#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:39:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179510 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/07/4340783.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_4340783
loop_
_publ_author_name
'Kalita, Alok Ch'
'Gogoi, Nayanmoni'
'Jangir, Ritambhara'
'Kuppuswamy, Subramaniam'
'Walawalkar, Mrinalini G.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Ab initio chemical synthesis of designer metal phosphate frameworks at
 ambient conditions.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8959
_journal_page_last               8969
_journal_paper_doi               10.1021/ic500810d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
C61 H77 N6 O17 P4 Zn4, C3 H7, 2(C H4 O)
;
_chemical_formula_sum            'C66 H92 N6 O19 P4 Zn4'
_chemical_formula_weight         1658.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.026(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8623(3)
_cell_length_b                   25.0146(4)
_cell_length_c                   22.1798(6)
_cell_measurement_reflns_used    32326
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7978
_cell_measurement_theta_min      3.3211
_cell_volume                     7795.4(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'OXFORD DIFFRACTIOM X CALIBUR-S'
_diffrn_measurement_method       'omega(w)-q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            88416
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.6612
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         26505
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                15327
_reflns_number_total             26505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500810d_si_002.cif
_cod_data_source_block           3_shelxl
_cod_depositor_comments
'Adding full bibliography for 4340781--4340786.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4340783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.73586(15) 0.01156(10) 0.11206(11) 0.0303(5) Uani 1 1 d . . .
C2 C 0.83172(17) 0.02650(12) 0.13203(12) 0.0417(7) Uani 1 1 d . . .
C3 C 0.89498(18) -0.01259(15) 0.12338(14) 0.0568(9) Uani 1 1 d . . .
H3 H 0.9612 -0.0051 0.1369 0.068 Uiso 1 1 calc R . .
C4 C 0.8635(2) -0.06075(14) 0.09613(15) 0.0604(9) Uani 1 1 d . . .
H4 H 0.9080 -0.0859 0.0905 0.072 Uiso 1 1 calc R . .
C5 C 0.7696(2) -0.07339(12) 0.07691(14) 0.0495(8) Uani 1 1 d . . .
H5 H 0.7493 -0.1072 0.0578 0.059 Uiso 1 1 calc R . .
C6 C 0.70257(17) -0.03739(10) 0.08485(12) 0.0347(6) Uani 1 1 d . . .
C7 C 0.8625(2) 0.08068(14) 0.15957(16) 0.0604(9) Uani 1 1 d . . .
H7 H 0.8272 0.0886 0.1900 0.072 Uiso 1 1 calc R . .
C8 C 0.8350(3) 0.12332(14) 0.10808(19) 0.0781(11) Uani 1 1 d . . .
H8A H 0.8513 0.1587 0.1277 0.117 Uiso 1 1 calc R . .
H8B H 0.7664 0.1215 0.0855 0.117 Uiso 1 1 calc R . .
H8C H 0.8696 0.1173 0.0779 0.117 Uiso 1 1 calc R . .
C9 C 0.9703(2) 0.08384(18) 0.19781(18) 0.0918(14) Uani 1 1 d . . .
H9A H 0.9860 0.1199 0.2154 0.138 Uiso 1 1 calc R . .
H9B H 1.0072 0.0758 0.1695 0.138 Uiso 1 1 calc R . .
H9C H 0.9859 0.0578 0.2327 0.138 Uiso 1 1 calc R . .
C10 C 0.59785(18) -0.05140(10) 0.06432(13) 0.0397(7) Uani 1 1 d . . .
H10 H 0.5622 -0.0169 0.0590 0.048 Uiso 1 1 calc R . .
C11 C 0.5617(2) -0.08038(15) 0.00049(17) 0.0712(11) Uani 1 1 d . . .
H11A H 0.4929 -0.0860 -0.0111 0.107 Uiso 1 1 calc R . .
H11B H 0.5939 -0.1150 0.0039 0.107 Uiso 1 1 calc R . .
H11C H 0.5751 -0.0587 -0.0324 0.107 Uiso 1 1 calc R . .
C12 C 0.5743(2) -0.08256(13) 0.11610(17) 0.0614(9) Uani 1 1 d . . .
H12A H 0.5064 -0.0914 0.1015 0.092 Uiso 1 1 calc R . .
H12B H 0.5895 -0.0608 0.1549 0.092 Uiso 1 1 calc R . .
H12C H 0.6118 -0.1156 0.1253 0.092 Uiso 1 1 calc R . .
C13 C 0.90519(15) 0.13591(9) 0.45681(11) 0.0287(5) Uani 1 1 d . A .
C14 C 0.98045(15) 0.11359(10) 0.44133(12) 0.0349(6) Uani 1 1 d . . .
C15 C 1.05676(18) 0.14700(13) 0.44345(14) 0.0544(9) Uani 1 1 d . . .
H15 H 1.1094 0.1331 0.4330 0.065 Uiso 1 1 calc R . .
C16 C 1.0562(2) 0.19987(13) 0.46054(16) 0.0645(10) Uani 1 1 d . . .
H16 H 1.1086 0.2222 0.4621 0.077 Uiso 1 1 calc R . .
C17 C 0.9805(2) 0.22059(12) 0.47535(16) 0.0598(9) Uani 1 1 d . A .
H17 H 0.9812 0.2573 0.4867 0.072 Uiso 1 1 calc R . .
C18 C 0.90251(18) 0.18907(11) 0.47417(14) 0.0445(7) Uani 1 1 d . . .
C19 C 0.97965(16) 0.05590(11) 0.42069(14) 0.0418(7) Uani 1 1 d . . .
H19 H 0.9254 0.0375 0.4294 0.050 Uiso 1 1 calc R . .
C20 C 0.9633(2) 0.05241(13) 0.34887(15) 0.0561(9) Uani 1 1 d . . .
H20A H 0.9687 0.0151 0.3370 0.084 Uiso 1 1 calc R . .
H20B H 1.0111 0.0741 0.3384 0.084 Uiso 1 1 calc R . .
H20C H 0.8996 0.0659 0.3253 0.084 Uiso 1 1 calc R . .
C21 C 1.07140(18) 0.02636(14) 0.45750(17) 0.0620(9) Uani 1 1 d . . .
H21A H 1.0652 -0.0115 0.4455 0.093 Uiso 1 1 calc R . .
H21B H 1.0826 0.0297 0.5034 0.093 Uiso 1 1 calc R . .
H21C H 1.1250 0.0420 0.4471 0.093 Uiso 1 1 calc R . .
