#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:18:05 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/03/7700380.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_7700380
loop_
_publ_author_name
'Rosales-Vázquez, Luis D'
'Valdes-García, Josue'
'Bazany-Rodríguez, Iván J'
'Germán-Acacio, Juan M'
'Martínez-Otero, Diego'
'Vilchis-Néstor, Alfredo R'
'Morales-Luckie, Raúl'
'Sánchez-Mendieta, Víctor'
'Dorazco-González, Alejandro'
_publ_section_title
;
 A sensitive photoluminescent chemosensor for cyanide in water based on a
 zinc coordination polymer bearing ditert-butyl-bipyridine.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12407
_journal_page_last               12420
_journal_paper_doi               10.1039/c9dt01861a
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C26 H36 N2 O5 Zn), 7(H2 O)'
_chemical_formula_sum            'C52 H86 N4 O17 Zn2'
_chemical_formula_weight         1169.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-11 deposited with the CCDC.    2019-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9508(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2334(2)
_cell_length_b                   11.2034(3)
_cell_length_c                   27.9409(7)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.39
_cell_measurement_theta_min      3.18
_cell_volume                     2874.78(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_min         3.180
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0299
_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)+(0.0446P)²+1.0468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8419
_reflns_number_total             8618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01861a2.cif
_cod_data_source_block           cu_096GOI16_0m
_cod_depositor_comments
'Adding full bibliography for 7700379--7700381.cif.'
_cod_database_code               7700380
_shelx_shelxl_version_number     2014/7
_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_min   0.593
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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 0.16833(4) 0.62795(4) 0.37405(2) 0.01478(11) Uani 1 1 d . . . . .
Zn2 Zn 0.83134(4) 0.60154(4) 0.62417(2) 0.01427(11) Uani 1 1 d . . . . .
O1 O 0.2684(3) 0.5758(2) 0.31613(11) 0.0243(6) Uani 1 1 d . . . . .
O2 O 0.3264(3) 0.4480(2) 0.37456(11) 0.0260(7) Uani 1 1 d . . . . .
O3 O 0.9647(3) 0.5646(2) 0.34801(10) 0.0186(5) Uani 1 1 d . . . . .
O4 O 0.8895(3) 0.4687(3) 0.41053(10) 0.0257(6) Uani 1 1 d . . . . .
O5 O 0.1152(3) 0.6018(2) 0.44299(11) 0.0214(6) Uani 1 1 d D . . . .
H5A H 0.181(3) 0.561(4) 0.4584(15) 0.026 Uiso 1 1 d D U . . .
H5B H 0.040(3) 0.561(4) 0.4389(17) 0.026 Uiso 1 1 d D U . . .
O6 O 0.6831(3) 0.4330(2) 0.62517(10) 0.0231(6) Uani 1 1 d . . . . .
O7 O 0.7302(3) 0.5576(2) 0.68561(10) 0.0215(6) Uani 1 1 d . . . . .
O8 O 0.1115(3) 0.4438(3) 0.58733(10) 0.0267(6) Uani 1 1 d . . . . .
O9 O 0.0350(3) 0.5354(2) 0.65102(9) 0.0172(5) Uani 1 1 d . . . . .
O10 O 0.8883(3) 0.5849(3) 0.55586(10) 0.0208(6) Uani 1 1 d D . . . .
H10A H 0.833(4) 0.566(4) 0.5316(12) 0.025 Uiso 1 1 d D U . . .
H10B H 0.959(4) 0.540(4) 0.5616(16) 0.025 Uiso 1 1 d D U . . .
O11 O 0.7077(4) 0.5034(3) 0.48198(11) 0.0295(7) Uani 1 1 d D . . . .
H11A H 0.756(5) 0.477(4) 0.4585(14) 0.035 Uiso 1 1 d D U . . .
H11B H 0.672(5) 0.440(3) 0.4933(16) 0.035 Uiso 1 1 d D U . . .
O12 O 0.2648(4) 0.4585(3) 0.51009(11) 0.0388(8) Uani 1 1 d D . . . .
H12D H 0.352(3) 0.434(5) 0.5140(18) 0.047 Uiso 1 1 d D U . . .
H12E H 0.229(5) 0.461(5) 0.5367(13) 0.047 Uiso 1 1 d D U . . .
O13 O 0.5081(4) 0.3305(3) 0.49928(14) 0.0300(6) Uani 1 1 d D . . . .
H13D H 0.466(5) 0.285(4) 0.4768(14) 0.036 Uiso 1 1 d D U . . .
H13E H 0.554(5) 0.289(4) 0.5225(13) 0.036 Uiso 1 1 d D U . . .
O14 O 0.6720(4) 0.2228(3) 0.57316(12) 0.0329(7) Uani 1 1 d D . . . .
H14D H 0.761(4) 0.228(4) 0.5615(18) 0.039 Uiso 1 1 d D U . . .
H14E H 0.675(5) 0.283(3) 0.5934(11) 0.039 Uiso 1 1 d D U . . .
O15 O 0.9590(4) 0.2300(3) 0.54745(13) 0.0424(8) Uani 1 1 d D . . . .
H15A H 1.015(6) 0.287(4) 0.5628(16) 0.051 Uiso 1 1 d D U . . .
H15B H 0.968(6) 0.250(5) 0.5168(9) 0.051 Uiso 1 1 d D U . . .
O16 O 0.3469(4) 0.2321(3) 0.42144(12) 0.0308(7) Uani 1 1 d D . . . .
