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#$Date: 2022-05-14 00:54:14 +0300 (Sat, 14 May 2022) $
#$Revision: 275416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130092.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_7130092
loop_
_publ_author_name
'Li, Jia-Li'
'Xiong, Xiao'
'Luo, Dong'
'Wei, Yu-Bai'
'Lu, Weigang'
'Li, Dan'
_publ_section_title
;
 Formaldehyde recognition through aminal formation in a luminescent
 metal--organic framework
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02041F
_journal_year                    2022
_chemical_formula_moiety         'C48 H24 N16 O20 Zn8'
_chemical_formula_sum            'C48 H24 N16 O20 Zn8'
_chemical_formula_weight         1667.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-03 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.3895(2)
_cell_length_b                   27.4040(2)
_cell_length_c                   28.0141(2)
_cell_measurement_reflns_used    50361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.2730
_cell_measurement_theta_min      2.6930
_cell_volume                     24865.4(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73414
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        63.348
_diffrn_reflns_theta_max         63.348
_diffrn_reflns_theta_min         2.728
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72135
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_description       plate
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.622
_refine_diff_density_min         -3.170
_refine_diff_density_rms         0.264
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.568
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         19263
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.568
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3070
_refine_ls_wR_factor_ref         0.3107
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                18810
_reflns_number_total             19263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02041f2.cif
_cod_data_source_block           JNU-105
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7130092
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(5)
 0.45(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
C27 \\sim C26 \\sim C25 \\sim C24: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C37) = Uanis(N8) = Uanis(C38) = Uanis(O11) = Uanis(N7) = Uanis(C35) =
Uanis(C36) = Uanis(N5) = Uanis(C34) = Uanis(N6)
Uanis(C37) = Uanis(O12) = Uanis(N8) = Uanis(C38) = Uanis(O11) = Uanis(N7) =
Uanis(N6) = Uanis(C34) = Uanis(N5) = Uanis(C35) = Uanis(C36)
Uanis(N3) = Uanis(C32) = Uanis(O10) = Uanis(N4) = Uanis(C31) = Uanis(C30) =
Uanis(C33) = Uanis(O9) = Uanis(C29) = Uanis(N1) = Uanis(O20) = Uanis(C14)
Uanis(C17) = Uanis(C16) = Uanis(C19) = Uanis(C1) = Uanis(C9) = Uanis(C15) =
Uanis(C8)
Uanis(C43) = Uanis(O13) = Uanis(C40) = Uanis(N9) = Uanis(C39) = Uanis(N10) =
Uanis(C41) = Uanis(N12) = Uanis(C42) = Uanis(O14) = Uanis(N11) = Uanis(N13) =
Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(N16) = Uanis(N15)
Uanis(C17) = Uanis(N10) = Uanis(C39) = Uanis(N9) = Uanis(C40) = Uanis(C41) =
Uanis(N12) = Uanis(C42) = Uanis(N11) = Uanis(C43) = Uanis(O13) = Uanis(O14) =
Uanis(N13) = Uanis(C46) = Uanis(C47) = Uanis(N16) = Uanis(C48) = Uanis(N15) =
Uanis(C45) = Uanis(C44)
Uanis(C18) = Uanis(O19) = Uanis(O18) = Uanis(C10)
Uanis(O5) = Uanis(O17) = Uanis(O18) = Uanis(O19) = Uanis(O16) = Uanis(O8)
Uanis(N1) = Uanis(N14)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), N11(H11), N16(H16), C12(H12), C13(H13), C9(H9), C10(H10), C39(H39),
 C6(H6), C7(H7), C3(H3), C4(H4), C24(H24), C25(H25), C27(H27), C28(H28), N8(H8),
  C34(H34), C44(H44), C18(H18), C19(H19), C21(H21), C16(H16A), N3(H3A)
4.b Fitted hexagon refined as free rotating group:
 N12(C42,N11,C43,C40,C41), C11(C12,C13,C8,C9,C10), C6(C7,C2,C3,C4,C5), C23(C24,
 C25,C26,C27,C28), C36(C37,N8,C38,N7,C35), C17(C18,C19,C20,C21,C16), C33(C30,
 C31,N4,C32,N3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26778(5) -0.51220(6) -0.30955(5) 0.0212(4) Uani 1 1 d . . . . .
Zn2 Zn 0.27067(5) -0.52034(6) -0.19682(6) 0.0225(4) Uani 1 1 d . . . . .
Zn3 Zn 0.22430(5) -0.42735(7) -0.23186(5) 0.0222(4) Uani 1 1 d . . . . .
Zn7 Zn 0.22008(5) -0.26316(6) -0.37152(5) 0.0221(4) Uani 1 1 d . . . . .
Zn5 Zn 0.22167(5) -0.18570(6) -0.05883(5) 0.0202(4) Uani 1 1 d . . . . .
Zn4 Zn 0.22581(5) -0.43747(6) -0.11918(6) 0.0229(4) Uani 1 1 d . . . . .
Zn6 Zn 0.23809(5) -0.67351(6) -0.44597(5) 0.0235(4) Uani 1 1 d . . . . .
Zn8 Zn 0.26297(5) -0.27595(6) 0.01545(5) 0.0223(4) Uani 1 1 d . . . . .
O6 O 0.1666(3) -0.4434(3) -0.2180(3) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.3289(3) -0.5058(4) -0.2096(3) 0.039(2) Uani 1 1 d . . . . .
O19 O 0.2605(3) -0.2037(4) -0.0084(3) 0.0293(8) Uani 1 1 d . . . . .
O17 O 0.2597(3) -0.4463(4) -0.1772(3) 0.0293(8) Uani 1 1 d . . . . .
O18 O 0.2341(3) -0.5007(4) -0.2512(3) 0.0293(8) Uani 1 1 d . . . . .
O20 O 0.2606(3) -0.2468(3) -0.4247(3) 0.0267(7) Uani 1 1 d . . . . .
