
O3_2 C17_2 1.208(17) . ?
O4_2 C17_2 1.224(17) . ?
C1_3 O1_3 1.16(2) . ?
C1_3 N1_3 1.37(2) . ?
N1_3 C2_3 1.533(17) . ?
N1_3 C3_3 1.552(17) . ?
C1_4 N1_4 1.432(14) . ?
C2_4 N1_4 1.456(16) . ?
C2_5 N1_5 1.397(17) . ?
C1_6 N1_6 1.514(17) . ?
C2_6 N1_6 1.419(18) . ?
C2_7 N1_7 1.622(15) . ?
C1_7 N1_7 1.559(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2_1 Cd1 O1_2 104.1(3) . . ?
O2_1 Cd1 O6_1 88.0(2) . 8_464 ?
O1_2 Cd1 O6_1 131.0(2) . 8_464 ?
O2_1 Cd1 O4_1 89.7(2) . 1_554 ?
O1_2 Cd1 O4_1 134.9(2) . 1_554 ?
O6_1 Cd1 O4_1 91.5(2) 8_464 1_554 ?
O2_1 Cd1 O3_1 119.9(2) . 1_554 ?
O1_2 Cd1 O3_1 81.5(2) . 1_554 ?
O6_1 Cd1 O3_1 132.8(2) 8_464 1_554 ?
O4_1 Cd1 O3_1 55.1(2) 1_554 1_554 ?
O2_1 Cd1 O5_1 142.8(2) . 8_464 ?
O1_2 Cd1 O5_1 103.2(2) . 8_464 ?
O6_1 Cd1 O5_1 54.88(17) 8_464 8_464 ?
O4_1 Cd1 O5_1 88.54(18) 1_554 8_464 ?
O3_1 Cd1 O5_1 88.70(17) 1_554 8_464 ?
O2_1 Cd1 O2_2 91.7(2) . . ?
O1_2 Cd1 O2_2 51.7(2) . . ?
O6_1 Cd1 O2_2 81.2(2) 8_464 . ?
O4_1 Cd1 O2_2 172.5(2) 1_554 . ?
O3_1 Cd1 O2_2 129.7(3) 1_554 . ?
O5_1 Cd1 O2_2 85.9(2) 8_464 . ?
O2_1 Cd1 C16_1 104.5(2) . 1_554 ?
O1_2 Cd1 C16_1 108.8(3) . 1_554 ?
O6_1 Cd1 C16_1 113.7(3) 8_464 1_554 ?
O4_1 Cd1 C16_1 26.7(3) 1_554 1_554 ?
O3_1 Cd1 C16_1 28.4(3) 1_554 1_554 ?
O5_1 Cd1 C16_1 89.87(19) 8_464 1_554 ?
O2_2 Cd1 C16_1 158.0(3) . 1_554 ?
O2_1 Cd1 C24_1 115.1(3) . 8_464 ?
O1_2 Cd1 C24_1 120.4(3) . 8_464 ?
O6_1 Cd1 C24_1 27.2(2) 8_464 8_464 ?
O4_1 Cd1 C24_1 89.6(2) 1_554 8_464 ?
O3_1 Cd1 C24_1 111.7(2) 1_554 8_464 ?
O5_1 Cd1 C24_1 27.73(19) 8_464 8_464 ?
O2_2 Cd1 C24_1 83.1(2) . 8_464 ?
C16_1 Cd1 C24_1 102.8(3) 1_554 8_464 ?
O2_1 Cd1 C7_2 99.5(3) . . ?
O1_2 Cd1 C7_2 26.1(2) . . ?
O6_1 Cd1 C7_2 105.8(3) 8_464 . ?
O4_1 Cd1 C7_2 160.6(3) 1_554 . ?
O3_1 Cd1 C7_2 105.7(3) 1_554 . ?
O5_1 Cd1 C7_2 94.1(3) 8_464 . ?
O2_2 Cd1 C7_2 25.6(2) . . ?
C16_1 Cd1 C7_2 133.9(4) 1_554 . ?
C24_1 Cd1 C7_2 101.7(3) 8_464 . ?
C1_1 O2_1 Cd1 111.6(6) . . ?
C16_1 O3_1 Cd1 88.5(5) . 1_556 ?
C16_1 O4_1 Cd1 90.4(6) . 1_556 ?
C17_1 N1_1 C8_1 106.7(6) . . ?
C17_1 N2_1 C9_1 106.2(6) . . ?
O1_1 C1_1 O2_1 125.0(9) . . ?
O1_1 C1_1 C2_1 118.2(8) . . ?
O2_1 C1_1 C2_1 116.7(9) . . ?
C7_1 C2_1 C3_1 119.5(8) . . ?
C7_1 C2_1 C1_1 120.5(8) . . ?
C3_1 C2_1 C1_1 120.0(7) . . ?
C2_1 C3_1 C4_1 121.2(7) . . ?
C3_1 C4_1 C5_1 119.4(8) . . ?
C6_1 C5_1 C4_1 119.3(7) . . ?
C6_1 C5_1 C8_1 120.8(6) . . ?
C4_1 C5_1 C8_1 119.8(7) . . ?
C5_1 C6_1 C7_1 119.4(7) . . ?
C2_1 C7_1 C6_1 121.1(9) . . ?
C9_1 C8_1 N1_1 108.0(6) . . ?
C9_1 C8_1 C5_1 131.8(7) . . ?
N1_1 C8_1 C5_1 120.0(7) . . ?
C8_1 C9_1 N2_1 106.9(6) . . ?
C8_1 C9_1 C10_1 136.6(7) . . ?
N2_1 C9_1 C10_1 116.5(7) . . ?
C15_1 C10_1 C11_1 118.8(7) . . ?
C15_1 C10_1 C9_1 121.9(8) . . ?
