#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:18:48 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243931.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_7243931
loop_
_publ_author_name
'Su, Yu-Qiao'
'Wang, Ruo-Tong'
'Blatova, Olga A.'
'Shi, Yong-Sheng'
'Cui, Guang-Hua'
_publ_section_title
;
 Two robust Zn(ii)-organic frameworks as dual-functional fluorescent
 probes for efficient sensing of enrofloxacin and MnO4− anions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              182
_journal_page_last               191
_journal_paper_doi               10.1039/D1CE01447A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         '2(C61.50 H46 N6 O11 Zn3),2(H0.50 O0.25)'
_chemical_formula_sum            'C123 H93 N12 O22.5 Zn6'
_chemical_formula_weight         2491.44
_chemical_name_systematic        sys-109
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-16 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                105.773(4)
_cell_angle_beta                 103.099(4)
_cell_angle_gamma                91.265(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8732(6)
_cell_length_b                   15.9024(9)
_cell_length_c                   17.0471(7)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      2.35
_cell_volume                     2751.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61585
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.248
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             1273
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0424
_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)+(0.0467P)²+3.1044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9087
_reflns_number_total             10763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01447a2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7243930--7243931.cif.'
_cod_original_formula_sum        'C123 H93 N12 O22.50 Zn6'
_cod_database_code               7243931
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C25-C26
 1.55 with sigma of 0.01
 C26-C27 = C27-C28 = C28-C29 = C29-C30 = C30-C31 = C31-C32 = C32-C27 = C26-
 C28B = C28B-C27B = C27B-C26B = C26B-C28
 1.39 with sigma of 0.01
 C59-C60 = C60-C61 = C59-C60B = C60B-C61B
 1.39 with sigma of 0.01
 O1W-H1Wa = O1W-H1Wb = O11-H11
 0.82 with sigma of 0.005
 O11-H11
 0.85 with sigma of 0.01
 H1Wa-H1Wb
 1.39 with sigma of 0.005
 C61B-N6 \\sim C61-N6
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C28 \\sim C26B \\sim C27B \\sim C28B \\sim C29 \\sim C30
\\sim C31 \\sim C32: within 3.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C60 \\sim C61 \\sim C60B \\sim C61B: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Others
 Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61B)=1-FVAR(1)
 Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=FVAR(1)
 Fixed Sof: C27(0.5) C28(0.5) C26B(0.5) C27B(0.5) H27B(0.5) C28B(0.5)
 H28B(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5)
 H32(0.5) O1W(0.25) H1Wa(0.25) H1Wb(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C46(H46a,H46b), C47(H47a,H47b), C48(H48a,H48b), C49(H49a,
 H49b), C50(H50a,H50b), C58(H58a,H58b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11a), C12(H12), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C27B(H27B), C28B(H28B), C29(H29),
 C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42),
  C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55), C56(H56),
 C62(H62), C63(H63), C60(H60), C61(H61), C60B(H60B), C61B(H61B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn 0.37863(3) 0.39236(2) 0.67304(2) 0.02486(10) Uani 1 1 d . . . . .
Zn2 Zn 0.58104(3) 0.37078(2) 0.57217(2) 0.02827(10) Uani 1 1 d . . . . .
Zn3 Zn 0.08013(3) 0.97127(2) 0.93701(2) 0.02251(9) Uani 1 1 d . . . . .
O1 O 0.6334(2) 0.46246(16) 0.70417(16) 0.0444(6) Uani 1 1 d . . . . .
O2 O 0.4653(2) 0.50095(16) 0.75571(16) 0.0417(6) Uani 1 1 d . . . . .
O3 O 0.9696(3) 0.85882(17) 0.9109(2) 0.0627(9) Uani 1 1 d . . . . .
O4 O 0.8465(3) 0.90158(16) 0.99757(17) 0.0533(7) Uani 1 1 d . . . . .
O5 O 0.6060(2) 0.26981(14) 0.62805(14) 0.0335(5) Uani 1 1 d . . . . .
O6 O 0.4667(2) 0.29513(15) 0.70846(15) 0.0359(5) Uani 1 1 d . . . . .
O7 O 0.9286(2) 0.0227(2) 0.87591(16) 0.0509(7) Uani 1 1 d . . . . .
O8 O 0.8075(3) 0.06358(19) 0.96465(15) 0.0490(7) Uani 1 1 d . . . . .
O9 O 0.7660(2) 0.39004(17) 0.57198(16) 0.0408(6) Uani 1 1 d . . . . .
O10 O 0.6684(3) 0.4902(2) 0.5234(2) 0.0738(11) Uani 1 1 d . . . . .
O11 O 0.4024(2) 0.38719(16) 0.56475(14) 0.0312(5) Uani 1 1 d D . . . .
N1 N 0.2013(2) 0.36789(17) 0.68055(16) 0.0269(6) Uani 1 1 d . . . . .
N2 N 0.0163(2) 0.3687(2) 0.71461(17) 0.0334(6) Uani 1 1 d . . . . .
N3 N -0.0815(5) 0.3657(5) 0.9960(3) 0.1011(19) Uani 1 1 d . . . . .
N4 N 0.1898(3) 0.95115(17) 0.85363(16) 0.0296(6) Uani 1 1 d . . . . .
N5 N 0.3704(3) 0.92867(19) 0.81455(18) 0.0366(7) Uani 1 1 d . . . . .
N6 N 0.4496(3) 0.7177(2) 0.55206(18) 0.0409(7) Uani 1 1 d D . . . .
C1 C 0.5811(3) 0.5130(2) 0.7525(2) 0.0340(8) Uani 1 1 d . . . . .
C2 C 0.6583(3) 0.5962(2) 0.8099(2) 0.0315(7) Uani 1 1 d . . . . .
C3 C 0.7496(3) 0.6287(2) 0.7797(2) 0.0357(8) Uani 1 1 d . . . . .
