# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2349495'
loop_
_audit_author_name
_audit_author_address
'Xi Chen'
;ShangraoNormal University 
China
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N3 O24 P3 Zn4'
_chemical_formula_sum            'C42 H34 N3 O24 P3 Zn4'
_chemical_formula_weight         1319.19
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3860(15)
_cell_length_b                   15.868(3)
_cell_length_c                   19.198(4)
_cell_angle_alpha                103.38(3)
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                99.79(3)
_cell_volume                     2134.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.36
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            10412
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.242
_diffrn_reflns_theta_min         1.346
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9185
_reflns_number_total             10412
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.730
_refine_diff_density_min         -2.507
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10412
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1529P)²+6.8935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7 = C7-C2
 1.45 with sigma of 0.01
 C2-C4 = C3-C5 = C4-C6 = C5-C7 = C6-C2 = C7-C3
 2.45 with sigma of 0.02
 C9-C10 = C10-C11 = C11-C12 = C12-C13 = C13-C14 = C14-C9
 1.45 with sigma of 0.01
 C9-C11 = C10-C12 = C11-C13 = C12-C14 = C13-C9 = C14-C10
 2.45 with sigma of 0.02
3.a Rotating group:
 O21(H21A,H21B), O23(H23A,H23B), O20(H20A,H20B), O22(H22A,H22B)
3.b Ternary CH refined with riding coordinates:
 O24(H24), O19(H19)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C25(H25), C18(H18), C6(H6), C7(H7), C24(H24A), C20(H20), C27(H27),
 C39(H39), C17(H17), C10(H10), C41(H41), C14(H14), C3(H3), C11(H11), C13(H13),
 C21(H21), C38(H38), C28(H28), C42(H42), C32(H32), C34(H34), C35(H35), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.88503(8) 0.94074(3) 0.84556(3) 0.02990(16) Uani 1 1 d . . . . .
Zn02 Zn 1.17001(8) 0.97012(3) 0.98996(3) 0.02877(16) Uani 1 1 d . . . . .
Zn03 Zn -0.37957(8) -0.06710(4) 0.69845(3) 0.03101(16) Uani 1 1 d . . . . .
Zn04 Zn 0.00363(8) 0.10703(4) 0.30809(3) 0.03471(17) Uani 1 1 d . . . . .
P005 P 0.34621(18) 0.45702(8) 0.85856(7) 0.0302(3) Uani 1 1 d . . . . .
P006 P 0.40974(19) 0.43139(8) 0.72756(7) 0.0328(3) Uani 1 1 d . . . . .
P007 P 0.65115(19) 0.41082(8) 0.82382(8) 0.0321(3) Uani 1 1 d . . . . .
O9 O 0.3254(5) 0.5379(2) 0.90884(19) 0.0304(7) Uani 1 1 d . . . . .
O12 O 0.1997(5) 0.4010(2) 0.88276(19) 0.0315(7) Uani 1 1 d . . . . .
O1 O 1.0692(5) 0.8470(2) 0.95984(19) 0.0308(7) Uani 1 1 d . . . . .
O6 O 0.7024(5) 0.3266(2) 0.8276(2) 0.0346(8) Uani 1 1 d . . . . .
O8 O 0.6945(5) 0.9086(2) 0.97953(19) 0.0299(7) Uani 1 1 d . . . . .
O3 O 0.8398(5) 0.4624(2) 0.8469(2) 0.0344(8) Uani 1 1 d . . . . .
O2 O 0.9881(5) 0.8405(2) 0.8511(2) 0.0321(7) Uani 1 1 d . . . . .
O18 O 0.4521(5) 0.4984(2) 0.6867(2) 0.0352(8) Uani 1 1 d . . . . .
O24 O 0.1890(5) 0.1136(2) 0.25379(19) 0.0304(7) Uani 1 1 d . . . . .
H24 H 0.238268 0.176358 0.258551 0.036 Uiso 1 1 calc R U . . .
O4 O 0.1354(5) 0.0113(2) 0.81831(19) 0.0300(7) Uani 1 1 d . . . . .
O7 O 0.6515(5) 0.8864(2) 0.86816(19) 0.0302(7) Uani 1 1 d . . . . .
O19 O 0.9859(5) 1.0106(2) 0.93544(18) 0.0284(7) Uani 1 1 d . . . . .
H19 H 1.042836 1.068602 0.929639 0.034 Uiso 1 1 calc R U . . .
O10 O -0.2272(5) 0.0459(2) 0.72270(19) 0.0329(7) Uani 1 1 d . . . . .
O21 O 1.3292(5) 0.9547(2) 0.91436(19) 0.0310(7) Uani 1 1 d . . . . .
H21A H 1.370015 0.906391 0.911368 0.047 Uiso 1 1 d R U . . .
H21B H 1.422630 0.998331 0.924127 0.047 Uiso 1 1 d R U . . .
O11 O -0.2368(5) 0.0414(2) 0.82840(19) 0.0290(7) Uani 1 1 d . . . . .
O5 O 0.1532(5) -0.0008(2) 0.7100(2) 0.0340(8) Uani 1 1 d . . . . .
O23 O -0.5470(5) -0.0969(2) 0.7603(2) 0.0337(8) Uani 1 1 d . . . . .
H23A H -0.645610 -0.130900 0.735208 0.051 Uiso 1 1 d R U . . .
H23B H -0.575157 -0.050093 0.785063 0.051 Uiso 1 1 d R U . . .
O17 O 0.1506(5) 0.8167(2) 0.6913(2) 0.0379(8) Uani 1 1 d . . . . .
O20 O 1.3599(5) 0.9334(2) 1.0546(2) 0.0315(7) Uani 1 1 d . . . . .
H20A H 1.366707 0.879203 1.036718 0.047 Uiso 1 1 d R U . . .
H20B H 1.328472 0.938399 1.097164 0.047 Uiso 1 1 d R U . . .
O15 O 0.2831(5) 0.3576(2) 0.6757(2) 0.0373(8) Uani 1 1 d . . . . .
N00S N 0.5869(6) 0.4083(3) 0.7479(2) 0.0327(9) Uani 1 1 d . . . . .
O14 O 0.3952(6) 0.1592(3) 0.3865(2) 0.0407(9) Uani 1 1 d . . . . .