H16D H 0.345(5) 0.303(3) 0.4077(17) 0.037 Uiso 1 1 d D U . . .
H16E H 0.260(4) 0.225(4) 0.4315(18) 0.037 Uiso 1 1 d D U . . .
O17 O 1.0726(4) 0.2851(3) 0.45926(13) 0.0405(8) Uani 1 1 d D . . . .
H17D H 1.136(4) 0.325(4) 0.4797(14) 0.049 Uiso 1 1 d D U . . .
H17E H 1.026(5) 0.339(4) 0.4423(17) 0.049 Uiso 1 1 d D U . . .
N1 N 0.1165(3) 0.8006(2) 0.34721(11) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.3493(4) 0.7352(3) 0.40352(12) 0.0172(6) Uani 1 1 d . . . . .
N3 N 0.6478(4) 0.7104(3) 0.59544(12) 0.0166(6) Uani 1 1 d . . . . .
N4 N 0.8845(3) 0.7749(2) 0.65032(11) 0.0142(6) Uani 1 1 d . . . . .
C1 C 0.0003(4) 0.8248(3) 0.31620(14) 0.0174(7) Uani 1 1 d . . . . .
H1 H -0.0669 0.7625 0.3072 0.021 Uiso 1 1 calc R U . . .
C2 C -0.0255(4) 0.9363(3) 0.29688(14) 0.0180(8) Uani 1 1 d . . . . .
H2 H -0.1081 0.9490 0.2742 0.022 Uiso 1 1 calc R U . . .
C01D C 0.9557(4) 1.1283(3) 0.71066(15) 0.0182(8) Uani 1 1 d . . . . .
C3 C 0.0673(4) 1.0308(3) 0.30991(13) 0.0149(7) Uani 1 1 d . . . . .
C4 C 0.1887(4) 1.0041(3) 0.34291(13) 0.0150(7) Uani 1 1 d . . . . .
H4 H 0.2554 1.0654 0.3536 0.018 Uiso 1 1 calc R U . . .
C5 C 0.2113(4) 0.8889(3) 0.35985(14) 0.0135(7) Uani 1 1 d . . . . .
C6 C 0.3464(4) 0.8509(3) 0.39042(13) 0.0151(7) Uani 1 1 d . . . . .
C7 C 0.4643(4) 0.9261(3) 0.40285(13) 0.0166(7) Uani 1 1 d . . . . .
H7 H 0.4591 1.0074 0.3933 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5900(5) 0.8831(3) 0.42927(15) 0.0174(8) Uani 1 1 d . . . . .
C9 C 0.5881(4) 0.7632(3) 0.44332(14) 0.0198(8) Uani 1 1 d . . . . .
H9 H 0.6699 0.7297 0.4621 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4677(5) 0.6941(3) 0.42993(14) 0.0207(8) Uani 1 1 d . . . . .
H10 H 0.4687 0.6130 0.4400 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0460(4) 1.1554(3) 0.28826(13) 0.0168(7) Uani 1 1 d . . . . .
C12 C 0.1654(5) 1.1747(3) 0.25468(16) 0.0265(9) Uani 1 1 d . . . . .
H12A H 0.1540 1.1161 0.2285 0.040 Uiso 1 1 calc R U . . .
H12B H 0.2612 1.1650 0.2729 0.040 Uiso 1 1 calc R U . . .
H12C H 0.1571 1.2555 0.2412 0.040 Uiso 1 1 calc R U . . .
C13 C -0.1030(5) 1.1687(4) 0.25872(17) 0.0268(9) Uani 1 1 d . . . . .
H13A H -0.1131 1.2498 0.2457 0.040 Uiso 1 1 calc R U . . .
H13B H -0.1804 1.1534 0.2794 0.040 Uiso 1 1 calc R U . . .
H13C H -0.1107 1.1111 0.2322 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0601(5) 1.2501(3) 0.32775(15) 0.0238(8) Uani 1 1 d . . . . .
H14A H 0.0449 1.3294 0.3133 0.036 Uiso 1 1 calc R U . . .
H14B H 0.1577 1.2460 0.3452 0.036 Uiso 1 1 calc R U . . .
H14C H -0.0131 1.2357 0.3501 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7242(4) 0.9601(3) 0.44255(15) 0.0194(8) Uani 1 1 d . . . . .
C16 C 0.7123(6) 1.0829(4) 0.4199(2) 0.0469(14) Uani 1 1 d . . . . .
H16A H 0.6968 1.0750 0.3848 0.070 Uiso 1 1 calc R U . . .
H16B H 0.8023 1.1275 0.4288 0.070 Uiso 1 1 calc R U . . .
H16C H 0.6300 1.1257 0.4313 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7470(5) 0.9732(4) 0.49804(16) 0.0328(10) Uani 1 1 d . . . . .
H17A H 0.8356 1.0195 0.5071 0.049 Uiso 1 1 calc R U . . .
H17B H 0.7566 0.8940 0.5129 0.049 Uiso 1 1 calc R U . . .
H17C H 0.6632 1.0146 0.5092 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8576(5) 0.8964(4) 0.4262(2) 0.0390(11) Uani 1 1 d . . . . .
H18A H 0.8429 0.8831 0.3914 0.059 Uiso 1 1 calc R U . . .
H18B H 0.8709 0.8195 0.4428 0.059 Uiso 1 1 calc R U . . .
H18C H 0.9443 0.9459 0.4340 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3375(4) 0.4848(3) 0.33277(14) 0.0190(8) Uani 1 1 d . . . . .