C22 C 0.8144(4) 0.2080(2) 0.4969(2) 0.0386(14) Uani 0.583(2) 1 d PD A 1
H22 H 0.7844 0.1761 0.5096 0.046 Uiso 0.583(2) 1 calc PR A 1
C23 C 0.7434(4) 0.2344(2) 0.4393(3) 0.0564(12) Uani 0.583(2) 1 d PD A 1
H23A H 0.6864 0.2446 0.4496 0.085 Uiso 0.583(2) 1 calc PR A 1
H23B H 0.7258 0.2094 0.4034 0.085 Uiso 0.583(2) 1 calc PR A 1
H23C H 0.7722 0.2664 0.4278 0.085 Uiso 0.583(2) 1 calc PR A 1
C24 C 0.8469(5) 0.2473(2) 0.5531(3) 0.0748(16) Uani 0.583(2) 1 d PD A 1
H24A H 0.8682 0.2807 0.5388 0.112 Uiso 0.583(2) 1 calc PR A 1
H24B H 0.8996 0.2315 0.5874 0.112 Uiso 0.583(2) 1 calc PR A 1
H24C H 0.7938 0.2548 0.5688 0.112 Uiso 0.583(2) 1 calc PR A 1
C22A C 0.8236(7) 0.2159(3) 0.4779(4) 0.0386(14) Uani 0.417(2) 1 d PD A 2
H22A H 0.7665 0.2001 0.4452 0.046 Uiso 0.417(2) 1 calc PR A 2
C23A C 0.8171(5) 0.2022(3) 0.5444(4) 0.0564(12) Uani 0.417(2) 1 d PD A 2
H23D H 0.8197 0.1633 0.5502 0.085 Uiso 0.417(2) 1 calc PR A 2
H23E H 0.7570 0.2158 0.5476 0.085 Uiso 0.417(2) 1 calc PR A 2
H23F H 0.8705 0.2187 0.5774 0.085 Uiso 0.417(2) 1 calc PR A 2
C24A C 0.8172(7) 0.2774(3) 0.4696(4) 0.0748(16) Uani 0.417(2) 1 d PD A 2
H24D H 0.8701 0.2942 0.5028 0.112 Uiso 0.417(2) 1 calc PR A 2
H24E H 0.7567 0.2900 0.4731 0.112 Uiso 0.417(2) 1 calc PR A 2
H24F H 0.8208 0.2868 0.4275 0.112 Uiso 0.417(2) 1 calc PR A 2
C25 C 0.33805(16) -0.08177(13) 0.28081(15) 0.0253(8) Uani 0.583(2) 1 d PG A 1
C26 C 0.3254(2) -0.11187(15) 0.22598(17) 0.0371(9) Uani 0.583(2) 1 d PG A 1
C27 C 0.2342(2) -0.12172(16) 0.18447(16) 0.0484(13) Uani 0.583(2) 1 d PG A 1
H27A H 0.2256 -0.1423 0.1470 0.058 Uiso 0.583(2) 1 calc PR A 1
C28 C 0.15564(18) -0.10147(16) 0.19779(17) 0.0542(19) Uani 0.583(2) 1 d PG A 1
H28A H 0.0933 -0.1082 0.1694 0.065 Uiso 0.583(2) 1 calc PR A 1
C29 C 0.16828(16) -0.07137(14) 0.25262(18) 0.0468(16) Uani 0.583(2) 1 d PG A 1
H29A H 0.1146 -0.0575 0.2617 0.056 Uiso 0.583(2) 1 calc PR A 1
C30 C 0.2595(2) -0.06152(12) 0.29413(14) 0.0306(11) Uani 0.583(2) 1 d PG A 1
C25A C 0.3366(3) -0.0808(2) 0.2645(2) 0.0253(8) Uani 0.417(2) 1 d PG A 2
C26A C 0.3426(3) -0.1182(2) 0.2197(3) 0.0371(9) Uani 0.417(2) 1 d PG A 2
C27A C 0.2605(4) -0.1357(2) 0.1729(3) 0.0484(13) Uani 0.417(2) 1 d PG A 2
H27B H 0.2647 -0.1613 0.1422 0.058 Uiso 0.417(2) 1 calc PR A 2
C28A C 0.1723(3) -0.1158(2) 0.1710(3) 0.065(3) Uani 0.417(2) 1 d PG A 2
H28B H 0.1162 -0.1277 0.1390 0.078 Uiso 0.417(2) 1 calc PR A 2
C29A C 0.1662(2) -0.0784(2) 0.2158(3) 0.0468(16) Uani 0.417(2) 1 d PG A 2
H29B H 0.1059 -0.0648 0.2145 0.056 Uiso 0.417(2) 1 calc PR A 2
C30A C 0.2483(3) -0.06089(18) 0.2626(2) 0.0306(11) Uani 0.417(2) 1 d PG A 2
C31 C 0.4222(6) -0.1352(3) 0.2161(4) 0.0569(11) Uani 0.583(2) 1 d PD A 1
H31A H 0.4661 -0.1048 0.2169 0.068 Uiso 0.583(2) 1 calc PR A 1
C32 C 0.3950(4) -0.1624(3) 0.1509(3) 0.0832(19) Uani 0.583(2) 1 d PD A 1
H32A H 0.3565 -0.1379 0.1181 0.125 Uiso 0.583(2) 1 calc PR A 1
H32B H 0.3582 -0.1948 0.1514 0.125 Uiso 0.583(2) 1 calc PR A 1
H32C H 0.4529 -0.1720 0.1413 0.125 Uiso 0.583(2) 1 calc PR A 1
C33 C 0.4737(6) -0.1754(3) 0.2701(4) 0.0655(17) Uani 0.583(2) 1 d PD A 1
H33A H 0.5350 -0.1857 0.2658 0.098 Uiso 0.583(2) 1 calc PR A 1
H33B H 0.4341 -0.2073 0.2667 0.098 Uiso 0.583(2) 1 calc PR A 1
H33C H 0.4845 -0.1585 0.3117 0.098 Uiso 0.583(2) 1 calc PR A 1
C31A C 0.4282(10) -0.1443(4) 0.2212(5) 0.0569(11) Uani 0.417(2) 1 d PD A 2
H31B H 0.4751 -0.1145 0.2259 0.068 Uiso 0.417(2) 1 calc PR A 2
C32A C 0.4698(9) -0.1780(5) 0.2824(5) 0.0832(19) Uani 0.417(2) 1 d PD A 2
H32D H 0.4809 -0.1550 0.3199 0.125 Uiso 0.417(2) 1 calc PR A 2
H32E H 0.5301 -0.1941 0.2828 0.125 Uiso 0.417(2) 1 calc PR A 2
H32F H 0.4247 -0.2063 0.2834 0.125 Uiso 0.417(2) 1 calc PR A 2
C33A C 0.4377(6) -0.1783(3) 0.1650(4) 0.0655(17) Uani 0.417(2) 1 d PD A 2
H33D H 0.5049 -0.1868 0.1726 0.098 Uiso 0.417(2) 1 calc PR A 2
H33E H 0.4127 -0.1581 0.1251 0.098 Uiso 0.417(2) 1 calc PR A 2
H33F H 0.4014 -0.2115 0.1617 0.098 Uiso 0.417(2) 1 calc PR A 2
C34 C 0.2713(3) -0.03025(16) 0.3534(3) 0.0546(14) Uani 0.723(4) 1 d PD A 1
H34A H 0.3412 -0.0296 0.3771 0.065 Uiso 0.723(4) 1 calc PR A 1
C35 C 0.2410(4) 0.02832(19) 0.3408(3) 0.0895(18) Uani 0.723(4) 1 d PDU A 1
H35A H 0.2750 0.0448 0.3144 0.134 Uiso 0.723(4) 1 calc PR A 1
H35B H 0.2563 0.0475 0.3814 0.134 Uiso 0.723(4) 1 calc PR A 1
H35C H 0.1723 0.0302 0.3184 0.134 Uiso 0.723(4) 1 calc PR A 1
C36 C 0.2254(4) -0.0576(2) 0.3975(3) 0.0836(18) Uani 0.723(4) 1 d PD A 1
H36A H 0.2502 -0.0941 0.4066 0.125 Uiso 0.723(4) 1 calc PR A 1
H36B H 0.1563 -0.0588 0.3768 0.125 Uiso 0.723(4) 1 calc PR A 1
H36C H 0.2404 -0.0374 0.4375 0.125 Uiso 0.723(4) 1 calc PR A 1
C34A C 0.2426(7) -0.0248(4) 0.3117(6) 0.0546(14) Uani 0.277(4) 1 d PD A 2
H34B H 0.3082 -0.0166 0.3409 0.065 Uiso 0.277(4) 1 calc PR A 2
C35A C 0.1905(11) 0.0276(5) 0.2851(8) 0.0895(18) Uani 0.277(4) 1 d PDU A 2
H35D H 0.2287 0.0483 0.2648 0.134 Uiso 0.277(4) 1 calc PR A 2
H35E H 0.1812 0.0485 0.3199 0.134 Uiso 0.277(4) 1 calc PR A 2
H35F H 0.1286 0.0194 0.2535 0.134 Uiso 0.277(4) 1 calc PR A 2
C36A C 0.1810(10) -0.0476(6) 0.3517(8) 0.0836(18) Uani 0.277(4) 1 d PD A 2
H36D H 0.1140 -0.0488 0.3249 0.125 Uiso 0.277(4) 1 calc PR A 2
H36E H 0.1879 -0.0244 0.3885 0.125 Uiso 0.277(4) 1 calc PR A 2
H36F H 0.2028 -0.0837 0.3665 0.125 Uiso 0.277(4) 1 calc PR A 2
C37 C 0.29671(15) 0.21797(9) 0.22562(13) 0.0312(6) Uani 1 1 d . B .