O5 O 0.1667(3) -0.4414(3) -0.1382(3) 0.0293(8) Uani 1 1 d . . . . .
O1 O -0.1761(3) -0.3290(3) -0.4510(3) 0.030(2) Uani 1 1 d . . . . .
O8 O 0.3265(3) -0.5126(3) -0.2916(3) 0.0293(8) Uani 1 1 d . . . . .
O2 O -0.1676(3) -0.3121(4) -0.5285(4) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.1758(3) -0.2841(3) -0.4802(3) 0.0245(18) Uani 1 1 d . . . . .
O3 O 0.1659(3) -0.2678(4) -0.4026(3) 0.034(2) Uani 1 1 d . . . . .
O12 O 0.2854(3) -0.5918(3) -0.2301(3) 0.0237(7) Uani 1 1 d . . . . .
N14 N 0.2461(4) -0.3054(4) -0.0474(3) 0.0267(7) Uani 1 1 d . . . . .
N15 N 0.2193(3) -0.2438(4) -0.1008(4) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.2308(4) -0.3294(5) -0.3432(4) 0.038(3) Uani 1 1 d . . . . .
C29 C 0.2271(4) -0.3426(5) -0.3005(5) 0.0267(7) Uani 1 1 d . . . . .
H29 H 0.219213 -0.321820 -0.275887 0.032 Uiso 1 1 calc R U . . .
N1 N 0.2361(4) -0.3911(4) -0.2942(4) 0.0267(7) Uani 1 1 d . . . . .
O16 O 0.2084(3) -0.3548(4) -0.1996(3) 0.0293(8) Uani 1 1 d . . . . .
O9 O 0.2540(3) -0.3456(3) -0.4517(3) 0.0267(7) Uani 1 1 d . . . . .
N9 N 0.2685(3) -0.6197(4) -0.0838(4) 0.0230(5) Uani 1 1 d . . . . .
N6 N 0.2496(4) -0.6436(4) -0.3833(3) 0.0237(7) Uani 1 1 d . . . . .
O14 O 0.2072(3) -0.4492(3) -0.0181(3) 0.0230(5) Uani 1 1 d . . . . .
O13 O 0.2507(3) -0.6017(3) 0.0236(3) 0.0230(5) Uani 1 1 d . . . . .
O11 O 0.3131(3) -0.7508(3) -0.2730(3) 0.0237(7) Uani 1 1 d . . . . .
O10 O 0.2893(3) -0.4982(3) -0.4068(3) 0.0267(7) Uani 1 1 d . . . . .
N12 N 0.2340(3) -0.4969(2) -0.0788(2) 0.0230(5) Uani 1 1 d G . . . .
C42 C 0.2219(2) -0.4896(2) -0.0317(2) 0.0230(5) Uani 1 1 d G . . . .
N11 N 0.2259(2) -0.5271(2) 0.00131(17) 0.0230(5) Uani 1 1 d G . . . .
H11 H 0.218473 -0.522654 0.030438 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2421(3) -0.5719(2) -0.0127(2) 0.0230(5) Uani 1 1 d G . . . .
C40 C 0.2542(3) -0.5791(2) -0.0598(2) 0.0230(5) Uani 1 1 d G . . . .
C41 C 0.2501(3) -0.5416(2) -0.09285(17) 0.0230(5) Uani 1 1 d G . . . .
O15 O 0.1882(3) -0.1979(3) -0.1585(3) 0.0185(16) Uani 1 1 d . . . . .
N13 N 0.2406(3) -0.3724(4) -0.0955(3) 0.0230(5) Uani 1 1 d . . . . .
N5 N 0.2566(4) -0.5782(4) -0.3325(3) 0.0237(7) Uani 1 1 d . . . . .
N16 N 0.2032(3) -0.2762(4) -0.1752(4) 0.0230(5) Uani 1 1 d . . . . .
H16 H 0.196319 -0.269240 -0.204046 0.028 Uiso 1 1 calc R U . . .
N10 N 0.2608(3) -0.5568(4) -0.1359(3) 0.0230(5) Uani 1 1 d . . . . .
C11 C 0.10689(18) -0.2811(4) -0.4503(3) 0.028(3) Uani 1 1 d G . . . .
C12 C 0.0918(2) -0.2950(5) -0.4947(2) 0.062(6) Uani 1 1 d G . . . .
H12 H 0.109694 -0.297574 -0.520605 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0501(3) -0.3050(5) -0.5005(2) 0.061(5) Uani 1 1 d G . . . .
H13 H 0.039974 -0.314300 -0.530245 0.074 Uiso 1 1 calc R U . . .
C8 C 0.02335(19) -0.3012(3) -0.4619(2) 0.0230(5) Uani 1 1 d G . . . .
C9 C 0.0384(2) -0.2873(3) -0.4174(2) 0.0230(5) Uani 1 1 d G . . . .
H9 H 0.020550 -0.284724 -0.391560 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0802(2) -0.2773(3) -0.4116(2) 0.0293(8) Uani 1 1 d G . . . .
H10 H 0.090269 -0.267997 -0.381919 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2737(4) -0.6012(5) -0.1300(4) 0.0230(5) Uani 1 1 d . . . . .
H39 H 0.285471 -0.619328 -0.154566 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0413(3) -0.2978(6) -0.5128(3) 0.066(6) Uani 1 1 d G . . . .
H6 H -0.025209 -0.288892 -0.538881 0.079 Uiso 1 1 calc R U . . .
C7 C -0.0838(3) -0.3024(6) -0.5177(3) 0.083(8) Uani 1 1 d G . . . .
H7 H -0.096196 -0.296522 -0.547038 0.100 Uiso 1 1 calc R U . . .
C2 C -0.1078(2) -0.3157(6) -0.4786(3) 0.044(4) Uani 1 1 d G . . . .
C3 C -0.0892(3) -0.3245(6) -0.4347(3) 0.078(7) Uani 1 1 d G . . . .
