#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:01:57 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127265.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_7127265
loop_
_publ_author_name
'Li, Chuan-Ping'
'Long, Wei-Wei'
'Lei, Zhen'
'Guo, Ling'
'Xie, Ming-Jun'
'Lü, Jian'
'Zhu, Xian-Dong'
_publ_section_title
;
 Anionic metal-organic framework as a unique turn-on fluorescent chemical
 sensor for ultra-sensitive detection of antibiotics.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12403
_journal_page_last               12406
_journal_paper_doi               10.1039/d0cc05175f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C104 H80 N4 O64 Zn12, 2(H13 O6.5 Zn)'
_chemical_formula_sum            'C104 H106 N4 O77 Zn14'
_chemical_formula_weight         3559.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.080(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.1643(14)
_cell_length_b                   16.4288(10)
_cell_length_c                   23.8287(15)
_cell_measurement_reflns_used    17042
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      72.577
_cell_measurement_theta_min      2.652
_cell_volume                     8664.3(9)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            336036
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.577
_diffrn_reflns_theta_min         2.652
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.254
_refine_diff_density_min         -2.986
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         17042
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0776P)²+107.9775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16641
_reflns_number_total             17042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05175f2.cif
_cod_data_source_block           FCS-3
_cod_depositor_comments          'Adding full bibliography for 7127265.cif.'
_cod_database_code               7127265
_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   0.767
_shelx_estimated_absorpt_t_min   0.604
_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) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O28(0.5) H28A(0.5) H28B(0.5)
4.a Rotating group:
 O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB), O10W(H10A,H10B), O11W(H11A,
 H11B), O12W(H12A,H12B), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB),
 O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB), O28(H28A,H28B)
4.b Ternary CH refined with riding coordinates:
 O26(H26), O25(H25)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B), C44(H44A,H44B), C55(H55A,H55B)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C14(H14), C16(H16), C19(H19), C21(H21), C27(H27),
 C28(H28), C29(H29), C31(H31), C34(H34), C40(H40), C41(H41), C45(H45), C48(H48),
  C50(H50), C52(H52), C56(H56)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.66893(3) 0.33870(4) 1.16139(3) 0.01043(15) Uani 1 1 d . . . . .
Zn2 Zn 0.74706(3) 0.16695(4) 1.14485(3) 0.01097(15) Uani 1 1 d . . . . .
Zn3 Zn 0.82263(3) 0.34066(4) 1.14995(3) 0.00952(15) Uani 1 1 d . . . . .
Zn5 Zn 0.77159(3) 0.84547(4) 0.64744(3) 0.01220(15) Uani 1 1 d . . . . .
Zn6 Zn 0.84933(3) 0.66984(4) 0.65350(3) 0.01223(15) Uani 1 1 d . . . . .
Zn4 Zn 0.69478(3) 0.66981(4) 0.66458(3) 0.01248(15) Uani 1 1 d . . . . .
O1 O 0.67320(18) 0.4536(2) 1.18109(16) 0.0177(8) Uani 1 1 d . . . . .
O2 O 0.6639(2) 0.4655(3) 1.08939(17) 0.0307(10) Uani 1 1 d . . . . .
O3 O 0.67133(17) 0.6905(2) 1.30359(15) 0.0162(7) Uani 1 1 d . . . . .
O4 O 0.66975(18) 0.8152(2) 1.26859(14) 0.0160(7) Uani 1 1 d . . . . .
O5 O 0.4734(2) 0.8447(4) 1.12802(19) 0.0403(13) Uani 1 1 d . . . . .
O6 O 0.39194(17) 0.7809(2) 1.09318(16) 0.0189(8) Uani 1 1 d . . . . .
O7 O 0.4670(2) 0.6243(3) 0.87227(19) 0.0355(12) Uani 1 1 d . U . . .
O7W O 0.69126(19) 0.8645(3) 0.59969(19) 0.0277(9) Uani 1 1 d . . . . .
H7WA H 0.692418 0.840306 0.566432 0.042 Uiso 1 1 d R U . . .
H7WB H 0.687505 0.916820 0.590915 0.042 Uiso 1 1 d R U . . .
O26 O 0.74134(15) 0.2921(2) 1.12934(13) 0.0093(6) Uani 1 1 d . . . . .
H26 H 0.735198 0.298094 1.087662 0.014 Uiso 1 1 calc R U . . .
O8 O 0.39339(18) 0.7114(2) 0.88799(16) 0.0209(8) Uani 1 1 d . . . . .
O8W O 0.82233(17) 0.8522(2) 0.57551(15) 0.0166(8) Uani 1 1 d . . . . .
H8WA H 0.855816 0.824884 0.581239 0.025 Uiso 1 1 d R U . . .
H8WB H 0.834126 0.902297 0.570632 0.025 Uiso 1 1 d R U . . .
O9 O 0.6526(3) 1.0326(3) 0.9334(2) 0.0538(18) Uani 1 1 d . U . . .
O9W O 0.7821(2) 0.9690(3) 0.6582(2) 0.0358(11) Uani 1 1 d . . . . .
H9WA H 0.811126 1.004173 0.641739 0.054 Uiso 1 1 d R U . . .
H9WB H 0.759979 1.005843 0.680980 0.054 Uiso 1 1 d R U . . .
O10 O 0.66032(19) 1.0525(2) 0.84191(16) 0.0203(8) Uani 1 1 d . . . . .
O10W O 0.6699(2) 0.1501(3) 1.0932(2) 0.0345(11) Uani 1 1 d . . . . .
H10A H 0.636660 0.167738 1.109714 0.052 Uiso 1 1 d R U . . .
H10B H 0.662173 0.096705 1.088004 0.052 Uiso 1 1 d R U . . .
O11 O 0.68724(18) 0.5536(2) 0.67700(16) 0.0188(8) Uani 1 1 d . . . . .
O11W O 0.7553(2) 0.0429(3) 1.15908(19) 0.0308(10) Uani 1 1 d . . . . .
H11A H 0.757060 0.014827 1.126861 0.046 Uiso 1 1 d R U . . .
H11B H 0.721819 0.022970 1.173544 0.046 Uiso 1 1 d R U . . .
O12 O 0.6817(3) 0.5386(3) 0.58499(19) 0.0432(14) Uani 1 1 d . . . . .
O12W O 0.80315(17) 0.1545(2) 1.07640(15) 0.0153(7) Uani 1 1 d . . . . .
H12A H 0.826669 0.196866 1.075038 0.023 Uiso 1 1 d R U . . .
H12B H 0.781192 0.156242 1.044971 0.023 Uiso 1 1 d R U . . .
O13 O 0.6961(2) 0.7079(2) 0.74249(16) 0.0286(10) Uani 1 1 d . . . . .