C38 C 0.25842(18) 0.22441(11) 0.15935(15) 0.0479(8) Uani 1 1 d . . .
C39 C 0.1601(2) 0.22312(14) 0.13302(19) 0.0727(11) Uani 1 1 d . . .
H39 H 0.1310 0.2279 0.0884 0.087 Uiso 1 1 calc R . .
C40 C 0.1042(2) 0.21491(14) 0.1711(2) 0.0816(14) Uani 1 1 d . . .
H40 H 0.0371 0.2121 0.1519 0.098 Uiso 1 1 calc R . .
C41 C 0.14348(19) 0.21080(12) 0.2362(2) 0.0620(10) Uani 1 1 d . B .
H41 H 0.1032 0.2061 0.2614 0.074 Uiso 1 1 calc R . .
C42 C 0.24303(16) 0.21350(9) 0.26611(15) 0.0380(7) Uani 1 1 d . . .
C43 C 0.3186(2) 0.23655(13) 0.11788(16) 0.0608(9) Uani 1 1 d . . .
H43 H 0.3869 0.2318 0.1442 0.073 Uiso 1 1 calc R . .
C44 C 0.2970(3) 0.19947(16) 0.06076(18) 0.0918(13) Uani 1 1 d . . .
H44A H 0.3355 0.2099 0.0342 0.138 Uiso 1 1 calc R . .
H44B H 0.2294 0.2020 0.0356 0.138 Uiso 1 1 calc R . .
H44C H 0.3122 0.1626 0.0755 0.138 Uiso 1 1 calc R . .
C45 C 0.3038(3) 0.29493(15) 0.0963(2) 0.0875(13) Uani 1 1 d . . .
H45A H 0.3388 0.3022 0.0665 0.131 Uiso 1 1 calc R . .
H45B H 0.3274 0.3184 0.1334 0.131 Uiso 1 1 calc R . .
H45C H 0.2358 0.3016 0.0749 0.131 Uiso 1 1 calc R . .
C46 C 0.2857(5) 0.2173(3) 0.3360(4) 0.0487(9) Uani 0.584(6) 1 d PD B 1
H46A H 0.3564 0.2172 0.3461 0.058 Uiso 0.584(6) 1 calc PR B 1
C47 C 0.2610(5) 0.1708(3) 0.3723(4) 0.095(2) Uani 0.584(6) 1 d PD B 1
H47A H 0.3004 0.1727 0.4173 0.143 Uiso 0.584(6) 1 calc PR B 1
H47B H 0.2730 0.1370 0.3540 0.143 Uiso 0.584(6) 1 calc PR B 1
H47C H 0.1936 0.1729 0.3688 0.143 Uiso 0.584(6) 1 calc PR B 1
C48 C 0.2588(6) 0.2708(3) 0.3614(4) 0.076(2) Uani 0.584(6) 1 d PD B 1
H48A H 0.3030 0.2777 0.4043 0.114 Uiso 0.584(6) 1 calc PR B 1
H48B H 0.1938 0.2684 0.3629 0.114 Uiso 0.584(6) 1 calc PR B 1
H48C H 0.2625 0.3000 0.3329 0.114 Uiso 0.584(6) 1 calc PR B 1
C46A C 0.2878(8) 0.2112(4) 0.3384(6) 0.0487(9) Uani 0.416(6) 1 d PD B 2
H46B H 0.3498 0.1918 0.3495 0.058 Uiso 0.416(6) 1 calc PR B 2
C47A C 0.2233(7) 0.1830(5) 0.3700(7) 0.095(2) Uani 0.416(6) 1 d PD B 2
H47D H 0.2014 0.1489 0.3482 0.143 Uiso 0.416(6) 1 calc PR B 2
H47E H 0.1683 0.2056 0.3669 0.143 Uiso 0.416(6) 1 calc PR B 2
H47F H 0.2590 0.1762 0.4149 0.143 Uiso 0.416(6) 1 calc PR B 2
C48A C 0.3069(8) 0.2704(4) 0.3604(6) 0.076(2) Uani 0.416(6) 1 d PD B 2
H48D H 0.3552 0.2855 0.3440 0.114 Uiso 0.416(6) 1 calc PR B 2
H48E H 0.3298 0.2719 0.4071 0.114 Uiso 0.416(6) 1 calc PR B 2
H48F H 0.2479 0.2910 0.3439 0.114 Uiso 0.416(6) 1 calc PR B 2
C49 C 0.75002(15) 0.25094(9) 0.21137(12) 0.0306(6) Uani 1 1 d . . .
H49 H 0.6877 0.2523 0.1813 0.037 Uiso 1 1 calc R . .
C50 C 0.81798(15) 0.28570(9) 0.20381(13) 0.0320(6) Uani 1 1 d . . .
H50 H 0.8031 0.3105 0.1695 0.038 Uiso 1 1 calc R . .
C51 C 0.90821(14) 0.28295(8) 0.24801(12) 0.0268(5) Uani 1 1 d . . .
C52 C 0.92643(16) 0.24852(10) 0.29821(13) 0.0377(6) Uani 1 1 d . . .
H52 H 0.9873 0.2479 0.3302 0.045 Uiso 1 1 calc R . .
C53 C 0.85515(15) 0.21459(10) 0.30195(12) 0.0332(6) Uani 1 1 d . . .
H53 H 0.8685 0.1897 0.3361 0.040 Uiso 1 1 calc R . .
C54 C 1.05944(14) 0.36614(8) 0.19400(12) 0.0264(5) Uani 1 1 d . . .
C55 C 1.07708(18) 0.37460(11) 0.13769(13) 0.0450(7) Uani 1 1 d . . .
H55 H 1.0393 0.3577 0.0994 0.054 Uiso 1 1 calc R . .
C56 C 0.84909(18) -0.09183(10) 0.36209(13) 0.0412(7) Uani 1 1 d . . .
H56 H 0.8363 -0.0863 0.4009 0.049 Uiso 1 1 calc R . .
C57 C 0.81407(19) -0.07517(11) 0.25594(14) 0.0495(8) Uani 1 1 d . . .
H57 H 0.7766 -0.0573 0.2184 0.059 Uiso 1 1 calc R . .
C58 C 1.11427(19) 0.39130(11) 0.24754(14) 0.0502(8) Uani 1 1 d . . .
H58 H 1.1034 0.3859 0.2870 0.060 Uiso 1 1 calc R . .
C59 C 0.28709(18) -0.00371(11) 0.08721(15) 0.0497(8) Uani 1 1 d . . .
H59 H 0.3416 -0.0246 0.0898 0.060 Uiso 1 1 calc R . .
C60 C 0.1992(2) -0.02137(13) 0.04911(16) 0.0615(10) Uani 1 1 d . . .
H60 H 0.1931 -0.0538 0.0257 0.074 Uiso 1 1 calc R . .
C61 C 0.12221(18) 0.00827(13) 0.04570(14) 0.0513(8) Uani 1 1 d . . .
C62 C 0.13204(17) 0.05532(14) 0.07855(15) 0.0586(9) Uani 1 1 d . . .
H62 H 0.0782 0.0769 0.0757 0.070 Uiso 1 1 calc R . .
C63 C 0.22386(17) 0.07092(13) 0.11675(14) 0.0514(8) Uani 1 1 d . . .