H3 H -0.105260 -0.333389 -0.408601 0.094 Uiso 1 1 calc R U . . .
C4 C -0.0467(3) -0.3199(7) -0.4298(3) 0.076(8) Uani 1 1 d G . . . .
H4 H -0.034273 -0.325759 -0.400444 0.091 Uiso 1 1 calc R U . . .
C5 C -0.0227(2) -0.3066(6) -0.4689(3) 0.065(6) Uani 1 1 d G . . . .
C23 C 0.3913(2) -0.5053(5) -0.2533(3) 0.040(3) Uani 1 1 d G . . . .
C24 C 0.4137(3) -0.5112(7) -0.2114(3) 0.095(6) Uani 1 1 d G U . . .
H24 H 0.399993 -0.516704 -0.182680 0.115 Uiso 1 1 calc R U . . .
C25 C 0.4565(3) -0.5088(8) -0.2123(3) 0.094(5) Uani 1 1 d G U . . .
H25 H 0.471531 -0.512767 -0.184237 0.113 Uiso 1 1 calc R U . . .
C26 C 0.4770(2) -0.5006(8) -0.2552(4) 0.091(5) Uani 1 1 d G U . . .
C27 C 0.4546(3) -0.4947(7) -0.2971(3) 0.085(5) Uani 1 1 d G U . . .
H27 H 0.468300 -0.489224 -0.325767 0.102 Uiso 1 1 calc R U . . .
C28 C 0.4117(2) -0.4971(5) -0.2962(2) 0.040(4) Uani 1 1 d G . . . .
H28 H 0.396762 -0.493161 -0.324211 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2675(3) -0.6206(2) -0.3089(2) 0.0237(7) Uani 1 1 d G . . . .
C37 C 0.2843(3) -0.6285(2) -0.2640(2) 0.0237(7) Uani 1 1 d G . . . .
N8 N 0.3000(2) -0.6742(2) -0.25216(18) 0.0237(7) Uani 1 1 d G . . . .
H8 H 0.310400 -0.679088 -0.224344 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2988(2) -0.71190(19) -0.2853(2) 0.0237(7) Uani 1 1 d G . . . .
N7 N 0.2819(3) -0.7040(2) -0.3303(2) 0.0237(7) Uani 1 1 d G . . . .
C35 C 0.2663(3) -0.6583(2) -0.34209(19) 0.0237(7) Uani 1 1 d G . . . .
C47 C 0.2124(4) -0.3237(4) -0.1681(4) 0.0230(5) Uani 1 1 d . . . . .
C45 C 0.2304(4) -0.2888(5) -0.0904(4) 0.0230(5) Uani 1 1 d . . . . .
C46 C 0.2260(4) -0.3308(5) -0.1196(4) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.1488(4) -0.4472(4) -0.1782(4) 0.0230(5) Uani 1 1 d . . . . .
C34 C 0.2458(4) -0.5924(4) -0.3730(4) 0.0237(7) Uani 1 1 d . . . . .
H34 H 0.235696 -0.570697 -0.395657 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3460(4) -0.5068(4) -0.2519(5) 0.029(3) Uani 1 1 d . . . . .
C44 C 0.2487(4) -0.3554(4) -0.0517(4) 0.0230(5) Uani 1 1 d . . . . .
H44 H 0.255548 -0.375694 -0.026290 0.028 Uiso 1 1 calc R U . . .
C1 C -0.1541(4) -0.3200(4) -0.4870(4) 0.0230(5) Uani 1 1 d . . . . .
C17 C 0.10448(19) -0.4617(3) -0.1773(2) 0.0230(5) Uani 1 1 d G . . . .
C18 C 0.0870(2) -0.4813(3) -0.2184(2) 0.0293(8) Uani 1 1 d G . . . .
H18 H 0.102504 -0.483308 -0.246267 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0465(2) -0.4979(3) -0.2177(2) 0.0230(5) Uani 1 1 d G . . . .
H19 H 0.034827 -0.511016 -0.245214 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0234(2) -0.4949(4) -0.1760(3) 0.055(5) Uani 1 1 d G . . . .
C21 C 0.0408(2) -0.4752(4) -0.1350(2) 0.065(6) Uani 1 1 d G . . . .
H21 H 0.025350 -0.473197 -0.107061 0.078 Uiso 1 1 calc R U . . .
C16 C 0.0814(2) -0.4586(3) -0.13559(19) 0.0230(5) Uani 1 1 d G . . . .
H16A H 0.093027 -0.445488 -0.108113 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1544(4) -0.2773(4) -0.4445(4) 0.0267(7) Uani 1 1 d . . . . .
C48 C 0.2029(4) -0.2391(4) -0.1463(4) 0.0230(5) Uani 1 1 d . . . . .
C33 C 0.2574(3) -0.3775(2) -0.4165(2) 0.0267(7) Uani 1 1 d G . . . .
C30 C 0.2448(3) -0.3688(2) -0.3698(2) 0.0267(7) Uani 1 1 d G . . . .
C31 C 0.2467(3) -0.4059(2) -0.33611(18) 0.0267(7) Uani 1 1 d G . . . .
N4 N 0.2612(3) -0.4518(2) -0.3490(2) 0.0267(7) Uani 1 1 d G . . . .
C32 C 0.2737(3) -0.4606(2) -0.3957(2) 0.0267(7) Uani 1 1 d G . . . .
N3 N 0.2719(3) -0.4234(3) -0.42942(18) 0.0267(7) Uani 1 1 d G . . . .
H3A H 0.279662 -0.428856 -0.458287 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O18 Zn1 N4 105.3(3) . . ?
O8 Zn1 O18 108.7(3) . . ?
O8 Zn1 N4 104.5(4) . . ?
N5 Zn1 O18 108.4(4) . . ?
N5 Zn1 O8 104.9(4) . . ?
N5 Zn1 N4 124.3(4) . . ?
O7 Zn2 Zn3 103.9(3) . . ?