H3 H 0.765125 0.597285 0.728857 0.043 Uiso 1 1 calc R . . . .
C4 C 0.8206(3) 0.7098(2) 0.8252(2) 0.0357(8) Uani 1 1 d . . . . .
H4 H 0.882872 0.730385 0.803853 0.043 Uiso 1 1 calc R . . . .
C5 C 0.8000(3) 0.7587(2) 0.8999(2) 0.0304(7) Uani 1 1 d . . . . .
C6 C 0.8776(3) 0.8474(2) 0.9396(2) 0.0320(7) Uani 1 1 d . . . . .
C7 C 0.7098(3) 0.7238(2) 0.9356(2) 0.0393(8) Uani 1 1 d . . . . .
C8 C 0.6396(3) 0.6402(2) 0.8901(2) 0.0355(8) Uani 1 1 d . . . . .
C9 C 0.5608(4) 0.6024(3) 0.9303(3) 0.0557(11) Uani 1 1 d . . . . .
H9 H 0.516743 0.547765 0.902042 0.067 Uiso 1 1 calc R . . . .
C10 C 0.5483(5) 0.6436(4) 1.0083(3) 0.091(2) Uani 1 1 d . . . . .
H10 H 0.497094 0.617266 1.033488 0.110 Uiso 1 1 calc R . . . .
C11 C 0.6127(6) 0.7262(4) 1.0508(4) 0.111(3) Uani 1 1 d . . . . .
H11A H 0.601354 0.755491 1.103536 0.133 Uiso 1 1 calc R . . . .
C12 C 0.6917(5) 0.7644(3) 1.0167(3) 0.0823(19) Uani 1 1 d . . . . .
H12 H 0.735015 0.818651 1.047250 0.099 Uiso 1 1 calc R . . . .
C13 C 0.5596(3) 0.2586(2) 0.6858(2) 0.0265(6) Uani 1 1 d . . . . .
C14 C 0.6216(3) 0.1985(2) 0.73482(19) 0.0261(6) Uani 1 1 d . . . . .
C15 C 0.6404(3) 0.2259(2) 0.8201(2) 0.0341(8) Uani 1 1 d . . . . .
H15 H 0.608620 0.277599 0.844988 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7069(3) 0.1776(2) 0.8709(2) 0.0351(8) Uani 1 1 d . . . . .
H16 H 0.719512 0.198146 0.928948 0.042 Uiso 1 1 calc R . . . .
C17 C 0.7536(3) 0.1004(2) 0.83642(19) 0.0276(7) Uani 1 1 d . . . . .
C18 C 0.8366(3) 0.0582(2) 0.89725(19) 0.0275(7) Uani 1 1 d . . . . .
C19 C 0.7297(3) 0.0661(2) 0.74750(19) 0.0267(6) Uani 1 1 d . . . . .
C20 C 0.6622(3) 0.1162(2) 0.69595(19) 0.0260(6) Uani 1 1 d . . . . .
C21 C 0.6324(3) 0.0792(2) 0.6070(2) 0.0363(8) Uani 1 1 d . . . . .
H21 H 0.588598 0.110660 0.572571 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6669(4) -0.0012(3) 0.5719(2) 0.0494(10) Uani 1 1 d . . . . .
H22 H 0.647050 -0.024077 0.513797 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7320(4) -0.0500(3) 0.6223(2) 0.0508(10) Uani 1 1 d . . . . .
H23 H 0.754125 -0.105338 0.597414 0.061 Uiso 1 1 calc R . . . .
C24 C 0.7635(4) -0.0173(2) 0.7075(2) 0.0403(8) Uani 1 1 d . . . . .
H24 H 0.807920 -0.050418 0.739953 0.048 Uiso 1 1 calc R . . . .
C25 C 0.7652(3) 0.4516(3) 0.5391(3) 0.0519(11) Uani 1 1 d D . . . .
C26 C 0.8846(7) 0.4641(5) 0.5053(5) 0.088(2) Uani 1 1 d D U . A -1
C27 C 0.9488(8) 0.3959(5) 0.4613(5) 0.040(2) Uani 0.5 1 d D U P A -1
C28 C 1.0626(9) 0.4175(6) 0.4426(6) 0.045(2) Uani 0.5 1 d D U P A -1
C26B C 1.1046(10) 0.5055(6) 0.4627(8) 0.053(2) Uani 0.5 1 d D U P A -1
C27B C 1.0356(8) 0.5753(7) 0.5003(6) 0.048(2) Uani 0.5 1 d D U P A -1
H27B H 1.063846 0.633761 0.510211 0.057 Uiso 0.5 1 calc R . P A -1
C28B C 0.9254(9) 0.5528(6) 0.5214(7) 0.046(2) Uani 0.5 1 d D U P A -1
H28B H 0.879019 0.596402 0.546051 0.055 Uiso 0.5 1 calc R . P A -1
C29 C 1.1258(7) 0.3516(5) 0.4001(5) 0.0470(17) Uani 0.5 1 d D U P A -1
H29 H 1.202637 0.365816 0.389317 0.056 Uiso 0.5 1 calc R . P A -1
C30 C 1.0753(7) 0.2657(5) 0.3739(5) 0.0528(19) Uani 0.5 1 d D U P A -1
H30 H 1.117348 0.222182 0.344806 0.063 Uiso 0.5 1 calc R . P A -1
C31 C 0.9610(7) 0.2436(5) 0.3908(5) 0.0553(19) Uani 0.5 1 d D U P A -1
H31 H 0.925806 0.185749 0.371713 0.066 Uiso 0.5 1 calc R . P A -1
C32 C 0.9004(7) 0.3078(5) 0.4360(5) 0.0455(16) Uani 0.5 1 d D U P A -1
H32 H 0.826670 0.292503 0.449766 0.055 Uiso 0.5 1 calc R . P A -1
C33 C 0.1330(3) 0.4116(2) 0.7297(2) 0.0312(7) Uani 1 1 d . . . . .