N00U N 0.2990(6) 0.4607(3) 0.7839(2) 0.0315(8) Uani 1 1 d . . . . .
O16 O -0.0972(6) 0.7266(3) 0.6658(3) 0.0420(9) Uani 1 1 d . . . . .
O22 O -0.5719(6) -0.0336(3) 0.6442(2) 0.0421(9) Uani 1 1 d . . . . .
H22A H -0.526633 0.006691 0.622470 0.063 Uiso 1 1 d R U . . .
H22B H -0.649415 -0.011475 0.671829 0.063 Uiso 1 1 d R U . . .
O13 O 0.1256(7) 0.1102(3) 0.3949(2) 0.0476(10) Uani 1 1 d . . . . .
N00Y N 0.5270(7) 0.4357(3) 0.8767(2) 0.0343(9) Uani 1 1 d . . . . .
C19 C 0.4079(7) 0.6165(3) 0.9082(3) 0.0330(10) Uani 1 1 d . . . . .
C4 C 0.9693(7) 0.5908(3) 0.9232(3) 0.0332(10) Uani 1 1 d D . . . .
H4 H 0.998569 0.562119 0.958614 0.040 Uiso 1 1 calc R U . . .
C1 C 1.0138(7) 0.8089(3) 0.8997(3) 0.0304(10) Uani 1 1 d . . . . .
C16 C 0.5546(7) 0.7773(3) 0.9166(3) 0.0305(10) Uani 1 1 d . . . . .
C25 C 0.0717(7) 0.2760(3) 0.8997(3) 0.0299(9) Uani 1 1 d . . . . .
H25 H 0.113858 0.299423 0.948823 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5290(8) 0.6597(3) 0.9631(3) 0.0335(10) Uani 1 1 d . . . . .
H18 H 0.564953 0.632733 0.998891 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1126(7) 0.3208(3) 0.8534(3) 0.0313(10) Uani 1 1 d . . . . .
C6 C 0.8324(8) 0.5845(3) 0.8059(3) 0.0376(11) Uani 1 1 d D . . . .
H6 H 0.771942 0.551169 0.760591 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8773(7) 0.6723(3) 0.8203(3) 0.0352(11) Uani 1 1 d D . . . .
H7 H 0.843352 0.701394 0.785723 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0296(7) 0.1977(3) 0.8760(3) 0.0309(10) Uani 1 1 d . . . . .
H24A H -0.064257 0.165418 0.908901 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3597(7) 0.6507(3) 0.8578(3) 0.0328(10) Uani 1 1 d . . . . .
H20 H 0.271278 0.618375 0.818718 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0601(8) 0.2887(3) 0.7859(3) 0.0355(11) Uani 1 1 d . . . . .
H27 H 0.091606 0.321820 0.753187 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1718(8) 0.5350(3) 0.6750(3) 0.0357(11) Uani 1 1 d . . . . .
H39 H 0.110755 0.478251 0.673902 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6386(7) 0.8646(3) 0.9221(3) 0.0301(10) Uani 1 1 d . . . . .
C23 C -0.0829(7) 0.1636(3) 0.8092(3) 0.0316(10) Uani 1 1 d . . . . .
C22 C -0.1903(7) 0.0780(3) 0.7847(3) 0.0304(10) Uani 1 1 d . . . . .
C17 C 0.5995(8) 0.7412(3) 0.9676(3) 0.0357(11) Uani 1 1 d . . . . .
H17 H 0.683354 0.774097 1.007909 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2973(8) 0.3110(3) 0.6135(3) 0.0358(11) Uani 1 1 d . . . . .
C10 C 0.3946(7) 0.1536(3) 0.8544(3) 0.0348(11) Uani 1 1 d D . . . .
H10 H 0.355083 0.130446 0.891916 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4342(8) 0.6316(3) 0.6773(3) 0.0386(12) Uani 1 1 d . . . . .
H41 H 0.562198 0.643507 0.678122 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8767(7) 0.5452(3) 0.8583(3) 0.0345(11) Uani 1 1 d D . . . .
C14 C 0.3755(7) 0.1450(3) 0.7310(3) 0.0368(11) Uani 1 1 d D . . . .
H14 H 0.321908 0.116696 0.683598 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0187(7) 0.6782(3) 0.9358(3) 0.0337(10) Uani 1 1 d D . . . .
H3 H 1.085825 0.711165 0.980097 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5229(7) 0.2279(3) 0.8691(3) 0.0340(11) Uani 1 1 d D . . . .
H11 H 0.573600 0.257355 0.916520 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9719(7) 0.7187(3) 0.8850(2) 0.0312(10) Uani 1 1 d D . . . .
C13 C 0.5061(7) 0.2185(3) 0.7454(3) 0.0377(12) Uani 1 1 d D . . . .
H13 H 0.547615 0.241340 0.708014 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1957(7) 0.0359(3) 0.7719(3) 0.0321(10) Uani 1 1 d . . . . .
C21 C 0.4365(7) 0.7322(3) 0.8619(3) 0.0326(10) Uani 1 1 d . . . . .
H21 H 0.405242 0.757931 0.824622 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3489(8) 0.5541(3) 0.6794(3) 0.0346(11) Uani 1 1 d . . . . .
C38 C 0.0812(8) 0.5969(4) 0.6722(3) 0.0389(12) Uani 1 1 d . . . . .
H38 H -0.047465 0.584552 0.668895 0.047 Uiso 1 1 calc R U . . .
C28 C -0.0375(7) 0.2096(3) 0.7636(3) 0.0321(10) Uani 1 1 d . . . . .
H28 H -0.075741 0.185282 0.714362 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1651(8) 0.6759(3) 0.6739(3) 0.0371(11) Uani 1 1 d . . . . .
C36 C 0.0624(8) 0.7419(4) 0.6761(3) 0.0388(12) Uani 1 1 d . . . . .
C9 C 0.3231(7) 0.1128(3) 0.7862(2) 0.0318(10) Uani 1 1 d D . . . .
C42 C 0.3407(8) 0.6913(4) 0.6741(3) 0.0388(12) Uani 1 1 d . . . . .
H42 H 0.400957 0.746848 0.671904 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5761(7) 0.2585(3) 0.8139(3) 0.0335(10) Uani 1 1 d D . . . .