H63 H 0.2318 0.1033 0.1402 0.062 Uiso 1 1 calc R . .
N1 N 0.76790(11) 0.21570(7) 0.25890(9) 0.0220(4) Uani 1 1 d . . .
N2 N 0.98567(12) 0.31698(7) 0.24654(11) 0.0322(5) Uani 1 1 d . . .
N3 N 0.98090(12) 0.33169(7) 0.19235(10) 0.0304(5) Uani 1 1 d . . .
N4 N 0.79516(12) -0.06686(7) 0.31000(9) 0.0244(4) Uani 1 1 d . . .
N5 N 0.29891(12) 0.04155(8) 0.12062(10) 0.0311(5) Uani 1 1 d . . .
N6 N 0.02870(16) -0.01680(11) 0.00377(13) 0.0573(7) Uani 1 1 d . . .
O1 O 0.64449(10) 0.11825(6) 0.18902(7) 0.0256(3) Uani 1 1 d . . .
O2 O 0.69478(10) 0.02520(6) 0.22998(7) 0.0259(4) Uani 1 1 d . . .
O3 O 0.52934(9) 0.04220(6) 0.15334(8) 0.0268(4) Uani 1 1 d . . .
O4 O 0.66920(10) 0.04980(6) 0.11599(7) 0.0264(4) Uani 1 1 d . . .
O5 O 0.75102(9) 0.12344(6) 0.34151(7) 0.0240(3) Uani 1 1 d . . .
O6 O 0.74530(9) 0.03098(6) 0.38420(7) 0.0242(3) Uani 1 1 d . . .
O7 O 0.65546(10) 0.10559(6) 0.41501(8) 0.0273(4) Uani 1 1 d . . .
O8 O 0.83021(9) 0.10308(6) 0.45757(7) 0.0245(3) Uani 1 1 d . . .
O9 O 0.57556(9) -0.04052(6) 0.30354(8) 0.0290(4) Uani 1 1 d . . .
O10 O 0.42572(10) 0.01349(6) 0.25231(8) 0.0284(4) Uani 1 1 d . . .
O11 O 0.50232(10) 0.01348(6) 0.37136(8) 0.0252(3) Uani 1 1 d . . .
O12 O 0.42403(10) -0.06856(5) 0.31686(8) 0.0286(4) Uani 1 1 d . . .
O13 O 0.42084(10) 0.13496(6) 0.20154(8) 0.0269(4) Uani 1 1 d . . .
O14 O 0.44960(10) 0.13659(6) 0.31945(8) 0.0272(4) Uani 1 1 d . . .
O15 O 0.55824(9) 0.18853(6) 0.27401(8) 0.0259(4) Uani 1 1 d . . .
O16 O 0.39624(9) 0.21969(5) 0.25404(8) 0.0225(3) Uani 1 1 d . . .
O17 O 0.48702(13) 0.10516(7) 0.46171(9) 0.0419(5) Uani 1 1 d D . .
H17O H 0.4628(19) 0.0840(11) 0.4744(15) 0.050 Uiso 1 1 d . . .
C64 C 0.5336(3) 0.14411(18) 0.5067(2) 0.1279(17) Uani 1 1 d D . .
H64A H 0.5291 0.1346 0.5484 0.192 Uiso 1 1 calc R . .
H64B H 0.5036 0.1790 0.4934 0.192 Uiso 1 1 calc R . .
H64C H 0.6008 0.1459 0.5095 0.192 Uiso 1 1 calc R . .
O18 O 0.59030(14) -0.03925(8) 0.48212(10) 0.0563(6) Uani 1 1 d D . .
H18 H 0.5537 -0.0258 0.4483 0.084 Uiso 1 1 calc R . .
C65 C 0.6692(2) -0.06412(16) 0.4696(2) 0.0876(13) Uani 1 1 d D . .
H65A H 0.7125 -0.0365 0.4639 0.131 Uiso 1 1 calc R . .
H65B H 0.6459 -0.0858 0.4308 0.131 Uiso 1 1 calc R . .
H65C H 0.7032 -0.0870 0.5057 0.131 Uiso 1 1 calc R . .
O19 O 0.5576(7) 0.2085(5) 0.1005(5) 0.1196(18) Uani 0.483(6) 1 d PD C 1
H19A H 0.5316 0.2384 0.1004 0.179 Uiso 0.483(6) 1 calc PR C 1
C66 C 0.5770(6) 0.2021(4) 0.0445(5) 0.079(2) Uani 0.483(6) 1 d PD C 1
H66A H 0.5804 0.2372 0.0258 0.119 Uiso 0.483(6) 1 calc PR C 1
H66B H 0.5264 0.1809 0.0147 0.119 Uiso 0.483(6) 1 calc PR C 1
H66C H 0.6380 0.1836 0.0531 0.119 Uiso 0.483(6) 1 calc PR C 1
O19A O 0.5387(7) 0.2012(5) 0.1021(6) 0.1196(18) Uani 0.517(6) 1 d PD C 2
H19B H 0.5219 0.1718 0.1134 0.179 Uiso 0.517(6) 1 calc PR C 2
C66A C 0.6192(6) 0.1941(3) 0.0865(5) 0.079(2) Uani 0.517(6) 1 d PD C 2
H66D H 0.6750 0.1964 0.1251 0.119 Uiso 0.517(6) 1 calc PR C 2
H66E H 0.6230 0.2220 0.0564 0.119 Uiso 0.517(6) 1 calc PR C 2
H66F H 0.6174 0.1589 0.0668 0.119 Uiso 0.517(6) 1 calc PR C 2
P1 P 0.63276(4) 0.05879(2) 0.17627(3) 0.01997(11) Uani 1 1 d . . .
P2 P 0.73955(3) 0.09018(2) 0.39538(3) 0.01911(11) Uani 1 1 d . A .
P3 P 0.48502(4) -0.01744(2) 0.30941(3) 0.02106(12) Uani 1 1 d . A .
P4 P 0.45979(3) 0.16644(2) 0.26293(3) 0.01914(12) Uani 1 1 d . B .
Zn1 Zn 0.672084(15) 0.159462(9) 0.266612(12) 0.01767(5) Uani 1 1 d . . .
Zn2 Zn 0.694972(15) -0.009833(9) 0.307565(12) 0.01920(5) Uani 1 1 d . . .
Zn3 Zn 0.428436(15) 0.060507(10) 0.185201(13) 0.02079(6) Uani 1 1 d . . .
Zn4 Zn 0.522365(15) 0.089764(9) 0.384808(12) 0.01986(5) 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 0.0033 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'
P P 0.1023 0.0942 '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
C6 C1 C2 123.9(2) . .
C6 C1 O4 118.18(19) . .
C2 C1 O4 117.8(2) . .
C1 C2 C3 115.3(3) . .
C1 C2 C7 121.1(2) . .
C3 C2 C7 123.7(2) . .
C4 C3 C2 121.7(3) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 121.0(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 120.9(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C1 C6 C5 117.2(2) . .
C1 C6 C10 121.5(2) . .
C5 C6 C10 121.3(2) . .
C2 C7 C8 111.0(3) . .
C2 C7 C9 113.2(3) . .
C8 C7 C9 110.6(3) . .
C2 C7 H7 107.3 . .
C8 C7 H7 107.3 . .
C9 C7 H7 107.3 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C12 111.0(2) . .
C6 C10 C11 114.0(2) . .
C12 C10 C11 111.1(2) . .
C6 C10 H10 106.8 . .
C12 C10 H10 106.8 . .
C11 C10 H10 106.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 O8 117.9(2) . .
C18 C13 C14 123.5(2) . .
O8 C13 C14 118.6(2) . .
C13 C14 C15 117.5(3) . .
C13 C14 C19 122.0(2) . .
C15 C14 C19 120.5(2) . .
C16 C15 C14 120.4(3) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C15 120.6(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 121.5(3) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C22A C18 C13 125.8(4) . .
