#------------------------------------------------------------------------------
#$Date: 2022-11-08 01:54:17 +0200 (Tue, 08 Nov 2022) $
#$Revision: 279044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711695.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711695
loop_
_publ_author_name
'Zhang, Juan'
'Zhao, Jun'
'Jin, Bo'
'Peng, Rufang'
_publ_section_title
;
 Gas--solid two-phase flow method for preparing trimesic acid series MOFs
 for catalytic thermal decomposition of ammonium perchlorate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02303B
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C84 H62 N4 O59 Zn12, C9 H27 N3 O6 Zn, 0.5(H6 O2)'
_chemical_formula_sum            'C93 H92 N7 O66 Zn13'
_chemical_formula_weight         3213.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.577(8)
_cell_length_b                   28.974(8)
_cell_length_c                   17.758(5)
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    193
_cell_measurement_theta_max      26.936
_cell_measurement_theta_min      2.278
_cell_volume                     15218(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53549
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         1.511
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.7220.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             6468
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.058(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         17753
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1475P)²+44.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                14814
_reflns_number_total             17753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02303b2.cif
_cod_data_source_block           b_sq
_cod_database_code               7711695
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.818
_shelx_estimated_absorpt_t_min   0.787
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.942(18)
 0.058(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
3. Restrained distances
 C11-N1
 1.4 with sigma of 0.02
 N2-C54
 1.46 with sigma of 0.02
 N2-C53
 1.45 with sigma of 0.02
 C52-N2
 1.36 with sigma of 0.02
 C52-O13
 1.22 with sigma of 0.02
 C52-C53
 2.46 with sigma of 0.04
 C52-C54
 2.45 with sigma of 0.04
 N3-C23 \\sim N3-C22
 with sigma of 0.02
 O22A-C39 \\sim O22-C39
 with sigma of 0.02
 N5-C27 \\sim N5-C26
 with sigma of 0.02
 N2-C53 \\sim N2-C54
 with sigma of 0.02
 Zn8-H34B \\sim Zn8-H34A
 with sigma of 0.02
 N4-C30 \\sim N4-C29
 with sigma of 0.02
4. Restrained planarity
 C52, O13, N2, C53, C54
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
O1 \\sim C10 \\sim N1 \\sim C12 \\sim C11: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
O22A \\sim O22: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O31 \\sim C49 \\sim N01J \\sim C50 \\sim C51: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C52 \\sim O13 \\sim N2 \\sim C53 \\sim C54: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O35 \\sim C28 \\sim C29 \\sim N4 \\sim C30: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O37 \\sim C24 \\sim N3 \\sim C22 \\sim C23: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C52 \\sim C54 \\sim N2 \\sim C53 \\sim O13: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C25 \\sim N5 \\sim C27 \\sim C26 \\sim O33: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O27 \\sim C48 \\sim O26: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O27) \\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O22) \\sim Ueq, Uanis(O22A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 C52, O13, N2, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Zn6A)=1-FVAR(1)
 Sof(H30A)=0.5*(1-FVAR(2))
 Sof(H30)=0.5*FVAR(2)
 Sof(Zn6)=FVAR(1)
 Sof(O22A)=1-FVAR(2)
 Sof(O22)=FVAR(2)
 Sof(Zn2A)=Sof(H3B)=1-FVAR(3)
 Sof(Zn2)=Sof(H3A)=FVAR(3)
 Fixed Sof: Zn8(0.5) O38(0.5) H38A(0.5) H38B(0.5) O36(0.5) H36A(0.5) H36B(0.5)
 O37(0.5) O34(0.5) H34A(0.5) H34B(0.5) O33(0.5) N5(0.5) N3(0.5) O35(0.5)
 C25(0.5) H25(0.5) N4(0.5) C24(0.5) H24(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
 H51A(0.5) H51B(0.5) H51C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C28(0.5) H28(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C30(0.5) H30B(0.5) H30C(0.5) H30D(0.5) H32B(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) H53C(0.5) H54A(0.5) H54B(0.5) H54C(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
8.a Riding coordinates:
 O38(H38A,H38B), O2(H2A,H2B), O36(H36A,H36B), O34(H34A,H34B), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C12(H12A,H12B,H12C), C30(H30B,H30C,H30D), O32(H32A,
 H32B), C53(H53A,H53B,H53C), O39(H39A,H39B,H39C)
8.b Ternary CH refined with riding coordinates:
 O10(H10), O30(H30), O30(H30A), O3(H3A), O3(H3B)
8.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C33(H33), C3(H3), C19(H19), C15(H15), C46(H46), C17(H17), C44(H44),
 C5(H5), C7(H7), C42(H42), C35(H35), C49(H49), C25(H25), C24(H24), C10(H10A),
 C28(H28), C52(H52)
8.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C54(H54A,H54B,H54C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
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
Zn7 Zn 0.500000 0.40322(4) 0.06325(6) 0.0229(2) Uani 1 2 d S T P B .
Zn1 Zn 0.83708(3) 0.75509(3) 0.57013(5) 0.02308(19) Uani 1 1 d . . . . .
Zn4 Zn 1.000000 0.41418(4) 0.58175(6) 0.0272(3) Uani 1 2 d S T P . .
Zn5 Zn 0.68408(3) 0.31958(3) 0.71379(5) 0.0278(2) Uani 1 1 d . . . . .
Zn3 Zn 0.93801(3) 0.43829(3) 0.72672(5) 0.0324(2) Uani 1 1 d . . . . .
Zn2 Zn 0.87396(4) 0.71977(4) 0.74347(6) 0.0308(4) Uani 0.797(4) 1 d . . P A 1
Zn8 Zn 0.71321(6) 0.61409(7) 0.82830(9) 0.0277(4) Uani 0.5 1 d D . P . .
Zn6 Zn 0.55854(5) 0.42819(6) 0.20989(8) 0.0250(5) Uani 0.552(3) 1 d . . P B 1
Zn6A Zn 0.53552(6) 0.36682(7) 0.23754(10) 0.0275(6) Uani 0.448(3) 1 d . . P B 2
O10 O 1.000000 0.4170(3) 0.7019(4) 0.0273(15) Uani 1 2 d S T P . .
H10 H 1.000000 0.383773 0.717428 0.041 Uiso 1 2 calc R U P . .
O30 O 0.500000 0.4125(3) 0.1799(4) 0.0248(15) Uani 1 2 d S T P . .
H30 H 0.500001 0.379330 0.195648 0.037 Uiso 0.552(3) 2 calc R U P B 1
H30A H 0.500000 0.444954 0.198897 0.037 Uiso 0.448(3) 2 calc R U P B 2
Zn2A Zn 0.81586(14) 0.69352(17) 0.7171(3) 0.0316(14) Uani 0.203(4) 1 d . . P A 2
O31 O 0.500000 0.3897(3) -0.0505(5) 0.048(2) Uani 1 2 d S TU P . .
O17 O 0.7151(2) 0.3071(3) 0.5564(3) 0.0422(15) Uani 1 1 d . . . . .
O3 O 0.8293(2) 0.75534(19) 0.6876(3) 0.0273(11) Uani 1 1 d . . . . .
H3A H 0.800232 0.738647 0.696403 0.041 Uiso 0.797(4) 1 calc R U P A 1
H3B H 0.862132 0.755399 0.701337 0.041 Uiso 0.203(4) 1 calc R U P A 2
O5 O 0.8869(2) 0.7042(2) 0.5737(3) 0.0375(13) Uani 1 1 d . . . . .
O7 O 0.9309(2) 0.5527(2) 0.3347(3) 0.0432(16) Uani 1 1 d . . . . .
O8 O 0.9327(2) 0.5001(2) 0.6789(3) 0.0419(15) Uani 1 1 d . . . . .
O25 O 0.6167(2) 0.3087(2) 0.5771(4) 0.0431(15) Uani 1 1 d . . . . .
O12 O 0.9474(2) 0.3674(2) 0.5871(4) 0.0406(15) Uani 1 1 d . . . . .