O7 Zn2 O17 90.8(4) . . ?
O7 Zn2 O18 112.0(4) . . ?
O7 Zn2 O12 84.0(4) . . ?
O7 Zn2 N10 114.2(4) . . ?
O17 Zn2 Zn3 39.0(2) . . ?
O17 Zn2 O12 169.5(3) . . ?
O18 Zn2 Zn3 41.9(3) . . ?
O18 Zn2 O17 80.9(4) . . ?
O18 Zn2 O12 92.5(4) . . ?
O12 Zn2 Zn3 133.8(2) . . ?
N10 Zn2 Zn3 126.8(3) . . ?
N10 Zn2 O17 103.2(4) . . ?
N10 Zn2 O18 133.5(4) . . ?
N10 Zn2 O12 87.2(4) . . ?
O6 Zn3 Zn2 102.3(3) . . ?
O6 Zn3 O17 109.8(4) . . ?
O6 Zn3 O18 88.9(3) . . ?
O6 Zn3 N1 117.2(4) . . ?
O6 Zn3 O16 84.3(3) . . ?
O17 Zn3 Zn2 42.6(3) . . ?
O17 Zn3 O18 82.0(4) . . ?
O17 Zn3 N1 132.7(4) . . ?
O17 Zn3 O16 93.1(4) . . ?
O18 Zn3 Zn2 39.5(2) . . ?
O18 Zn3 O16 169.8(3) . . ?
N1 Zn3 Zn2 125.1(3) . . ?
N1 Zn3 O18 102.4(4) . . ?
N1 Zn3 O16 87.5(4) . . ?
O16 Zn3 Zn2 135.1(2) . . ?
O3 Zn7 O20 105.4(4) . . ?
O3 Zn7 N2 105.7(5) . . ?
O3 Zn7 N7 106(2) . 7_554 ?
N2 Zn7 O20 112.1(5) . . ?
N7 Zn7 O20 105.4(12) 7_554 . ?
N7 Zn7 N2 120.8(13) 7_554 . ?
O19 Zn5 N15 104.5(4) . . ?
O19 Zn5 N9 112.7(4) . 7_554 ?
O2 Zn5 O19 104.8(4) 6_545 . ?
O2 Zn5 N15 101.5(4) 6_545 . ?
O2 Zn5 N9 109.3(4) 6_545 7_554 ?
N9 Zn5 N15 122.3(4) 7_554 . ?
O17 Zn4 O5 107.9(4) . . ?
O17 Zn4 N12 107.0(3) . . ?
O5 Zn4 N12 103.6(4) . . ?
N13 Zn4 O17 104.7(4) . . ?
N13 Zn4 O5 112.0(4) . . ?
N13 Zn4 N12 121.1(4) . . ?
O19 Zn6 Zn8 41.8(3) 5_544 5_544 ?
O19 Zn6 O20 81.3(4) 5_544 7_544 ?
O19 Zn6 O13 88.4(4) 5_544 3_554 ?
O20 Zn6 Zn8 39.6(2) 7_544 5_544 ?
O20 Zn6 O13 167.2(4) 7_544 3_554 ?
O1 Zn6 Zn8 105.4(3) 2_545 5_544 ?
O1 Zn6 O19 107.8(3) 2_545 5_544 ?
O1 Zn6 O20 94.2(4) 2_545 7_544 ?
O1 Zn6 O13 96.2(4) 2_545 3_554 ?
N6 Zn6 Zn8 129.4(3) . 5_544 ?
N6 Zn6 O19 148.6(4) . 5_544 ?
N6 Zn6 O20 98.2(4) . 7_544 ?
N6 Zn6 O1 103.6(4) . 2_545 ?
N6 Zn6 O13 86.6(4) . 3_554 ?
O13 Zn6 Zn8 129.5(2) 3_554 5_544 ?
O19 Zn8 Zn6 41.2(2) . 5 ?
O19 Zn8 O9 161.9(4) . 3 ?
O20 Zn8 Zn6 41.7(2) 3 5 ?
O20 Zn8 O19 82.9(3) 3 . ?
O20 Zn8 N14 141.9(4) 3 . ?
O20 Zn8 O9 84.2(3) 3 3 ?
O4 Zn8 Zn6 109.6(2) 3 5 ?
O4 Zn8 O19 99.4(4) 3 . ?
O4 Zn8 O20 111.8(4) 3 3 ?
O4 Zn8 N14 106.1(4) 3 . ?
O4 Zn8 O9 97.3(4) 3 3 ?
N14 Zn8 Zn6 126.5(3) . 5 ?
N14 Zn8 O19 95.1(4) . . ?
N14 Zn8 O9 87.1(4) . 3 ?
O9 Zn8 Zn6 125.1(2) 3 5 ?
C15 O6 Zn3 129.2(8) . . ?
C22 O7 Zn2 124.6(9) . . ?
Zn5 O19 Zn6 106.5(4) . 5 ?
Zn5 O19 Zn8 119.7(5) . . ?
Zn6 O19 Zn8 97.0(4) 5 . ?
Zn3 O17 Zn2 98.4(4) . . ?
Zn4 O17 Zn2 114.9(4) . . ?
Zn4 O17 Zn3 106.4(4) . . ?
Zn1 O18 Zn2 105.0(4) . . ?
Zn1 O18 Zn3 116.5(5) . . ?
Zn2 O18 Zn3 98.6(4) . . ?
Zn7 O20 Zn6 115.6(4) . 7_554 ?
Zn8 O20 Zn7 106.2(4) 3_554 . ?
Zn8 O20 Zn6 98.7(4) 3_554 7_554 ?
C15 O5 Zn4 133.0(8) . . ?
C1 O1 Zn6 127.8(8) . 2_545 ?
C22 O8 Zn1 134.1(8) . . ?
C1 O2 Zn5 135.2(9) . 6_544 ?
C14 O4 Zn8 126.3(8) . 3_554 ?