C22A C18 C17 116.3(4) . .
C13 C18 C17 116.6(3) . .
C22A C18 C22 17.8(4) . .
C13 C18 C22 117.7(3) . .
C17 C18 C22 125.4(3) . .
C14 C19 C21 112.4(2) . .
C14 C19 C20 110.6(2) . .
C21 C19 C20 109.8(2) . .
C14 C19 H19 108.0 . .
C21 C19 H19 108.0 . .
C20 C19 H19 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C24 110.6(5) . .
C23 C22 C18 106.1(4) . .
C24 C22 C18 111.5(5) . .
C23 C22 H22 109.5 . .
C24 C22 H22 109.5 . .
C18 C22 H22 109.5 . .
C18 C22A C23A 105.5(6) . .
C18 C22A C24A 119.8(7) . .
C23A C22A C24A 108.3(7) . .
C18 C22A H22A 107.6 . .
C23A C22A H22A 107.6 . .
C24A C22A H22A 107.6 . .
C22A C23A H23D 109.5 . .
C22A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C22A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C22A C24A H24D 109.5 . .
C22A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C22A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
O12 C25 C26 119.8(2) . .
O12 C25 C30 119.9(2) . .
C26 C25 C30 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 C31 124.0(3) . .
C25 C26 C31 115.9(3) . .
C28 C27 C26 120.0 . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 C34 119.1(2) . .
C25 C30 C34 120.9(2) . .
C26A C25A C30A 120.0 . .
C26A C25A O12 117.3(3) . .
C30A C25A O12 122.3(3) . .
C25A C26A C27A 120.0 . .
C25A C26A C31A 124.0(6) . .
C27A C26A C31A 115.8(6) . .
C28A C27A C26A 120.0 . .
C28A C27A H27B 120.0 . .
C26A C27A H27B 120.0 . .
C29A C28A C27A 120.0 . .
C29A C28A H28B 120.0 . .
C27A C28A H28B 120.0 . .
C28A C29A C30A 120.0 . .
C28A C29A H29B 120.0 . .
C30A C29A H29B 120.0 . .
C29A C30A C25A 120.0 . .
C29A C30A C34A 120.6(5) . .
C25A C30A C34A 119.3(5) . .
C32 C31 C33 110.6(6) . .
C32 C31 C26 108.3(5) . .
C33 C31 C26 111.2(6) . .
C32 C31 H31A 108.9 . .
C33 C31 H31A 108.9 . .
C26 C31 H31A 108.9 . .
C26A C31A C32A 111.7(11) . .
C26A C31A C33A 123.2(9) . .
C32A C31A C33A 106.9(9) . .
C26A C31A H31B 104.4 . .
C32A C31A H31B 104.4 . .
C33A C31A H31B 104.4 . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C31A C33A H33D 109.5 . .
C31A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C30 C34 C36 112.5(4) . .
C30 C34 C35 113.4(4) . .
C36 C34 C35 112.3(4) . .
C30 C34 H34A 106.0 . .
C36 C34 H34A 106.0 . .
C35 C34 H34A 106.0 . .
C30A C34A C35A 112.9(10) . .
C30A C34A C36A 112.9(9) . .
C35A C34A C36A 102.3(9) . .
C30A C34A H34B 109.5 . .
C35A C34A H34B 109.5 . .
C36A C34A H34B 109.5 . .
C34A C35A H35D 109.5 . .
C34A C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C34A C35A H35F 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
C34A C36A H36D 109.5 . .
C34A C36A H36E 109.5 . .
H36D C36A H36E 109.5 . .
C34A C36A H36F 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
C42 C37 C38 124.5(2) . .
C42 C37 O16 117.1(2) . .
C38 C37 O16 118.3(2) . .
C39 C38 C37 116.8(3) . .
C39 C38 C43 120.1(3) . .
C37 C38 C43 123.0(2) . .
C40 C39 C38 120.5(3) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C41 C40 C39 121.3(3) . .
C41 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
C40 C41 C42 120.8(3) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C37 C42 C41 115.8(3) . .
C37 C42 C46 122.3(4) . .
C41 C42 C46 121.5(4) . .
C37 C42 C46A 122.6(5) . .
C41 C42 C46A 121.6(5) . .
C46 C42 C46A 5.8(6) . .
C38 C43 C44 112.4(3) . .
C38 C43 C45 109.3(3) . .
C44 C43 C45 110.6(3) . .
C38 C43 H43 108.2 . .
C44 C43 H43 108.2 . .
C45 C43 H43 108.2 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C42 C46 C47 114.3(6) . .
C42 C46 C48 111.3(6) . .
C47 C46 C48 109.3(7) . .
C42 C46 H46A 107.2 . .
C47 C46 H46A 107.2 . .
C48 C46 H46A 107.2 . .
C42 C46A C47A 112.0(9) . .
C42 C46A C48A 105.5(8) . .
C47A C46A C48A 112.0(10) . .
C42 C46A H46B 109.1 . .
C47A C46A H46B 109.1 . .
C48A C46A H46B 109.1 . .
C46A C47A H47D 109.5 . .
C46A C47A H47E 109.5 . .
H47D C47A H47E 109.5 . .
C46A C47A H47F 109.5 . .
H47D C47A H47F 109.5 . .
H47E C47A H47F 109.5 . .
C46A C48A H48D 109.5 . .
C46A C48A H48E 109.5 . .
H48D C48A H48E 109.5 . .
C46A C48A H48F 109.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
N1 C49 C50 123.1(2) . .
N1 C49 H49 118.4 . .
C50 C49 H49 118.4 . .
C51 C50 C49 117.5(2) . .
C51 C50 H50 121.3 . .
C49 C50 H50 121.3 . .
C52 C51 C50 120.0(2) . .
C52 C51 N2 116.4(2) . .
C50 C51 N2 123.6(2) . .
C51 C52 C53 119.0(2) . .
C51 C52 H52 120.5 . .
C53 C52 H52 120.5 . .
N1 C53 C52 121.9(2) . .
N1 C53 H53 119.0 . .
C52 C53 H53 119.0 . .
C58 C54 C55 119.1(2) . .
C58 C54 N3 123.4(2) . .
C55 C54 N3 117.5(2) . .
C54 C55 C56 118.5(2) . 2_755
C54 C55 H55 120.7 . .
C56 C55 H55 120.7 2_755 .
N4 C56 C55 122.9(2) . 2_745
N4 C56 H56 118.6 . .
C55 C56 H56 118.6 2_745 .
N4 C57 C58 122.6(3) . 2_745
N4 C57 H57 118.7 . .
C58 C57 H57 118.7 2_745 .
C54 C58 C57 119.2(3) . 2_755
C54 C58 H58 120.4 . .
C57 C58 H58 120.4 2_755 .
N5 C59 C60 122.7(3) . .
N5 C59 H59 118.6 . .
C60 C59 H59 118.6 . .
C61 C60 C59 118.5(3) . .
C61 C60 H60 120.7 . .
C59 C60 H60 120.7 . .
C60 C61 C62 120.2(2) . .
C60 C61 N6 113.3(3) . .
C62 C61 N6 126.5(3) . .
C61 C62 C63 118.3(3) . .
C61 C62 H62 120.8 . .
C63 C62 H62 120.8 . .
N5 C63 C62 121.3(3) . .
N5 C63 H63 119.3 . .
C62 C63 H63 119.3 . .
C49 N1 C53 118.39(18) . .
C49 N1 Zn1 123.75(14) . .
C53 N1 Zn1 117.72(15) . .
N3 N2 C51 113.88(19) . .
N2 N3 C54 111.34(19) . .
C56 N4 C57 117.69(19) . .
C56 N4 Zn2 125.26(16) . .
C57 N4 Zn2 116.66(16) . .
C63 N5 C59 118.9(2) . .
C63 N5 Zn3 120.05(17) . .
C59 N5 Zn3 120.63(16) . .