O20 O 0.7851(2) 0.2918(3) 1.0535(3) 0.0452(16) Uani 1 1 d . . . . .
O9 O 0.9524(3) 0.4681(2) 0.5713(4) 0.0463(16) Uani 1 1 d . . . . .
O19 O 0.6981(2) 0.3303(2) 0.8197(3) 0.0413(15) Uani 1 1 d . . . . .
O24 O 0.6427(3) 0.3607(2) 0.6615(3) 0.0457(16) Uani 1 1 d . . . . .
O11 O 0.8972(2) 0.3975(3) 0.6701(3) 0.0426(15) Uani 1 1 d . . . . .
O16 O 0.7440(2) 0.3300(3) 0.6656(3) 0.0441(16) Uani 1 1 d . . . . .
O23 O 0.5528(2) 0.3550(2) 1.0747(4) 0.0384(13) Uani 1 1 d . . . . .
O6 O 0.9382(3) 0.6282(3) 0.3364(4) 0.058(2) Uani 1 1 d . . . . .
O26 O 0.5574(3) 0.3701(3) 0.3357(4) 0.0560(18) Uani 1 1 d . U . . .
O28 O 0.5484(3) 0.5439(2) 0.5469(4) 0.0510(18) Uani 1 1 d . . . . .
O14 O 0.8884(3) 0.3076(4) 0.3469(4) 0.070(3) Uani 1 1 d . . . . .
O1 O 0.8489(5) 0.7583(5) 0.4566(6) 0.094(3) Uani 1 1 d . U . . .
C37 C 0.6280(3) 0.3380(3) 0.9840(5) 0.0332(17) Uani 1 1 d . . . . .
H37 H 0.600295 0.344875 0.959390 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7051(3) 0.3140(3) 0.9769(4) 0.0299(16) Uani 1 1 d . . . . .
H33 H 0.730720 0.305796 0.947595 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9159(3) 0.6283(3) 0.4917(4) 0.0327(17) Uani 1 1 d . . . . .
H3 H 0.911492 0.656622 0.465755 0.039 Uiso 1 1 calc R U . . .
C19 C 0.8273(3) 0.3474(3) 0.6014(4) 0.0303(16) Uani 1 1 d . . . . .
H19 H 0.821996 0.358105 0.651166 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5979(3) 0.3874(3) 0.5596(4) 0.0334(17) Uani 1 1 d . . . . .
C9 C 0.9328(3) 0.5911(3) 0.3688(4) 0.0354(19) Uani 1 1 d . . . . .
C15 C 0.8775(3) 0.3378(3) 0.4951(5) 0.0362(18) Uani 1 1 d . . . . .
H15 H 0.906703 0.340787 0.473187 0.043 Uiso 1 1 calc R U . . .
O18 O 0.6249(3) 0.3200(4) 0.8280(4) 0.072(3) Uani 1 1 d . . . . .
C45 C 0.5687(3) 0.4156(3) 0.4426(4) 0.0320(17) Uani 1 1 d . . . . .
C13 C 0.9081(3) 0.3741(3) 0.6128(5) 0.0349(18) Uani 1 1 d . . . . .
C46 C 0.5865(3) 0.3802(3) 0.4851(5) 0.0315(16) Uani 1 1 d . . . . .
H46 H 0.590999 0.350667 0.462979 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7925(3) 0.3269(3) 0.5612(5) 0.0323(16) Uani 1 1 d . . . . .
O21 O 0.7489(3) 0.2896(4) 1.1637(4) 0.068(3) Uani 1 1 d . . . . .
C17 C 0.8001(3) 0.3133(3) 0.4872(5) 0.0378(19) Uani 1 1 d . . . . .
H17 H 0.776122 0.300007 0.458964 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6616(3) 0.3257(3) 0.8569(5) 0.039(2) Uani 1 1 d . . . . .
C44 C 0.5614(3) 0.4590(3) 0.4759(5) 0.0369(19) Uani 1 1 d . . . . .
H44 H 0.549200 0.483529 0.446816 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8699(3) 0.3525(3) 0.5693(5) 0.0313(16) Uani 1 1 d . . . . .
C32 C 0.6652(3) 0.3260(3) 0.9418(4) 0.0337(18) Uani 1 1 d . . . . .
O29 O 0.5652(4) 0.5139(3) 0.6586(4) 0.073(3) Uani 1 1 d . . . . .
C4 C 0.9289(3) 0.5890(3) 0.4525(4) 0.0319(17) Uani 1 1 d . . . . .
C5 C 0.9368(3) 0.5485(3) 0.4918(4) 0.0292(16) Uani 1 1 d . . . . .
H5 H 0.946511 0.521782 0.465219 0.035 Uiso 1 1 calc R U . . .
N01J N 0.500000 0.4142(5) -0.1723(7) 0.062(3) Uani 1 2 d S TU P . .
C16 C 0.8424(3) 0.3189(3) 0.4541(4) 0.0373(19) Uani 1 1 d . . . . .
C40 C 0.6203(3) 0.3494(3) 0.6039(5) 0.0340(17) Uani 1 1 d . . . . .
C6 C 0.9306(3) 0.5461(3) 0.5693(4) 0.0326(16) Uani 1 1 d . . . . .
O38 O 0.7369(4) 0.6798(4) 0.8072(6) 0.033(3) Uani 0.5 1 d . . P . .
H38A H 0.761755 0.686203 0.836850 0.050 Uiso 0.5 1 d R U P . .
H38B H 0.748025 0.687523 0.760370 0.050 Uiso 0.5 1 d R U P . .
C48 C 0.5592(4) 0.4086(4) 0.3608(6) 0.051(2) Uani 1 1 d . U . . .
C43 C 0.5719(3) 0.4661(3) 0.5512(4) 0.0349(18) Uani 1 1 d . . . . .
O4 O 0.8858(4) 0.6644(3) 0.6820(4) 0.070(2) Uani 1 1 d . U . . .
O15 O 0.8201(3) 0.2911(4) 0.3363(5) 0.075(3) Uani 1 1 d . U . . .
C34 C 0.7080(3) 0.3141(3) 1.0553(4) 0.0347(18) Uani 1 1 d . . . . .
C2 C 0.9091(3) 0.6259(3) 0.5703(4) 0.0340(17) Uani 1 1 d . . . . .
C8 C 0.9393(3) 0.5008(3) 0.6094(5) 0.0361(18) Uani 1 1 d . . . . .
C7 C 0.9169(3) 0.5846(3) 0.6078(4) 0.0352(19) Uani 1 1 d . . . . .
H7 H 0.912687 0.582996 0.660789 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7508(3) 0.2981(4) 1.0957(5) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.9274(4) 0.7613(5) 0.7375(7) 0.102(4) Uani 1 1 d . . . . .
H2A H 0.941639 0.764887 0.696291 0.153 Uiso 1 1 d R U . A 2
H2B H 0.946079 0.755767 0.772671 0.153 Uiso 1 1 d R U . A 2
O27 O 0.5642(4) 0.4425(3) 0.3144(5) 0.075(2) Uani 1 1 d . U . . .
C42 C 0.5895(3) 0.4297(3) 0.5932(4) 0.0351(18) Uani 1 1 d . . . . .
H42 H 0.595777 0.433915 0.645201 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7473(3) 0.3208(3) 0.5966(4) 0.0317(17) Uani 1 1 d . . . . .
C35 C 0.6699(3) 0.3265(4) 1.0977(5) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.671082 0.325582 1.151110 0.049 Uiso 1 1 calc R U . . .
O36 O 0.6998(4) 0.6291(4) 0.9394(5) 0.031(2) Uani 0.5 1 d . . P . .
H36A H 0.710658 0.657785 0.955126 0.046 Uiso 0.5 1 d R U P . .
H36B H 0.714728 0.609935 0.973276 0.046 Uiso 0.5 1 d R U P . .