C20 C 0.4326(4) 0.4211(3) 0.29877(13) 0.0147(7) Uani 1 1 d . . . . .
H20 H 0.3657 0.3858 0.2720 0.018 Uiso 1 1 calc R U . . .
C21 C 0.5294(4) 0.5132(3) 0.27611(14) 0.0187(8) Uani 1 1 d . . . . .
H21A H 0.5717 0.4760 0.2486 0.022 Uiso 1 1 calc R U . . .
H21B H 0.4685 0.5815 0.2637 0.022 Uiso 1 1 calc R U . . .
C22 C 0.6523(4) 0.5590(3) 0.31225(14) 0.0174(7) Uani 1 1 d . . . . .
H22A H 0.6106 0.6030 0.3383 0.021 Uiso 1 1 calc R U . . .
H22B H 0.7143 0.6148 0.2960 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7451(4) 0.4551(3) 0.33383(13) 0.0145(7) Uani 1 1 d . . . . .
H23 H 0.7850 0.4131 0.3065 0.017 Uiso 1 1 calc R U . . .
C24 C 0.6510(4) 0.3650(3) 0.35760(13) 0.0174(8) Uani 1 1 d . . . . .
H24A H 0.6111 0.4030 0.3854 0.021 Uiso 1 1 calc R U . . .
H24B H 0.7118 0.2965 0.3697 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5250(4) 0.3202(3) 0.32180(14) 0.0190(8) Uani 1 1 d . . . . .
H25A H 0.5654 0.2733 0.2962 0.023 Uiso 1 1 calc R U . . .
H25B H 0.4624 0.2664 0.3388 0.023 Uiso 1 1 calc R U . . .
C26 C 0.8750(4) 0.4997(3) 0.36710(13) 0.0150(7) Uani 1 1 d . . . . .
C27 C 0.5280(4) 0.6706(3) 0.56966(14) 0.0195(8) Uani 1 1 d . . . . .
H27 H 0.5246 0.5892 0.5601 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4086(4) 0.7417(3) 0.55620(14) 0.0207(8) Uani 1 1 d . . . . .
H28 H 0.3250 0.7093 0.5381 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4121(5) 0.8617(3) 0.56942(14) 0.0187(8) Uani 1 1 d . . . . .
C30 C 0.5386(4) 0.9033(3) 0.59565(14) 0.0185(8) Uani 1 1 d . . . . .
H30 H 0.5459 0.9848 0.6050 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6535(4) 0.8265(3) 0.60818(13) 0.0150(7) Uani 1 1 d . . . . .
C32 C 0.7891(4) 0.8629(3) 0.63873(14) 0.0159(8) Uani 1 1 d . . . . .
C33 C 0.8142(4) 0.9785(3) 0.65597(13) 0.0164(8) Uani 1 1 d . . . . .
H33 H 0.7485 1.0406 0.6454 0.020 Uiso 1 1 calc R U . . .
C34 C 0.9351(4) 1.0037(3) 0.68856(14) 0.0156(7) Uani 1 1 d . . . . .
C35 C 1.0284(4) 0.9099(3) 0.70138(15) 0.0185(8) Uani 1 1 d . . . . .
H35 H 1.1110 0.9223 0.7240 0.022 Uiso 1 1 calc R U . . .
C36 C 1.0019(4) 0.7979(3) 0.68133(14) 0.0177(8) Uani 1 1 d . . . . .
H36 H 1.0692 0.7354 0.6898 0.021 Uiso 1 1 calc R U . . .
C37 C 0.2809(5) 0.9446(4) 0.55688(16) 0.0275(9) Uani 1 1 d D . . . .
C38 C 0.3316(8) 1.0543(7) 0.5279(3) 0.0423(12) Uani 0.681(5) 1 d D U P A 1
H38A H 0.3665 1.0264 0.4979 0.063 Uiso 0.681(5) 1 calc R U P A 1
H38B H 0.4105 1.0961 0.5473 0.063 Uiso 0.681(5) 1 calc R U P A 1
H38C H 0.2495 1.1090 0.5205 0.063 Uiso 0.681(5) 1 calc R U P A 1
C39 C 0.2352(7) 0.9972(6) 0.6040(2) 0.0393(12) Uani 0.681(5) 1 d D U P A 1
H39A H 0.1516 1.0504 0.5967 0.059 Uiso 0.681(5) 1 calc R U P A 1
H39B H 0.3166 1.0423 0.6205 0.059 Uiso 0.681(5) 1 calc R U P A 1
H39C H 0.2083 0.9323 0.6249 0.059 Uiso 0.681(5) 1 calc R U P A 1
C40 C 0.1567(8) 0.8864(7) 0.5276(3) 0.0476(13) Uani 0.681(5) 1 d D U P A 1
H40A H 0.1911 0.8507 0.4988 0.071 Uiso 0.681(5) 1 calc R U P A 1
H40B H 0.0818 0.9461 0.5180 0.071 Uiso 0.681(5) 1 calc R U P A 1
H40C H 0.1154 0.8240 0.5467 0.071 Uiso 0.681(5) 1 calc R U P A 1
C38A C 0.2635(18) 0.9645(15) 0.5021(5) 0.0447(15) Uani 0.319(5) 1 d D U P A 2
H38D H 0.2300 0.8905 0.4858 0.067 Uiso 0.319(5) 1 calc R U P A 2
H38E H 0.3575 0.9878 0.4915 0.067 Uiso 0.319(5) 1 calc R U P A 2
H38F H 0.1921 1.0279 0.4940 0.067 Uiso 0.319(5) 1 calc R U P A 2
C39A C 0.2909(17) 1.0636(12) 0.5800(6) 0.0418(14) Uani 0.319(5) 1 d D U P A 2
H39D H 0.3844 1.1004 0.5751 0.063 Uiso 0.319(5) 1 calc R U P A 2
H39E H 0.2835 1.0550 0.6146 0.063 Uiso 0.319(5) 1 calc R U P A 2
H39F H 0.2113 1.1143 0.5657 0.063 Uiso 0.319(5) 1 calc R U P A 2
C40A C 0.1426(16) 0.8728(13) 0.5685(7) 0.0431(15) Uani 0.319(5) 1 d D U P A 2
H40D H 0.0612 0.9280 0.5706 0.065 Uiso 0.319(5) 1 calc R U P A 2
H40E H 0.1636 0.8311 0.5993 0.065 Uiso 0.319(5) 1 calc R U P A 2
H40F H 0.1166 0.8144 0.5429 0.065 Uiso 0.319(5) 1 calc R U P A 2
C41 C 0.9410(5) 1.2244(3) 0.67157(15) 0.0251(9) Uani 1 1 d . . . . .