C34 C 0.0098(3) 0.2912(2) 0.6527(2) 0.0337(7) Uani 1 1 d . . . . .
C35 C 0.1256(3) 0.2915(2) 0.6308(2) 0.0294(7) Uani 1 1 d . . . . .
C36 C 0.1514(4) 0.2207(3) 0.5698(2) 0.0473(9) Uani 1 1 d . . . . .
H36 H 0.227907 0.220069 0.554101 0.057 Uiso 1 1 calc R . . . .
C37 C 0.0586(4) 0.1512(3) 0.5335(3) 0.0695(14) Uani 1 1 d . . . . .
H37 H 0.073722 0.102679 0.493128 0.083 Uiso 1 1 calc R . . . .
C38 C -0.0566(4) 0.1525(3) 0.5560(3) 0.0672(13) Uani 1 1 d . . . . .
H38 H -0.116911 0.104864 0.529717 0.081 Uiso 1 1 calc R . . . .
C39 C -0.0842(3) 0.2219(3) 0.6159(3) 0.0491(10) Uani 1 1 d . . . . .
H39 H -0.161305 0.222421 0.630904 0.059 Uiso 1 1 calc R . . . .
C40 C -0.0867(3) 0.4019(3) 0.7536(2) 0.0444(9) Uani 1 1 d . . . . .
H40A H -0.166637 0.373486 0.716169 0.053 Uiso 1 1 calc R . . . .
H40B H -0.087341 0.464262 0.759237 0.053 Uiso 1 1 calc R . . . .
C41 C -0.0790(3) 0.3881(3) 0.8393(2) 0.0388(8) Uani 1 1 d . . . . .
C42 C -0.1451(4) 0.4390(3) 0.8911(3) 0.0632(12) Uani 1 1 d . . . . .
H42 H -0.190309 0.482851 0.874583 0.076 Uiso 1 1 calc R . . . .
C43 C -0.1445(6) 0.4254(5) 0.9676(3) 0.0898(19) Uani 1 1 d . . . . .
H43 H -0.191310 0.460303 1.001118 0.108 Uiso 1 1 calc R . . . .
C44 C -0.0201(6) 0.3164(5) 0.9463(4) 0.094(2) Uani 1 1 d . . . . .
H44 H 0.023368 0.272842 0.964420 0.113 Uiso 1 1 calc R . . . .
C45 C -0.0152(4) 0.3248(4) 0.8671(3) 0.0674(14) Uani 1 1 d . . . . .
H45 H 0.030554 0.287887 0.834368 0.081 Uiso 1 1 calc R . . . .
C46 C 0.1774(4) 0.4961(2) 0.7950(2) 0.0420(9) Uani 1 1 d . . . . .
H46A H 0.265299 0.494058 0.822556 0.050 Uiso 1 1 calc R . . . .
H46B H 0.128421 0.502812 0.836913 0.050 Uiso 1 1 calc R . . . .
C47 C 0.1674(4) 0.5761(2) 0.7623(3) 0.0514(10) Uani 1 1 d . . . . .
H47A H 0.079094 0.582113 0.739137 0.062 Uiso 1 1 calc R . . . .
H47B H 0.211864 0.568810 0.717919 0.062 Uiso 1 1 calc R . . . .
C48 C 0.2248(5) 0.6582(2) 0.8333(3) 0.0537(11) Uani 1 1 d . . . . .
H48A H 0.177473 0.665722 0.876310 0.064 Uiso 1 1 calc R . . . .
H48B H 0.311263 0.649598 0.858351 0.064 Uiso 1 1 calc R . . . .
C49 C 0.2254(5) 0.7402(3) 0.8067(3) 0.0551(11) Uani 1 1 d . . . . .
H49A H 0.138744 0.751574 0.785209 0.066 Uiso 1 1 calc R . . . .
H49B H 0.268615 0.732157 0.761588 0.066 Uiso 1 1 calc R . . . .
C50 C 0.2919(4) 0.8201(2) 0.8800(2) 0.0409(8) Uani 1 1 d . . . . .
H50A H 0.251171 0.827126 0.926233 0.049 Uiso 1 1 calc R . . . .
H50B H 0.379864 0.810506 0.899810 0.049 Uiso 1 1 calc R . . . .
C51 C 0.2850(3) 0.9012(2) 0.8518(2) 0.0313(7) Uani 1 1 d . . . . .
C52 C 0.2118(3) 1.0132(2) 0.8121(2) 0.0316(7) Uani 1 1 d . . . . .
C53 C 0.1389(4) 1.0788(2) 0.7919(2) 0.0433(9) Uani 1 1 d . . . . .
H53 H 0.062182 1.088463 0.806841 0.052 Uiso 1 1 calc R . . . .
C54 C 0.1864(4) 1.1291(3) 0.7485(3) 0.0540(11) Uani 1 1 d . . . . .
H54 H 0.138636 1.172140 0.732674 0.065 Uiso 1 1 calc R . . . .
C55 C 0.3022(4) 1.1174(3) 0.7280(3) 0.0588(12) Uani 1 1 d . . . . .
H55 H 0.331306 1.153694 0.700351 0.071 Uiso 1 1 calc R . . . .
C56 C 0.3749(4) 1.0529(3) 0.7479(3) 0.0526(10) Uani 1 1 d . . . . .
H56 H 0.452760 1.044607 0.734259 0.063 Uiso 1 1 calc R . . . .
C57 C 0.3264(3) 1.0005(2) 0.7895(2) 0.0362(8) Uani 1 1 d . . . . .
C58 C 0.4869(4) 0.8900(3) 0.8008(2) 0.0474(10) Uani 1 1 d . . . . .
H58A H 0.514203 0.856753 0.840662 0.057 Uiso 1 1 calc R . . . .