N6 N6 C61 105.5(3) 3 .
P1 O1 Zn1 131.98(10) . .
P1 O2 Zn2 141.51(9) . .
P1 O3 Zn3 130.15(10) . .
C1 O4 P1 125.61(15) . .
P2 O5 Zn1 138.51(9) . .
P2 O6 Zn2 130.02(9) . .
P2 O7 Zn4 135.16(10) . .
C13 O8 P2 123.84(14) . .
P3 O9 Zn2 133.15(9) . .
P3 O10 Zn3 145.12(9) . .
P3 O11 Zn4 127.62(9) . .
C25 O12 C25A 13.2(3) . .
C25 O12 P3 127.50(19) . .
C25A O12 P3 118.0(2) . .
P4 O13 Zn3 130.48(9) . .
P4 O14 Zn4 138.73(9) . .
P4 O15 Zn1 133.72(9) . .
C37 O16 P4 121.30(13) . .
C64 O17 Zn4 122.6(2) . .
C64 O17 H17O 114(2) . .
Zn4 O17 H17O 119(2) . .
O17 C64 H64A 109.5 . .
O17 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O17 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C65 O18 H18 109.5 . .
O18 C65 H65A 109.5 . .
O18 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
O18 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C66A O19A H19B 109.5 . .
O19A C66A H66D 109.5 . .
O19A C66A H66E 109.5 . .
H66D C66A H66E 109.5 . .
O19A C66A H66F 109.5 . .
H66D C66A H66F 109.5 . .
H66E C66A H66F 109.5 . .
O2 P1 O3 114.01(9) . .
O2 P1 O1 113.44(9) . .
O3 P1 O1 112.05(8) . .
O2 P1 O4 107.10(8) . .
O3 P1 O4 105.21(9) . .
O1 P1 O4 104.03(9) . .
O7 P2 O6 113.37(8) . .
O7 P2 O5 114.03(9) . .
O6 P2 O5 112.56(9) . .
O7 P2 O8 104.03(8) . .
O6 P2 O8 105.08(8) . .
O5 P2 O8 106.71(8) . .
O10 P3 O9 114.81(10) . .
O10 P3 O11 112.29(9) . .
O9 P3 O11 112.28(9) . .
O10 P3 O12 107.54(8) . .
O9 P3 O12 104.67(8) . .
O11 P3 O12 104.26(9) . .
O15 P4 O14 113.65(9) . .
O15 P4 O13 113.77(9) . .
O14 P4 O13 112.16(9) . .
O15 P4 O16 102.51(8) . .
O14 P4 O16 107.33(8) . .
O13 P4 O16 106.46(8) . .
O15 Zn1 O5 114.59(7) . .
O15 Zn1 O1 110.20(6) . .
O5 Zn1 O1 114.41(6) . .
O15 Zn1 N1 114.08(6) . .
O5 Zn1 N1 98.59(6) . .
O1 Zn1 N1 104.09(7) . .
O9 Zn2 O6 110.14(7) . .
O9 Zn2 O2 114.19(7) . .
O6 Zn2 O2 115.86(6) . .
O9 Zn2 N4 112.18(7) . .
O6 Zn2 N4 106.12(7) . .
O2 Zn2 N4 97.43(7) . .
O13 Zn3 O10 115.85(7) . .
O13 Zn3 O3 113.99(6) . .
O10 Zn3 O3 111.08(7) . .
O13 Zn3 N5 105.00(7) . .
O10 Zn3 N5 98.57(7) . .
O3 Zn3 N5 111.01(7) . .
O14 Zn4 O7 113.93(6) . .
O14 Zn4 O11 117.89(7) . .
O7 Zn4 O11 110.32(6) . .
O14 Zn4 O17 106.99(7) . .
O7 Zn4 O17 101.11(7) . .
O11 Zn4 O17 104.67(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.383(3) .
C1 C2 1.398(3) .
C1 O4 1.400(3) .
C2 C3 1.412(4) .
C2 C7 1.496(4) .
C3 C4 1.360(5) .
C3 H3 0.9500 .
C4 C5 1.356(4) .
C4 H4 0.9500 .
C5 C6 1.396(3) .
C5 H5 0.9500 .
C6 C10 1.513(3) .
C7 C8 1.518(5) .
C7 C9 1.552(4) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.520(4) .
C10 C11 1.524(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.389(3) .
C13 O8 1.389(2) .
C13 C14 1.390(3) .
C14 C15 1.397(3) .
C14 C19 1.513(4) .
C15 C16 1.377(4) .
C15 H15 0.9500 .
C16 C17 1.372(5) .
C16 H16 0.9500 .
C17 C18 1.395(4) .
C17 H17 0.9500 .
C18 C22A 1.377(10) .
C18 C22 1.620(7) .
C19 C21 1.532(4) .
C19 C20 1.534(4) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.517(7) .
C22 C24 1.536(7) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C22A C23A 1.547(9) .
C22A C24A 1.548(9) .
C22A H22A 1.0000 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25 O12 1.310(3) .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C26 C31 1.631(9) .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 H28A 0.9500 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 C34 1.490(5) .
C25A C26A 1.3900 .
C25A C30A 1.3900 .
C25A O12 1.465(4) .
C26A C27A 1.3900 .
C26A C31A 1.420(14) .
C27A C28A 1.3900 .
C27A H27B 0.9500 .
C28A C29A 1.3900 .
C28A H28B 0.9500 .
C29A C30A 1.3900 .
C29A H29B 0.9500 .
C30A C34A 1.438(13) .
C31 C32 1.530(8) .
C31 C33 1.560(8) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C31A C32A 1.547(12) .
C31A C33A 1.554(11) .
C31A H31B 1.0000 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34 C36 1.525(6) .
C34 C35 1.532(6) .
C34 H34A 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C34A C35A 1.540(11) .
C34A C36A 1.574(12) .
C34A H34B 1.0000 .
C35A H35D 0.9800 .
C35A H35E 0.9800 .
C35A H35F 0.9800 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C37 C42 1.387(4) .
C37 C38 1.402(4) .
C37 O16 1.407(2) .
C38 C39 1.385(4) .
C38 C43 1.508(4) .
C39 C40 1.380(5) .
C39 H39 0.9500 .
C40 C41 1.374(5) .
C40 H40 0.9500 .
C41 C42 1.412(4) .
C41 H41 0.9500 .
C42 C46 1.474(9) .
C42 C46A 1.524(14) .
C43 C44 1.518(5) .
C43 C45 1.531(4) .
C43 H43 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.525(8) .
C46 C48 1.554(8) .
C46 H46A 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C46A C47A 1.531(11) .
C46A C48A 1.554(11) .
C46A H46B 1.0000 .
C47A H47D 0.9800 .
C47A H47E 0.9800 .
C47A H47F 0.9800 .
C48A H48D 0.9800 .
C48A H48E 0.9800 .
C48A H48F 0.9800 .
C49 N1 1.333(3) .
C49 C50 1.384(3) .
C49 H49 0.9500 .
C50 C51 1.381(3) .
C50 H50 0.9500 .
C51 C52 1.363(3) .
C51 N2 1.441(3) .
C52 C53 1.381(3) .
C52 H52 0.9500 .
C53 N1 1.337(3) .
C53 H53 0.9500 .
C54 C58 1.356(3) .
C54 C55 1.374(3) .
C54 N3 1.442(3) .
C55 C56 1.381(3) 2_755
C55 H55 0.9500 .
C56 N4 1.328(3) .
C56 C55 1.381(3) 2_745
C56 H56 0.9500 .
C57 N4 1.334(3) .
C57 C58 1.377(3) 2_745
C57 H57 0.9500 .
C58 C57 1.378(3) 2_755
C58 H58 0.9500 .
C59 N5 1.333(3) .
C59 C60 1.376(3) .
C59 H59 0.9500 .
C60 C61 1.345(4) .