O14 O 0.7234(2) 0.8340(2) 0.71998(16) 0.0214(9) Uani 1 1 d . U . . .
O15 O 0.64692(18) 0.3251(2) 0.80184(15) 0.0182(8) Uani 1 1 d . . . . .
O16 O 0.64052(19) 0.1997(2) 0.76637(15) 0.0213(8) Uani 1 1 d . . . . .
O17 O 0.4418(2) 0.3577(3) 0.3648(2) 0.0356(12) Uani 1 1 d . . . . .
O18 O 0.36543(17) 0.2790(2) 0.38729(17) 0.0205(8) Uani 1 1 d . . . . .
O19 O 0.37320(17) 0.2113(2) 0.59616(16) 0.0176(8) Uani 1 1 d . . . . .
O20 O 0.44950(19) 0.1264(3) 0.61592(18) 0.0264(9) Uani 1 1 d . . . . .
O21 O 0.6781(2) -0.0229(2) 0.44123(16) 0.0234(9) Uani 1 1 d . . . . .
O22 O 0.67907(18) -0.0426(2) 0.34892(15) 0.0174(8) Uani 1 1 d . . . . .
O23 O 0.66064(19) 0.2968(2) 0.23845(15) 0.0194(8) Uani 1 1 d . . . . .
O24 O 0.70159(19) 0.1766(2) 0.21923(15) 0.0177(8) Uani 1 1 d . . . . .
O25 O 0.76711(16) 0.7181(2) 0.63242(14) 0.0116(7) Uani 1 1 d . . . . .
H25 H 0.761107 0.711678 0.590767 0.017 Uiso 1 1 calc R U . . .
N1 N 0.61299(19) 0.2615(3) 0.50208(16) 0.0121(8) Uani 1 1 d . . . . .
N2 N 0.63763(19) 0.7439(3) 1.00306(17) 0.0129(8) Uani 1 1 d . . . . .
C5 C 0.6680(2) 0.4968(3) 1.1367(2) 0.0141(10) Uani 1 1 d . . . . .
C6 C 0.6706(2) 0.9182(3) 0.8752(2) 0.0130(10) Uani 1 1 d . . . A -1
C7 C 0.7058(2) 0.7823(3) 0.7537(2) 0.0159(10) Uani 1 1 d . . . . .
C8 C 0.6703(2) 0.7770(3) 1.0527(2) 0.0124(10) Uani 1 1 d . . . . .
H8A H 0.652452 0.830247 1.061973 0.015 Uiso 1 1 calc R U . . .
H8B H 0.712859 0.786573 1.043811 0.015 Uiso 1 1 calc R U . . .
C9 C 0.6681(2) 0.5874(3) 1.1440(2) 0.0116(9) Uani 1 1 d . . . . .
C10 C 0.5420(2) 0.7136(3) 0.9523(2) 0.0155(10) Uani 1 1 d . . . . .
H10 H 0.562606 0.692738 0.921490 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6602(3) 1.0072(3) 0.8851(2) 0.0225(12) Uani 1 1 d . . . . .
C12 C 0.6686(2) 0.6210(3) 1.1973(2) 0.0112(9) Uani 1 1 d . . . . .
H12 H 0.669454 0.586460 1.229332 0.013 Uiso 1 1 calc R U . . .
C13 C 0.6678(2) 0.7049(3) 1.20442(19) 0.0109(9) Uani 1 1 d . . . . .
C14 C 0.6686(2) 0.7553(3) 1.1573(2) 0.0127(10) Uani 1 1 d . . . . .
H14 H 0.668734 0.812701 1.161868 0.015 Uiso 1 1 calc R U . . .
C15 C 0.6469(2) 0.3089(3) 0.7025(2) 0.0134(10) Uani 1 1 d . . . . .
C16 C 0.6682(2) 0.6379(3) 1.0970(2) 0.0114(9) Uani 1 1 d . . . . .
H16 H 0.667729 0.614792 1.060453 0.014 Uiso 1 1 calc R U . . .
C17 C 0.6695(2) 0.7384(3) 1.2624(2) 0.0121(10) Uani 1 1 d . . . . .
C18 C 0.5753(2) 0.7441(3) 0.9998(2) 0.0129(10) Uani 1 1 d . . . . .
C19 C 0.5427(2) 0.7722(3) 1.0451(2) 0.0146(10) Uani 1 1 d . . . . .
H19 H 0.563838 0.791872 1.078022 0.018 Uiso 1 1 calc R U . . .
C20 C 0.4800(2) 0.7714(3) 1.0422(2) 0.0158(10) Uani 1 1 d . . . . .
C21 C 0.4478(2) 0.7429(3) 0.9947(2) 0.0167(10) Uani 1 1 d . . . . .
H21 H 0.404879 0.743340 0.992689 0.020 Uiso 1 1 calc R U . . .
C22 C 0.4791(2) 0.7139(3) 0.9503(2) 0.0165(10) Uani 1 1 d . . . . .
C23 C 0.4455(2) 0.6795(4) 0.8994(2) 0.0162(11) Uani 1 1 d . . . . .
C24 C 0.4474(2) 0.8023(4) 1.0913(2) 0.0174(11) Uani 1 1 d . . . . .
C25 C 0.6713(2) 0.7168(3) 0.9560(2) 0.0115(9) Uani 1 1 d . . . . .
H25A H 0.652039 0.666880 0.940095 0.014 Uiso 1 1 calc R U . . .
H25B H 0.712786 0.702381 0.969882 0.014 Uiso 1 1 calc R U . . .
C26 C 0.6750(2) 0.7797(3) 0.9091(2) 0.0115(9) Uani 1 1 d . . . . .
C27 C 0.6886(2) 0.7536(3) 0.8553(2) 0.0129(10) Uani 1 1 d . . . . .
H27 H 0.694090 0.697214 0.848277 0.015 Uiso 1 1 calc R U . . .
C28 C 0.6655(2) 0.8615(3) 0.9184(2) 0.0106(9) Uani 1 1 d . . . . .
H28 H 0.655330 0.879493 0.954632 0.013 Uiso 1 1 calc R U . A .
C29 C 0.6853(2) 0.8920(3) 0.8224(2) 0.0111(9) Uani 1 1 d . . . . .
H29 H 0.689446 0.930348 0.793023 0.013 Uiso 1 1 calc R U . A .
C30 C 0.6691(2) 0.7219(3) 1.1036(2) 0.0110(9) Uani 1 1 d . . . . .
C31 C 0.6583(2) 0.3911(3) 0.6952(2) 0.0136(10) Uani 1 1 d . . . . .
H31 H 0.661944 0.426294 0.726810 0.016 Uiso 1 1 calc R U . . .
C32 C 0.6645(2) 0.4221(3) 0.6412(2) 0.0139(10) Uani 1 1 d . . . . .