C30 C 0.2856(9) 0.2118(4) 0.4868(3) 0.0391(11) Uani 1 1 d . . . . .
C29 C 0.2700(9) 0.1580(3) 0.4181(3) 0.0398(12) Uani 1 1 d . . . . .
C32 C 0.1797(13) 0.2399(5) 0.5906(4) 0.075(3) Uani 1 1 d . . . . .
H32 H 0.101237 0.221318 0.621529 0.090 Uiso 1 1 calc R U . . .
C34 C 0.4176(11) 0.3314(6) 0.5748(4) 0.068(2) Uani 1 1 d . . . . .
H34 H 0.509444 0.382186 0.591739 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4110(11) 0.2807(5) 0.5113(4) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.500382 0.294933 0.482784 0.078 Uiso 1 1 calc R U . . .
C31 C 0.1657(14) 0.1933(6) 0.5268(4) 0.078(3) Uani 1 1 d . . . . .
H31 H 0.067422 0.145418 0.509099 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 Zn04 3.0989(11) 2_666 ?
Zn01 O2 1.896(4) . ?
Zn01 O24 1.886(4) 2_666 ?
Zn01 O4 2.169(3) 1_665 ?
Zn01 O7 1.929(3) . ?
Zn01 O19 1.829(4) . ?
Zn01 O11 2.035(4) 1_665 ?
Zn02 Zn02 2.8609(13) 2_777 ?
Zn02 O1 1.899(3) . ?
Zn02 O8 1.938(3) 2_777 ?
Zn02 O19 1.920(4) . ?
Zn02 O19 1.926(3) 2_777 ?
Zn02 O21 1.954(3) . ?
Zn02 O20 2.029(4) . ?
Zn03 Zn04 2.9591(11) 2_556 ?
Zn03 O24 1.944(4) 2_556 ?
Zn03 O10 1.877(3) . ?
Zn03 O23 1.873(3) . ?
Zn03 O14 1.901(4) 2_556 ?
Zn03 O22 1.899(5) . ?
Zn03 C22 2.586(5) . ?
Zn04 O24 1.804(3) . ?
Zn04 O5 1.814(3) 2_556 ?
Zn04 O17 1.796(4) 2_566 ?
Zn04 O13 1.801(5) . ?
Zn04 C8 2.546(5) 2_556 ?
Zn04 C36 2.484(6) 2_566 ?
P005 P006 2.5560(19) . ?
P005 P007 2.585(2) . ?
P005 O9 1.458(3) . ?
P005 O12 1.462(3) . ?
P005 N00U 1.458(5) . ?
P005 N00Y 1.462(5) . ?
P006 P007 2.556(2) . ?
P006 O18 1.472(4) . ?
P006 O15 1.463(4) . ?
P006 N00S 1.459(5) . ?
P006 N00U 1.458(4) . ?
P007 O6 1.465(4) . ?
P007 O3 1.460(4) . ?
P007 N00S 1.477(5) . ?
P007 N00Y 1.465(4) . ?
P007 C12 2.344(5) . ?
O9 C19 1.294(5) . ?
O12 C26 1.293(5) . ?
O1 C1 1.169(6) . ?
O6 C12 1.259(5) . ?
O8 C15 1.153(6) . ?
O3 C5 1.258(6) . ?
O2 C1 1.171(6) . ?
O18 C40 1.283(7) . ?
O24 H24 0.9800 . ?
O4 C8 1.151(6) . ?
O7 C15 1.172(6) . ?
O19 H19 0.9800 . ?
O10 C22 1.166(6) . ?
O21 H21A 0.8622 . ?
O21 H21B 0.8618 . ?
O11 C22 1.171(6) . ?
O5 C8 1.181(6) . ?
O23 H23A 0.8546 . ?
O23 H23B 0.8545 . ?
O17 C36 1.208(6) . ?
O20 H20A 0.8609 . ?
O20 H20B 0.8607 . ?
O15 C33 1.275(6) . ?
O14 C29 1.154(7) . ?
O16 C36 1.150(7) . ?
O22 H22A 0.8798 . ?
O22 H22B 0.8797 . ?
O13 C29 1.178(7) . ?
C19 C18 1.287(8) . ?
C19 C20 1.264(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.338(6) . ?
C4 C3 1.331(5) . ?
C1 C2 1.368(6) . ?
C16 C15 1.395(6) . ?
C16 C17 1.288(8) . ?
C16 C21 1.279(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.287(7) . ?
C25 C24 1.291(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.288(7) . ?
C26 C27 1.272(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.333(5) . ?
C6 C5 1.344(6) . ?
C7 H7 0.9300 . ?
C7 C2 1.344(6) . ?
C24 H24A 0.9300 . ?
C24 C23 1.264(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.303(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.289(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.281(8) . ?
C39 C38 1.288(8) . ?
C23 C22 1.400(6) . ?
C23 C28 1.296(7) . ?
C17 H17 0.9300 . ?
C33 C32 1.258(8) . ?
C33 C34 1.262(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.334(5) . ?
C10 C9 1.331(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.294(7) . ?
C41 C42 1.272(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.336(6) . ?
C14 C9 1.341(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.335(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.330(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.330(6) . ?
C8 C9 1.361(6) . ?
C21 H21 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.292(7) . ?
C28 H28 0.9300 . ?
C37 C36 1.389(8) . ?
C37 C42 1.278(8) . ?
C42 H42 0.9300 . ?
C30 C29 1.377(8) . ?
C30 C35 1.268(9) . ?
C30 C31 1.269(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.260(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.286(9) . ?
C35 H35 0.9300 . ?
C31 H31 0.9300 . ?

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 Zn01 Zn04 80.39(11) . 2_666 ?
O2 Zn01 O4 93.82(15) . 1_665 ?
O2 Zn01 O7 91.29(15) . . ?
O2 Zn01 O11 173.86(15) . 1_665 ?
O24 Zn01 Zn04 32.05(10) 2_666 2_666 ?
O24 Zn01 O2 87.08(16) 2_666 . ?
O24 Zn01 O4 88.56(14) 2_666 1_665 ?
O24 Zn01 O7 91.04(15) 2_666 . ?
O24 Zn01 O11 86.81(15) 2_666 1_665 ?