H41A H 1.0169 1.2130 0.6499 0.038 Uiso 1 1 calc R U . . .
H41B H 0.9519 1.3034 0.6866 0.038 Uiso 1 1 calc R U . . .
H41C H 0.8450 1.2183 0.6532 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8388(5) 1.1461(4) 0.74562(16) 0.0290(10) Uani 1 1 d . . . . .
H42A H 0.7418 1.1405 0.7278 0.044 Uiso 1 1 calc R U . . .
H42B H 0.8508 1.2248 0.7608 0.044 Uiso 1 1 calc R U . . .
H42C H 0.8494 1.0841 0.7705 0.044 Uiso 1 1 calc R U . . .
C43 C 1.1060(5) 1.1422(4) 0.73908(17) 0.0284(9) Uani 1 1 d . . . . .
H43A H 1.1819 1.1257 0.7179 0.043 Uiso 1 1 calc R U . . .
H43B H 1.1151 1.0859 0.7661 0.043 Uiso 1 1 calc R U . . .
H43C H 1.1172 1.2240 0.7514 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6660(4) 0.4662(3) 0.66727(14) 0.0179(8) Uani 1 1 d . . . . .
C45 C 0.5702(4) 0.3968(3) 0.69903(14) 0.0167(8) Uani 1 1 d . . . . .
H45 H 0.6365 0.3588 0.7253 0.020 Uiso 1 1 calc R U . . .
C46 C 0.4698(4) 0.4828(3) 0.72329(13) 0.0178(7) Uani 1 1 d . . . . .
H46A H 0.4272 0.4405 0.7496 0.021 Uiso 1 1 calc R U . . .
H46B H 0.5281 0.5505 0.7376 0.021 Uiso 1 1 calc R U . . .
C47 C 0.3470(4) 0.5309(3) 0.68741(13) 0.0162(7) Uani 1 1 d . . . . .
H47A H 0.3889 0.5787 0.6624 0.019 Uiso 1 1 calc R U . . .
H47B H 0.2831 0.5837 0.7044 0.019 Uiso 1 1 calc R U . . .
C48 C 0.2567(4) 0.4277(3) 0.66350(13) 0.0155(7) Uani 1 1 d . . . . .
H48 H 0.2187 0.3805 0.6899 0.019 Uiso 1 1 calc R U . . .
C49 C 0.3556(4) 0.3441(3) 0.63784(14) 0.0200(8) Uani 1 1 d . . . . .
H49A H 0.2975 0.2764 0.6234 0.024 Uiso 1 1 calc R U . . .
H49B H 0.3963 0.3880 0.6115 0.024 Uiso 1 1 calc R U . . .
C50 C 0.4802(4) 0.2963(3) 0.67309(14) 0.0189(8) Uani 1 1 d . . . . .
H50A H 0.5449 0.2463 0.6553 0.023 Uiso 1 1 calc R U . . .
H50B H 0.4394 0.2452 0.6973 0.023 Uiso 1 1 calc R U . . .
C51 C 0.1246(4) 0.4731(3) 0.63113(13) 0.0167(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O1 Zn1 O5 151.33(12) . .
O1 Zn1 O3 95.32(11) . 1_455
O5 Zn1 O3 89.10(11) . 1_455
O1 Zn1 N1 94.92(12) . .
O5 Zn1 N1 113.32(11) . .
O3 Zn1 N1 91.44(11) 1_455 .
O1 Zn1 N2 93.80(12) . .
O5 Zn1 N2 88.42(12) . .
O3 Zn1 N2 165.29(11) 1_455 .
N1 Zn1 N2 76.28(12) . .
O1 Zn1 O2 57.06(11) . .
O5 Zn1 O2 94.35(11) . .
O3 Zn1 O2 103.59(10) 1_455 .
N1 Zn1 O2 148.82(10) . .
N2 Zn1 O2 91.05(11) . .
O1 Zn1 C19 28.63(13) . .
O5 Zn1 C19 122.79(12) . .
O3 Zn1 C19 101.46(11) 1_455 .
N1 Zn1 C19 122.26(12) . .
N2 Zn1 C19 92.05(12) . .
O2 Zn1 C19 28.45(11) . .
O10 Zn2 O9 89.65(11) . 1_655
O10 Zn2 O7 157.61(11) . .