H58B H 0.552733 0.936662 0.811353 0.057 Uiso 1 1 calc R . . . .
C59 C 0.4716(3) 0.8305(3) 0.7130(2) 0.0385(8) Uani 1 1 d D . . . .
C62 C 0.5320(6) 0.7117(4) 0.6175(3) 0.106(3) Uani 1 1 d . . . . .
H62 H 0.586864 0.667758 0.610409 0.128 Uiso 1 1 calc R . . . .
C63 C 0.5437(6) 0.7660(4) 0.6967(3) 0.105(3) Uani 1 1 d . . . . .
H63 H 0.605086 0.756966 0.740657 0.126 Uiso 1 1 calc R . . . .
O1W O 0.5669(16) 0.9402(17) 0.9929(10) 0.147(9) Uani 0.25 1 d D . P . .
H1WA H 0.601(14) 0.898(8) 1.004(14) 0.220 Uiso 0.25 1 d DR . P . .
H1WB H 0.509(11) 0.957(12) 1.016(10) 0.220 Uiso 0.25 1 d DR . P . .
C60 C 0.3593(10) 0.8161(13) 0.6503(6) 0.061(4) Uani 0.429(19) 1 d D U P B 1
H60 H 0.288737 0.844158 0.662181 0.073 Uiso 0.429(19) 1 calc R . P B 1
C61 C 0.3512(11) 0.7607(12) 0.5706(7) 0.054(4) Uani 0.429(19) 1 d D U P B 1
H61 H 0.276119 0.753456 0.529475 0.065 Uiso 0.429(19) 1 calc R . P B 1
C60B C 0.4046(13) 0.8524(7) 0.6420(4) 0.057(3) Uani 0.571(19) 1 d D U P B 2
H60B H 0.366128 0.904671 0.647277 0.069 Uiso 0.571(19) 1 calc R . P B 2
C61B C 0.3972(13) 0.7944(6) 0.5639(5) 0.053(3) Uani 0.571(19) 1 d D U P B 2
H61B H 0.353311 0.809390 0.516791 0.063 Uiso 0.571(19) 1 calc R . P B 2
H11 H 0.384(4) 0.4300(18) 0.547(3) 0.064(14) Uiso 1 1 d D . . . .
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
O2 Zn1 Zn2 93.96(7) . . ?
O2 Zn1 O6 105.48(11) . . ?
O2 Zn1 N1 113.27(10) . . ?
O6 Zn1 Zn2 79.74(6) . . ?
O6 Zn1 N1 102.61(10) . . ?
O11 Zn1 Zn2 37.88(7) . . ?
O11 Zn1 O2 110.33(11) . . ?
O11 Zn1 O6 107.27(10) . . ?
O11 Zn1 N1 116.77(10) . . ?
N1 Zn1 Zn2 150.41(8) . . ?
O1 Zn2 Zn1 62.49(6) . . ?
O1 Zn2 C25 88.50(13) . . ?
O5 Zn2 Zn1 76.85(6) . . ?
O5 Zn2 O1 86.18(10) . . ?
O5 Zn2 N6 92.71(11) . 2_666 ?
O5 Zn2 C25 123.44(10) . . ?
O9 Zn2 Zn1 147.93(7) . . ?
O9 Zn2 O1 86.19(10) . . ?
O9 Zn2 O5 95.39(9) . . ?
O9 Zn2 N6 88.53(11) . 2_666 ?
O9 Zn2 C25 28.05(10) . . ?
O11 Zn2 Zn1 36.88(6) . . ?
O11 Zn2 O1 90.69(9) . . ?
O11 Zn2 O5 101.92(9) . . ?
O11 Zn2 O9 162.17(10) . . ?
O11 Zn2 N6 94.82(11) . 2_666 ?
O11 Zn2 C25 134.44(11) . . ?
N6 Zn2 Zn1 122.51(8) 2_666 . ?
N6 Zn2 O1 174.48(10) 2_666 . ?
N6 Zn2 C25 87.60(14) 2_666 . ?
C25 Zn2 Zn1 144.76(11) . . ?
O3 Zn3 Zn3 80.36(8) 1_455 2_577 ?
O3 Zn3 O4 156.26(12) 1_455 2_677 ?
O3 Zn3 O7 88.89(13) 1_455 1_465 ?
O3 Zn3 O8 88.11(14) 1_455 2_667 ?
O3 Zn3 N4 106.91(11) 1_455 . ?
O4 Zn3 Zn3 76.07(8) 2_677 2_577 ?
O7 Zn3 Zn3 74.92(7) 1_465 2_577 ?
O7 Zn3 O4 87.75(13) 1_465 2_677 ?
O7 Zn3 O8 156.66(10) 1_465 2_667 ?
O8 Zn3 Zn3 81.76(7) 2_667 2_577 ?
O8 Zn3 O4 85.75(12) 2_667 2_677 ?
N4 Zn3 Zn3 171.85(8) . 2_577 ?
N4 Zn3 O4 96.80(11) . 2_677 ?
N4 Zn3 O7 101.16(10) . 1_465 ?
N4 Zn3 O8 101.86(11) . 2_667 ?
C1 O1 Zn2 138.1(2) . . ?
C1 O2 Zn1 112.1(2) . . ?
C6 O3 Zn3 127.2(2) . 1_655 ?
C6 O4 Zn3 130.9(2) . 2_677 ?
C13 O5 Zn2 127.9(2) . . ?
C13 O6 Zn1 128.2(2) . . ?
C18 O7 Zn3 133.5(2) . 1_645 ?
C18 O8 Zn3 123.9(2) . 2_667 ?
C25 O9 Zn2 102.3(2) . . ?
Zn1 O11 Zn2 105.24(10) . . ?
Zn1 O11 H11 117(3) . . ?
Zn2 O11 H11 110(3) . . ?
C33 N1 Zn1 131.6(2) . . ?
C33 N1 C35 105.9(3) . . ?