O4 Zn01 Zn04 58.16(10) 1_665 2_666 ?
O7 Zn01 Zn04 122.26(11) . 2_666 ?
O7 Zn01 O4 174.84(14) . 1_665 ?
O7 Zn01 O11 88.20(14) . 1_665 ?
O19 Zn01 Zn04 138.44(10) . 2_666 ?
O19 Zn01 O2 98.00(17) . . ?
O19 Zn01 O24 168.38(14) . 2_666 ?
O19 Zn01 O4 80.72(14) . 1_665 ?
O19 Zn01 O7 99.25(15) . . ?
O19 Zn01 O11 88.12(15) . 1_665 ?
O11 Zn01 Zn04 94.71(10) 1_665 2_666 ?
O11 Zn01 O4 86.64(13) 1_665 1_665 ?
O1 Zn02 Zn02 97.75(12) . 2_777 ?
O1 Zn02 O8 172.23(16) . 2_777 ?
O1 Zn02 O19 98.67(16) . . ?
O1 Zn02 O19 92.88(14) . 2_777 ?
O1 Zn02 O21 88.88(15) . . ?
O1 Zn02 O20 83.70(16) . . ?
O8 Zn02 Zn02 89.97(11) 2_777 2_777 ?
O8 Zn02 O21 85.94(15) 2_777 . ?
O8 Zn02 O20 90.38(15) 2_777 . ?
O19 Zn02 Zn02 42.03(10) . 2_777 ?
O19 Zn02 Zn02 41.86(12) 2_777 2_777 ?
O19 Zn02 O8 92.38(14) 2_777 2_777 ?
O19 Zn02 O8 87.57(15) . 2_777 ?
O19 Zn02 O19 83.90(16) . 2_777 ?
O19 Zn02 O21 95.17(15) . . ?
O19 Zn02 O21 178.12(14) 2_777 . ?
O19 Zn02 O20 92.26(15) 2_777 . ?
O19 Zn02 O20 175.56(14) . . ?
O21 Zn02 Zn02 137.18(12) . 2_777 ?
O21 Zn02 O20 88.61(16) . . ?
O20 Zn02 Zn02 134.08(10) . 2_777 ?
O24 Zn03 Zn04 36.22(10) 2_556 2_556 ?
O24 Zn03 C22 80.24(16) 2_556 . ?
O10 Zn03 Zn04 77.39(12) . 2_556 ?
O10 Zn03 O24 91.05(16) . 2_556 ?
O10 Zn03 O14 127.57(17) . 2_556 ?
O10 Zn03 O22 93.95(18) . . ?
O10 Zn03 C22 24.27(15) . . ?
O23 Zn03 Zn04 127.44(13) . 2_556 ?
O23 Zn03 O24 91.49(16) . 2_556 ?
O23 Zn03 O10 119.59(16) . . ?
O23 Zn03 O14 112.80(18) . 2_556 ?
O23 Zn03 O22 89.25(18) . . ?
O23 Zn03 C22 97.94(16) . . ?
O14 Zn03 Zn04 72.96(14) 2_556 2_556 ?
O14 Zn03 O24 89.66(17) 2_556 2_556 ?
O14 Zn03 C22 147.91(17) 2_556 . ?
O22 Zn03 Zn04 141.95(13) . 2_556 ?
O22 Zn03 O24 173.79(16) . 2_556 ?
O22 Zn03 O14 84.38(19) . 2_556 ?
O22 Zn03 C22 105.77(18) . . ?
C22 Zn03 Zn04 81.31(12) . 2_556 ?
Zn03 Zn04 Zn01 64.57(3) 2_556 2_666 ?
O24 Zn04 Zn01 33.69(12) . 2_666 ?
O24 Zn04 Zn03 39.55(13) . 2_556 ?
O24 Zn04 O5 116.42(16) . 2_556 ?
O24 Zn04 C8 96.91(16) . 2_556 ?
O24 Zn04 C36 100.32(17) . 2_566 ?
O5 Zn04 Zn01 90.81(12) 2_556 2_666 ?
O5 Zn04 Zn03 105.70(13) 2_556 2_556 ?
O5 Zn04 C8 24.89(16) 2_556 2_556 ?
O5 Zn04 C36 130.42(19) 2_556 2_566 ?
O17 Zn04 Zn01 107.88(13) 2_566 2_666 ?
O17 Zn04 Zn03 150.06(12) 2_566 2_556 ?
O17 Zn04 O24 118.27(17) 2_566 . ?
O17 Zn04 O5 103.27(17) 2_566 2_556 ?
O17 Zn04 O13 115.7(2) 2_566 . ?
O17 Zn04 C8 102.06(17) 2_566 2_556 ?
O17 Zn04 C36 27.20(18) 2_566 2_566 ?
O13 Zn04 Zn01 130.87(16) . 2_666 ?
O13 Zn04 Zn03 66.35(16) . 2_556 ?
O13 Zn04 O24 102.2(2) . . ?
O13 Zn04 O5 99.97(18) . 2_556 ?
O13 Zn04 C8 121.14(18) . 2_556 ?
O13 Zn04 C36 103.6(2) . 2_566 ?
C8 Zn04 Zn01 67.28(11) 2_556 2_666 ?
C8 Zn04 Zn03 101.01(12) 2_556 2_556 ?
C36 Zn04 Zn01 104.95(13) 2_566 2_666 ?
C36 Zn04 Zn03 123.63(14) 2_566 2_556 ?
C36 Zn04 C8 126.84(19) 2_566 2_556 ?
P006 P005 P007 59.62(6) . . ?
O9 P005 P006 129.66(15) . . ?
O9 P005 P007 127.66(16) . . ?
O9 P005 O12 93.85(19) . . ?
O9 P005 N00U 110.7(2) . . ?
O9 P005 N00Y 110.7(2) . . ?
O12 P005 P006 123.81(16) . . ?
O12 P005 P007 124.13(16) . . ?
N00U P005 P006 28.79(18) . . ?
N00U P005 P007 88.18(19) . . ?
N00U P005 O12 112.6(2) . . ?
N00U P005 N00Y 116.0(3) . . ?
N00Y P005 P006 87.58(19) . . ?
N00Y P005 P007 27.97(18) . . ?
N00Y P005 O12 110.8(2) . . ?