C33 C 0.6940(2) 0.8090(3) 0.8123(2) 0.0121(10) Uani 1 1 d . . . . .
C34 C 0.6599(2) 0.3698(3) 0.5949(2) 0.0128(10) Uani 1 1 d . . . . .
H34 H 0.664609 0.390830 0.558247 0.015 Uiso 1 1 calc R U . . .
C35 C 0.6789(3) 0.5100(3) 0.6331(2) 0.0183(11) Uani 1 1 d . . . . .
C36 C 0.6443(2) 0.2757(3) 0.7608(2) 0.0155(10) Uani 1 1 d . . . . .
C37 C 0.4189(3) 0.3064(4) 0.3953(2) 0.0182(11) Uani 1 1 d . . . . .
C38 C 0.6791(2) 0.2261(3) 0.2519(2) 0.0126(10) Uani 1 1 d . . . . .
C39 C 0.6731(2) 0.2003(3) 0.3121(2) 0.0122(10) Uani 1 1 d . . . . .
C40 C 0.6794(2) 0.1181(3) 0.3253(2) 0.0106(9) Uani 1 1 d . . . . .
H40 H 0.688862 0.080149 0.296942 0.013 Uiso 1 1 calc R U . . .
C41 C 0.6599(2) 0.1478(3) 0.4214(2) 0.0096(9) Uani 1 1 d . . . . .
H41 H 0.655089 0.129410 0.458649 0.012 Uiso 1 1 calc R U . . .
C42 C 0.6719(2) 0.0916(3) 0.3796(2) 0.0098(9) Uani 1 1 d . . . . .
C43 C 0.6550(2) 0.2308(3) 0.4092(2) 0.0105(9) Uani 1 1 d . . . . .
C44 C 0.6454(2) 0.2928(3) 0.45524(19) 0.0117(9) Uani 1 1 d . . . . .
H44A H 0.685253 0.313100 0.469734 0.014 Uiso 1 1 calc R U . . .
H44B H 0.622642 0.339585 0.438658 0.014 Uiso 1 1 calc R U . . .
C45 C 0.6613(2) 0.2570(3) 0.3538(2) 0.0118(9) Uani 1 1 d . . . . .
H45 H 0.657419 0.313139 0.344682 0.014 Uiso 1 1 calc R U . . .
C46 C 0.6773(2) 0.0019(3) 0.3923(2) 0.0140(10) Uani 1 1 d . . . . .
C47 C 0.5508(2) 0.2540(3) 0.4980(2) 0.0104(9) Uani 1 1 d . . . . .
C48 C 0.5195(2) 0.2216(3) 0.5422(2) 0.0149(10) Uani 1 1 d . . . . .
H48 H 0.541380 0.202432 0.574931 0.018 Uiso 1 1 calc R U . . .
C49 C 0.4565(2) 0.2169(3) 0.5388(2) 0.0150(10) Uani 1 1 d . . . . .
C50 C 0.4229(2) 0.2441(3) 0.4914(2) 0.0147(10) Uani 1 1 d . . . . .
H50 H 0.380024 0.241439 0.489517 0.018 Uiso 1 1 calc R U . . .
C51 C 0.4541(2) 0.2753(3) 0.4466(2) 0.0145(10) Uani 1 1 d . . . . .
C52 C 0.5168(2) 0.2802(3) 0.4498(2) 0.0119(9) Uani 1 1 d . . . . .
H52 H 0.537057 0.301596 0.418882 0.014 Uiso 1 1 calc R U . . .
C53 C 0.6485(2) 0.2871(3) 0.6020(2) 0.0127(10) Uani 1 1 d . . . . .
C54 C 0.4254(2) 0.1817(3) 0.5875(2) 0.0164(10) Uani 1 1 d . . . . .
C55 C 0.6472(2) 0.2305(3) 0.5516(2) 0.0130(10) Uani 1 1 d . . . . .
H55A H 0.689219 0.219970 0.541578 0.016 Uiso 1 1 calc R U . . .
H55B H 0.629441 0.177859 0.562464 0.016 Uiso 1 1 calc R U . . .
C56 C 0.6418(2) 0.2571(3) 0.6559(2) 0.0148(10) Uani 1 1 d . . . . .
H56 H 0.633579 0.200914 0.661106 0.018 Uiso 1 1 calc R U . . .
Zn7 Zn 0.54583(4) 0.48252(6) 0.28901(4) 0.0320(2) Uani 1 1 d . . . . .
O1W O 0.5437(2) 0.5046(3) 0.2038(2) 0.0374(11) Uani 1 1 d . . . . .
H1WA H 0.537650 0.458650 0.184824 0.056 Uiso 1 1 d R U . . .
H1WB H 0.579755 0.520733 0.193827 0.056 Uiso 1 1 d R U . . .
O2W O 0.4495(2) 0.4814(3) 0.2841(2) 0.0367(11) Uani 1 1 d . . . . .
H2WA H 0.435389 0.441851 0.305319 0.055 Uiso 1 1 d R U . . .
H2WB H 0.435399 0.468322 0.249587 0.055 Uiso 1 1 d R U . . .
O3W O 0.5547(3) 0.6072(3) 0.3086(2) 0.0444(13) Uani 1 1 d . . . . .
H3WA H 0.593230 0.622724 0.307849 0.067 Uiso 1 1 d R U . . .
H3WB H 0.545824 0.616851 0.344210 0.067 Uiso 1 1 d R U . . .
O4W O 0.5464(2) 0.3558(3) 0.2732(2) 0.0380(11) Uani 1 1 d . . . B 1
H4WA H 0.581627 0.332147 0.248380 0.057 Uiso 1 1 d R U . B 1
H4WB H 0.550910 0.371268 0.308483 0.057 Uiso 1 1 d R U . B 1
O5W O 0.6406(2) 0.4681(3) 0.2926(2) 0.0393(12) Uani 1 1 d . . . . .
H5WA H 0.654686 0.480069 0.259589 0.059 Uiso 1 1 d R U . . .
H5WB H 0.657961 0.504433 0.315520 0.059 Uiso 1 1 d R U . . .
O6W O 0.5415(3) 0.4550(4) 0.3731(2) 0.0488(14) Uani 1 1 d . . . . .
H6WA H 0.517828 0.413088 0.376861 0.073 Uiso 1 1 d R U . . .
H6WB H 0.523476 0.494526 0.390112 0.073 Uiso 1 1 d R U . . .
O28 O 0.4919(3) 0.3746(5) 0.2917(3) 0.0171(15) Uani 0.5 1 d . U P B -1
H28A H 0.467347 0.361833 0.321151 0.026 Uiso 0.5 1 d R U P B -1
H28B H 0.513153 0.327507 0.284551 0.026 Uiso 0.5 1 d R U P B -1
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
O1 Zn1 O26 116.15(16) . . ?