C35 N1 Zn1 122.5(2) . . ?
C33 N2 C34 108.0(3) . . ?
C33 N2 C40 126.0(3) . . ?
C34 N2 C40 126.0(3) . . ?
C44 N3 C43 116.2(4) . . ?
C51 N4 Zn3 126.7(2) . . ?
C51 N4 C52 105.9(3) . . ?
C52 N4 Zn3 122.8(2) . . ?
C51 N5 C57 107.8(3) . . ?
C51 N5 C58 127.5(3) . . ?
C57 N5 C58 124.7(3) . . ?
C62 N6 Zn2 125.6(3) . 2_666 ?
C62 N6 C61 113.2(6) . . ?
C62 N6 C61B 113.4(5) . . ?
C61 N6 Zn2 116.5(5) . 2_666 ?
O1 C1 O2 124.6(3) . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 C2 118.2(3) . . ?
C3 C2 C1 115.8(3) . . ?
C3 C2 C8 120.4(3) . . ?
C8 C2 C1 123.8(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 116.2(3) . . ?
C4 C5 C7 119.0(3) . . ?
C7 C5 C6 124.8(3) . . ?
O3 C6 O4 124.9(3) . . ?
O3 C6 C5 116.0(3) . . ?
O4 C6 C5 119.1(3) . . ?
C5 C7 C8 119.2(3) . . ?
C12 C7 C5 123.4(3) . . ?
C12 C7 C8 117.2(3) . . ?
C2 C8 C7 118.8(3) . . ?
C2 C8 C9 122.6(3) . . ?
C9 C8 C7 118.4(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11A 119.4 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
O5 C13 O6 125.7(3) . . ?
O5 C13 C14 118.0(3) . . ?
O6 C13 C14 116.3(3) . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 C20 119.6(3) . . ?
C20 C14 C13 122.8(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 116.8(3) . . ?
C16 C17 C19 120.0(3) . . ?
C19 C17 C18 123.1(3) . . ?
O7 C18 O8 125.5(3) . . ?
O7 C18 C17 117.2(3) . . ?
O8 C18 C17 117.3(3) . . ?
C17 C19 C20 118.5(3) . . ?
C24 C19 C17 123.0(3) . . ?
C24 C19 C20 118.4(3) . . ?
C14 C20 C19 119.4(3) . . ?
C14 C20 C21 122.3(3) . . ?
C21 C20 C19 118.2(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
O9 C25 Zn2 49.60(16) . . ?
O9 C25 C26 114.9(4) . . ?
O10 C25 Zn2 72.2(2) . . ?
O10 C25 O9 121.5(3) . . ?
O10 C25 C26 122.7(4) . . ?
C26 C25 Zn2 158.7(4) . . ?
C27 C26 C25 126.5(6) . . ?
C28B C26 C25 112.5(6) . . ?
C28B C26 C27 121.0(7) . . ?
C28 C27 C26 119.6(7) . . ?
C32 C27 C26 121.5(7) . . ?
C32 C27 C28 118.9(7) . . ?
C26B C28 C27 118.3(8) . . ?
C26B C28 C29 121.7(7) . . ?
C29 C28 C27 119.9(8) . . ?
C28 C26B C27B 122.9(9) . . ?
C26B C27B H27B 120.9 . . ?
C28B C27B C26B 118.1(9) . . ?
C28B C27B H27B 120.9 . . ?
C26 C28B H28B 120.1 . . ?
C27B C28B C26 119.8(8) . . ?
C27B C28B H28B 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(7) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(8) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
N1 C33 N2 111.7(3) . . ?
N1 C33 C46 124.5(3) . . ?
N2 C33 C46 123.8(3) . . ?
N2 C34 C35 105.3(3) . . ?
N2 C34 C39 132.1(3) . . ?
C39 C34 C35 122.6(3) . . ?
C34 C35 N1 109.2(3) . . ?
C36 C35 N1 130.5(3) . . ?
C36 C35 C34 120.2(3) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 C35 117.4(4) . . ?
C37 C36 H36 121.3 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.1(4) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 H39 121.9 . . ?
C38 C39 C34 116.2(4) . . ?
C38 C39 H39 121.9 . . ?
N2 C40 H40A 108.5 . . ?
N2 C40 H40B 108.5 . . ?
N2 C40 C41 115.0(3) . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C42 C41 C40 118.6(4) . . ?
C45 C41 C40 124.3(4) . . ?
C45 C41 C42 117.0(4) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
N3 C43 C42 123.7(5) . . ?
N3 C43 H43 118.1 . . ?
C42 C43 H43 118.1 . . ?
N3 C44 H44 117.8 . . ?
N3 C44 C45 124.4(5) . . ?
C45 C44 H44 117.8 . . ?
C41 C45 C44 118.6(5) . . ?
C41 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C33 C46 H46A 108.6 . . ?
C33 C46 H46B 108.6 . . ?
C33 C46 C47 114.6(3) . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C46 C47 C48 110.1(3) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C47 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C47 114.2(4) . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C48 C49 C50 111.8(3) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 C49 110.1(3) . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
N4 C51 N5 111.6(3) . . ?
N4 C51 C50 123.9(3) . . ?
N5 C51 C50 124.3(3) . . ?
C53 C52 N4 130.8(3) . . ?
C57 C52 N4 108.8(3) . . ?
C57 C52 C53 120.4(3) . . ?
C52 C53 H53 121.6 . . ?
C54 C53 C52 116.8(4) . . ?
C54 C53 H53 121.6 . . ?
C53 C54 H54 118.8 . . ?
C55 C54 C53 122.4(4) . . ?
C55 C54 H54 118.8 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.1(4) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 121.6 . . ?
C55 C56 C57 116.8(4) . . ?
C57 C56 H56 121.6 . . ?
N5 C57 C52 105.8(3) . . ?
N5 C57 C56 131.9(3) . . ?