P005 P006 P007 60.76(6) . . ?
O18 P006 P005 127.36(16) . . ?
O18 P006 P007 121.74(18) . . ?
O15 P006 P005 115.47(16) . . ?
O15 P006 P007 123.27(19) . . ?
O15 P006 O18 104.4(2) . . ?
N00S P006 P005 90.42(18) . . ?
N00S P006 P007 29.67(17) . . ?
N00S P006 O18 105.7(2) . . ?
N00S P006 O15 111.9(2) . . ?
N00U P006 P005 28.79(19) . . ?
N00U P006 P007 89.3(2) . . ?
N00U P006 O18 110.9(2) . . ?
N00U P006 O15 104.3(2) . . ?
N00U P006 N00S 119.0(3) . . ?
P006 P007 P005 59.62(6) . . ?
O6 P007 P005 124.73(15) . . ?
O6 P007 P006 125.36(18) . . ?
O6 P007 N00S 109.7(2) . . ?
O6 P007 C12 28.14(19) . . ?
O3 P007 P005 127.52(16) . . ?
O3 P007 P006 126.49(17) . . ?
O3 P007 O6 94.6(2) . . ?
O3 P007 N00S 110.8(2) . . ?
O3 P007 N00Y 112.0(3) . . ?
O3 P007 C12 122.8(2) . . ?
N00S P007 P005 88.87(19) . . ?
N00S P007 P006 29.27(18) . . ?
N00S P007 C12 97.7(2) . . ?
N00Y P007 P005 27.9(2) . . ?
N00Y P007 P006 87.5(2) . . ?
N00Y P007 O6 110.7(2) . . ?
N00Y P007 N00S 116.8(3) . . ?
N00Y P007 C12 95.9(2) . . ?
C12 P007 P005 100.52(13) . . ?
C12 P007 P006 102.55(15) . . ?
C19 O9 P005 124.2(3) . . ?
C26 O12 P005 130.4(3) . . ?
C1 O1 Zn02 123.6(3) . . ?
C12 O6 P007 118.6(4) . . ?
C15 O8 Zn02 129.8(3) . 2_777 ?
C5 O3 P007 122.4(4) . . ?
C1 O2 Zn01 130.5(3) . . ?
C40 O18 P006 123.5(3) . . ?
Zn01 O24 Zn03 115.45(18) 2_666 2_556 ?
Zn01 O24 H24 107.5 2_666 . ?
Zn03 O24 H24 107.5 2_556 . ?
Zn04 O24 Zn01 114.26(18) . 2_666 ?
Zn04 O24 Zn03 104.23(18) . 2_556 ?
Zn04 O24 H24 107.5 . . ?
C8 O4 Zn01 142.6(4) . 1_445 ?
C15 O7 Zn01 122.5(4) . . ?
Zn01 O19 Zn02 117.36(18) . . ?
Zn01 O19 Zn02 119.41(18) . 2_777 ?
Zn01 O19 H19 107.7 . . ?
Zn02 O19 Zn02 96.10(16) . 2_777 ?
Zn02 O19 H19 107.7 . . ?
Zn02 O19 H19 107.7 2_777 . ?
C22 O10 Zn03 114.3(3) . . ?
Zn02 O21 H21A 110.1 . . ?
Zn02 O21 H21B 110.1 . . ?
H21A O21 H21B 108.7 . . ?
C22 O11 Zn01 119.7(3) . 1_445 ?
C8 O5 Zn04 114.8(3) . 2_556 ?
Zn03 O23 H23A 109.5 . . ?
Zn03 O23 H23B 109.7 . . ?
H23A O23 H23B 109.1 . . ?
C36 O17 Zn04 110.0(4) . 2_566 ?
Zn02 O20 H20A 110.0 . . ?
Zn02 O20 H20B 110.2 . . ?
H20A O20 H20B 108.8 . . ?
C33 O15 P006 132.7(4) . . ?
P006 N00S P007 121.1(3) . . ?
C29 O14 Zn03 117.9(4) . 2_556 ?
P006 N00U P005 122.4(3) . . ?
Zn03 O22 H22A 111.2 . . ?
Zn03 O22 H22B 111.8 . . ?
H22A O22 H22B 107.3 . . ?
C29 O13 Zn04 121.4(4) . . ?
P005 N00Y P007 124.1(3) . . ?
C18 C19 O9 117.3(5) . . ?
C20 C19 O9 120.5(5) . . ?
C20 C19 C18 122.1(5) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(5) . . ?
O1 C1 O2 126.4(5) . . ?
O1 C1 C2 116.6(5) . . ?
O2 C1 C2 117.0(5) . . ?
C17 C16 C15 118.8(5) . . ?
C21 C16 C15 121.6(5) . . ?
C21 C16 C17 119.6(5) . . ?
C26 C25 H25 121.0 . . ?
C26 C25 C24 118.1(5) . . ?
C24 C25 H25 121.0 . . ?
C19 C18 H18 120.7 . . ?
C19 C18 C17 118.7(6) . . ?
C17 C18 H18 120.7 . . ?
C25 C26 O12 113.5(5) . . ?
C27 C26 O12 124.7(5) . . ?
C27 C26 C25 121.6(5) . . ?
C7 C6 H6 120.8 . . ?
C7 C6 C5 118.3(5) . . ?
C5 C6 H6 120.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C2 119.7(5) . . ?
C2 C7 H7 120.1 . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 C25 121.9(5) . . ?
C23 C24 H24A 119.1 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(5) . . ?
C21 C20 H20 120.7 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(5) . . ?
C28 C27 H27 120.5 . . ?
C40 C39 H39 121.1 . . ?
C40 C39 C38 117.7(5) . . ?
C38 C39 H39 121.1 . . ?
O8 C15 O7 125.6(5) . . ?
O8 C15 C16 116.9(5) . . ?
O7 C15 C16 117.4(5) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 C28 118.8(5) . . ?
C28 C23 C22 120.4(5) . . ?
O10 C22 Zn03 41.4(2) . . ?
O10 C22 O11 123.0(5) . . ?
O10 C22 C23 119.4(5) . . ?
O11 C22 Zn03 81.7(3) . . ?
O11 C22 C23 117.6(5) . . ?