O1 Zn1 O8 125.38(17) . 3_667 ?
O1 Zn1 O23 96.85(16) . 1_556 ?
O26 Zn1 O23 110.05(15) . 1_556 ?
O8 Zn1 O26 99.66(16) 3_667 . ?
O8 Zn1 O23 108.39(17) 3_667 1_556 ?
O26 Zn2 O3 88.01(14) . 2_647 ?
O26 Zn2 O12W 89.52(14) . . ?
O26 Zn2 O24 92.76(13) . 1_556 ?
O10W Zn2 O3 176.95(19) . 2_647 ?
O10W Zn2 O26 89.23(17) . . ?
O10W Zn2 O11W 91.6(2) . . ?
O10W Zn2 O12W 91.71(18) . . ?
O10W Zn2 O24 95.37(18) . 1_556 ?
O11W Zn2 O3 91.11(17) . 2_647 ?
O11W Zn2 O26 178.21(17) . . ?
O11W Zn2 O12W 88.88(17) . . ?
O11W Zn2 O24 88.73(16) . 1_556 ?
O12W Zn2 O3 86.97(14) . 2_647 ?
O24 Zn2 O3 86.06(15) 1_556 2_647 ?
O24 Zn2 O12W 172.59(16) 1_556 . ?
O4 Zn3 O26 100.59(15) 2_647 . ?
O19 Zn3 O4 122.04(16) 4_666 2_647 ?
O19 Zn3 O26 101.88(15) 4_666 . ?
O22 Zn3 O4 101.40(15) 2_656 2_647 ?
O22 Zn3 O26 112.51(16) 2_656 . ?
O22 Zn3 O19 117.42(16) 2_656 4_666 ?
O7W Zn5 O8W 91.47(17) . . ?
O7W Zn5 O14 90.33(18) . . ?
O7W Zn5 O15 178.69(17) . 2_656 ?
O7W Zn5 O25 91.43(16) . . ?
O8W Zn5 O15 89.80(15) . 2_656 ?
O8W Zn5 O25 86.39(14) . . ?
O9W Zn5 O7W 90.47(19) . . ?
O9W Zn5 O8W 89.29(18) . . ?
O9W Zn5 O14 92.58(18) . . ?
O9W Zn5 O15 89.84(18) . 2_656 ?
O9W Zn5 O25 175.32(18) . . ?
O14 Zn5 O8W 177.39(15) . . ?
O14 Zn5 O15 88.38(16) . 2_656 ?
O14 Zn5 O25 91.68(14) . . ?
O25 Zn5 O15 88.35(14) . 2_656 ?
O6 Zn6 O10 121.00(16) 4_675 2_646 ?
O6 Zn6 O16 125.42(18) 4_675 2_656 ?
O6 Zn6 O25 96.91(15) 4_675 . ?
O10 Zn6 O16 101.49(17) 2_646 2_656 ?
O10 Zn6 O25 107.59(16) 2_646 . ?
O16 Zn6 O25 101.36(15) 2_656 . ?
O11 Zn4 O13 99.63(17) . . ?
O11 Zn4 O18 117.22(16) . 3_666 ?
O11 Zn4 O25 122.12(16) . . ?
O13 Zn4 O18 115.83(19) . 3_666 ?
O13 Zn4 O25 105.51(17) . . ?
O18 Zn4 O25 97.00(16) 3_666 . ?
C5 O1 Zn1 109.8(3) . . ?
C17 O3 Zn2 123.1(3) . 2_657 ?
C17 O4 Zn3 108.8(3) . 2_657 ?
C24 O6 Zn6 114.7(4) . 4_576 ?
Zn5 O7W H7WA 110.8 . . ?
Zn5 O7W H7WB 109.9 . . ?
H7WA O7W H7WB 103.3 . . ?
Zn1 O26 Zn2 110.89(15) . . ?
Zn1 O26 Zn3 119.35(16) . . ?
Zn1 O26 H26 106.0 . . ?
Zn2 O26 H26 106.0 . . ?
Zn3 O26 Zn2 107.61(15) . . ?
Zn3 O26 H26 106.0 . . ?
C23 O8 Zn1 123.8(4) . 3_667 ?
Zn5 O8W H8WA 109.4 . . ?
Zn5 O8W H8WB 109.6 . . ?
H8WA O8W H8WB 104.4 . . ?
Zn5 O9W H9WA 127.9 . . ?
Zn5 O9W H9WB 129.2 . . ?
H9WA O9W H9WB 103.0 . . ?
C11 O10 Zn6 122.1(4) . 2_656 ?
Zn2 O10W H10A 111.5 . . ?
Zn2 O10W H10B 111.0 . . ?
H10A O10W H10B 102.7 . . ?
C35 O11 Zn4 115.9(3) . . ?
Zn2 O11W H11A 111.9 . . ?
Zn2 O11W H11B 110.7 . . ?
H11A O11W H11B 102.5 . . ?
Zn2 O12W H12A 109.2 . . ?
Zn2 O12W H12B 109.6 . . ?
H12A O12W H12B 104.4 . . ?
C7 O13 Zn4 120.2(3) . . ?
C7 O14 Zn5 141.9(4) . . ?
C36 O15 Zn5 122.5(4) . 2_646 ?
C36 O16 Zn6 110.1(3) . 2_646 ?
C37 O17 H28A 140.1 . . ?
C37 O18 Zn4 122.7(4) . 3_666 ?
C54 O19 Zn3 119.7(3) . 4_565 ?
C46 O22 Zn3 124.3(3) . 2_646 ?
C38 O23 Zn1 120.5(3) . 1_554 ?
C38 O24 Zn2 143.5(3) . 1_554 ?
Zn5 O25 H25 105.9 . . ?
Zn6 O25 Zn5 108.10(16) . . ?
Zn6 O25 H25 105.9 . . ?
Zn4 O25 Zn5 111.18(16) . . ?
Zn4 O25 Zn6 118.90(17) . . ?
Zn4 O25 H25 105.9 . . ?
C44 N1 C55 119.3(4) . . ?
C47 N1 C44 120.7(4) . . ?
C47 N1 C55 119.8(4) . . ?
C18 N2 C8 119.8(4) . . ?
C18 N2 C25 120.8(4) . . ?
C25 N2 C8 119.2(4) . . ?
O1 C5 C9 117.2(4) . . ?
O2 C5 O1 121.5(5) . . ?
O2 C5 C9 121.3(5) . . ?
C28 C6 C11 120.9(5) . . ?
C29 C6 C11 119.4(5) . . ?
C29 C6 C28 119.6(5) . . ?
O13 C7 C33 116.2(5) . . ?