O9 Zn2 O7 94.79(11) 1_655 .
O10 Zn2 N4 109.52(12) . .
O9 Zn2 N4 91.94(11) 1_655 .
O7 Zn2 N4 92.28(11) . .
O10 Zn2 N3 88.43(12) . .
O9 Zn2 N3 166.24(10) 1_655 .
O7 Zn2 N3 92.15(11) . .
N4 Zn2 N3 75.90(12) . .
O10 Zn2 O6 98.37(11) . .
O9 Zn2 O6 102.48(10) 1_655 .
O7 Zn2 O6 59.24(10) . .
N4 Zn2 O6 148.67(10) . .
N3 Zn2 O6 91.29(11) . .
O10 Zn2 C44 127.90(13) . .
O9 Zn2 C44 100.41(11) 1_655 .
O7 Zn2 C44 29.72(12) . .
N4 Zn2 C44 120.89(12) . .
N3 Zn2 C44 91.50(11) . .
O6 Zn2 C44 29.53(11) . .
C19 O1 Zn1 101.1(2) . .
C19 O2 Zn1 80.4(2) . .
C26 O3 Zn1 131.4(3) . 1_655
Zn1 O5 H5A 109(3) . .
Zn1 O5 H5B 103(3) . .
H5A O5 H5B 109(3) . .
C44 O6 Zn2 84.4(2) . .
C44 O7 Zn2 95.0(2) . .
C51 O9 Zn2 130.5(3) . 1_455
Zn2 O10 H10A 126(3) . .
Zn2 O10 H10B 99(3) . .
H10A O10 H10B 114(3) . .
H11A O11 H11B 104(3) . .
H12D O12 H12E 111(4) . .
H13D O13 H13E 112(3) . .
H14D O14 H14E 102(3) . .
H15A O15 H15B 100(3) . .
H16D O16 H16E 104(3) . .
H17D O17 H17E 105(3) . .
C1 N1 C5 118.6(3) . .
C1 N1 Zn1 123.6(2) . .
C5 N1 Zn1 117.6(3) . .
C10 N2 C6 118.3(3) . .
C10 N2 Zn1 125.3(2) . .
C6 N2 Zn1 116.2(3) . .
C27 N3 C31 118.3(3) . .
C27 N3 Zn2 125.7(2) . .
C31 N3 Zn2 115.8(3) . .
C32 N4 C36 118.8(3) . .
C32 N4 Zn2 118.0(3) . .
C36 N4 Zn2 122.9(2) . .
N1 C1 C2 122.3(3) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 121.0(4) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C41 C01D C34 110.9(3) . .
C41 C01D C43 107.9(3) . .
C34 C01D C43 111.7(3) . .
C41 C01D C42 110.2(3) . .
C34 C01D C42 107.9(3) . .
C43 C01D C42 108.3(4) . .
C2 C3 C4 116.0(3) . .
C2 C3 C11 122.9(4) . .
C4 C3 C11 121.0(3) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 121.8(4) . .
N1 C5 C6 115.0(3) . .
C4 C5 C6 123.2(3) . .
N2 C6 C7 121.4(4) . .
N2 C6 C5 114.8(3) . .
C7 C6 C5 123.7(3) . .
C6 C7 C8 120.6(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C8 C9 116.5(4) . .
C7 C8 C15 123.0(3) . .
C9 C8 C15 120.6(4) . .
C10 C9 C8 119.8(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N2 C10 C9 123.3(3) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
C14 C11 C3 110.6(3) . .
C14 C11 C12 109.3(3) . .
C3 C11 C12 107.5(3) . .
C14 C11 C13 109.0(3) . .
C3 C11 C13 111.9(3) . .
C12 C11 C13 108.5(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C8 113.0(4) . .
C16 C15 C18 108.9(4) . .
C8 C15 C18 108.8(3) . .
C16 C15 C17 109.2(4) . .
C8 C15 C17 108.7(3) . .
C18 C15 C17 108.2(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O2 C19 O1 121.4(3) . .
O2 C19 C20 122.2(3) . .
O1 C19 C20 116.5(3) . .
O2 C19 Zn1 71.2(2) . .
O1 C19 Zn1 50.25(18) . .
C20 C19 Zn1 166.7(3) . .
C25 C20 C19 114.6(3) . .
C25 C20 C21 110.4(3) . .
C19 C20 C21 109.6(3) . .
C25 C20 H20 107.3 . .
C19 C20 H20 107.3 . .
C21 C20 H20 107.3 . .
C22 C21 C20 112.1(3) . .
C22 C21 H21A 109.2 . .
C20 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C21 C22 C23 110.6(3) . .
C21 C22 H22A 109.5 . .
C23 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C26 C23 C24 113.5(3) . .
C26 C23 C22 111.3(3) . .
C24 C23 C22 110.6(3) . .
C26 C23 H23 107.0 . .
C24 C23 H23 107.0 . .
C22 C23 H23 107.0 . .
C23 C24 C25 111.0(3) . .
C23 C24 H24A 109.4 . .
C25 C24 H24A 109.4 . .
C23 C24 H24B 109.4 . .
C25 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C20 C25 C24 112.7(3) . .
C20 C25 H25A 109.0 . .
C24 C25 H25A 109.0 . .
C20 C25 H25B 109.0 . .
C24 C25 H25B 109.0 . .
H25A C25 H25B 107.8 . .
O4 C26 O3 124.0(4) . .
O4 C26 C23 119.8(3) . .
O3 C26 C23 116.2(3) . .