C14 O3 Zn7 133.8(9) . . ?
C37 O12 Zn2 157.4(6) . . ?
C45 N14 Zn8 136.8(9) . . ?
C44 N14 Zn8 117.3(8) . . ?
C44 N14 C45 105.8(10) . . ?
C45 N15 Zn5 127.6(8) . . ?
C45 N15 C48 113.2(10) . . ?
C48 N15 Zn5 119.1(8) . . ?
C29 N2 Zn7 128.3(11) . . ?
C29 N2 C30 108.7(12) . . ?
C30 N2 Zn7 123.0(8) . . ?
N2 C29 H29 123.8 . . ?
N2 C29 N1 112.4(13) . . ?
N1 C29 H29 123.8 . . ?
C29 N1 Zn3 122.7(9) . . ?
C31 N1 Zn3 132.5(8) . . ?
C31 N1 C29 104.1(9) . . ?
C47 O16 Zn3 151.2(9) . . ?
C33 O9 Zn8 155.7(6) . 3_554 ?
C40 N9 Zn5 128.5(7) . 7_544 ?
C40 N9 C39 101.4(9) . . ?
C39 N9 Zn5 130.1(9) . 7_544 ?
C35 N6 Zn6 136.0(7) . . ?
C35 N6 C34 98.9(8) . . ?
C34 N6 Zn6 124.6(8) . . ?
C43 O13 Zn6 152.5(6) . 3 ?
C42 N12 Zn4 112.5(3) . . ?
C42 N12 C41 120.0 . . ?
C41 N12 Zn4 127.5(3) . . ?
O14 C42 N12 121.2(6) . . ?
O14 C42 N11 118.8(6) . . ?
N12 C42 N11 120.0 . . ?
C42 N11 H11 120.0 . . ?
C43 N11 C42 120.0 . . ?
C43 N11 H11 120.0 . . ?
O13 C43 N11 113.7(5) . . ?
O13 C43 C40 125.3(6) . . ?
N11 C43 C40 120.0 . . ?
N9 C40 C43 132.2(6) . . ?
N9 C40 C41 107.7(6) . . ?
C43 C40 C41 120.0 . . ?
C40 C41 N12 120.0 . . ?
N10 C41 N12 129.4(6) . . ?
N10 C41 C40 110.5(6) . . ?
C46 N13 Zn4 119.4(8) . . ?
C44 N13 Zn4 132.3(8) . . ?
C44 N13 C46 103.1(10) . . ?
C36 N5 Zn1 125.1(7) . . ?
C34 N5 Zn1 129.7(9) . . ?
C34 N5 C36 104.1(9) . . ?
C47 N16 H16 114.2 . . ?
C48 N16 H16 114.2 . . ?
C48 N16 C47 131.7(11) . . ?
C41 N10 Zn2 131.4(7) . . ?
C39 N10 Zn2 121.7(9) . . ?
C39 N10 C41 105.2(9) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 117.4(7) . . ?
C10 C11 C14 122.1(7) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C13 C8 C5 120.4(6) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C5 119.3(6) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
N9 C39 H39 122.6 . . ?
N10 C39 N9 114.8(11) . . ?
N10 C39 H39 122.6 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 116.7(8) . . ?
C3 C2 C1 123.3(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C8 121.6(7) . . ?
C4 C5 C8 118.4(7) . . ?
C4 C5 C6 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 119.8(8) . . ?
C28 C23 C22 120.2(8) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C26 118.7(5) . 2_645 ?
C27 C26 C25 120.0 . . ?
C27 C26 C26 121.3(4) . 2_645 ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
N5 C36 C37 131.6(6) . . ?
N5 C36 C35 107.4(6) . . ?
C37 C36 C35 120.0 . . ?
O12 C37 C36 121.2(6) . . ?
O12 C37 N8 118.8(5) . . ?
N8 C37 C36 120.0 . . ?
C37 N8 H8 120.0 . . ?
C37 N8 C38 120.0 . . ?
C38 N8 H8 120.0 . . ?
O11 C38 N8 117.0(6) . . ?
O11 C38 N7 123.0(6) . . ?
N7 C38 N8 120.0 . . ?
C38 N7 Zn7 114.3(3) . 7_544 ?
C38 N7 C35 120.0 . . ?
C35 N7 Zn7 125.7(3) . 7_544 ?
N6 C35 C36 111.4(6) . . ?
N6 C35 N7 128.6(6) . . ?
N7 C35 C36 120.0 . . ?
O16 C47 N16 122.4(11) . . ?
O16 C47 C46 127.9(12) . . ?
N16 C47 C46 109.7(10) . . ?
N14 C45 C46 105.8(11) . . ?
N15 C45 N14 126.9(11) . . ?
N15 C45 C46 127.2(11) . . ?
N13 C46 C47 131.7(11) . . ?
N13 C46 C45 110.2(10) . . ?
C45 C46 C47 117.7(11) . . ?
O6 C15 O5 124.0(12) . . ?
O6 C15 C17 118.7(10) . . ?
O5 C15 C17 117.3(10) . . ?
N6 C34 H34 121.2 . . ?
N5 C34 N6 117.6(11) . . ?
N5 C34 H34 121.2 . . ?
O7 C22 C23 116.4(12) . . ?
O8 C22 O7 125.2(11) . . ?
O8 C22 C23 118.2(11) . . ?
N14 C44 H44 122.8 . . ?
N13 C44 N14 114.4(11) . . ?
N13 C44 H44 122.8 . . ?
O1 C1 C2 116.6(10) . . ?
O2 C1 O1 125.2(12) . . ?
O2 C1 C2 118.1(11) . . ?
C18 C17 C15 118.7(6) . . ?
C18 C17 C16 120.0 . . ?
C16 C17 C15 121.2(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C20 121.2(3) . 2_545 ?
C21 C20 C19 120.0 . . ?
C21 C20 C20 118.1(6) . 2_545 ?