O14 C7 O13 125.2(5) . . ?
O14 C7 C33 118.6(5) . . ?
N2 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
N2 C8 C30 113.4(4) . . ?
H8A C8 H8B 107.7 . . ?
C30 C8 H8A 108.9 . . ?
C30 C8 H8B 108.9 . . ?
C12 C9 C5 120.3(4) . . ?
C12 C9 C16 120.0(5) . . ?
C16 C9 C5 119.8(4) . . ?
C18 C10 H10 119.8 . . ?
C22 C10 H10 119.8 . . ?
C22 C10 C18 120.4(5) . . ?
O9 C11 O10 124.0(5) . . ?
O9 C11 C6 120.1(5) . . ?
O10 C11 C6 115.9(5) . . ?
C9 C12 H12 119.7 . . ?
C9 C12 C13 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 C17 118.8(4) . . ?
C14 C13 C17 121.8(5) . . ?
C13 C14 H14 119.8 . . ?
C30 C14 C13 120.5(5) . . ?
C30 C14 H14 119.8 . . ?
C31 C15 C36 119.3(4) . . ?
C31 C15 C56 120.0(5) . . ?
C56 C15 C36 120.6(5) . . ?
C9 C16 H16 120.0 . . ?
C30 C16 C9 120.0(4) . . ?
C30 C16 H16 120.0 . . ?
O3 C17 O4 122.0(5) . . ?
O3 C17 C13 119.5(5) . . ?
O4 C17 C13 118.5(4) . . ?
N2 C18 C10 121.6(5) . . ?
N2 C18 C19 120.9(5) . . ?
C19 C18 C10 117.5(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C24 118.8(5) . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 C24 120.3(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 H21 120.5 . . ?
C10 C22 C23 118.7(5) . . ?
C21 C22 C10 121.3(5) . . ?
C21 C22 C23 120.0(5) . . ?
O7 C23 O8 124.2(5) . . ?
O7 C23 C22 121.0(5) . . ?
O8 C23 C22 114.8(5) . . ?
O5 C24 O6 122.8(5) . . ?
O5 C24 C20 121.3(5) . . ?
O6 C24 C20 115.9(5) . . ?
N2 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
N2 C25 C26 114.1(4) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C27 C26 C25 119.0(4) . . ?
C28 C26 C25 121.7(4) . . ?
C28 C26 C27 119.2(4) . . ?
C26 C27 H27 119.7 . . ?
C33 C27 C26 120.6(5) . . ?
C33 C27 H27 119.7 . . ?
C6 C28 H28 119.7 . . ?
C26 C28 C6 120.7(4) . . ?
C26 C28 H28 119.7 . . ?
C6 C29 H29 120.0 . . ?
C6 C29 C33 120.1(5) . . ?
C33 C29 H29 120.0 . . ?
C14 C30 C8 120.1(4) . . ?
C16 C30 C8 120.2(4) . . ?
C16 C30 C14 119.6(4) . . ?
C15 C31 H31 120.0 . . ?
C15 C31 C32 119.9(5) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C34 119.7(5) . . ?
C31 C32 C35 120.3(5) . . ?
C34 C32 C35 119.9(5) . . ?
C27 C33 C7 121.6(5) . . ?
C27 C33 C29 119.7(4) . . ?
C29 C33 C7 118.5(5) . . ?
C32 C34 H34 119.7 . . ?
C53 C34 C32 120.6(5) . . ?
C53 C34 H34 119.7 . . ?
O11 C35 C32 117.3(5) . . ?
O12 C35 O11 122.2(5) . . ?
O12 C35 C32 120.5(5) . . ?
O15 C36 C15 118.7(5) . . ?
O16 C36 O15 123.5(5) . . ?
O16 C36 C15 117.8(5) . . ?
O17 C37 O18 124.1(5) . . ?
O17 C37 C51 119.7(5) . . ?
O18 C37 C51 116.2(5) . . ?
O23 C38 C39 117.0(4) . . ?
O24 C38 O23 125.1(5) . . ?
O24 C38 C39 117.9(5) . . ?
C40 C39 C38 118.3(4) . . ?
C40 C39 C45 120.5(4) . . ?
C45 C39 C38 121.3(4) . . ?
C39 C40 H40 120.0 . . ?
C42 C40 C39 120.0(4) . . ?
C42 C40 H40 120.0 . . ?
C42 C41 H41 119.5 . . ?
C42 C41 C43 120.9(4) . . ?
C43 C41 H41 119.5 . . ?
C40 C42 C41 119.8(4) . . ?
C40 C42 C46 118.9(4) . . ?
C41 C42 C46 121.4(4) . . ?
C41 C43 C44 121.0(4) . . ?
C41 C43 C45 119.0(4) . . ?
C45 C43 C44 119.9(4) . . ?
N1 C44 C43 114.4(4) . . ?
N1 C44 H44A 108.7 . . ?
N1 C44 H44B 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C39 C45 C43 119.8(5) . . ?
C39 C45 H45 120.1 . . ?
C43 C45 H45 120.1 . . ?
O21 C46 O22 125.4(5) . . ?
O21 C46 C42 120.6(5) . . ?
O22 C46 C42 114.0(4) . . ?
N1 C47 C48 121.0(5) . . ?
N1 C47 C52 121.2(4) . . ?
C48 C47 C52 117.8(5) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.9(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C54 118.5(5) . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 C54 120.3(5) . . ?
C49 C50 H50 120.9 . . ?
C49 C50 C51 118.1(5) . . ?
C51 C50 H50 120.9 . . ?
C50 C51 C37 119.2(5) . . ?
C52 C51 C37 119.9(5) . . ?
C52 C51 C50 120.9(5) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.1(4) . . ?
C51 C52 H52 119.5 . . ?
C34 C53 C55 119.7(4) . . ?
C56 C53 C34 119.2(5) . . ?
C56 C53 C55 121.0(5) . . ?
O19 C54 C49 115.7(5) . . ?
O20 C54 O19 123.9(5) . . ?
O20 C54 C49 120.3(5) . . ?
N1 C55 C53 114.4(4) . . ?
N1 C55 H55A 108.6 . . ?
N1 C55 H55B 108.6 . . ?
C53 C55 H55A 108.6 . . ?
C53 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C15 C56 H56 119.7 . . ?
C53 C56 C15 120.6(5) . . ?
C53 C56 H56 119.7 . . ?
O1W Zn7 O2W 88.7(2) . . ?
O1W Zn7 O3W 92.6(2) . . ?
O1W Zn7 O4W 89.9(2) . . ?
O1W Zn7 H4WB 114.2 . . ?
O1W Zn7 O5W 91.7(2) . . ?
O1W Zn7 O6W 175.3(2) . . ?
O1W Zn7 O28 101.0(2) . . ?