C21 C 0.8501(4) 0.3052(4) 0.3742(6) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.8932(4) 0.6686(4) 0.6102(5) 0.048(3) Uani 1 1 d . . . . .
O22 O 0.6003(4) 0.3819(5) 1.1662(6) 0.040(3) Uani 0.593(19) 1 d D U P C 1
C49 C 0.500000 0.4199(5) -0.0968(8) 0.052(2) Uani 1 2 d S TU P B .
H49 H 0.500000 0.450716 -0.078552 0.063 Uiso 1 2 calc R U P . .
C36 C 0.6304(3) 0.3401(3) 1.0618(5) 0.0360(18) Uani 1 1 d . . . . .
C39 C 0.5900(3) 0.3572(4) 1.1047(5) 0.047(3) Uani 1 1 d D . . . .
O37 O 0.7801(5) 0.5939(5) 0.8423(8) 0.050(3) Uani 0.5 1 d . U P . .
O34 O 0.6499(4) 0.6384(6) 0.7957(6) 0.049(4) Uani 0.5 1 d . . P . .
H34A H 0.636042 0.657357 0.824005 0.073 Uiso 0.5 1 d DR U P . .
H34B H 0.651872 0.652087 0.753575 0.073 Uiso 0.5 1 d DR U P . .
O33 O 0.7181(5) 0.5938(5) 0.7135(8) 0.051(3) Uani 0.5 1 d . U P . .
N5 N 0.7527(6) 0.5823(7) 0.6038(10) 0.059(3) Uani 0.5 1 d D U P . .
N3 N 0.8434(6) 0.5611(7) 0.8862(10) 0.058(3) Uani 0.5 1 d D U P . .
O35 O 0.6916(6) 0.5500(6) 0.8559(9) 0.062(3) Uani 0.5 1 d . U P . .
C25 C 0.7505(8) 0.5971(8) 0.6748(11) 0.053(3) Uani 0.5 1 d . U P . .
H25 H 0.776668 0.611261 0.695664 0.064 Uiso 0.5 1 calc R U P . .
N4 N 0.6448(8) 0.4865(8) 0.8514(12) 0.072(4) Uani 0.5 1 d D U P . .
C24 C 0.7980(7) 0.5743(8) 0.8917(13) 0.051(3) Uani 0.5 1 d . U P . .
H24 H 0.781423 0.567323 0.936065 0.061 Uiso 0.5 1 calc R U P . .
C47 C 0.5611(3) 0.5116(3) 0.5870(5) 0.041(2) Uani 1 1 d . . . . .
C50 C 0.500000 0.3692(8) -0.2039(11) 0.093(5) Uani 1 2 d S TU P B .
H50A H 0.515480 0.348846 -0.169890 0.140 Uiso 0.5 1 d R U P D -1
H50B H 0.515110 0.369156 -0.251740 0.140 Uiso 0.5 1 d R U P D -1
H50C H 0.469400 0.358886 -0.210330 0.140 Uiso 0.5 1 d R U P D -1
C51 C 0.500000 0.4507(8) -0.2224(11) 0.083(5) Uani 1 2 d S TU P B .
H51A H 0.505870 0.477956 -0.193378 0.124 Uiso 0.5 1 d R U P E -1
H51B H 0.523080 0.447046 -0.259918 0.124 Uiso 0.5 1 d R U P E -1
H51C H 0.471060 0.453316 -0.246418 0.124 Uiso 0.5 1 d R U P E -1
N1 N 0.8488(6) 0.7316(7) 0.3423(9) 0.106(3) Uani 1 1 d D U . . .
C10 C 0.8306(8) 0.7401(7) 0.4087(10) 0.100(3) Uani 1 1 d . U . . .
H10A H 0.800351 0.730489 0.417009 0.120 Uiso 1 1 calc R U . . .
C12 C 0.8072(8) 0.7273(9) 0.3000(12) 0.116(4) Uani 1 1 d . U . . .
H12A H 0.787777 0.753660 0.312300 0.173 Uiso 1 1 d R U . . .
H12B H 0.791516 0.698560 0.312990 0.173 Uiso 1 1 d R U . . .
H12C H 0.813956 0.727520 0.245970 0.173 Uiso 1 1 d R U . . .
C11 C 0.8929(7) 0.7442(8) 0.3145(13) 0.115(4) Uani 1 1 d D U . . .
H11A H 0.899621 0.776076 0.328948 0.172 Uiso 1 1 calc R U . . .
H11B H 0.893287 0.741507 0.259459 0.172 Uiso 1 1 calc R U . . .
H11C H 0.915684 0.723513 0.336060 0.172 Uiso 1 1 calc R U . . .
C27 C 0.7157(9) 0.5597(10) 0.5715(16) 0.072(5) Uani 0.5 1 d D U P . .
H27A H 0.700626 0.580481 0.535939 0.108 Uiso 0.5 1 calc R U P . .
H27B H 0.694408 0.550727 0.611154 0.108 Uiso 0.5 1 calc R U P . .
H27C H 0.726164 0.532093 0.544826 0.108 Uiso 0.5 1 calc R U P . .
C26 C 0.7924(10) 0.5883(10) 0.5591(17) 0.074(6) Uani 0.5 1 d D U P . .
H26A H 0.807676 0.558578 0.552967 0.112 Uiso 0.5 1 calc R U P . .
H26B H 0.812787 0.610122 0.584212 0.112 Uiso 0.5 1 calc R U P . .
H26C H 0.783946 0.600500 0.509598 0.112 Uiso 0.5 1 calc R U P . .
C22 C 0.8619(10) 0.5397(11) 0.9575(17) 0.081(6) Uani 0.5 1 d D U P . .
H22A H 0.836861 0.528835 0.988871 0.121 Uiso 0.5 1 calc R U P . .
H22B H 0.879487 0.562783 0.985270 0.121 Uiso 0.5 1 calc R U P . .
H22C H 0.881508 0.513579 0.944466 0.121 Uiso 0.5 1 calc R U P . .
C23 C 0.8692(9) 0.5743(10) 0.8153(16) 0.070(5) Uani 0.5 1 d D U P . .
H23A H 0.868962 0.607878 0.809341 0.106 Uiso 0.5 1 calc R U P . .
H23B H 0.854848 0.559892 0.771411 0.106 Uiso 0.5 1 calc R U P . .
H23C H 0.900542 0.563448 0.819321 0.106 Uiso 0.5 1 calc R U P . .
C28 C 0.6602(9) 0.5242(9) 0.8252(15) 0.064(4) Uani 0.5 1 d . U P . .
H28 H 0.647696 0.534627 0.778981 0.077 Uiso 0.5 1 calc R U P . .
C29 C 0.6659(12) 0.4689(11) 0.9163(19) 0.090(6) Uani 0.5 1 d D U P . .
H29A H 0.643638 0.465950 0.956775 0.134 Uiso 0.5 1 calc R U P . .
H29B H 0.690041 0.490007 0.932131 0.134 Uiso 0.5 1 calc R U P . .
H29C H 0.678911 0.438562 0.905075 0.134 Uiso 0.5 1 calc R U P . .
C30 C 0.6080(12) 0.4624(12) 0.817(2) 0.092(7) Uani 0.5 1 d D U P . .
H30B H 0.579361 0.472221 0.837096 0.139 Uiso 0.5 1 d R U P . .
H30C H 0.611351 0.429791 0.824826 0.139 Uiso 0.5 1 d R U P . .
H30D H 0.609351 0.469201 0.764496 0.139 Uiso 0.5 1 d R U P . .
O32 O 0.500000 0.3015(5) 0.2317(10) 0.099(5) Uani 1 2 d S TU P . .
H32A H 0.500000 0.282981 0.268840 0.148 Uiso 1 2 d R U P B 1
H32B H 0.482190 0.289681 0.199570 0.148 Uiso 0.5 1 d R U P B 1
C52 C 1.000000 0.3903(9) 0.4139(8) 0.087(4) Uani 1 2 d DS TU P . .