C60 H60 0.9500 .
C61 C62 1.367(4) .
C61 N6 1.532(3) .
C62 C63 1.407(3) .
C62 H62 0.9500 .
C63 N5 1.315(3) .
C63 H63 0.9500 .
N1 Zn1 2.0481(16) .
N2 N3 1.237(3) .
N4 Zn2 2.0501(16) .
N5 Zn3 2.0457(17) .
N6 N6 1.170(5) 3
O1 P1 1.5135(15) .
O1 Zn1 1.9319(15) .
O2 P1 1.5029(16) .
O2 Zn2 1.9303(16) .
O3 P1 1.5113(14) .
O3 Zn3 1.9102(14) .
O4 P1 1.6135(16) .
O5 P2 1.5105(16) .
O5 Zn1 1.9177(15) .
O6 P2 1.5084(15) .
O6 Zn2 1.9137(15) .
O7 P2 1.5017(15) .
O7 Zn4 1.9116(14) .
O8 P2 1.6156(15) .
O9 P3 1.5084(14) .
O9 Zn2 1.9089(14) .
O10 P3 1.5005(16) .
O10 Zn3 1.9078(16) .
O11 P3 1.5238(16) .
O11 Zn4 1.9393(14) .
O12 P3 1.6068(15) .
O13 P4 1.5150(16) .
O13 Zn3 1.9077(15) .
O14 P4 1.5085(16) .
O14 Zn4 1.9029(15) .
O15 P4 1.5073(14) .
O15 Zn1 1.8972(13) .
O16 P4 1.6075(14) .
O17 C64 1.405(4) .
O17 Zn4 1.9794(18) .
O17 H17O 0.74(3) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O18 C65 1.431(4) .
O18 H18 0.8400 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
O19 C66 1.373(11) .
O19 H19A 0.8400 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
O19A C66A 1.360(10) .
O19A H19B 0.8400 .
C66A H66D 0.9800 .
C66A H66E 0.9800 .
C66A H66F 0.9800 .
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
O17 H17O O18 0.74(3) 1.82(3) 2.554(3) 170(3) 3_656
O18 H18 O11 0.84 1.90 2.719(2) 164.3 .
O19A H19B O1 0.84 2.44 2.918(12) 117.2 .
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_4
C6 C1 C2 C3 -0.8(4) . .
O4 C1 C2 C3 -176.3(2) . .
C6 C1 C2 C7 178.4(3) . .
O4 C1 C2 C7 2.8(4) . .
C1 C2 C3 C4 1.4(4) . .
C7 C2 C3 C4 -177.7(3) . .
C2 C3 C4 C5 -0.9(5) . .
C3 C4 C5 C6 -0.3(5) . .
C2 C1 C6 C5 -0.4(4) . .
O4 C1 C6 C5 175.2(2) . .
C2 C1 C6 C10 179.8(2) . .
O4 C1 C6 C10 -4.6(4) . .
C4 C5 C6 C1 1.0(4) . .
C4 C5 C6 C10 -179.2(3) . .
C1 C2 C7 C8 -73.2(3) . .
C3 C2 C7 C8 106.0(3) . .
C1 C2 C7 C9 161.8(3) . .
C3 C2 C7 C9 -19.1(4) . .
C1 C6 C10 C12 -95.4(3) . .
C5 C6 C10 C12 84.8(3) . .
C1 C6 C10 C11 138.3(3) . .
C5 C6 C10 C11 -41.5(4) . .
C18 C13 C14 C15 -0.1(4) . .
O8 C13 C14 C15 -177.5(2) . .
C18 C13 C14 C19 -178.1(2) . .
O8 C13 C14 C19 4.6(3) . .
C13 C14 C15 C16 0.2(4) . .
C19 C14 C15 C16 178.2(3) . .
C14 C15 C16 C17 -0.4(5) . .
C15 C16 C17 C18 0.5(5) . .
O8 C13 C18 C22A -16.1(6) . .
C14 C13 C18 C22A 166.6(5) . .
O8 C13 C18 C17 177.6(2) . .
C14 C13 C18 C17 0.3(4) . .
O8 C13 C18 C22 2.6(4) . .
C14 C13 C18 C22 -174.7(3) . .
C16 C17 C18 C22A -168.1(5) . .
C16 C17 C18 C13 -0.4(4) . .
C16 C17 C18 C22 174.1(3) . .
C13 C14 C19 C21 -130.4(3) . .
C15 C14 C19 C21 51.7(4) . .
C13 C14 C19 C20 106.5(3) . .
C15 C14 C19 C20 -71.4(3) . .
C22A C18 C22 C23 22.8(15) . .
C13 C18 C22 C23 -98.8(4) . .
C17 C18 C22 C23 86.7(5) . .
C22A C18 C22 C24 -97.7(17) . .
C13 C18 C22 C24 140.7(4) . .
C17 C18 C22 C24 -33.8(5) . .
C13 C18 C22A C23A 83.5(7) . .
C17 C18 C22A C23A -110.2(6) . .
C22 C18 C22A C23A 15.1(13) . .
C13 C18 C22A C24A -154.2(6) . .
C17 C18 C22A C24A 12.1(9) . .
C22 C18 C22A C24A 137(2) . .
O12 C25 C26 C27 -174.0(3) . .
C30 C25 C26 C27 0.0 . .
O12 C25 C26 C31 7.9(4) . .
C30 C25 C26 C31 -178.2(4) . .
C25 C26 C27 C28 0.0 . .
C31 C26 C27 C28 178.0(4) . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C25 0.0 . .
C28 C29 C30 C34 -178.6(3) . .
O12 C25 C30 C29 174.0(3) . .
C26 C25 C30 C29 0.0 . .
O12 C25 C30 C34 -7.5(3) . .
C26 C25 C30 C34 178.5(3) . .
C30A C25A C26A C27A 0.0 . .
O12 C25A C26A C27A 173.2(4) . .
C30A C25A C26A C31A -174.2(8) . .
O12 C25A C26A C31A -1.0(8) . .
C25A C26A C27A C28A 0.0 . .
C31A C26A C27A C28A 174.7(7) . .
C26A C27A C28A C29A 0.0 . .
C27A C28A C29A C30A 0.0 . .
C28A C29A C30A C25A 0.0 . .
C28A C29A C30A C34A -176.0(7) . .
C26A C25A C30A C29A 0.0 . .
O12 C25A C30A C29A -172.8(4) . .
C26A C25A C30A C34A 176.1(6) . .
O12 C25A C30A C34A 3.2(7) . .
C27 C26 C31 C32 7.2(7) . .
C25 C26 C31 C32 -174.7(4) . .
C27 C26 C31 C33 -114.5(5) . .
C25 C26 C31 C33 63.6(6) . .
C25A C26A C31A C32A 61.5(11) . .
C27A C26A C31A C32A -112.9(8) . .
C25A C26A C31A C33A -169.1(7) . .
C27A C26A C31A C33A 16.4(13) . .
C29 C30 C34 C36 61.6(4) . .
C25 C30 C34 C36 -116.9(3) . .
C29 C30 C34 C35 -67.2(4) . .
C25 C30 C34 C35 114.2(3) . .
C29A C30A C34A C35A -57.5(10) . .
C25A C30A C34A C35A 126.4(8) . .
C29A C30A C34A C36A 57.9(10) . .
C25A C30A C34A C36A -118.1(8) . .
C42 C37 C38 C39 -3.8(4) . .
O16 C37 C38 C39 -179.3(2) . .
C42 C37 C38 C43 171.5(3) . .
O16 C37 C38 C43 -4.0(4) . .
C37 C38 C39 C40 -1.1(5) . .
C43 C38 C39 C40 -176.5(3) . .
C38 C39 C40 C41 3.7(5) . .
C39 C40 C41 C42 -1.6(5) . .
C38 C37 C42 C41 5.7(4) . .