C20 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C16 C21 H21 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C21 C16 C17 120.0 . . ?
C21 C16 H16A 120.0 . . ?
O4 C14 O3 128.4(13) . . ?
O4 C14 C11 117.7(11) . . ?
O3 C14 C11 113.9(10) . . ?
O15 C48 N15 118.1(10) . . ?
O15 C48 N16 122.1(11) . . ?
N16 C48 N15 119.8(11) . . ?
O9 C33 C30 124.2(6) . . ?
O9 C33 N3 115.7(6) . . ?
C30 C33 N3 120.0 . . ?
N2 C30 C33 137.4(7) . . ?
N2 C30 C31 102.6(7) . . ?
C33 C30 C31 120.0 . . ?
N1 C31 C30 112.2(6) . . ?
N1 C31 N4 127.7(6) . . ?
N4 C31 C30 120.0 . . ?
C31 N4 Zn1 129.8(3) . . ?
C31 N4 C32 120.0 . . ?
C32 N4 Zn1 110.2(3) . . ?
O10 C32 N4 121.3(6) . . ?
O10 C32 N3 118.4(6) . . ?
N3 C32 N4 120.0 . . ?
C33 N3 H3A 120.0 . . ?
C32 N3 C33 120.0 . . ?
C32 N3 H3A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O18 1.989(9) . ?
Zn1 O8 1.966(10) . ?
Zn1 N5 1.954(10) . ?
Zn1 N4 2.002(5) . ?
Zn2 Zn3 3.117(2) . ?
Zn2 O7 1.962(10) . ?
Zn2 O17 2.131(10) . ?
Zn2 O18 2.003(9) . ?
Zn2 O12 2.223(9) . ?
Zn2 N10 2.002(10) . ?
Zn3 O6 1.958(10) . ?
Zn3 O17 1.982(9) . ?
Zn3 O18 2.107(10) . ?
Zn3 N1 2.046(10) . ?
Zn3 O16 2.243(10) . ?
Zn7 O20 2.036(9) . ?
Zn7 O3 1.961(10) . ?
Zn7 N2 2.011(14) . ?
Zn7 N7 1.99(3) 7_554 ?
Zn5 O19 1.954(9) . ?
Zn5 O2 1.947(10) 6_545 ?
Zn5 N15 1.980(10) . ?
Zn5 N9 1.964(11) 7_554 ?
Zn4 O17 1.976(9) . ?
Zn4 O5 1.989(9) . ?
Zn4 N12 1.999(5) . ?
Zn4 N13 1.963(10) . ?
Zn6 Zn8 3.114(2) 5_544 ?
Zn6 O19 2.068(9) 5_544 ?
Zn6 O20 2.096(9) 7_544 ?
Zn6 O1 2.014(10) 2_545 ?
Zn6 N6 1.972(9) . ?
Zn6 O13 2.176(8) 3_554 ?
Zn8 O19 2.091(10) . ?
Zn8 O20 2.007(9) 3 ?
Zn8 O4 1.999(9) 3 ?
Zn8 N14 2.013(10) . ?
Zn8 O9 2.189(9) 3 ?
O6 C15 1.259(15) . ?
O7 C22 1.308(16) . ?
O5 C15 1.274(15) . ?
O1 C1 1.261(16) . ?
O8 C22 1.288(17) . ?
O2 C1 1.260(16) . ?
O4 C14 1.231(15) . ?
O3 C14 1.262(16) . ?
O12 C37 1.382(10) . ?
N14 C45 1.385(16) . ?
N14 C44 1.377(16) . ?
N15 C45 1.319(18) . ?
N15 C48 1.388(16) . ?
N2 C29 1.255(19) . ?
N2 C30 1.389(15) . ?
C29 H29 0.9300 . ?
C29 N1 1.373(18) . ?
N1 C31 1.288(12) . ?
O16 C47 1.234(15) . ?
O9 C33 1.323(9) . ?
N9 C40 1.381(12) . ?
N9 C39 1.401(17) . ?
N6 C35 1.337(11) . ?
N6 C34 1.437(16) . ?
O14 C42 1.266(10) . ?
O13 C43 1.334(9) . ?
O11 C38 1.214(10) . ?
O10 C32 1.191(10) . ?
N12 C42 1.3900 . ?
N12 C41 1.3900 . ?
C42 N11 1.3900 . ?
N11 H11 0.8600 . ?
N11 C43 1.3900 . ?
C43 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 N10 1.323(11) . ?
O15 C48 1.270(15) . ?
N13 C46 1.406(16) . ?
N13 C44 1.337(15) . ?
N5 C36 1.380(11) . ?
N5 C34 1.250(17) . ?
N16 H16 0.8600 . ?
N16 C47 1.352(16) . ?
N16 C48 1.299(16) . ?
N10 C39 1.296(17) . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C11 C14 1.550(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C5 1.512(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C39 H39 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 H7 0.9300 . ?
C7 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.524(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 C22 1.468(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 C26 1.490(13) 2_645 ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C36 C37 1.3900 . ?
C36 C35 1.3900 . ?
C37 N8 1.3900 . ?
N8 H8 0.8600 . ?
N8 C38 1.3900 . ?
C38 N7 1.3900 . ?
N7 C35 1.3900 . ?
C47 C46 1.440(17) . ?
C45 C46 1.419(18) . ?
C15 C17 1.489(14) . ?
C34 H34 0.9300 . ?
C44 H44 0.9300 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 C20 1.541(11) 2_545 ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C16 1.3900 . ?
C16 H16A 0.9300 . ?
C33 C30 1.3900 . ?
C33 N3 1.3900 . ?
C30 C31 1.3900 . ?
C31 N4 1.3900 . ?
N4 C32 1.3900 . ?
C32 N3 1.3900 . ?
N3 H3A 0.8600 . ?
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 O8 C22 O7 11(2) . . . . ?
Zn1 O8 C22 C23 -174.6(9) . . . . ?