H52 H 1.000000 0.358118 0.423824 0.105 Uiso 1 2 calc R U P . .
O13 O 1.000000 0.4111(7) 0.4652(7) 0.088(4) Uani 1 2 d DS TU P . .
N2 N 1.000000 0.3997(7) 0.3427(8) 0.081(4) Uani 1 2 d DS TU P . .
C53 C 1.0095(10) 0.3612(10) 0.2930(15) 0.096(7) Uani 0.5 1 d D U P . .
H53A H 0.986251 0.337609 0.300613 0.144 Uiso 0.5 1 d R U P . .
H53B H 1.038981 0.348989 0.308303 0.144 Uiso 0.5 1 d R U P . .
H53C H 1.010491 0.369909 0.239703 0.144 Uiso 0.5 1 d R U P . .
C54 C 1.000000 0.4431(8) 0.3034(12) 0.094(5) Uani 1 2 d DS TU P . .
H54A H 0.969609 0.449344 0.283993 0.141 Uiso 0.5 1 calc R U P F -1
H54B H 1.021455 0.441674 0.261456 0.141 Uiso 0.5 1 calc R U P F -1
H54C H 1.008936 0.467758 0.338106 0.141 Uiso 0.5 1 calc R U P F -1
O22A O 0.5915(6) 0.3542(8) 1.1767(7) 0.038(3) Uani 0.407(19) 1 d D U P C 2
O39 O 1.000000 0.7559(6) 0.8231(12) 0.105(6) Uani 1 2 d S T P . .
H39A H 0.970660 0.760443 0.839215 0.158 Uiso 0.5 1 d R U P . .
H39B H 1.008910 0.779383 0.796455 0.158 Uiso 0.5 1 d R U P . .
H39C H 1.024810 0.744183 0.841215 0.158 Uiso 0.5 1 d R U P . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O30 Zn7 O23 89.4(2) . 1_554 ?
O30 Zn7 O23 89.4(2) . 4_654 ?
O30 Zn7 O28 92.5(2) . 2_664 ?
O30 Zn7 O28 92.5(2) . 3_564 ?
O31 Zn7 O30 176.4(4) . . ?
O31 Zn7 O23 88.2(3) . 4_654 ?
O31 Zn7 O23 88.2(3) . 1_554 ?
O31 Zn7 O28 90.2(3) . 3_564 ?
O31 Zn7 O28 90.2(3) . 2_664 ?
O23 Zn7 O23 95.9(4) 4_654 1_554 ?
O23 Zn7 O28 174.4(3) 1_554 2_664 ?
O23 Zn7 O28 89.5(3) 4_654 2_664 ?
O23 Zn7 O28 89.5(3) 1_554 3_564 ?
O23 Zn7 O28 174.4(3) 4_654 3_564 ?
O28 Zn7 O28 85.1(5) 3_564 2_664 ?
O3 Zn1 O17 91.8(2) . 8_655 ?
O5 Zn1 O17 175.2(2) . 8_655 ?
O5 Zn1 O3 92.8(2) . . ?
O25 Zn1 O17 87.5(3) 8_655 8_655 ?
O25 Zn1 O3 90.6(3) 8_655 . ?
O25 Zn1 O5 93.6(3) 8_655 . ?
O20 Zn1 O17 84.9(3) 3_564 8_655 ?
O20 Zn1 O3 93.6(2) 3_564 . ?
O20 Zn1 O5 93.8(3) 3_564 . ?
O20 Zn1 O25 171.4(3) 3_564 8_655 ?
O1 Zn1 O17 88.8(4) . 8_655 ?
O1 Zn1 O3 175.5(5) . . ?
O1 Zn1 O5 86.7(4) . . ?
O1 Zn1 O25 85.0(5) . 8_655 ?
O1 Zn1 O20 90.9(5) . 3_564 ?
O12 Zn4 O10 88.8(2) 4_755 . ?
O12 Zn4 O10 88.8(2) . . ?
O12 Zn4 O12 97.7(4) 4_755 . ?
O12 Zn4 O9 172.7(3) 4_755 . ?
O12 Zn4 O9 89.3(3) . . ?
O12 Zn4 O9 172.7(3) . 4_755 ?
O12 Zn4 O9 89.3(3) 4_755 4_755 ?
O12 Zn4 O13 91.0(4) 4_755 . ?
O12 Zn4 O13 91.0(4) . . ?
O9 Zn4 O10 93.5(2) . . ?
O9 Zn4 O10 93.5(2) 4_755 . ?
O9 Zn4 O9 83.6(4) 4_755 . ?
O13 Zn4 O10 179.7(6) . . ?
O13 Zn4 O9 86.8(4) . 4_755 ?
O13 Zn4 O9 86.8(4) . . ?
O3 Zn5 O16 102.8(3) 8_645 . ?
O19 Zn5 O3 115.1(3) . 8_645 ?
O19 Zn5 O16 101.6(3) . . ?
O24 Zn5 O3 110.0(3) . 8_645 ?
O24 Zn5 O19 119.8(3) . . ?
O24 Zn5 O16 105.2(3) . . ?
O10 Zn3 O8 105.0(3) . . ?
O7 Zn3 O10 111.1(3) 3_565 . ?
O7 Zn3 O8 107.0(3) 3_565 . ?
O7 Zn3 O11 121.2(3) 3_565 . ?
O11 Zn3 O10 105.4(3) . . ?
O11 Zn3 O8 106.0(3) . . ?
O3 Zn2 O14 143.5(3) . 3_565 ?
O3 Zn2 O4 105.6(3) . . ?
O3 Zn2 O15 88.2(3) . 3_565 ?
O3 Zn2 O2 101.0(4) . . ?
O3 Zn2 C21 115.4(3) . 3_565 ?
O14 Zn2 O15 56.7(3) 3_565 3_565 ?
O14 Zn2 C21 28.9(4) 3_565 3_565 ?
O4 Zn2 O14 98.3(4) . 3_565 ?
O4 Zn2 O15 114.0(4) . 3_565 ?
O4 Zn2 O2 108.8(5) . . ?
O4 Zn2 C21 109.0(4) . 3_565 ?
O15 Zn2 C21 27.9(3) 3_565 3_565 ?
O2 Zn2 O14 96.7(4) . 3_565 ?
O2 Zn2 O15 131.9(5) . 3_565 ?
O2 Zn2 C21 116.3(5) . 3_565 ?
O38 Zn8 O37 87.6(6) . . ?
O38 Zn8 O34 86.7(5) . . ?
O38 Zn8 O33 93.3(5) . . ?
O36 Zn8 O38 92.5(4) . . ?
O36 Zn8 O37 97.4(5) . . ?
O36 Zn8 O34 91.2(5) . . ?
O36 Zn8 O33 171.9(5) . . ?
O37 Zn8 O34 169.9(6) . . ?
O37 Zn8 O33 88.4(6) . . ?
O34 Zn8 O33 83.6(5) . . ?
O35 Zn8 O38 176.3(5) . . ?
O35 Zn8 O36 84.4(6) . . ?
O35 Zn8 O37 90.8(7) . . ?
O35 Zn8 O34 95.3(7) . . ?
O35 Zn8 O33 90.0(6) . . ?
O30 Zn6 O29 99.9(4) . 3_564 ?
O30 Zn6 O27 114.3(4) . . ?
O30 Zn6 O22 107.6(4) . 1_554 ?
O29 Zn6 O22 110.0(5) 3_564 1_554 ?
O27 Zn6 O29 105.2(4) . 3_564 ?
O27 Zn6 O22 118.2(4) . 1_554 ?
Zn6A Zn6A O32 61.0(2) 4_655 . ?
O30 Zn6A Zn6A 57.86(13) . 4_655 ?
O30 Zn6A O32 107.6(4) . . ?
O30 Zn6A O22A 106.3(5) . 1_554 ?
O26 Zn6A Zn6A 110.3(3) . 4_655 ?