C52 C57 C56 122.3(4) . . ?
N5 C58 H58A 109.0 . . ?
N5 C58 H58B 109.0 . . ?
N5 C58 C59 112.9(3) . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C63 C59 C58 121.6(3) . . ?
C63 C59 C60 110.8(6) . . ?
C63 C59 C60B 114.3(5) . . ?
C60 C59 C58 123.8(5) . . ?
C60B C59 C58 122.2(4) . . ?
N6 C62 H62 118.0 . . ?
N6 C62 C63 124.1(4) . . ?
C63 C62 H62 118.0 . . ?
C59 C63 C62 122.5(4) . . ?
C59 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
H1WA O1W H1WB 115.9(11) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.1(8) . . ?
C61 C60 H60 119.5 . . ?
N6 C61 C60 121.0(9) . . ?
N6 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C59 C60B H60B 120.9 . . ?
C61B C60B C59 118.2(7) . . ?
C61B C60B H60B 120.9 . . ?
N6 C61B C60B 123.9(7) . . ?
N6 C61B H61B 118.1 . . ?
C60B C61B H61B 118.1 . . ?
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 Zn2 3.0571(5) . ?
Zn1 O2 1.965(2) . ?
Zn1 O6 1.996(2) . ?
Zn1 O11 1.902(2) . ?
Zn1 N1 1.998(2) . ?
Zn2 O1 2.261(2) . ?
Zn2 O5 2.072(2) . ?
Zn2 O9 2.028(2) . ?
Zn2 O11 1.945(2) . ?
Zn2 N6 2.148(3) 2_666 ?
Zn2 C25 2.602(4) . ?
Zn3 Zn3 3.0304(7) 2_577 ?
Zn3 O3 2.017(3) 1_455 ?
Zn3 O4 2.066(2) 2_677 ?
Zn3 O7 2.053(2) 1_465 ?
Zn3 O8 2.054(2) 2_667 ?
Zn3 N4 2.020(3) . ?
O1 C1 1.233(4) . ?
O2 C1 1.284(4) . ?
O3 C6 1.239(4) . ?
O4 C6 1.239(4) . ?
O5 C13 1.253(4) . ?
O6 C13 1.261(4) . ?
O7 C18 1.237(4) . ?
O8 C18 1.241(4) . ?
O9 C25 1.253(4) . ?
O10 C25 1.243(4) . ?
O11 H11 0.825(5) . ?
N1 C33 1.314(4) . ?
N1 C35 1.397(4) . ?
N2 C33 1.364(4) . ?
N2 C34 1.375(5) . ?
N2 C40 1.466(4) . ?
N3 C43 1.316(8) . ?
N3 C44 1.303(8) . ?
N4 C51 1.320(4) . ?
N4 C52 1.407(4) . ?
N5 C51 1.362(4) . ?
N5 C57 1.383(5) . ?
N5 C58 1.459(4) . ?
N6 C62 1.291(6) . ?
N6 C61 1.334(8) . ?
N6 C61B 1.343(7) . ?
C1 C2 1.513(4) . ?
C2 C3 1.368(5) . ?
C2 C8 1.418(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 C6 1.527(4) . ?
C5 C7 1.439(5) . ?
C7 C8 1.441(5) . ?
C7 C12 1.418(6) . ?
C8 C9 1.426(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(7) . ?
C11 H11A 0.9300 . ?
C11 C12 1.357(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.508(4) . ?
C14 C15 1.365(4) . ?
C14 C20 1.425(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(5) . ?
C17 C18 1.524(4) . ?
C17 C19 1.424(4) . ?
C19 C20 1.436(4) . ?
C19 C24 1.416(5) . ?
C20 C21 1.426(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.565(7) . ?
C26 C27 1.433(8) . ?
C26 C28B 1.403(8) . ?
C27 C28 1.403(8) . ?
C27 C32 1.401(8) . ?
C28 C26B 1.387(9) . ?
C28 C29 1.393(8) . ?
C26B C27B 1.441(9) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.393(8) . ?
C28B H28B 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.376(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(8) . ?
C32 H32 0.9300 . ?
C33 C46 1.480(5) . ?
C34 C35 1.393(4) . ?
C34 C39 1.392(5) . ?
C35 C36 1.391(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(6) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.520(5) . ?
C41 C42 1.370(5) . ?
C41 C45 1.364(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.379(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.403(7) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.517(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.524(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.494(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.545(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.492(5) . ?
C52 C53 1.393(5) . ?
C52 C57 1.389(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.384(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.377(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.395(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.507(5) . ?
C59 C63 1.312(6) . ?
C59 C60 1.397(8) . ?
C59 C60B 1.400(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.366(7) . ?
C63 H63 0.9300 . ?
O1W H1WA 0.820(5) . ?
O1W H1WB 0.820(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.386(8) . ?
C61 H61 0.9300 . ?
C60B H60B 0.9300 . ?
C60B C61B 1.383(8) . ?
C61B H61B 0.9300 . ?
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 O2 C1 O1 -0.8(5) . . . . ?
Zn1 O2 C1 C2 177.3(2) . . . . ?
Zn1 O6 C13 O5 -9.0(5) . . . . ?
Zn1 O6 C13 C14 169.0(2) . . . . ?
Zn1 N1 C33 N2 -178.0(2) . . . . ?
Zn1 N1 C33 C46 0.7(5) . . . . ?
Zn1 N1 C35 C34 177.4(2) . . . . ?
Zn1 N1 C35 C36 -0.1(5) . . . . ?
Zn2 O1 C1 O2 33.8(6) . . . . ?
Zn2 O1 C1 C2 -144.3(3) . . . . ?
Zn2 O5 C13 O6 17.1(5) . . . . ?
Zn2 O5 C13 C14 -161.0(2) . . . . ?
Zn2 O9 C25 O10 7.0(5) . . . . ?