O2W Zn7 H4WB 93.0 . . ?
O2W Zn7 O28 55.6(2) . . ?
O3W Zn7 O2W 95.8(2) . . ?
O3W Zn7 O4W 173.8(2) . . ?
O3W Zn7 H4WB 152.0 . . ?
O3W Zn7 O5W 91.1(2) . . ?
O3W Zn7 O28 147.5(3) . . ?
O4W Zn7 O2W 89.9(2) . . ?
O4W Zn7 H4WB 24.5 . . ?
O4W Zn7 O28 36.8(2) . . ?
O5W Zn7 O2W 173.0(2) . . ?
O5W Zn7 O4W 83.2(2) . . ?
O5W Zn7 H4WB 80.5 . . ?
O5W Zn7 O28 117.5(3) . . ?
O6W Zn7 O2W 87.3(2) . . ?
O6W Zn7 O3W 90.3(2) . . ?
O6W Zn7 O4W 87.6(2) . . ?
O6W Zn7 H4WB 63.5 . . ?
O6W Zn7 O5W 92.0(2) . . ?
O6W Zn7 O28 74.6(2) . . ?
O28 Zn7 H4WB 38.5 . . ?
Zn7 O1W H1WA 110.3 . . ?
Zn7 O1W H1WB 110.1 . . ?
H1WA O1W H1WB 103.5 . . ?
Zn7 O2W H2WA 110.9 . . ?
Zn7 O2W H2WB 110.7 . . ?
H2WA O2W H2WB 103.3 . . ?
Zn7 O3W H3WA 110.5 . . ?
Zn7 O3W H3WB 111.1 . . ?
H3WA O3W H3WB 103.2 . . ?
Zn7 O4W H4WA 117.7 . . ?
Zn7 O4W H4WB 63.1 . . ?
H4WA O4W H4WB 125.7 . . ?
O28 O4W Zn7 72.7(4) . . ?
O28 O4W H4WA 162.4 . . ?
O28 O4W H4WB 71.3 . . ?
Zn7 O5W H5WA 109.8 . . ?
Zn7 O5W H5WB 110.4 . . ?
H5WA O5W H5WB 103.8 . . ?
Zn7 O6W H6WA 109.4 . . ?
Zn7 O6W H6WB 109.5 . . ?
H6WA O6W H6WB 104.3 . . ?
Zn7 O28 H28A 123.8 . . ?
Zn7 O28 H28B 113.3 . . ?
O4W O28 Zn7 70.5(4) . . ?
O4W O28 H28A 139.8 . . ?
O4W O28 H28B 43.3 . . ?
H28A O28 H28B 105.8 . . ?
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 O1 1.946(4) . ?
Zn1 O26 1.969(3) . ?
Zn1 O8 1.948(4) 3_667 ?
Zn1 O23 1.979(4) 1_556 ?
Zn2 O3 2.166(4) 2_647 ?
Zn2 O26 2.091(3) . ?
Zn2 O10W 2.070(4) . ?
Zn2 O11W 2.073(4) . ?
Zn2 O12W 2.113(4) . ?
Zn2 O24 2.091(4) 1_556 ?
Zn3 O4 1.984(4) 2_647 ?
Zn3 O26 2.007(3) . ?
Zn3 O19 1.945(4) 4_666 ?
Zn3 O22 1.918(4) 2_656 ?
Zn5 O7W 2.084(4) . ?
Zn5 O8W 2.103(4) . ?
Zn5 O9W 2.058(4) . ?
Zn5 O14 2.088(4) . ?
Zn5 O15 2.145(4) 2_656 ?
Zn5 O25 2.124(3) . ?
Zn6 O6 1.938(4) 4_675 ?
Zn6 O10 1.943(4) 2_646 ?
Zn6 O16 1.972(4) 2_656 ?
Zn6 O25 2.026(4) . ?
Zn4 O11 1.941(4) . ?
Zn4 O13 1.958(4) . ?
Zn4 O18 1.960(4) 3_666 ?
Zn4 O25 1.980(4) . ?
O1 C5 1.275(6) . ?
O2 C5 1.237(7) . ?
O3 C17 1.257(6) . ?
O4 C17 1.270(6) . ?
O5 C24 1.235(7) . ?
O6 C24 1.282(7) . ?
O7 C23 1.226(7) . ?
O7W H7WA 0.8882 . ?
O7W H7WB 0.8874 . ?
O26 H26 1.0000 . ?
O8 C23 1.283(7) . ?
O8W H8WA 0.8721 . ?
O8W H8WB 0.8725 . ?
O9 C11 1.245(7) . ?
O9W H9WA 0.9634 . ?
O9W H9WB 0.9641 . ?
O10 C11 1.270(7) . ?
O10W H10A 0.9017 . ?
O10W H10B 0.9005 . ?
O11 C35 1.273(7) . ?
O11W H11A 0.8982 . ?
O11W H11B 0.8968 . ?
O12 C35 1.243(7) . ?
O12W H12A 0.8715 . ?
O12W H12B 0.8715 . ?
O13 C7 1.267(7) . ?
O14 C7 1.247(7) . ?
O15 C36 1.270(6) . ?
O16 C36 1.259(7) . ?
O17 C37 1.241(7) . ?
O17 H28A 1.2116 . ?
O18 C37 1.272(7) . ?
O19 C54 1.282(7) . ?
O20 C54 1.236(7) . ?
O21 C46 1.235(6) . ?
O22 C46 1.269(6) . ?
O23 C38 1.267(6) . ?
O24 C38 1.247(6) . ?
O25 H25 1.0000 . ?
N1 C44 1.453(6) . ?
N1 C47 1.382(6) . ?
N1 C55 1.460(6) . ?
N2 C8 1.458(6) . ?
N2 C18 1.379(7) . ?
N2 C25 1.451(6) . ?
C5 C9 1.498(7) . ?
C6 C11 1.501(7) . ?
C6 C28 1.398(7) . ?
C6 C29 1.385(7) . ?
C7 C33 1.499(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C30 1.516(6) . ?
C9 C12 1.385(7) . ?
C9 C16 1.394(7) . ?
C10 H10 0.9500 . ?
C10 C18 1.410(7) . ?
C10 C22 1.392(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(7) . ?
C13 C14 1.396(7) . ?
C13 C17 1.485(6) . ?
C14 H14 0.9500 . ?
C14 C30 1.392(7) . ?
C15 C31 1.387(7) . ?
C15 C36 1.496(7) . ?
C15 C56 1.399(7) . ?
C16 H16 0.9500 . ?
C16 C30 1.389(7) . ?
C18 C19 1.408(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(7) . ?
C20 C21 1.387(7) . ?
C20 C24 1.497(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(8) . ?
C22 C23 1.501(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.527(7) . ?