N3 C27 C28 123.2(3) . .
N3 C27 H27 118.4 . .
C28 C27 H27 118.4 . .
C27 C28 C29 119.3(4) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C30 C29 C28 117.2(4) . .
C30 C29 C37 121.1(3) . .
C28 C29 C37 121.7(4) . .
C31 C30 C29 120.3(3) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
N3 C31 C30 121.7(4) . .
N3 C31 C32 114.9(3) . .
C30 C31 C32 123.3(3) . .
N4 C32 C33 121.3(4) . .
N4 C32 C31 115.3(3) . .
C33 C32 C31 123.4(4) . .
C32 C33 C34 120.5(3) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 116.8(3) . .
C35 C34 C01D 122.7(4) . .
C33 C34 C01D 120.4(3) . .
C34 C35 C36 120.3(4) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
N4 C36 C35 122.2(3) . .
N4 C36 H36 118.9 . .
C35 C36 H36 118.9 . .
C39A C37 C29 115.6(7) . .
C40 C37 C29 113.9(4) . .
C39A C37 C38A 107.4(9) . .
C29 C37 C38A 108.2(6) . .
C40 C37 C39 112.0(5) . .
C29 C37 C39 108.4(4) . .
C40 C37 C38 108.3(5) . .
C29 C37 C38 108.7(4) . .
C39 C37 C38 105.3(5) . .
C39A C37 C40A 112.7(9) . .
C29 C37 C40A 106.4(6) . .
C38A C37 C40A 106.1(10) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C38A H38D 109.5 . .
C37 C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C37 C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C37 C39A H39D 109.5 . .
C37 C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C37 C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C37 C40A H40D 109.5 . .
C37 C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C37 C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C01D C41 H41A 109.5 . .
C01D C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C01D C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C01D C42 H42A 109.5 . .
C01D C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C01D C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C01D C43 H43A 109.5 . .
C01D C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C01D C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O6 C44 O7 121.3(3) . .
O6 C44 C45 121.9(3) . .
O7 C44 C45 116.8(3) . .
O6 C44 Zn2 66.1(2) . .
O7 C44 Zn2 55.25(18) . .
C45 C44 Zn2 172.1(3) . .
C44 C45 C50 114.6(3) . .
C44 C45 C46 110.4(3) . .
C50 C45 C46 110.2(3) . .
C44 C45 H45 107.1 . .
C50 C45 H45 107.1 . .
C46 C45 H45 107.1 . .
C47 C46 C45 111.7(3) . .
C47 C46 H46A 109.3 . .
C45 C46 H46A 109.3 . .
C47 C46 H46B 109.3 . .
C45 C46 H46B 109.3 . .
H46A C46 H46B 107.9 . .
C46 C47 C48 110.6(3) . .
C46 C47 H47A 109.5 . .
C48 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
C51 C48 C49 113.8(3) . .
C51 C48 C47 111.7(3) . .
C49 C48 C47 109.9(3) . .
C51 C48 H48 107.0 . .
C49 C48 H48 107.0 . .
C47 C48 H48 107.0 . .
C50 C49 C48 110.9(3) . .
C50 C49 H49A 109.5 . .
C48 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 108.1 . .
C49 C50 C45 112.4(3) . .
C49 C50 H50A 109.1 . .
C45 C50 H50A 109.1 . .
C49 C50 H50B 109.1 . .
C45 C50 H50B 109.1 . .
H50A C50 H50B 107.9 . .
O9 C51 O8 124.9(4) . .
O9 C51 C48 116.5(3) . .
O8 C51 C48 118.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.031(3) .
Zn1 O5 2.057(3) .
Zn1 O3 2.070(3) 1_455
Zn1 N1 2.111(3) .
Zn1 N2 2.151(3) .
Zn1 O2 2.488(3) .
Zn1 C19 2.592(4) .
Zn2 O10 2.040(3) .
Zn2 O9 2.087(3) 1_655
Zn2 O7 2.096(3) .
Zn2 N4 2.115(3) .
Zn2 N3 2.173(3) .
Zn2 O6 2.334(3) .
Zn2 C44 2.542(4) .
O1 C19 1.266(5) .
O2 C19 1.252(5) .
O3 C26 1.261(4) .
O3 Zn1 2.070(3) 1_655
O4 C26 1.256(5) .
O5 H5A 0.84(2) .
O5 H5B 0.83(2) .
O6 C44 1.259(5) .
O7 C44 1.265(5) .
O8 C51 1.261(5) .
O9 C51 1.256(4) .
O9 Zn2 2.087(3) 1_455
O10 H10A 0.83(2) .
O10 H10B 0.83(2) .
O11 H11A 0.88(2) .
O11 H11B 0.85(2) .
O12 H12D 0.84(2) .
O12 H12E 0.85(2) .
O13 H13D 0.87(2) .
O13 H13E 0.87(2) .
O14 H14D 0.92(2) .
O14 H14E 0.88(2) .
O15 H15A 0.90(2) .
O15 H15B 0.89(2) .
O16 H16D 0.88(2) .
O16 H16E 0.88(2) .
O17 H17D 0.89(2) .
O17 H17E 0.86(2) .
N1 C1 1.335(5) .
N1 C5 1.343(5) .
N2 C10 1.336(5) .
N2 C6 1.347(5) .
N3 C27 1.333(5) .
N3 C31 1.348(5) .
N4 C32 1.339(5) .
N4 C36 1.341(5) .
C1 C2 1.372(5) .
C1 H1 0.9500 .