Zn2 O9 C25 C26 -162.5(4) . . . . ?
Zn2 N6 C62 C63 -175.8(6) 2_666 . . . ?
Zn2 N6 C61 C60 176.9(10) 2_666 . . . ?
Zn2 N6 C61B C60B 175.4(8) 2_666 . . . ?
Zn2 C25 C26 C27 1.7(16) . . . . ?
Zn2 C25 C26 C28B -179.1(8) . . . . ?
Zn3 O3 C6 O4 -9.0(6) 1_655 . . . ?
Zn3 O3 C6 C5 171.9(2) 1_655 . . . ?
Zn3 O4 C6 O3 4.2(6) 2_677 . . . ?
Zn3 O4 C6 C5 -176.7(2) 2_677 . . . ?
Zn3 O7 C18 O8 -7.7(6) 1_645 . . . ?
Zn3 O7 C18 C17 171.0(2) 1_645 . . . ?
Zn3 O8 C18 O7 8.5(5) 2_667 . . . ?
Zn3 O8 C18 C17 -170.2(2) 2_667 . . . ?
Zn3 N4 C51 N5 -153.9(2) . . . . ?
Zn3 N4 C51 C50 31.3(5) . . . . ?
Zn3 N4 C52 C53 -26.3(5) . . . . ?
Zn3 N4 C52 C57 154.5(2) . . . . ?
O1 C1 C2 C3 29.6(5) . . . . ?
O1 C1 C2 C8 -151.0(3) . . . . ?
O2 C1 C2 C3 -148.7(3) . . . . ?
O2 C1 C2 C8 30.7(5) . . . . ?
O5 C13 C14 C15 135.7(3) . . . . ?
O5 C13 C14 C20 -43.3(4) . . . . ?
O6 C13 C14 C15 -42.5(4) . . . . ?
O6 C13 C14 C20 138.5(3) . . . . ?
O9 C25 C26 C27 40.8(9) . . . . ?
O9 C25 C26 C28B -140.1(7) . . . . ?
O10 C25 C26 C27 -128.6(8) . . . . ?
O10 C25 C26 C28B 50.6(9) . . . . ?
N1 C33 C46 C47 82.1(4) . . . . ?
N1 C35 C36 C37 176.7(4) . . . . ?
N2 C33 C46 C47 -99.4(4) . . . . ?
N2 C34 C35 N1 1.2(3) . . . . ?
N2 C34 C35 C36 179.0(3) . . . . ?
N2 C34 C39 C38 -178.4(4) . . . . ?
N2 C40 C41 C42 160.0(4) . . . . ?
N2 C40 C41 C45 -23.5(6) . . . . ?
N3 C44 C45 C41 -0.3(10) . . . . ?
N4 C52 C53 C54 -178.7(4) . . . . ?
N4 C52 C57 N5 2.3(4) . . . . ?
N4 C52 C57 C56 -179.3(3) . . . . ?
N5 C58 C59 C63 -153.7(5) . . . . ?
N5 C58 C59 C60 2.2(13) . . . . ?
N5 C58 C59 C60B 42.7(9) . . . . ?
N6 C62 C63 C59 -0.7(13) . . . . ?
C1 C2 C3 C4 175.0(3) . . . . ?
C1 C2 C8 C7 -173.6(3) . . . . ?
C1 C2 C8 C9 11.0(6) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C8 C9 C10 177.1(5) . . . . ?
C3 C2 C8 C7 5.8(5) . . . . ?
C3 C2 C8 C9 -169.6(4) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
C3 C4 C5 C7 4.3(5) . . . . ?
C4 C5 C6 O3 -14.8(5) . . . . ?
C4 C5 C6 O4 166.0(3) . . . . ?
C4 C5 C7 C8 -2.7(5) . . . . ?
C4 C5 C7 C12 172.8(4) . . . . ?
C5 C7 C8 C2 -2.2(5) . . . . ?
C5 C7 C8 C9 173.4(4) . . . . ?
C5 C7 C12 C11 -174.9(6) . . . . ?
C6 C5 C7 C8 177.9(3) . . . . ?
C6 C5 C7 C12 -6.6(6) . . . . ?
C7 C5 C6 O3 164.6(3) . . . . ?
C7 C5 C6 O4 -14.6(5) . . . . ?
C7 C8 C9 C10 1.6(7) . . . . ?
C8 C2 C3 C4 -4.5(5) . . . . ?
C8 C7 C12 C11 0.7(9) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
C9 C10 C11 C12 -2.6(12) . . . . ?
C10 C11 C12 C7 1.8(12) . . . . ?
C12 C7 C8 C2 -178.0(4) . . . . ?
C12 C7 C8 C9 -2.3(6) . . . . ?
C13 C14 C15 C16 -174.6(3) . . . . ?
C13 C14 C20 C19 174.9(3) . . . . ?
C13 C14 C20 C21 -8.5(5) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C14 C20 C21 C22 -176.7(3) . . . . ?
C15 C14 C20 C19 -4.0(4) . . . . ?
C15 C14 C20 C21 172.6(3) . . . . ?
C15 C16 C17 C18 173.5(3) . . . . ?
C15 C16 C17 C19 -3.0(5) . . . . ?
C16 C17 C18 O7 -142.1(3) . . . . ?
C16 C17 C18 O8 36.7(4) . . . . ?
C16 C17 C19 C20 3.3(5) . . . . ?
C16 C17 C19 C24 -173.3(3) . . . . ?
C17 C19 C20 C14 0.2(4) . . . . ?
C17 C19 C20 C21 -176.5(3) . . . . ?
C17 C19 C24 C23 175.9(4) . . . . ?
C18 C17 C19 C20 -173.0(3) . . . . ?
C18 C17 C19 C24 10.5(5) . . . . ?
C19 C17 C18 O7 34.3(5) . . . . ?