O26 Zn6A O30 129.5(3) . . ?
O26 Zn6A O32 104.9(5) . . ?
O26 Zn6A O22A 103.1(5) . 1_554 ?
O22A Zn6A O32 102.4(7) 1_554 . ?
Zn4 O10 H10 103.8 . . ?
Zn3 O10 Zn4 103.5(2) 4_755 . ?
Zn3 O10 Zn4 103.5(2) . . ?
Zn3 O10 Zn3 135.0(4) 4_755 . ?
Zn3 O10 H10 103.8 . . ?
Zn3 O10 H10 103.8 4_755 . ?
Zn7 O30 H30 98.9 . . ?
Zn7 O30 H30A 117.1 . . ?
Zn6 O30 Zn7 108.3(2) . . ?
Zn6 O30 Zn7 108.3(2) 4_655 . ?
Zn6 O30 Zn6 135.9(4) 4_655 . ?
Zn6 O30 Zn6A 120.6(3) . 4_655 ?
Zn6 O30 Zn6A 61.47(15) 4_655 4_655 ?
Zn6 O30 H30 98.9 . . ?
Zn6 O30 H30 98.9 4_655 . ?
Zn6A O30 Zn7 115.4(3) . . ?
Zn6A O30 Zn7 115.4(3) 4_655 . ?
Zn6A O30 Zn6A 64.3(3) 4_655 . ?
Zn6A O30 H30A 117.1 4_655 . ?
Zn6A O30 H30A 117.1 . . ?
O3 Zn2A O21 82.2(4) . 3_564 ?
O3 Zn2A O4 94.7(4) . . ?
O3 Zn2A O15 93.6(4) . 3_565 ?
O21 Zn2A O4 138.6(4) 3_564 . ?
O15 Zn2A O21 114.7(4) 3_565 3_564 ?
O15 Zn2A O4 106.7(4) 3_565 . ?
C49 O31 Zn7 122.3(9) . . ?
C20 O17 Zn1 134.1(6) . 8_645 ?
Zn1 O3 H3A 104.3 . . ?
Zn1 O3 H3B 97.9 . . ?
Zn5 O3 Zn1 105.2(2) 8_655 . ?
Zn5 O3 H3A 104.3 8_655 . ?
Zn5 O3 H3B 97.9 8_655 . ?
Zn2 O3 Zn1 115.5(3) . . ?
Zn2 O3 Zn5 121.3(3) . 8_655 ?
Zn2 O3 H3A 104.3 . . ?
Zn2A O3 Zn1 107.0(3) . . ?
Zn2A O3 H3B 97.9 . . ?
C1 O5 Zn1 135.6(7) . . ?
C9 O7 Zn3 110.3(5) . 3_564 ?
C8 O8 Zn3 115.2(6) . . ?
C40 O25 Zn1 131.2(5) . 8_645 ?
C13 O12 Zn4 127.6(6) . . ?
C38 O20 Zn1 126.9(6) . 3_565 ?
C8 O9 Zn4 137.1(6) . . ?
C31 O19 Zn5 107.6(5) . . ?
C40 O24 Zn5 123.9(6) . . ?
C13 O11 Zn3 125.4(6) . . ?
C20 O16 Zn5 117.1(5) . . ?
C39 O23 Zn7 132.5(7) . 1_556 ?
C48 O26 Zn6A 114.2(7) . . ?
C47 O28 Zn7 132.4(6) . 2_665 ?
C21 O14 Zn2 98.0(7) . 3_564 ?
C10 O1 Zn1 129.4(14) . . ?
C32 C37 H37 119.6 . . ?
C32 C37 C36 120.9(7) . . ?
C36 C37 H37 119.6 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.7(7) . . ?
C2 C3 H3 120.2 . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C18 120.5(7) . . ?
C46 C41 C40 119.8(8) . . ?
C42 C41 C46 120.2(8) . . ?
C42 C41 C40 120.0(7) . . ?
O7 C9 C4 115.8(8) . . ?
O6 C9 O7 123.3(7) . . ?
O6 C9 C4 120.8(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(8) . . ?
C46 C45 C44 119.6(7) . . ?
C46 C45 C48 120.2(8) . . ?
C44 C45 C48 120.1(8) . . ?
O12 C13 C14 116.3(8) . . ?
O11 C13 O12 127.3(8) . . ?
O11 C13 C14 116.4(8) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(8) . . ?
C45 C46 H46 119.9 . . ?
C19 C18 C20 120.0(7) . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 C20 120.7(7) . . ?
C38 O21 Zn2A 109.2(7) . 3_565 ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.7(8) . . ?
C16 C17 H17 119.6 . . ?
O19 C31 C32 117.2(8) . . ?
O18 C31 O19 123.8(8) . . ?
O18 C31 C32 119.0(8) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(8) . . ?
C43 C44 H44 119.9 . . ?
C19 C14 C15 119.9(7) . . ?
C19 C14 C13 121.0(7) . . ?
C15 C14 C13 119.1(7) . . ?
C37 C32 C33 120.1(7) . . ?
C37 C32 C31 119.2(7) . . ?
C33 C32 C31 120.7(7) . . ?
C47 O29 Zn6 120.5(7) . 3_565 ?
C3 C4 C9 119.1(7) . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 C9 121.6(7) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C49 N01J C50 120.3(15) . . ?
C49 N01J C51 123.1(15) . . ?
C51 N01J C50 116.6(15) . . ?
C15 C16 C17 120.0(7) . . ?
C15 C16 C21 119.6(9) . . ?
C17 C16 C21 120.5(9) . . ?
O25 C40 C41 116.3(8) . . ?
O24 C40 O25 126.0(8) . . ?
O24 C40 C41 117.6(8) . . ?
C5 C6 C8 119.1(7) . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 C8 121.4(7) . . ?
Zn8 O38 H38A 110.7 . . ?
Zn8 O38 H38B 120.7 . . ?
H38A O38 H38B 100.3 . . ?
O26 C48 C45 119.6(9) . . ?
O26 C48 O27 118.2(10) . . ?
O27 C48 C45 119.8(10) . . ?
C44 C43 C42 119.1(8) . . ?
C44 C43 C47 119.4(8) . . ?
C42 C43 C47 121.3(7) . . ?
C1 O4 Zn2 119.8(7) . . ?
C1 O4 Zn2A 112.3(8) . . ?
C21 O15 Zn2 86.3(7) . 3_564 ?
C21 O15 Zn2A 121.7(9) . 3_564 ?
C33 C34 C38 121.4(7) . . ?
C33 C34 C35 119.1(7) . . ?
C35 C34 C38 119.5(7) . . ?
C3 C2 C1 118.1(7) . . ?
C7 C2 C3 119.5(7) . . ?
C7 C2 C1 122.4(7) . . ?
O8 C8 C6 116.9(8) . . ?
O9 C8 O8 125.6(8) . . ?
O9 C8 C6 117.5(7) . . ?
C6 C7 C2 120.8(7) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O20 C38 C34 115.2(7) . . ?
O21 C38 O20 125.8(8) . . ?
O21 C38 C34 118.8(8) . . ?
H2A O2 H2B 109.4 . . ?
C48 O27 Zn6 116.5(8) . . ?
C41 C42 C43 120.4(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
O17 C20 O16 124.2(8) . . ?
O17 C20 C18 118.6(7) . . ?
O16 C20 C18 117.1(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(7) . . ?
C36 C35 H35 119.9 . . ?
Zn8 O36 H36A 114.2 . . ?
Zn8 O36 H36B 113.7 . . ?
H36A O36 H36B 100.1 . . ?
O14 C21 Zn2 53.2(5) . 3_564 ?
O14 C21 C16 119.8(10) . . ?
C16 C21 Zn2 172.4(8) . 3_564 ?
O15 C21 Zn2 65.8(6) . 3_564 ?
O15 C21 O14 119.0(10) . . ?
O15 C21 C16 121.2(10) . . ?
O5 C1 O4 124.8(9) . . ?