C23 C22 Zn03 160.7(4) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C32 C33 O15 115.7(5) . . ?
C32 C33 C34 119.3(6) . . ?
C34 C33 O15 125.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(5) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C42 C41 C40 119.1(6) . . ?
O3 C5 C4 116.9(5) . . ?
O3 C5 C6 120.6(5) . . ?
C4 C5 C6 122.4(4) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C9 118.6(5) . . ?
C9 C14 H14 120.7 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.1(5) . . ?
C12 C11 H11 121.0 . . ?
C7 C2 C1 119.1(5) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 C7 121.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
O4 C8 Zn04 84.2(3) . 2_556 ?
O4 C8 O5 124.4(5) . . ?
O4 C8 C9 120.5(5) . . ?
O5 C8 Zn04 40.3(2) . 2_556 ?
O5 C8 C9 115.1(5) . . ?
C9 C8 Zn04 155.2(4) . 2_556 ?
C16 C21 C20 120.6(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O18 C40 C41 116.1(5) . . ?
C39 C40 O18 122.4(5) . . ?
C39 C40 C41 121.5(6) . . ?
C39 C38 H38 119.3 . . ?
C39 C38 C37 121.5(6) . . ?
C37 C38 H38 119.3 . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C38 C37 C36 119.1(5) . . ?
C42 C37 C38 119.0(6) . . ?
C42 C37 C36 121.8(5) . . ?
O17 C36 Zn04 42.8(3) . 2_566 ?
O17 C36 C37 116.0(5) . . ?
O16 C36 Zn04 79.0(4) . 2_566 ?
O16 C36 O17 121.8(6) . . ?
O16 C36 C37 122.2(5) . . ?
C37 C36 Zn04 158.8(4) . 2_566 ?
C10 C9 C14 121.5(4) . . ?
C10 C9 C8 119.3(4) . . ?
C14 C9 C8 119.1(5) . . ?
C41 C42 C37 120.9(5) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
O6 C12 P007 33.3(2) . . ?
O6 C12 C11 118.0(5) . . ?
O6 C12 C13 119.2(4) . . ?
C11 C12 P007 121.0(3) . . ?
C11 C12 C13 122.8(4) . . ?
C13 C12 P007 107.8(4) . . ?
C35 C30 C29 123.2(6) . . ?
C35 C30 C31 118.1(6) . . ?
C31 C30 C29 118.7(6) . . ?
O14 C29 O13 122.7(6) . . ?
O14 C29 C30 120.6(6) . . ?
O13 C29 C30 116.6(6) . . ?
C33 C32 H32 119.2 . . ?
C33 C32 C31 121.6(7) . . ?
C31 C32 H32 119.2 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(6) . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C34 121.6(7) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(7) . . ?
C32 C31 H31 120.0 . . ?

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
Zn01 Zn04 O24 Zn03 -126.9(3) 2_666 . . 2_556 ?
Zn01 Zn04 O13 C29 61.3(6) 2_666 . . . ?
Zn01 O2 C1 O1 -40.8(8) . . . . ?
Zn01 O2 C1 C2 137.9(4) . . . . ?
Zn01 O4 C8 Zn04 -36.1(5) 1_445 . . 2_556 ?
Zn01 O4 C8 O5 -32.7(10) 1_445 . . . ?
Zn01 O4 C8 C9 146.3(5) 1_445 . . . ?
Zn01 O7 C15 O8 51.5(7) . . . . ?
Zn01 O7 C15 C16 -126.0(4) . . . . ?
Zn01 O11 C22 Zn03 74.3(3) 1_445 . . . ?
Zn01 O11 C22 O10 72.0(7) 1_445 . . . ?
Zn01 O11 C22 C23 -106.9(5) 1_445 . . . ?
Zn02 Zn02 O1 C1 87.8(4) 2_777 . . . ?
Zn02 O1 C1 O2 -10.9(8) . . . . ?
Zn02 O1 C1 C2 170.3(3) . . . . ?
Zn02 O8 C15 O7 -1.2(8) 2_777 . . . ?
Zn02 O8 C15 C16 176.4(3) 2_777 . . . ?
Zn03 Zn04 O24 Zn01 126.9(3) 2_556 . . 2_666 ?
Zn03 Zn04 O13 C29 58.3(5) 2_556 . . . ?
Zn03 O10 C22 O11 3.4(7) . . . . ?
Zn03 O10 C22 C23 -177.7(4) . . . . ?
Zn03 O14 C29 O13 -10.9(9) 2_556 . . . ?
Zn03 O14 C29 C30 167.2(4) 2_556 . . . ?
Zn04 Zn01 O2 C1 175.6(5) 2_666 . . . ?
Zn04 Zn01 O19 Zn02 169.16(7) 2_666 . . 2_777 ?
Zn04 Zn01 O19 Zn02 -75.4(2) 2_666 . . . ?
Zn04 Zn03 O10 C22 -96.9(4) 2_556 . . . ?
Zn04 O5 C8 O4 -5.3(7) 2_556 . . . ?
Zn04 O5 C8 C9 175.7(4) 2_556 . . . ?
Zn04 O17 C36 O16 -1.4(7) 2_566 . . . ?
Zn04 O17 C36 C37 -179.8(4) 2_566 . . . ?
Zn04 O13 C29 O14 -54.3(9) . . . . ?
Zn04 O13 C29 C30 127.6(5) . . . . ?
Zn04 C8 C9 C10 -166.0(7) 2_556 . . . ?
Zn04 C8 C9 C14 13.2(13) 2_556 . . . ?
P005 P006 O18 C40 -54.3(5) . . . . ?
P005 P006 O15 C33 -158.2(5) . . . . ?
P005 P006 N00S P007 -1.5(3) . . . . ?
P005 P007 O6 C12 34.4(5) . . . . ?
P005 P007 O3 C5 -33.4(5) . . . . ?
P005 P007 N00S P006 1.5(3) . . . . ?
P005 O9 C19 C18 -114.2(5) . . . . ?
P005 O9 C19 C20 70.9(6) . . . . ?
P005 O12 C26 C25 144.8(5) . . . . ?
P005 O12 C26 C27 -39.4(8) . . . . ?
P006 P005 O9 C19 -30.4(5) . . . . ?
P006 P005 O12 C26 20.8(6) . . . . ?