C26 C27 1.400(7) . ?
C26 C28 1.380(7) . ?
C27 H27 0.9500 . ?
C27 C33 1.381(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C33 1.400(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(7) . ?
C32 C34 1.399(7) . ?
C32 C35 1.494(7) . ?
C34 H34 0.9500 . ?
C34 C53 1.395(7) . ?
C37 C51 1.503(7) . ?
C38 C39 1.509(6) . ?
C39 C40 1.392(7) . ?
C39 C45 1.397(7) . ?
C40 H40 0.9500 . ?
C40 C42 1.385(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(7) . ?
C41 C43 1.398(7) . ?
C42 C46 1.507(7) . ?
C43 C44 1.521(6) . ?
C43 C45 1.401(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45 0.9500 . ?
C47 C48 1.396(7) . ?
C47 C52 1.408(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(7) . ?
C49 C50 1.392(7) . ?
C49 C54 1.498(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(7) . ?
C51 C52 1.391(7) . ?
C52 H52 0.9500 . ?
C53 C55 1.518(7) . ?
C53 C56 1.390(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56 0.9500 . ?
Zn7 O1W 2.061(5) . ?
Zn7 O2W 2.132(5) . ?
Zn7 O3W 2.108(5) . ?
Zn7 O4W 2.116(5) . ?
Zn7 H4WB 1.8876 . ?
Zn7 O5W 2.111(5) . ?
Zn7 O6W 2.062(5) . ?
Zn7 O28 2.142(8) . ?
O1W H1WA 0.8856 . ?
O1W H1WB 0.8855 . ?
O2W H2WA 0.8909 . ?
O2W H2WB 0.8907 . ?
O3W H3WA 0.8928 . ?
O3W H3WB 0.8943 . ?
O4W H4WA 1.0768 . ?
O4W H4WB 0.8779 . ?
O4W O28 1.345(9) . ?
O5W H5WA 0.8831 . ?
O5W H5WB 0.8834 . ?
O6W H6WA 0.8731 . ?
O6W H6WB 0.8730 . ?
O28 H28A 0.9348 . ?
O28 H28B 0.9264 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C5 O2 -3.1(7) . . . . ?
Zn1 O1 C5 C9 177.9(4) . . . . ?
Zn1 O8 C23 O7 16.2(8) 3_667 . . . ?
Zn1 O8 C23 C22 -162.6(3) 3_667 . . . ?
Zn1 O23 C38 O24 -2.4(7) 1_554 . . . ?
Zn1 O23 C38 C39 177.8(3) 1_554 . . . ?
Zn2 O3 C17 O4 -75.5(6) 2_657 . . . ?
Zn2 O3 C17 C13 103.5(5) 2_657 . . . ?
Zn2 O24 C38 O23 24.4(10) 1_554 . . . ?
Zn2 O24 C38 C39 -155.9(4) 1_554 . . . ?
Zn3 O4 C17 O3 2.6(6) 2_657 . . . ?
Zn3 O4 C17 C13 -176.4(3) 2_657 . . . ?
Zn3 O19 C54 O20 -8.6(8) 4_565 . . . ?
Zn3 O19 C54 C49 170.1(3) 4_565 . . . ?
Zn3 O22 C46 O21 5.0(8) 2_646 . . . ?
Zn3 O22 C46 C42 -173.3(3) 2_646 . . . ?
Zn5 O14 C7 O13 -25.9(10) . . . . ?
Zn5 O14 C7 C33 155.0(5) . . . . ?
Zn5 O15 C36 O16 78.3(6) 2_646 . . . ?
Zn5 O15 C36 C15 -100.5(5) 2_646 . . . ?
Zn6 O6 C24 O5 6.6(8) 4_576 . . . ?
Zn6 O6 C24 C20 -174.6(4) 4_576 . . . ?
Zn6 O10 C11 O9 1.8(10) 2_656 . . . ?
Zn6 O10 C11 C6 -177.6(4) 2_656 . . . ?
Zn6 O16 C36 O15 -7.7(7) 2_646 . . . ?
Zn6 O16 C36 C15 171.1(4) 2_646 . . . ?
Zn4 O11 C35 O12 7.3(8) . . . . ?
Zn4 O11 C35 C32 -171.8(4) . . . . ?
Zn4 O13 C7 O14 -10.8(8) . . . . ?
Zn4 O13 C7 C33 168.3(4) . . . . ?
Zn4 O18 C37 O17 -13.7(8) 3_666 . . . ?
Zn4 O18 C37 C51 164.1(3) 3_666 . . . ?
O1 C5 C9 C12 -5.4(7) . . . . ?
O1 C5 C9 C16 174.0(5) . . . . ?
O2 C5 C9 C12 175.6(5) . . . . ?
O2 C5 C9 C16 -5.0(8) . . . . ?
O13 C7 C33 C27 16.6(8) . . . . ?
O13 C7 C33 C29 -160.2(5) . . . . ?
O14 C7 C33 C27 -164.2(5) . . . . ?
O14 C7 C33 C29 18.9(7) . . . . ?
O17 C37 C51 C50 155.5(5) . . . . ?
O17 C37 C51 C52 -22.5(8) . . . . ?
O18 C37 C51 C50 -22.4(7) . . . . ?
O18 C37 C51 C52 159.5(5) . . . . ?
O23 C38 C39 C40 165.1(5) . . . . ?
O23 C38 C39 C45 -14.5(7) . . . . ?
O24 C38 C39 C40 -14.7(7) . . . . ?
O24 C38 C39 C45 165.7(5) . . . . ?
N1 C47 C48 C49 177.5(5) . . . . ?
N1 C47 C52 C51 -177.6(5) . . . . ?
N2 C8 C30 C14 -146.8(5) . . . . ?
N2 C8 C30 C16 32.9(7) . . . . ?
N2 C18 C19 C20 -179.2(5) . . . . ?
N2 C25 C26 C27 -159.8(4) . . . . ?
N2 C25 C26 C28 20.3(7) . . . . ?
C5 C9 C12 C13 -179.1(5) . . . . ?
C5 C9 C16 C30 -179.2(5) . . . . ?
C6 C29 C33 C7 176.1(5) . . . . ?
C6 C29 C33 C27 -0.8(8) . . . . ?
C8 N2 C18 C10 179.2(5) . . . . ?
C8 N2 C18 C19 -3.2(7) . . . . ?
C8 N2 C25 C26 -97.0(5) . . . . ?
C9 C12 C13 C14 -2.2(7) . . . . ?
C9 C12 C13 C17 -178.9(5) . . . . ?
C9 C16 C30 C8 179.0(5) . . . . ?
C9 C16 C30 C14 -1.3(7) . . . . ?
C10 C18 C19 C20 -1.5(8) . . . . ?