O5 C1 C2 119.2(7) . . ?
O4 C1 C2 116.0(8) . . ?
C39 O22 Zn6 122.6(8) . 1_556 ?
O31 C49 N01J 126.2(14) . . ?
O31 C49 H49 116.9 . . ?
N01J C49 H49 116.9 . . ?
C37 C36 C35 119.3(7) . . ?
C37 C36 C39 118.7(7) . . ?
C35 C36 C39 122.0(7) . . ?
O23 C39 O22 125.9(9) . . ?
O23 C39 C36 118.5(8) . . ?
O23 C39 O22A 117.4(11) . . ?
O22 C39 C36 114.2(9) . . ?
O22A C39 C36 117.2(10) . . ?
C24 O37 Zn8 131.0(15) . . ?
Zn8 O34 H34A 119.2 . . ?
Zn8 O34 H34B 109.9 . . ?
H34A O34 H34B 104.5 . . ?
C25 O33 Zn8 126.0(14) . . ?
C25 N5 C27 120(2) . . ?
C25 N5 C26 122(2) . . ?
C27 N5 C26 118(2) . . ?
C24 N3 C22 113.7(19) . . ?
C24 N3 C23 118.1(18) . . ?
C22 N3 C23 128(2) . . ?
C28 O35 Zn8 130.3(18) . . ?
O33 C25 N5 124(2) . . ?
O33 C25 H25 117.9 . . ?
N5 C25 H25 117.9 . . ?
C28 N4 C29 117(2) . . ?
C28 N4 C30 123(3) . . ?
C29 N4 C30 121(3) . . ?
O37 C24 N3 121(2) . . ?
O37 C24 H24 119.5 . . ?
N3 C24 H24 119.5 . . ?
O28 C47 O29 124.4(9) . . ?
O28 C47 C43 119.1(8) . . ?
O29 C47 C43 116.5(8) . . ?
N01J C50 H50A 108.4 . . ?
N01J C50 H50B 110.6 . . ?
N01J C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.4 . . ?
N01J C51 H51A 106.5 . . ?
N01J C51 H51B 111.4 . . ?
N01J C51 H51C 110.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 N1 C12 97.7(17) . . ?
C10 N1 C11 129(2) . . ?
C12 N1 C11 127.8(17) . . ?
O1 C10 N1 124(2) . . ?
O1 C10 H10A 117.9 . . ?
N1 C10 H10A 117.9 . . ?
N1 C12 H12A 108.4 . . ?
N1 C12 H12B 110.6 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O35 C28 H28 116.8 . . ?
N4 C28 O35 126(3) . . ?
N4 C28 H28 116.8 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30B 111.9 . . ?
N4 C30 H30C 110.1 . . ?
N4 C30 H30D 106.4 . . ?
H30B C30 H30C 109.4 . . ?
H30B C30 H30D 109.5 . . ?
H30C C30 H30D 109.4 . . ?
H32A O32 H32B 105.4 . 4_655 ?
H32A O32 H32B 105.4 . . ?
H32B O32 H32B 76.6 . 4_655 ?
O13 C52 H52 112.8 . . ?
O13 C52 N2 134(3) . . ?
N2 C52 H52 112.8 . . ?
C52 O13 Zn4 148.9(19) . . ?
C52 N2 C53 116(2) . 4_755 ?
C52 N2 C53 116(2) . . ?
C52 N2 C54 131(2) . . ?
C53 N2 C53 22(2) 4_755 . ?
C54 N2 C53 112.1(19) . 4_755 ?
C54 N2 C53 112.1(19) . . ?
N2 C53 H53A 131.4(15) . 4_755 ?
N2 C53 H53A 108.5 . . ?
N2 C53 H53B 106.4 . . ?
N2 C53 H53C 113.4 . . ?
H53A C53 H53A 54.8 . 4_755 ?
H53A C53 H53B 109.4 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53A 55.9 . 4_755 ?
H53B C53 H53C 109.5 . . ?
H53C C53 H53A 115.2 . 4_755 ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C39 O22A Zn6A 119.8(11) . 1_556 ?
H39A O39 H39B 76.8 . 4_755 ?
H39A O39 H39B 109.9 . . ?
H39A O39 H39C 137.2 . . ?
H39A O39 H39C 31.6 . 4_755 ?
H39B O39 H39B 35.3 . 4_755 ?
H39B O39 H39C 104.5 4_755 4_755 ?
H39B O39 H39C 104.5 . . ?
H39B O39 H39C 139.6 . 4_755 ?
H39C O39 H39B 139.6 . 4_755 ?
H39C O39 H39C 115.0 . 4_755 ?
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
Zn7 O30 2.089(7) . ?
Zn7 O31 2.058(9) . ?
Zn7 O23 2.105(6) 4_654 ?
Zn7 O23 2.105(6) 1_554 ?
Zn7 O28 2.118(7) 3_564 ?
Zn7 O28 2.118(6) 2_664 ?
Zn1 O17 2.171(6) 8_655 ?
Zn1 O3 2.098(5) . ?
Zn1 O5 2.087(6) . ?
Zn1 O25 2.074(6) 8_655 ?
Zn1 O20 2.073(6) 3_564 ?
Zn1 O1 2.048(11) . ?
Zn4 O10 2.136(7) . ?
Zn4 O12 2.064(6) . ?
Zn4 O12 2.064(6) 4_755 ?
Zn4 O9 2.111(6) 4_755 ?
Zn4 O9 2.111(6) . ?
Zn4 O13 2.072(12) . ?
Zn5 O3 1.959(6) 8_645 ?
Zn5 O19 1.952(6) . ?
Zn5 O24 1.945(6) . ?
Zn5 O16 1.991(6) . ?
Zn3 O10 1.984(3) . ?
Zn3 O7 1.947(6) 3_565 ?
Zn3 O8 1.988(6) . ?
Zn3 O11 1.966(6) . ?
Zn2 O3 1.946(6) . ?
Zn2 O14 2.046(8) 3_565 ?
Zn2 O4 1.972(9) . ?
Zn2 O15 2.315(9) 3_565 ?
Zn2 O2 1.989(11) . ?
Zn2 C21 2.532(9) 3_565 ?
Zn8 O38 2.062(12) . ?
Zn8 O36 2.059(10) . ?
Zn8 O37 2.078(13) . ?
Zn8 O34 2.082(12) . ?
Zn8 O33 2.127(13) . ?
Zn8 O35 2.023(17) . ?
Zn6 O30 1.868(3) . ?
Zn6 O29 1.919(8) 3_564 ?
Zn6 O27 1.908(9) . ?
Zn6 O22 1.981(11) 1_554 ?
Zn6A Zn6A 2.101(4) 4_655 ?
Zn6A O30 1.975(7) . ?
Zn6A O26 1.862(8) . ?
Zn6A O32 2.167(14) . ?
Zn6A O22A 2.010(15) 1_554 ?
O10 H10 1.0000 . ?
O30 H30 1.0000 . ?
O30 H30A 1.0000 . ?
Zn2A O3 1.909(7) . ?
Zn2A O21 2.251(10) 3_564 ?
Zn2A O4 2.319(11) . ?
Zn2A O15 2.167(11) 3_565 ?
O31 C49 1.199(17) . ?
O17 C20 1.255(10) . ?
O3 H3A 1.0000 . ?
O3 H3B 1.0000 . ?
O5 C1 1.230(11) . ?
O7 C9 1.270(11) . ?
O8 C8 1.248(10) . ?
O25 C40 1.276(11) . ?
O12 C13 1.265(11) . ?
O20 C38 1.274(10) . ?
O9 C8 1.227(11) . ?
O19 C31 1.272(11) . ?
O24 C40 1.261(11) . ?
O11 C13 1.263(11) . ?
O16 C20 1.259(9) . ?
O23 C39 1.224(11) . ?
O6 C9 1.228(12) . ?
O26 C48 1.204(13) . ?
O28 C47 1.233(11) . ?