P006 P005 N00Y P007 -1.1(3) . . . . ?
P006 P007 O6 C12 -40.4(4) . . . . ?
P006 P007 O3 C5 43.6(5) . . . . ?
P006 P007 N00Y P005 1.1(3) . . . . ?
P006 O18 C40 C39 -33.8(7) . . . . ?
P006 O18 C40 C41 145.6(5) . . . . ?
P006 O15 C33 C32 164.3(7) . . . . ?
P006 O15 C33 C34 -16.0(11) . . . . ?
P007 P005 O9 C19 48.6(5) . . . . ?
P007 P005 O12 C26 -52.8(6) . . . . ?
P007 P005 N00U P006 6.9(3) . . . . ?
P007 P006 O18 C40 -129.8(4) . . . . ?
P007 P006 O15 C33 -87.7(6) . . . . ?
P007 P006 N00U P005 -6.9(3) . . . . ?
P007 O6 C12 C11 -104.6(5) . . . . ?
P007 O6 C12 C13 77.7(6) . . . . ?
P007 O3 C5 C4 125.2(5) . . . . ?
P007 O3 C5 C6 -58.1(6) . . . . ?
O9 P005 O12 C26 165.4(5) . . . . ?
O9 P005 N00U P006 136.8(3) . . . . ?
O9 P005 N00Y P007 -132.9(3) . . . . ?
O9 C19 C18 C17 -173.0(5) . . . . ?
O9 C19 C20 C21 175.0(5) . . . . ?
O12 P005 O9 C19 -171.7(5) . . . . ?
O12 P005 N00U P006 -119.6(3) . . . . ?
O12 P005 N00Y P007 124.3(3) . . . . ?
O12 C26 C27 C28 -175.0(5) . . . . ?
O1 C1 C2 C7 168.2(5) . . . . ?
O1 C1 C2 C3 -9.2(7) . . . . ?
O6 P007 O3 C5 -174.9(4) . . . . ?
O6 P007 N00S P006 128.2(3) . . . . ?
O6 P007 N00Y P005 -126.0(3) . . . . ?
O3 P007 O6 C12 177.5(4) . . . . ?
O3 P007 N00S P006 -128.6(3) . . . . ?
O3 P007 N00Y P005 129.8(3) . . . . ?
O2 Zn01 O19 Zn02 9.1(2) . . . . ?
O2 Zn01 O19 Zn02 -106.3(2) . . . 2_777 ?
O2 C1 C2 C7 -10.7(7) . . . . ?
O2 C1 C2 C3 171.9(5) . . . . ?
O18 P006 O15 C33 57.2(6) . . . . ?
O18 P006 N00S P007 127.7(3) . . . . ?
O18 P006 N00U P005 -130.9(3) . . . . ?
O24 Zn01 O2 C1 -152.8(5) 2_666 . . . ?
O24 Zn01 O19 Zn02 138.3(7) 2_666 . . 2_777 ?
O24 Zn01 O19 Zn02 -106.3(8) 2_666 . . . ?
O24 Zn03 O10 C22 -63.1(4) 2_556 . . . ?
O24 Zn04 O13 C29 41.2(5) . . . . ?
O4 Zn01 O2 C1 118.8(5) 1_665 . . . ?
O4 Zn01 O19 Zn02 161.1(2) 1_665 . . 2_777 ?
O4 Zn01 O19 Zn02 -83.51(18) 1_665 . . . ?
O4 C8 C9 C10 8.3(8) . . . . ?
O4 C8 C9 C14 -172.6(5) . . . . ?
O7 Zn01 O2 C1 -61.9(5) . . . . ?
O7 Zn01 O19 Zn02 101.71(19) . . . . ?
O7 Zn01 O19 Zn02 -13.7(2) . . . 2_777 ?
O19 Zn01 O2 C1 37.7(5) . . . . ?
O19 Zn02 O1 C1 129.6(4) 2_777 . . . ?
O19 Zn02 O1 C1 45.3(4) . . . . ?
O21 Zn02 O1 C1 -49.8(4) . . . . ?
O11 Zn01 O19 Zn02 74.2(2) 1_665 . . 2_777 ?
O11 Zn01 O19 Zn02 -170.41(18) 1_665 . . . ?
O5 Zn04 O24 Zn01 44.2(3) 2_556 . . 2_666 ?
O5 Zn04 O24 Zn03 -82.7(2) 2_556 . . 2_556 ?
O5 Zn04 O13 C29 161.2(5) 2_556 . . . ?
O5 C8 C9 C10 -172.7(5) . . . . ?
O5 C8 C9 C14 6.5(8) . . . . ?
O23 Zn03 O10 C22 29.3(5) . . . . ?
O17 Zn04 O24 Zn01 -79.7(2) 2_566 . . 2_666 ?
O17 Zn04 O24 Zn03 153.36(17) 2_566 . . 2_556 ?
O17 Zn04 O13 C29 -88.8(5) 2_566 . . . ?
O20 Zn02 O1 C1 -138.5(4) . . . . ?
O15 P006 O18 C40 84.6(5) . . . . ?
O15 P006 N00S P007 -119.3(3) . . . . ?
O15 P006 N00U P005 117.3(3) . . . . ?
O15 C33 C32 C31 171.7(10) . . . . ?
O15 C33 C34 C35 -176.5(8) . . . . ?
N00S P006 O18 C40 -157.2(4) . . . . ?
N00S P006 O15 C33 -56.6(6) . . . . ?
N00S P006 N00U P005 -8.1(4) . . . . ?
N00S P007 O6 C12 -68.5(4) . . . . ?
N00S P007 O3 C5 72.0(5) . . . . ?
N00S P007 N00Y P005 0.5(4) . . . . ?
O14 Zn03 O10 C22 -153.4(4) 2_556 . . . ?
N00U P005 O9 C19 -55.8(5) . . . . ?
N00U P005 O12 C26 51.1(6) . . . . ?
N00U P005 N00Y P007 -5.7(4) . . . . ?
N00U P006 O18 C40 -27.1(5) . . . . ?
N00U P006 O15 C33 173.5(6) . . . . ?
N00U P006 N00S P007 2.4(4) . . . . ?
O22 Zn03 O10 C22 120.6(4) . . . . ?