C10 C22 C23 O7 30.4(8) . . . . ?
C10 C22 C23 O8 -150.8(5) . . . . ?
C11 C6 C28 C26 179.9(5) . . . . ?
C11 C6 C29 C33 -178.7(5) . . . . ?
C12 C9 C16 C30 0.3(7) . . . . ?
C12 C13 C14 C30 1.1(8) . . . . ?
C12 C13 C17 O3 -0.3(7) . . . . ?
C12 C13 C17 O4 178.8(5) . . . . ?
C13 C14 C30 C8 -179.6(5) . . . . ?
C13 C14 C30 C16 0.6(8) . . . . ?
C14 C13 C17 O3 -176.9(5) . . . . ?
C14 C13 C17 O4 2.2(7) . . . . ?
C15 C31 C32 C34 -0.9(8) . . . . ?
C15 C31 C32 C35 -177.9(5) . . . . ?
C16 C9 C12 C13 1.5(7) . . . . ?
C17 C13 C14 C30 177.7(5) . . . . ?
C18 N2 C8 C30 74.5(6) . . . . ?
C18 N2 C25 C26 78.4(6) . . . . ?
C18 C10 C22 C21 -0.8(8) . . . . ?
C18 C10 C22 C23 -178.9(5) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C18 C19 C20 C24 -179.7(5) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C19 C20 C24 O5 16.7(9) . . . . ?
C19 C20 C24 O6 -162.1(5) . . . . ?
C20 C21 C22 C10 -0.6(8) . . . . ?
C20 C21 C22 C23 177.5(5) . . . . ?
C21 C20 C24 O5 -163.0(6) . . . . ?
C21 C20 C24 O6 18.1(8) . . . . ?
C21 C22 C23 O7 -147.7(6) . . . . ?
C21 C22 C23 O8 31.0(7) . . . . ?
C22 C10 C18 N2 179.5(5) . . . . ?
C22 C10 C18 C19 1.8(8) . . . . ?
C24 C20 C21 C22 -179.3(5) . . . . ?
C25 N2 C8 C30 -110.0(5) . . . . ?
C25 N2 C18 C10 3.8(7) . . . . ?
C25 N2 C18 C19 -178.5(5) . . . . ?
C25 C26 C27 C33 -178.2(5) . . . . ?
C25 C26 C28 C6 178.4(5) . . . . ?
C26 C27 C33 C7 -177.4(5) . . . . ?
C26 C27 C33 C29 -0.6(8) . . . . ?
C27 C26 C28 C6 -1.5(7) . . . . ?
C28 C6 C11 O9 7.0(9) . . . . ?
C28 C6 C11 O10 -173.5(5) . . . . ?
C28 C6 C29 C33 1.0(8) . . . . ?
C28 C26 C27 C33 1.7(8) . . . . ?
C29 C6 C11 O9 -173.3(6) . . . . ?
C29 C6 C11 O10 6.1(8) . . . . ?
C29 C6 C28 C26 0.2(8) . . . . ?
C31 C15 C36 O15 6.6(8) . . . . ?
C31 C15 C36 O16 -172.3(5) . . . . ?
C31 C15 C56 C53 0.5(8) . . . . ?
C31 C32 C34 C53 0.8(8) . . . . ?
C31 C32 C35 O11 2.4(8) . . . . ?
C31 C32 C35 O12 -176.7(6) . . . . ?
C32 C34 C53 C55 -176.6(5) . . . . ?
C32 C34 C53 C56 0.0(8) . . . . ?
C34 C32 C35 O11 -174.6(5) . . . . ?
C34 C32 C35 O12 6.2(9) . . . . ?
C34 C53 C55 N1 -45.5(7) . . . . ?
C34 C53 C56 C15 -0.6(8) . . . . ?
C35 C32 C34 C53 177.8(5) . . . . ?
C36 C15 C31 C32 176.1(5) . . . . ?
C36 C15 C56 C53 -175.3(5) . . . . ?
C37 C51 C52 C47 178.0(5) . . . . ?
C38 C39 C40 C42 -177.5(5) . . . . ?
C38 C39 C45 C43 179.0(5) . . . . ?
C39 C40 C42 C41 -2.0(7) . . . . ?
C39 C40 C42 C46 178.3(5) . . . . ?
C40 C39 C45 C43 -0.6(8) . . . . ?
C40 C42 C46 O21 171.2(5) . . . . ?
C40 C42 C46 O22 -10.5(7) . . . . ?
C41 C42 C46 O21 -8.4(8) . . . . ?
C41 C42 C46 O22 169.9(5) . . . . ?
C41 C43 C44 N1 -29.2(7) . . . . ?
C41 C43 C45 C39 -0.9(7) . . . . ?
C42 C41 C43 C44 -176.6(4) . . . . ?
C42 C41 C43 C45 1.1(7) . . . . ?
C43 C41 C42 C40 0.4(7) . . . . ?
C43 C41 C42 C46 -179.9(5) . . . . ?
C44 N1 C47 C48 178.0(5) . . . . ?
C44 N1 C47 C52 -3.4(7) . . . . ?
C44 N1 C55 C53 104.6(5) . . . . ?
C44 C43 C45 C39 176.8(5) . . . . ?
C45 C39 C40 C42 2.1(8) . . . . ?
C45 C43 C44 N1 153.1(5) . . . . ?
C47 N1 C44 C43 -79.6(6) . . . . ?
C47 N1 C55 C53 -81.3(6) . . . . ?
C47 C48 C49 C50 0.2(8) . . . . ?
C47 C48 C49 C54 -179.9(5) . . . . ?
C48 C47 C52 C51 1.1(7) . . . . ?
C48 C49 C50 C51 0.8(8) . . . . ?
C48 C49 C54 O19 147.9(5) . . . . ?
C48 C49 C54 O20 -33.4(8) . . . . ?
C49 C50 C51 C37 -178.9(5) . . . . ?
C49 C50 C51 C52 -0.9(8) . . . . ?
C50 C49 C54 O19 -32.2(7) . . . . ?
C50 C49 C54 O20 146.5(6) . . . . ?
C50 C51 C52 C47 0.0(8) . . . . ?
C52 C47 C48 C49 -1.2(7) . . . . ?
C54 C49 C50 C51 -179.0(5) . . . . ?
C55 N1 C44 C43 94.5(5) . . . . ?
C55 N1 C47 C48 3.9(7) . . . . ?
C55 N1 C47 C52 -177.4(4) . . . . ?
C55 C53 C56 C15 175.9(5) . . . . ?
C56 C15 C31 C32 0.2(8) . . . . ?
C56 C15 C36 O15 -177.5(5) . . . . ?
C56 C15 C36 O16 3.6(8) . . . . ?
C56 C53 C55 N1 138.0(5) . . . . ?