C2 C3 1.386(5) .
C2 H2 0.9500 .
C01D C41 1.529(5) .
C01D C34 1.531(5) .
C01D C43 1.534(6) .
C01D C42 1.542(5) .
C3 C4 1.408(5) .
C3 C11 1.527(5) .
C4 C5 1.383(5) .
C4 H4 0.9500 .
C5 C6 1.499(6) .
C6 C7 1.391(5) .
C7 C8 1.396(6) .
C7 H7 0.9500 .
C8 C9 1.399(5) .
C8 C15 1.523(5) .
C9 C10 1.375(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C14 1.526(5) .
C11 C12 1.535(5) .
C11 C13 1.537(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.514(6) .
C15 C18 1.533(6) .
C15 C17 1.550(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.535(5) .
C20 C25 1.519(5) .
C20 C21 1.543(5) .
C20 H20 1.0000 .
C21 C22 1.527(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.532(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C26 1.523(5) .
C23 C24 1.528(5) .
C23 H23 1.0000 .
C24 C25 1.538(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C27 C28 1.381(6) .
C27 H27 0.9500 .
C28 C29 1.393(5) .
C28 H28 0.9500 .
C29 C30 1.393(6) .
C29 C37 1.537(6) .
C30 C31 1.383(5) .
C30 H30 0.9500 .
C31 C32 1.497(6) .
C32 C33 1.392(5) .
C33 C34 1.394(5) .
C33 H33 0.9500 .
C34 C35 1.382(5) .
C35 C36 1.385(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C39A 1.481(13) .
C37 C40 1.489(8) .
C37 C38A 1.539(14) .
C37 C39 1.541(7) .
C37 C38 1.570(8) .
C37 C40A 1.572(14) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.529(5) .
C45 C50 1.535(5) .
C45 C46 1.542(5) .
C45 H45 1.0000 .
C46 C47 1.532(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.537(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C51 1.528(5) .
C48 C49 1.536(4) .
C48 H48 1.0000 .
C49 C50 1.532(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O12 0.84(2) 1.94(3) 2.732(4) 156(4) .
O5 H5B O4 0.83(2) 1.84(3) 2.645(4) 162(5) 1_455
O10 H10A O11 0.83(2) 1.85(2) 2.676(4) 171(5) .
O10 H10B O8 0.83(2) 1.85(2) 2.673(4) 168(5) 1_655
O11 H11A O4 0.88(2) 1.92(2) 2.765(4) 162(4) .
O11 H11B O13 0.85(2) 1.97(3) 2.751(5) 151(5) .
O12 H12D O13 0.84(2) 1.93(3) 2.709(5) 153(5) .
O12 H12E O8 0.85(2) 1.88(3) 2.706(4) 165(6) .
O13 H13D O16 0.87(2) 1.90(2) 2.737(5) 162(5) .
O13 H13E O14 0.87(2) 1.85(2) 2.713(5) 171(5) .
O14 H14D O15 0.92(2) 1.90(3) 2.818(5) 171(5) .
O14 H14E O6 0.88(2) 1.90(3) 2.763(4) 168(4) .
O15 H15A O8 0.90(2) 2.05(3) 2.939(5) 167(5) 1_655
O15 H15B O17 0.89(2) 2.00(3) 2.844(4) 156(5) .
O16 H16D O2 0.88(2) 1.87(3) 2.748(4) 175(5) .
O16 H16E O17 0.88(2) 2.08(3) 2.905(5) 156(4) 1_455
O17 H17D O12 0.89(2) 2.04(3) 2.901(5) 161(5) 1_655
O17 H17E O4 0.86(2) 2.06(3) 2.909(5) 170(6) .
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
C5 N1 C1 C2 0.0(5) .
Zn1 N1 C1 C2 -175.6(3) .
N1 C1 C2 C3 -1.7(6) .
C1 C2 C3 C4 1.2(5) .
C1 C2 C3 C11 178.0(3) .
C2 C3 C4 C5 1.0(5) .
C11 C3 C4 C5 -175.9(3) .
C1 N1 C5 C4 2.3(5) .
Zn1 N1 C5 C4 178.1(3) .
C1 N1 C5 C6 -173.6(3) .
Zn1 N1 C5 C6 2.2(4) .
C3 C4 C5 N1 -2.8(5) .
C3 C4 C5 C6 172.7(3) .
C10 N2 C6 C7 1.5(5) .
Zn1 N2 C6 C7 -172.9(3) .
C10 N2 C6 C5 178.5(3) .
Zn1 N2 C6 C5 4.1(4) .
N1 C5 C6 N2 -4.2(5) .
C4 C5 C6 N2 -179.9(3) .
N1 C5 C6 C7 172.8(3) .
C4 C5 C6 C7 -3.0(6) .
N2 C6 C7 C8 0.3(5) .
C5 C6 C7 C8 -176.5(3) .
C6 C7 C8 C9 -1.8(5) .
C6 C7 C8 C15 178.0(3) .
C7 C8 C9 C10 1.6(6) .
C15 C8 C9 C10 -178.2(4) .
C6 N2 C10 C9 -1.8(6) .
Zn1 N2 C10 C9 172.2(3) .
C8 C9 C10 N2 0.2(6) .
C2 C3 C11 C14 132.8(4) .
C4 C3 C11 C14 -50.6(5) .
C2 C3 C11 C12 -108.0(4) .
C4 C3 C11 C12 68.7(4) .
C2 C3 C11 C13 11.0(5) .
C4 C3 C11 C13 -172.3(3) .