C11_1 C10_1 C9_1 119.3(8) . . ?
C10_1 C11_1 C12_1 120.4(8) . . ?
C13_1 C12_1 C11_1 121.2(9) . . ?
C12_1 C13_1 C14_1 118.9(7) . . ?
C12_1 C13_1 C16_1 119.9(9) . . ?
C14_1 C13_1 C16_1 121.1(9) . . ?
C13_1 C14_1 C15_1 119.6(9) . . ?
C10_1 C15_1 C14_1 121.1(9) . . ?
O4_1 C16_1 O3_1 125.8(9) . . ?
O4_1 C16_1 C13_1 118.2(10) . . ?
O3_1 C16_1 C13_1 116.0(9) . . ?
O4_1 C16_1 Cd1 62.9(5) . 1_556 ?
O3_1 C16_1 Cd1 63.1(4) . 1_556 ?
C13_1 C16_1 Cd1 175.4(6) . 1_556 ?
N1_1 C17_1 N2_1 112.1(6) . . ?
N1_1 C17_1 C18_1 127.0(7) . . ?
N2_1 C17_1 C18_1 120.8(7) . . ?
C23_1 C18_1 C19_1 119.5(7) . . ?
C23_1 C18_1 C17_1 121.2(6) . . ?
C19_1 C18_1 C17_1 119.3(7) . . ?
C20_1 C19_1 C18_1 118.8(7) . . ?
C21_1 C20_1 C19_1 121.8(7) . . ?
C20_1 C21_1 C22_1 120.0(6) . . ?
C20_1 C21_1 C24_1 119.5(6) . . ?
C22_1 C21_1 C24_1 120.5(7) . . ?
C23_1 C22_1 C21_1 118.0(7) . . ?
C18_1 C23_1 C22_1 121.9(6) . . ?
O6_1 C24_1 O5_1 122.9(7) . . ?
O6_1 C24_1 C21_1 118.9(8) . . ?
O5_1 C24_1 C21_1 118.2(7) . . ?
O6_1 C24_1 Cd1 59.5(4) . 8_566 ?
O5_1 C24_1 Cd1 63.4(4) . 8_566 ?
C21_1 C24_1 Cd1 177.8(5) . 8_566 ?
C24_1 O5_1 Cd1 88.9(4) . 8_566 ?
C24_1 O6_1 Cd1 93.3(5) . 8_566 ?
C7_2 O1_2 Cd1 98.4(8) . . ?
C2_2 C1_2 C6_2 115.0(13) . . ?
C2_2 C1_2 C7_2 122.0(11) . . ?
C6_2 C1_2 C7_2 122.9(11) . . ?
C1_2 C2_2 C3_2 123.4(13) . . ?
C4_2 C3_2 C2_2 119.5(14) . . ?
C5_2 C4_2 C3_2 117.2(15) . . ?
C5_2 C4_2 C9_2 125.5(17) . . ?
C3_2 C4_2 C9_2 114.6(15) . . ?
C4_2 C5_2 C6_2 121.3(16) . . ?
C5_2 C6_2 C1_2 122.5(14) . . ?
O2_2 C7_2 O1_2 121.1(12) . . ?
O2_2 C7_2 C1_2 119.4(9) . . ?
O1_2 C7_2 C1_2 119.4(10) . . ?
O2_2 C7_2 Cd1 65.6(7) . . ?
O1_2 C7_2 Cd1 55.6(6) . . ?
C1_2 C7_2 Cd1 175.0(7) . . ?
C7_2 O2_2 Cd1 88.7(7) . . ?
C12_2 C11_2 C16_2 120.0 . . ?
C12_2 C11_2 C8_2 129(2) . . ?
C16_2 C11_2 C8_2 111(2) . . ?
C11_2 C12_2 C13_2 120.0 . . ?
C14_2 C13_2 C12_2 120.0 . . ?
C15_2 C14_2 C13_2 120.0 . . ?
C15_2 C14_2 C17_2 120.8(8) . . ?
C13_2 C14_2 C17_2 119.2(8) . . ?
C14_2 C15_2 C16_2 120.0 . . ?
C15_2 C16_2 C11_2 120.0 . . ?
N1_2 C10_2 N2_2 108.0 . . ?
C8_2 N1_2 C10_2 108.0 . . ?
N1_2 C8_2 C9_2 108.0 . . ?
N1_2 C8_2 C11_2 123.0(16) . . ?
C9_2 C8_2 C11_2 125.8(19) . . ?
N2_2 C9_2 C8_2 108.0 . . ?
N2_2 C9_2 C4_2 105(2) . . ?
C8_2 C9_2 C4_2 142.8(19) . . ?
C9_2 N2_2 C10_2 108.0 . . ?
O3_2 C17_2 O4_2 116(3) . . ?
O3_2 C17_2 C14_2 116.6(16) . . ?
O4_2 C17_2 C14_2 113.6(15) . . ?
O1_3 C1_3 N1_3 133(3) . . ?
C1_3 N1_3 C2_3 125.4(19) . . ?
C1_3 N1_3 C3_3 114(2) . . ?
C2_3 N1_3 C3_3 120(2) . . ?
C1_4 N1_4 C2_4 117.1(17) . . ?
C2_5 N1_5 C2_5 128(2) . 2_655 ?
C2_6 N1_6 C1_6 129(3) . . ?
C1_7 N1_7 C2_7 106.8(17) . . ?


# start Validation Reply Form
_vrf_PLAT260_fghz7784_0m_a_sq    
;
PROBLEM: PLAT260_ALERT_2_B Large Average Ueq of Residue 
Including N1_7 0.321 Check
RESPONSE: The following alert arises from the diffraction data 
being slightly weak.
;
# end Validation Reply Form