O14 C21 1.234(14) . ?
O1 C10 1.14(2) . ?
C37 H37 0.9500 . ?
C37 C32 1.376(11) . ?
C37 C36 1.384(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.379(11) . ?
C33 C34 1.394(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(11) . ?
C3 C2 1.412(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(11) . ?
C19 C14 1.389(11) . ?
C41 C46 1.381(11) . ?
C41 C40 1.508(11) . ?
C41 C42 1.386(12) . ?
C9 C4 1.492(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.404(11) . ?
C15 C16 1.381(13) . ?
O18 C31 1.213(12) . ?
C45 C46 1.378(12) . ?
C45 C44 1.407(12) . ?
C45 C48 1.493(12) . ?
C13 C14 1.505(11) . ?
C46 H46 0.9500 . ?
C18 C17 1.389(12) . ?
C18 C20 1.488(11) . ?
O21 C38 1.233(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(12) . ?
C31 C32 1.512(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.389(11) . ?
O29 C47 1.279(11) . ?
C4 C5 1.386(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(11) . ?
N01J C49 1.351(18) . ?
N01J C50 1.42(3) . ?
N01J C51 1.38(2) . ?
C16 C21 1.491(12) . ?
C6 C8 1.515(11) . ?
C6 C7 1.369(12) . ?
O38 H38A 0.9239 . ?
O38 H38B 0.9227 . ?
C48 O27 1.290(15) . ?
C43 C42 1.391(12) . ?
C43 C47 1.499(12) . ?
O4 C1 1.299(12) . ?
O15 C21 1.186(14) . ?
C34 C38 1.527(11) . ?
C34 C35 1.404(11) . ?
C2 C7 1.390(12) . ?
C2 C1 1.501(12) . ?
C7 H7 0.9500 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8502 . ?
C42 H42 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.387(11) . ?
O36 H36A 0.9329 . ?
O36 H36B 0.9309 . ?
O22 C39 1.341(14) . ?
C49 H49 0.9500 . ?
C36 C39 1.501(11) . ?
C39 O22A 1.282(15) . ?
O37 C24 1.17(3) . ?
O34 H34A 0.8504 . ?
O34 H34B 0.8498 . ?
O33 C25 1.18(3) . ?
N5 C25 1.33(3) . ?
N5 C27 1.40(3) . ?
N5 C26 1.43(2) . ?
N3 C24 1.40(3) . ?
N3 C22 1.51(3) . ?
N3 C23 1.52(3) . ?
O35 C28 1.31(3) . ?
C25 H25 0.9500 . ?
N4 C28 1.27(3) . ?
N4 C29 1.41(3) . ?
N4 C30 1.43(3) . ?
C24 H24 0.9500 . ?
C50 H50A 0.9603 . ?
C50 H50B 0.9601 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9596 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9597 . ?
N1 C10 1.32(2) . ?
N1 C12 1.45(3) . ?
N1 C11 1.44(2) . ?
C10 H10A 0.9500 . ?
C12 H12A 0.9799 . ?
C12 H12B 0.9799 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30B 0.9597 . ?
C30 H30C 0.9598 . ?
C30 H30D 0.9599 . ?
O32 H32A 0.8501 . ?
O32 H32B 0.8494 . ?
O32 H32B 0.8495 4_655 ?
C52 H52 0.9500 . ?
C52 O13 1.092(19) . ?
C52 N2 1.293(18) . ?
N2 C53 1.449(19) . ?
N2 C53 1.449(19) 4_755 ?
N2 C54 1.437(18) . ?
C53 H53A 0.709(11) 4_755 ?
C53 H53A 0.9797 . ?
C53 H53B 0.9802 . ?
C53 H53C 0.9798 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O39 H39A 0.9235 . ?
O39 H39B 0.8699 . ?
O39 H39B 0.8699 4_755 ?
O39 H39C 0.8701 4_755 ?
O39 H39C 0.8701 . ?
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
Zn7 O31 C49 N01J 180.000(2) . . . . ?
Zn7 O23 C39 O22 32.9(17) 1_556 . . . ?
Zn7 O23 C39 C36 -132.6(8) 1_556 . . . ?
Zn7 O23 C39 O22A 77.3(17) 1_556 . . . ?
Zn7 O28 C47 O29 -36.6(18) 2_665 . . . ?
Zn7 O28 C47 C43 142.5(8) 2_665 . . . ?
Zn1 O17 C20 O16 -46.3(15) 8_645 . . . ?
Zn1 O17 C20 C18 133.7(7) 8_645 . . . ?
Zn1 O5 C1 O4 -41.7(19) . . . . ?
Zn1 O5 C1 C2 136.3(8) . . . . ?
Zn1 O25 C40 O24 -36.5(14) 8_645 . . . ?
Zn1 O25 C40 C41 139.8(7) 8_645 . . . ?
Zn1 O20 C38 O21 25.3(17) 3_565 . . . ?
Zn1 O20 C38 C34 -149.8(7) 3_565 . . . ?
Zn1 O1 C10 N1 -155.9(16) . . . . ?
Zn4 O12 C13 O11 -38.6(13) . . . . ?
Zn4 O12 C13 C14 140.0(6) . . . . ?
Zn4 O9 C8 O8 -40.4(16) . . . . ?
Zn4 O9 C8 C6 139.3(8) . . . . ?
Zn5 O19 C31 O18 -6.4(13) . . . . ?
Zn5 O19 C31 C32 171.8(7) . . . . ?
Zn5 O24 C40 O25 9.5(13) . . . . ?
Zn5 O24 C40 C41 -166.7(6) . . . . ?
Zn5 O16 C20 O17 2.2(13) . . . . ?
Zn5 O16 C20 C18 -177.7(6) . . . . ?
Zn3 O7 C9 O6 0.2(13) 3_564 . . . ?
Zn3 O7 C9 C4 -178.5(7) 3_564 . . . ?
Zn3 O8 C8 O9 -6.9(13) . . . . ?
Zn3 O8 C8 C6 173.4(6) . . . . ?
Zn3 O11 C13 O12 10.1(14) . . . . ?
Zn3 O11 C13 C14 -168.5(6) . . . . ?
Zn2 O14 C21 C16 176.4(9) 3_564 . . . ?
Zn2 O14 C21 O15 -2.3(14) 3_564 . . . ?
Zn2 O4 C1 O5 -11.4(18) . . . . ?
Zn2 O4 C1 C2 170.6(8) . . . . ?
Zn2 O15 C21 O14 2.0(13) 3_564 . . . ?
Zn2 O15 C21 C16 -176.6(11) 3_564 . . . ?
Zn8 O37 C24 N3 175.0(15) . . . . ?
Zn8 O33 C25 N5 177.3(17) . . . . ?
Zn8 O35 C28 N4 -171(2) . . . . ?
Zn6 O29 C47 O28 -7.6(17) 3_565 . . . ?
Zn6 O29 C47 C43 173.3(7) 3_565 . . . ?
Zn6 O22 C39 O23 -10.7(19) 1_556 . . . ?
Zn6 O22 C39 C36 155.2(9) 1_556 . . . ?
Zn6A Zn6A O26 C48 -83.4(9) 4_655 . . . ?
Zn6A O26 C48 C45 169.9(8) . . . . ?
Zn6A O26 C48 O27 -27.3(15) . . . . ?
O30 Zn6A O26 C48 -18.9(11) . . . . ?
Zn2A O21 C38 O20 36.8(15) 3_565 . . . ?
Zn2A O21 C38 C34 -148.2(8) 3_565 . . . ?
Zn2A O4 C1 O5 47.5(16) . . . . ?
Zn2A O4 C1 C2 -130.5(9) . . . . ?
Zn2A O15 C21 O14 -36.7(17) 3_564 . . . ?
Zn2A O15 C21 C16 144.7(9) 3_564 . . . ?
O7 C9 C4 C3 -159.0(9) . . . . ?
O7 C9 C4 C5 19.0(14) . . . . ?