O13 Zn04 O24 Zn01 152.0(2) . . . 2_666 ?
O13 Zn04 O24 Zn03 25.1(2) . . . 2_556 ?
N00Y P005 O9 C19 74.3(5) . . . . ?
N00Y P005 O12 C26 -80.7(5) . . . . ?
N00Y P005 N00U P006 9.5(4) . . . . ?
N00Y P007 O6 C12 61.8(5) . . . . ?
N00Y P007 O3 C5 -60.3(5) . . . . ?
N00Y P007 N00S P006 1.2(4) . . . . ?
C19 C18 C17 C16 -2.7(8) . . . . ?
C19 C20 C21 C16 -1.8(8) . . . . ?
C4 C3 C2 C1 176.3(5) . . . . ?
C4 C3 C2 C7 -1.0(8) . . . . ?
C25 C26 C27 C28 0.5(9) . . . . ?
C25 C24 C23 C22 179.0(5) . . . . ?
C25 C24 C23 C28 -1.5(9) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C26 C25 C24 C23 2.4(8) . . . . ?
C26 C27 C28 C23 0.6(9) . . . . ?
C6 C7 C2 C1 -178.7(5) . . . . ?
C6 C7 C2 C3 -1.3(8) . . . . ?
C7 C6 C5 O3 -178.9(5) . . . . ?
C7 C6 C5 C4 -2.4(8) . . . . ?
C24 C25 C26 O12 174.0(5) . . . . ?
C24 C25 C26 C27 -1.9(9) . . . . ?
C24 C23 C22 Zn03 -179.5(9) . . . . ?
C24 C23 C22 O10 -174.9(5) . . . . ?
C24 C23 C22 O11 4.0(8) . . . . ?
C24 C23 C28 C27 -0.1(9) . . . . ?
C20 C19 C18 C17 1.8(8) . . . . ?
C39 C38 C37 C36 -175.3(5) . . . . ?
C39 C38 C37 C42 4.1(9) . . . . ?
C15 C16 C17 C18 -177.8(5) . . . . ?
C15 C16 C21 C20 -180.0(5) . . . . ?
C22 C23 C28 C27 179.5(5) . . . . ?
C17 C16 C15 O8 -24.7(7) . . . . ?
C17 C16 C15 O7 153.0(5) . . . . ?
C17 C16 C21 C20 0.9(8) . . . . ?
C33 C32 C31 C30 8.6(19) . . . . ?
C33 C34 C35 C30 0.9(16) . . . . ?
C10 C11 C12 P007 144.5(4) . . . . ?
C10 C11 C12 O6 -177.2(5) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C5 C4 C3 C2 1.6(8) . . . . ?
C5 C6 C7 C2 2.9(8) . . . . ?
C14 C13 C12 P007 -147.4(5) . . . . ?
C14 C13 C12 O6 178.3(5) . . . . ?
C14 C13 C12 C11 0.8(9) . . . . ?
C3 C4 C5 O3 176.7(5) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C11 C10 C9 C14 -0.8(9) . . . . ?
C11 C10 C9 C8 178.4(5) . . . . ?
C13 C14 C9 C10 1.9(9) . . . . ?
C13 C14 C9 C8 -177.3(5) . . . . ?
C8 Zn04 O24 Zn01 28.0(2) 2_556 . . 2_666 ?
C8 Zn04 O24 Zn03 -98.94(18) 2_556 . . 2_556 ?
C8 Zn04 O13 C29 147.1(5) 2_556 . . . ?
C21 C16 C15 O8 156.2(5) . . . . ?
C21 C16 C15 O7 -26.1(8) . . . . ?
C21 C16 C17 C18 1.3(8) . . . . ?
C40 C39 C38 C37 -0.2(9) . . . . ?
C40 C41 C42 C37 0.9(9) . . . . ?
C38 C39 C40 O18 175.9(5) . . . . ?
C38 C39 C40 C41 -3.5(9) . . . . ?
C38 C37 C36 Zn04 166.3(9) . . . 2_566 ?
C38 C37 C36 O17 166.6(6) . . . . ?
C38 C37 C36 O16 -11.8(9) . . . . ?
C38 C37 C42 C41 -4.5(9) . . . . ?
C28 C23 C22 Zn03 0.9(15) . . . . ?
C28 C23 C22 O10 5.6(8) . . . . ?
C28 C23 C22 O11 -175.5(5) . . . . ?
C36 Zn04 O24 Zn01 -101.5(2) 2_566 . . 2_666 ?
C36 Zn04 O24 Zn03 131.58(18) 2_566 . . 2_556 ?
C36 Zn04 O13 C29 -62.8(5) 2_566 . . . ?
C36 C37 C42 C41 174.9(6) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C9 C14 C13 C12 -1.8(9) . . . . ?
C42 C41 C40 O18 -176.2(5) . . . . ?
C42 C41 C40 C39 3.2(9) . . . . ?
C42 C37 C36 Zn04 -13.1(15) . . . 2_566 ?
C42 C37 C36 O17 -12.8(8) . . . . ?
C42 C37 C36 O16 168.8(6) . . . . ?
C12 P007 O3 C5 -173.5(4) . . . . ?
C12 P007 N00S P006 101.9(3) . . . . ?
C12 P007 N00Y P005 -101.3(3) . . . . ?
C29 C30 C35 C34 177.3(9) . . . . ?
C29 C30 C31 C32 177.9(10) . . . . ?
C32 C33 C34 C35 3.2(15) . . . . ?
C34 C33 C32 C31 -8.0(17) . . . . ?
C35 C30 C29 O14 20.5(11) . . . . ?
C35 C30 C29 O13 -161.3(8) . . . . ?
C35 C30 C31 C32 -4.2(16) . . . . ?
C31 C30 C29 O14 -161.8(8) . . . . ?
C31 C30 C29 O13 16.4(11) . . . . ?
C31 C30 C35 C34 -0.4(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.719 -0.798 0.500 352.9 44.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT029_1                   
;
RESPONSE:The crystal data was collected using synchrotron radiation. 
Since the instrument can only rotate in one direction, it can only 
collect a column of data. This can lead to a lower completeness 
of triclinic crystals. However, it does not hinder the correctness 
of the crystal structure.
;

# end Validation Reply Form