C7 C8 C15 C16 -5.9(6) .
C9 C8 C15 C16 173.9(4) .
C7 C8 C15 C18 -127.0(4) .
C9 C8 C15 C18 52.8(5) .
C7 C8 C15 C17 115.4(4) .
C9 C8 C15 C17 -64.8(5) .
Zn1 O2 C19 O1 -2.3(3) .
Zn1 O2 C19 C20 178.9(3) .
Zn1 O1 C19 O2 2.9(4) .
Zn1 O1 C19 C20 -178.3(3) .
O2 C19 C20 C25 -7.0(5) .
O1 C19 C20 C25 174.2(3) .
Zn1 C19 C20 C25 168.5(10) .
O2 C19 C20 C21 -131.7(4) .
O1 C19 C20 C21 49.5(5) .
Zn1 C19 C20 C21 43.8(13) .
C25 C20 C21 C22 -54.3(4) .
C19 C20 C21 C22 72.8(4) .
C20 C21 C22 C23 56.6(4) .
C21 C22 C23 C26 175.7(3) .
C21 C22 C23 C24 -57.1(4) .
C26 C23 C24 C25 -178.1(3) .
C22 C23 C24 C25 55.9(4) .
C19 C20 C25 C24 -71.1(4) .
C21 C20 C25 C24 53.3(4) .
C23 C24 C25 C20 -54.9(4) .
Zn1 O3 C26 O4 7.4(5) 1_655
Zn1 O3 C26 C23 -170.6(2) 1_655
C24 C23 C26 O4 -5.2(5) .
C22 C23 C26 O4 120.4(4) .
C24 C23 C26 O3 172.9(3) .
C22 C23 C26 O3 -61.5(4) .
C31 N3 C27 C28 -1.3(5) .
Zn2 N3 C27 C28 173.6(3) .
N3 C27 C28 C29 0.8(6) .
C27 C28 C29 C30 0.4(6) .
C27 C28 C29 C37 -178.1(4) .
C28 C29 C30 C31 -0.9(6) .
C37 C29 C30 C31 177.6(4) .
C27 N3 C31 C30 0.7(5) .
Zn2 N3 C31 C30 -174.6(3) .
C27 N3 C31 C32 177.7(3) .
Zn2 N3 C31 C32 2.3(4) .
C29 C30 C31 N3 0.4(6) .
C29 C30 C31 C32 -176.3(3) .
C36 N4 C32 C33 3.9(5) .
Zn2 N4 C32 C33 177.8(3) .
C36 N4 C32 C31 -173.7(3) .
Zn2 N4 C32 C31 0.2(4) .
N3 C31 C32 N4 -1.7(5) .
C30 C31 C32 N4 175.2(3) .
N3 C31 C32 C33 -179.1(3) .
C30 C31 C32 C33 -2.3(6) .
N4 C32 C33 C34 -4.5(5) .
C31 C32 C33 C34 172.8(3) .
C32 C33 C34 C35 1.7(5) .
C32 C33 C34 C01D -174.9(3) .
C41 C01D C34 C35 132.8(4) .
C43 C01D C34 C35 12.5(5) .
C42 C01D C34 C35 -106.4(4) .
C41 C01D C34 C33 -50.8(5) .
C43 C01D C34 C33 -171.1(3) .
C42 C01D C34 C33 70.0(4) .
C33 C34 C35 C36 1.4(5) .
C01D C34 C35 C36 178.0(3) .
C32 N4 C36 C35 -0.6(5) .
Zn2 N4 C36 C35 -174.2(3) .
C34 C35 C36 N4 -2.1(6) .
C30 C29 C37 C39A -8.1(9) .
C28 C29 C37 C39A 170.2(8) .
C30 C29 C37 C40 178.4(5) .
C28 C29 C37 C40 -3.2(6) .
C30 C29 C37 C38A 112.3(8) .
C28 C29 C37 C38A -69.3(9) .
C30 C29 C37 C39 -56.3(6) .
C28 C29 C37 C39 122.1(5) .
C30 C29 C37 C38 57.6(6) .
C28 C29 C37 C38 -124.0(5) .
C30 C29 C37 C40A -134.1(8) .
C28 C29 C37 C40A 44.3(9) .
Zn2 O6 C44 O7 -1.6(3) .
Zn2 O6 C44 C45 179.8(3) .
Zn2 O7 C44 O6 1.8(4) .
Zn2 O7 C44 C45 -179.6(3) .
O6 C44 C45 C50 -8.7(5) .
O7 C44 C45 C50 172.7(3) .
O6 C44 C45 C46 -133.8(4) .
O7 C44 C45 C46 47.6(5) .
C44 C45 C46 C47 73.1(4) .
C50 C45 C46 C47 -54.4(4) .
C45 C46 C47 C48 57.4(4) .
C46 C47 C48 C51 174.5(3) .
C46 C47 C48 C49 -58.2(4) .
C51 C48 C49 C50 -176.6(3) .
C47 C48 C49 C50 57.3(4) .
C48 C49 C50 C45 -55.9(4) .
C44 C45 C50 C49 -71.4(4) .
C46 C45 C50 C49 53.7(4) .
Zn2 O9 C51 O8 5.4(5) 1_455
Zn2 O9 C51 C48 -172.9(2) 1_455
C49 C48 C51 O9 175.4(3) .
C47 C48 C51 O9 -59.5(4) .
C49 C48 C51 O8 -3.0(5) .
C47 C48 C51 O8 122.1(3) .