O12 C13 C14 C19 163.6(8) . . . . ?
O12 C13 C14 C15 -16.9(12) . . . . ?
O19 C31 C32 C37 156.3(9) . . . . ?
O19 C31 C32 C33 -24.1(14) . . . . ?
O11 C13 C14 C19 -17.7(12) . . . . ?
O11 C13 C14 C15 161.8(8) . . . . ?
O23 C39 O22A Zn6A -20(2) . . . 1_556 ?
O6 C9 C4 C3 22.2(15) . . . . ?
O6 C9 C4 C5 -159.8(9) . . . . ?
O26 C48 O27 Zn6 9.7(16) . . . . ?
C37 C36 C39 O23 22.6(16) . . . . ?
C37 C36 C39 O22 -144.5(11) . . . . ?
C37 C36 C39 O22A 172.8(14) . . . . ?
C33 C34 C38 O20 10.3(15) . . . . ?
C33 C34 C38 O21 -165.2(11) . . . . ?
C33 C34 C35 C36 -2.2(15) . . . . ?
C3 C4 C5 C6 1.7(14) . . . . ?
C3 C2 C7 C6 -0.7(14) . . . . ?
C3 C2 C1 O5 -0.6(16) . . . . ?
C3 C2 C1 O4 177.5(10) . . . . ?
C19 C18 C17 C16 1.8(14) . . . . ?
C19 C18 C20 O17 171.9(9) . . . . ?
C19 C18 C20 O16 -8.1(13) . . . . ?
C9 C4 C5 C6 -176.3(9) . . . . ?
C15 C16 C21 O14 5.3(17) . . . . ?
C15 C16 C21 O15 -176.1(12) . . . . ?
O18 C31 C32 C37 -25.4(15) . . . . ?
O18 C31 C32 C33 154.2(10) . . . . ?
C45 C44 C43 C42 -0.4(14) . . . . ?
C45 C44 C43 C47 -176.0(9) . . . . ?
C45 C48 O27 Zn6 172.4(8) . . . . ?
C46 C41 C40 O25 -18.6(12) . . . . ?
C46 C41 C40 O24 158.0(9) . . . . ?
C46 C41 C42 C43 -3.6(14) . . . . ?
C46 C45 C44 C43 -0.1(14) . . . . ?
C46 C45 C48 O26 16.5(17) . . . . ?
C46 C45 C48 O27 -146.1(11) . . . . ?
C18 C19 C14 C15 1.5(13) . . . . ?
C18 C19 C14 C13 -179.0(8) . . . . ?
C18 C17 C16 C15 0.6(15) . . . . ?
C18 C17 C16 C21 -178.7(9) . . . . ?
C17 C18 C20 O17 -6.3(13) . . . . ?
C17 C18 C20 O16 173.7(9) . . . . ?
C17 C16 C21 O14 -175.5(11) . . . . ?
C17 C16 C21 O15 3.2(18) . . . . ?
C44 C45 C46 C41 -1.2(13) . . . . ?
C44 C45 C48 O26 -166.2(10) . . . . ?
C44 C45 C48 O27 31.2(16) . . . . ?
C44 C43 C42 C41 2.3(14) . . . . ?
C44 C43 C47 O28 -9.3(15) . . . . ?
C44 C43 C47 O29 169.8(10) . . . . ?
C14 C19 C18 C17 -2.9(13) . . . . ?
C14 C19 C18 C20 178.9(8) . . . . ?
C14 C15 C16 C17 -2.0(14) . . . . ?
C14 C15 C16 C21 177.3(9) . . . . ?
C32 C37 C36 C35 -5.0(15) . . . . ?
C32 C37 C36 C39 174.9(9) . . . . ?
C32 C33 C34 C38 176.0(9) . . . . ?
C32 C33 C34 C35 -0.2(14) . . . . ?
O29 Zn6 O30 Zn7 63.8(4) 3_564 . . . ?
O29 Zn6 O30 Zn6 -81.0(6) 3_564 . . 4_655 ?
C4 C3 C2 C7 1.9(14) . . . . ?
C4 C3 C2 C1 -177.6(9) . . . . ?
C4 C5 C6 C8 179.6(8) . . . . ?
C4 C5 C6 C7 -0.5(14) . . . . ?
C5 C6 C8 O8 -178.9(9) . . . . ?
C5 C6 C8 O9 1.4(13) . . . . ?
C5 C6 C7 C2 0.0(14) . . . . ?
C16 C15 C14 C19 0.9(13) . . . . ?
C16 C15 C14 C13 -178.6(8) . . . . ?
C40 C41 C46 C45 -175.7(8) . . . . ?
C40 C41 C42 C43 175.1(8) . . . . ?
C48 C45 C46 C41 176.1(9) . . . . ?
C48 C45 C44 C43 -177.4(10) . . . . ?
C34 C33 C32 C37 0.0(14) . . . . ?
C34 C33 C32 C31 -179.5(9) . . . . ?
C34 C35 C36 C37 4.8(16) . . . . ?
C34 C35 C36 C39 -175.1(10) . . . . ?
C2 C3 C4 C9 175.7(9) . . . . ?
C2 C3 C4 C5 -2.4(14) . . . . ?
C8 C6 C7 C2 179.9(9) . . . . ?
C7 C6 C8 O8 1.1(14) . . . . ?
C7 C6 C8 O9 -178.6(9) . . . . ?
C7 C2 C1 O5 179.9(10) . . . . ?
C7 C2 C1 O4 -1.9(17) . . . . ?
C38 C34 C35 C36 -178.5(10) . . . . ?
O27 Zn6 O30 Zn7 175.6(4) . . . . ?
O27 Zn6 O30 Zn6 30.8(8) . . . 4_655 ?
C42 C41 C46 C45 3.0(14) . . . . ?
C42 C41 C40 O25 162.7(8) . . . . ?
C42 C41 C40 O24 -20.7(13) . . . . ?
C42 C43 C47 O28 175.2(10) . . . . ?
C42 C43 C47 O29 -5.7(15) . . . . ?
C20 C18 C17 C16 -179.9(9) . . . . ?
C35 C34 C38 O20 -173.5(10) . . . . ?
C35 C34 C38 O21 11.0(16) . . . . ?
C35 C36 C39 O23 -157.6(10) . . . . ?
C35 C36 C39 O22 35.3(16) . . . . ?
C35 C36 C39 O22A -7.4(19) . . . . ?
C1 C2 C7 C6 178.8(10) . . . . ?
O22 Zn6 O30 Zn7 -51.0(6) 1_554 . . . ?
O22 Zn6 O30 Zn6 164.2(7) 1_554 . . 4_655 ?
C36 C37 C32 C33 2.6(15) . . . . ?
C36 C37 C32 C31 -177.8(9) . . . . ?
C36 C39 O22A Zn6A -170.3(11) . . . 1_556 ?
C47 C43 C42 C41 177.8(9) . . . . ?
C50 N01J C49 O31 0.000(2) . . . . ?
C51 N01J C49 O31 180.000(2) . . . . ?
C12 N1 C10 O1 -157(2) . . . . ?
C11 N1 C10 O1 -3(4) . . . . ?
C27 N5 C25 O33 -2(4) . . . . ?
C26 N5 C25 O33 178(2) . . . . ?
C22 N3 C24 O37 175(2) . . . . ?
C23 N3 C24 O37 2(3) . . . . ?
C29 N4 C28 O35 -5(5) . . . . ?
C30 N4 C28 O35 175(3) . . . . ?
O32 Zn6A O26 C48 -147.6(9) . . . . ?
O13 C52 N2 C53 167.6(13) . . . . ?
O13 C52 N2 C53 -167.6(13) . . . 4_755 ?
O13 C52 N2 C54 0.000(10) . . . . ?
N2 C52 O13 Zn4 180.000(6) . . . . ?
O22A Zn6A O26 C48 105.6(11) 1_554 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.942(18)
2 0.058(18)