Zn1 N5 C36 C37 6.7(14) . . . . ?
Zn1 N5 C36 C35 -161.8(6) . . . . ?
Zn1 N5 C34 N6 165.0(9) . . . . ?
Zn1 N4 C32 O10 -6.0(9) . . . . ?
Zn1 N4 C32 N3 -179.9(6) . . . . ?
Zn2 O7 C22 O8 7.4(18) . . . . ?
Zn2 O7 C22 C23 -167.2(9) . . . . ?
Zn2 O12 C37 C36 12(2) . . . . ?
Zn2 O12 C37 N8 -166.9(14) . . . . ?
Zn2 N10 C39 N9 173.3(8) . . . . ?
Zn3 O6 C15 O5 -1.2(17) . . . . ?
Zn3 O6 C15 C17 -177.9(7) . . . . ?
Zn3 N1 C31 C30 170.1(8) . . . . ?
Zn3 N1 C31 N4 -13.9(17) . . . . ?
Zn3 O16 C47 N16 157.3(12) . . . . ?
Zn3 O16 C47 C46 -24(3) . . . . ?
Zn7 O3 C14 O4 -5(2) . . . . ?
Zn7 O3 C14 C11 174.6(8) . . . . ?
Zn7 N2 C29 N1 178.5(10) . . . . ?
Zn7 N2 C30 C33 4.1(17) . . . . ?
Zn7 N2 C30 C31 -178.8(7) . . . . ?
Zn7 N7 C35 N6 -4.8(10) 7_544 . . . ?
Zn7 N7 C35 C36 176.3(6) 7_544 . . . ?
Zn5 O2 C1 O1 -6(2) 6_544 . . . ?
Zn5 O2 C1 C2 177.7(10) 6_544 . . . ?
Zn5 N15 C45 N14 0(2) . . . . ?
Zn5 N15 C45 C46 175.5(10) . . . . ?
Zn5 N15 C48 O15 -3.2(16) . . . . ?
Zn5 N15 C48 N16 176.2(9) . . . . ?
Zn5 N9 C40 C43 -1.0(14) 7_544 . . . ?
Zn5 N9 C40 C41 -176.9(7) 7_544 . . . ?
Zn5 N9 C39 N10 174.1(9) 7_544 . . . ?
Zn4 O5 C15 O6 -12.9(18) . . . . ?
Zn4 O5 C15 C17 163.8(8) . . . . ?
Zn4 N12 C42 O14 0.6(8) . . . . ?
Zn4 N12 C42 N11 -179.3(5) . . . . ?
Zn4 N12 C41 C40 179.2(6) . . . . ?
Zn4 N12 C41 N10 -5.6(10) . . . . ?
Zn4 N13 C46 C47 -23.2(19) . . . . ?
Zn4 N13 C46 C45 164.2(8) . . . . ?
Zn4 N13 C44 N14 -161.9(9) . . . . ?
Zn6 O1 C1 O2 -7.1(18) 2_545 . . . ?
Zn6 O1 C1 C2 169.2(9) 2_545 . . . ?
Zn6 N6 C35 C36 178.8(9) . . . . ?
Zn6 N6 C35 N7 -0.2(17) . . . . ?
Zn6 N6 C34 N5 -175.6(10) . . . . ?
Zn6 O13 C43 N11 158.8(13) 3 . . . ?
Zn6 O13 C43 C40 -32(2) 3 . . . ?
Zn8 O4 C14 O3 -6.1(19) 3_554 . . . ?
Zn8 O4 C14 C11 174.5(7) 3_554 . . . ?
Zn8 N14 C45 N15 -4(2) . . . . ?
Zn8 N14 C45 C46 179.7(10) . . . . ?
Zn8 N14 C44 N13 -174.4(9) . . . . ?
Zn8 O9 C33 C30 -1(2) 3_554 . . . ?
Zn8 O9 C33 N3 174.2(15) 3_554 . . . ?
O6 C15 C17 C18 14.6(13) . . . . ?
O6 C15 C17 C16 -169.3(8) . . . . ?
O5 C15 C17 C18 -162.3(8) . . . . ?
O5 C15 C17 C16 13.8(14) . . . . ?
O12 C37 N8 C38 179.2(8) . . . . ?
N14 C45 C46 N13 -2.5(15) . . . . ?
N14 C45 C46 C47 -176.3(11) . . . . ?
N15 C45 C46 N13 -178.6(12) . . . . ?
N15 C45 C46 C47 8(2) . . . . ?
N2 C29 N1 Zn3 -169.6(10) . . . . ?
N2 C29 N1 C31 1.9(16) . . . . ?
N2 C30 C31 N1 -1.3(10) . . . . ?
N2 C30 C31 N4 -177.7(9) . . . . ?
C29 N2 C30 C33 -174.7(10) . . . . ?
C29 N2 C30 C31 2.4(13) . . . . ?
C29 N1 C31 C30 -0.2(12) . . . . ?
C29 N1 C31 N4 175.9(8) . . . . ?
N1 C31 N4 Zn1 4.0(11) . . . . ?
N1 C31 N4 C32 -175.8(11) . . . . ?
O16 C47 C46 N13 4(2) . . . . ?
O16 C47 C46 C45 176.5(13) . . . . ?
O9 C33 C30 N2 -8.2(13) . . . . ?
O9 C33 C30 C31 175.0(10) . . . . ?
O9 C33 N3 C32 -175.4(9) . . . . ?
N9 C40 C41 N12 176.4(8) . . . . ?
N9 C40 C41 N10 0.4(9) . . . . ?
O14 C42 N11 C43 -179.9(8) . . . . ?
O13 C43 C40 N9 16.4(11) . . . . ?
O13 C43 C40 C41 -168.2(9) . . . . ?
O11 C38 N7 Zn7 3.8(8) . . . 7_544 ?
O11 C38 N7 C35 -179.5(9) . . . . ?
O10 C32 N3 C33 -174.0(10) . . . . ?