C19 C17 C18 O8 -146.9(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C14 C15 C16 4.5(5) . . . . ?
C20 C19 C24 C23 -0.6(5) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C19 0.9(6) . . . . ?
C24 C19 C20 C14 176.9(3) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C25 C26 C27 C28 -173.5(8) . . . . ?
C25 C26 C27 C32 6.9(12) . . . . ?
C25 C26 C28B C27B 175.8(8) . . . . ?
C26 C27 C28 C26B -4.2(13) . . . . ?
C26 C27 C28 C29 179.8(8) . . . . ?
C26 C27 C32 C31 177.4(8) . . . . ?
C27 C26 C28B C27B -5.0(14) . . . . ?
C27 C28 C26B C27B -1.2(16) . . . . ?
C27 C28 C29 C30 2.1(13) . . . . ?
C28 C27 C32 C31 -2.3(13) . . . . ?
C28 C26B C27B C28B 3.6(16) . . . . ?
C28 C29 C30 C31 -1.0(12) . . . . ?
C26B C28 C29 C30 -173.7(9) . . . . ?
C26B C27B C28B C26 -0.4(14) . . . . ?
C28B C26 C27 C28 7.4(12) . . . . ?
C28B C26 C27 C32 -172.2(8) . . . . ?
C29 C28 C26B C27B 174.7(10) . . . . ?
C29 C30 C31 C32 -1.8(12) . . . . ?
C30 C31 C32 C27 3.4(12) . . . . ?
C32 C27 C28 C26B 175.5(9) . . . . ?
C32 C27 C28 C29 -0.5(13) . . . . ?
C33 N1 C35 C34 -0.4(3) . . . . ?
C33 N1 C35 C36 -177.9(4) . . . . ?
C33 N2 C34 C35 -1.5(3) . . . . ?
C33 N2 C34 C39 177.3(4) . . . . ?
C33 N2 C40 C41 -83.5(4) . . . . ?
C33 C46 C47 C48 -175.7(3) . . . . ?
C34 N2 C33 N1 1.3(4) . . . . ?
C34 N2 C33 C46 -177.4(3) . . . . ?
C34 N2 C40 C41 100.7(4) . . . . ?
C34 C35 C36 C37 -0.6(6) . . . . ?
C35 N1 C33 N2 -0.5(4) . . . . ?
C35 N1 C33 C46 178.2(3) . . . . ?
C35 C34 C39 C38 0.2(6) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C36 C37 C38 C39 -0.7(8) . . . . ?
C37 C38 C39 C34 0.2(7) . . . . ?
C39 C34 C35 N1 -177.7(3) . . . . ?
C39 C34 C35 C36 0.0(5) . . . . ?
C40 N2 C33 N1 -175.1(3) . . . . ?
C40 N2 C33 C46 6.1(5) . . . . ?
C40 N2 C34 C35 175.0(3) . . . . ?
C40 N2 C34 C39 -6.3(6) . . . . ?
C40 C41 C42 C43 177.1(5) . . . . ?
C40 C41 C45 C44 -177.2(5) . . . . ?
C41 C42 C43 N3 1.0(9) . . . . ?
C42 C41 C45 C44 -0.6(7) . . . . ?
C43 N3 C44 C45 1.5(10) . . . . ?
C44 N3 C43 C42 -1.9(10) . . . . ?
C45 C41 C42 C43 0.3(7) . . . . ?
C46 C47 C48 C49 177.1(4) . . . . ?
C47 C48 C49 C50 -176.5(4) . . . . ?
C48 C49 C50 C51 -177.3(4) . . . . ?
C49 C50 C51 N4 87.6(4) . . . . ?
C49 C50 C51 N5 -86.6(4) . . . . ?
C51 N4 C52 C53 176.3(4) . . . . ?
C51 N4 C52 C57 -2.8(4) . . . . ?
C51 N5 C57 C52 -0.9(4) . . . . ?
C51 N5 C57 C56 -179.1(4) . . . . ?
C51 N5 C58 C59 98.5(4) . . . . ?
C52 N4 C51 N5 2.3(4) . . . . ?
C52 N4 C51 C50 -172.5(3) . . . . ?
C52 C53 C54 C55 -2.0(6) . . . . ?
C53 C52 C57 N5 -177.0(3) . . . . ?
C53 C52 C57 C56 1.4(5) . . . . ?
C53 C54 C55 C56 1.9(7) . . . . ?
C54 C55 C56 C57 -0.1(7) . . . . ?
C55 C56 C57 N5 176.4(4) . . . . ?
C55 C56 C57 C52 -1.6(6) . . . . ?
C57 N5 C51 N4 -0.9(4) . . . . ?
C57 N5 C51 C50 173.9(3) . . . . ?
C57 N5 C58 C59 -80.1(5) . . . . ?
C57 C52 C53 C54 0.3(5) . . . . ?
C58 N5 C51 N4 -179.7(3) . . . . ?
C58 N5 C51 C50 -4.9(5) . . . . ?
C58 N5 C57 C52 177.9(3) . . . . ?
C58 N5 C57 C56 -0.2(6) . . . . ?
C58 C59 C63 C62 -179.5(6) . . . . ?
C58 C59 C60 C61 179.8(10) . . . . ?
C58 C59 C60B C61B 179.0(7) . . . . ?
C59 C60 C61 N6 2(2) . . . . ?
C59 C60B C61B N6 0.6(15) . . . . ?
C62 N6 C61 C60 19.6(17) . . . . ?
C62 N6 C61B C60B -15.4(13) . . . . ?
C63 C59 C60 C61 -22.0(18) . . . . ?
C63 C59 C60B C61B 14.3(13) . . . . ?
C60 C59 C63 C62 21.7(14) . . . . ?
C61 N6 C62 C63 -20.9(14) . . . . ?
C60B C59 C63 C62 -14.8(12) . . . . ?
C61B N6 C62 C63 15.7(12) . . . . ?