N12 C42 N11 C43 0.0 . . . . ?
N12 C41 N10 Zn2 15.2(15) . . . . ?
N12 C41 N10 C39 -179.4(8) . . . . ?
C42 N12 C41 C40 0.0 . . . . ?
C42 N12 C41 N10 175.2(10) . . . . ?
C42 N11 C43 O13 169.5(8) . . . . ?
C42 N11 C43 C40 0.0 . . . . ?
N11 C43 C40 N9 -175.4(10) . . . . ?
N11 C43 C40 C41 0.0 . . . . ?
C43 C40 C41 N12 0.0 . . . . ?
C43 C40 C41 N10 -176.1(8) . . . . ?
C40 N9 C39 N10 -5.7(14) . . . . ?
C40 C41 N10 Zn2 -169.3(7) . . . . ?
C40 C41 N10 C39 -3.8(11) . . . . ?
C41 N12 C42 O14 179.9(9) . . . . ?
C41 N12 C42 N11 0.0 . . . . ?
C41 N10 C39 N9 6.1(14) . . . . ?
N5 C36 C37 O12 13.6(11) . . . . ?
N5 C36 C37 N8 -167.2(11) . . . . ?
N5 C36 C35 N6 -9.1(9) . . . . ?
N5 C36 C35 N7 170.0(8) . . . . ?
N16 C47 C46 N13 -176.8(13) . . . . ?
N16 C47 C46 C45 -4.6(17) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C14 O4 4.0(13) . . . . ?
C12 C11 C14 O3 -175.5(9) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C13 C8 C5 173.3(10) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C8 C5 C6 -23.7(14) . . . . ?
C13 C8 C5 C4 157.3(8) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C5 C6 149.6(9) . . . . ?
C9 C8 C5 C4 -29.4(13) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C14 O4 175.7(8) . . . . ?
C10 C11 C14 O3 -3.8(14) . . . . ?
C39 N9 C40 C43 178.8(8) . . . . ?
C39 N9 C40 C41 2.9(9) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 C1 -179.8(13) . . . . ?
C7 C6 C5 C8 -179.0(14) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O1 -175.5(10) . . . . ?
C7 C2 C1 O2 1.0(16) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C1 O1 4.6(17) . . . . ?
C3 C2 C1 O2 -178.8(11) . . . . ?
C3 C4 C5 C8 179.0(14) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C8 C9 C10 -173.4(10) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C23 C22 O7 10.8(16) . . . . ?
C24 C23 C22 O8 -164.2(10) . . . . ?
C24 C25 C26 C26 -179(3) . . . 2_645 ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C26 C27 C28 179(3) 2_645 . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C23 C22 O7 -167.9(11) . . . . ?
C28 C23 C22 O8 17.1(17) . . . . ?
C36 N5 C34 N6 -3.1(15) . . . . ?
C36 C37 N8 C38 0.0 . . . . ?
C37 C36 C35 N6 -179.1(9) . . . . ?
C37 C36 C35 N7 0.0 . . . . ?
C37 N8 C38 O11 179.5(9) . . . . ?
C37 N8 C38 N7 0.0 . . . . ?
N8 C38 N7 Zn7 -176.7(5) . . . 7_544 ?
N8 C38 N7 C35 0.0 . . . . ?
C38 N7 C35 N6 178.9(10) . . . . ?
C38 N7 C35 C36 0.0 . . . . ?
C35 N6 C34 N5 -2.2(15) . . . . ?
C35 C36 C37 O12 -179.2(8) . . . . ?
C35 C36 C37 N8 0.0 . . . . ?
C47 N16 C48 N15 10(2) . . . . ?
C47 N16 C48 O15 -170.9(13) . . . . ?
C45 N14 C44 N13 7.3(16) . . . . ?
C45 N15 C48 O15 174.5(12) . . . . ?
C45 N15 C48 N16 -6.1(17) . . . . ?
C46 N13 C44 N14 -8.6(15) . . . . ?
C15 C17 C18 C19 176.1(9) . . . . ?
C15 C17 C16 C21 -176.0(9) . . . . ?
C34 N6 C35 C36 6.6(10) . . . . ?
C34 N6 C35 N7 -172.4(8) . . . . ?
C34 N5 C36 C37 175.4(9) . . . . ?
C34 N5 C36 C35 7.0(11) . . . . ?
C22 C23 C24 C25 -178.7(13) . . . . ?
C22 C23 C28 C27 178.7(13) . . . . ?
C44 N14 C45 N15 173.5(13) . . . . ?
C44 N14 C45 C46 -2.5(14) . . . . ?
C44 N13 C46 C47 179.2(14) . . . . ?
C44 N13 C46 C45 6.6(14) . . . . ?
C1 C2 C3 C4 179.8(14) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C19 C20 C20 170.1(18) . . . 2_545 ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C20 C20 C21 C16 -170.4(17) 2_545 . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C14 C11 C12 C13 171.9(9) . . . . ?
C14 C11 C10 C9 -171.5(10) . . . . ?
C48 N15 C45 N14 -177.2(13) . . . . ?
C48 N15 C45 C46 -2.0(19) . . . . ?
C48 N16 C47 O16 175.3(13) . . . . ?
C48 N16 C47 C46 -4(2) . . . . ?
C33 C30 C31 N1 176.4(10) . . . . ?
C33 C30 C31 N4 0.0 . . . . ?
C30 N2 C29 N1 -2.8(17) . . . . ?
C30 C33 N3 C32 0.0 . . . . ?
C30 C31 N4 Zn1 179.8(7) . . . . ?
C30 C31 N4 C32 0.0 . . . . ?
C31 N4 C32 O10 173.8(10) . . . . ?
C31 N4 C32 N3 0.0 . . . . ?
N4 C32 N3 C33 0.0 . . . . ?
N3 C33 C30 N2 176.7(13) . . . . ?
N3 C33 C30 C31 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(5)
2 0.45(5)