O16 C37 C42 C41 -178.8(2) . .
C38 C37 C42 C46 -167.8(4) . .
O16 C37 C42 C46 7.7(4) . .
C38 C37 C42 C46A -174.7(5) . .
O16 C37 C42 C46A 0.8(5) . .
C40 C41 C42 C37 -2.8(4) . .
C40 C41 C42 C46 170.7(4) . .
C40 C41 C42 C46A 177.5(5) . .
C39 C38 C43 C44 -54.6(4) . .
C37 C38 C43 C44 130.2(3) . .
C39 C38 C43 C45 68.5(4) . .
C37 C38 C43 C45 -106.6(3) . .
C37 C42 C46 C47 -127.8(5) . .
C41 C42 C46 C47 59.1(7) . .
C46A C42 C46 C47 -33(7) . .
C37 C42 C46 C48 107.8(6) . .
C41 C42 C46 C48 -65.3(6) . .
C46A C42 C46 C48 -158(7) . .
C37 C42 C46A C47A -155.2(7) . .
C41 C42 C46A C47A 24.4(10) . .
C46 C42 C46A C47A 116(7) . .
C37 C42 C46A C48A 82.7(8) . .
C41 C42 C46A C48A -97.7(7) . .
C46 C42 C46A C48A -6(6) . .
N1 C49 C50 C51 0.2(4) . .
C49 C50 C51 C52 -2.7(4) . .
C49 C50 C51 N2 -179.3(2) . .
C50 C51 C52 C53 3.7(4) . .
N2 C51 C52 C53 -179.5(2) . .
C51 C52 C53 N1 -2.2(4) . .
C58 C54 C55 C56 0.6(4) . 2_755
N3 C54 C55 C56 178.9(2) . 2_755
C55 C54 C58 C57 0.3(4) . 2_755
N3 C54 C58 C57 -177.9(2) . 2_755
N5 C59 C60 C61 -0.2(5) . .
C59 C60 C61 C62 1.3(5) . .
C59 C60 C61 N6 -177.8(3) . .
C60 C61 C62 C63 -1.5(5) . .
N6 C61 C62 C63 177.5(3) . .
C61 C62 C63 N5 0.7(5) . .
C50 C49 N1 C53 1.3(4) . .
C50 C49 N1 Zn1 -174.35(18) . .
C52 C53 N1 C49 -0.3(4) . .
C52 C53 N1 Zn1 175.6(2) . .
C52 C51 N2 N3 153.8(2) . .
C50 C51 N2 N3 -29.5(3) . .
C51 N2 N3 C54 179.20(17) . .
C58 C54 N3 N2 -17.8(3) . .
C55 C54 N3 N2 164.0(2) . .
C55 C56 N4 C57 0.2(4) 2_745 .
C55 C56 N4 Zn2 -172.4(2) 2_745 .
C58 C57 N4 C56 0.8(4) 2_745 .
C58 C57 N4 Zn2 173.9(2) 2_745 .
C62 C63 N5 C59 0.4(4) . .
C62 C63 N5 Zn3 -172.1(2) . .
C60 C59 N5 C63 -0.6(5) . .
C60 C59 N5 Zn3 171.9(3) . .
C60 C61 N6 N6 -168.0(3) . 3
C62 C61 N6 N6 13.0(5) . 3
C6 C1 O4 P1 93.3(2) . .
C2 C1 O4 P1 -90.9(2) . .
C18 C13 O8 P2 96.0(2) . .
C14 C13 O8 P2 -86.6(2) . .
C26 C25 O12 C25A 39.2(13) . .
C30 C25 O12 C25A -134.8(14) . .
C26 C25 O12 P3 86.5(2) . .
C30 C25 O12 P3 -87.5(3) . .
C26A C25A O12 C25 -125.8(14) . .
C30A C25A O12 C25 47.2(12) . .
C26A C25A O12 P3 95.5(3) . .
C30A C25A O12 P3 -91.4(3) . .
C42 C37 O16 P4 94.3(2) . .
C38 C37 O16 P4 -89.9(2) . .
Zn2 O2 P1 O3 -39.69(18) . .
Zn2 O2 P1 O1 90.17(16) . .
Zn2 O2 P1 O4 -155.64(14) . .
Zn3 O3 P1 O2 84.33(14) . .
Zn3 O3 P1 O1 -46.22(16) . .
Zn3 O3 P1 O4 -158.62(11) . .
Zn1 O1 P1 O2 -33.14(15) . .
Zn1 O1 P1 O3 97.71(13) . .
Zn1 O1 P1 O4 -149.16(11) . .
C1 O4 P1 O2 9.06(19) . .
C1 O4 P1 O3 -112.59(17) . .
C1 O4 P1 O1 129.45(17) . .
Zn4 O7 P2 O6 -47.81(17) . .
Zn4 O7 P2 O5 82.76(15) . .
Zn4 O7 P2 O8 -161.40(13) . .
Zn2 O6 P2 O7 91.48(13) . .
Zn2 O6 P2 O5 -39.81(13) . .
Zn2 O6 P2 O8 -155.56(10) . .
Zn1 O5 P2 O7 -33.18(17) . .
Zn1 O5 P2 O6 97.79(15) . .
Zn1 O5 P2 O8 -147.44(13) . .
C13 O8 P2 O7 -125.13(17) . .
C13 O8 P2 O6 115.48(17) . .
C13 O8 P2 O5 -4.25(18) . .
Zn3 O10 P3 O9 -35.6(2) . .
Zn3 O10 P3 O11 94.23(18) . .
Zn3 O10 P3 O12 -151.63(16) . .
Zn2 O9 P3 O10 74.81(16) . .
Zn2 O9 P3 O11 -55.06(17) . .
Zn2 O9 P3 O12 -167.54(13) . .
Zn4 O11 P3 O10 -36.30(13) . .
Zn4 O11 P3 O9 94.84(12) . .
Zn4 O11 P3 O12 -152.42(10) . .
C25 O12 P3 O10 -0.4(2) . .
C25A O12 P3 O10 10.6(3) . .
C25 O12 P3 O9 -122.9(2) . .
C25A O12 P3 O9 -111.9(2) . .
C25 O12 P3 O11 119.0(2) . .
C25A O12 P3 O11 130.0(2) . .
Zn1 O15 P4 O14 84.72(15) . .
Zn1 O15 P4 O13 -45.29(16) . .
Zn1 O15 P4 O16 -159.80(13) . .
Zn4 O14 P4 O15 -37.33(18) . .
Zn4 O14 P4 O13 93.48(15) . .
Zn4 O14 P4 O16 -149.93(13) . .
Zn3 O13 P4 O15 91.05(13) . .
Zn3 O13 P4 O14 -39.69(14) . .
Zn3 O13 P4 O16 -156.81(10) . .
C37 O16 P4 O15 162.30(17) . .
C37 O16 P4 O14 -77.73(19) . .
C37 O16 P4 O13 42.55(19) . .
P4 O15 Zn1 O5 -87.26(15) . .
P4 O15 Zn1 O1 43.47(16) . .
P4 O15 Zn1 N1 160.12(13) . .
P2 O5 Zn1 O15 33.40(16) . .
P2 O5 Zn1 O1 -95.26(15) . .
P2 O5 Zn1 N1 154.93(14) . .
P1 O1 Zn1 O15 -99.08(12) . .
P1 O1 Zn1 O5 31.75(14) . .
P1 O1 Zn1 N1 138.19(11) . .
C49 N1 Zn1 O15 -61.23(19) . .
C53 N1 Zn1 O15 123.08(17) . .
C49 N1 Zn1 O5 176.86(18) . .
C53 N1 Zn1 O5 1.17(18) . .
C49 N1 Zn1 O1 58.90(19) . .
C53 N1 Zn1 O1 -116.78(17) . .
P3 O9 Zn2 O6 52.70(16) . .
P3 O9 Zn2 O2 -79.68(16) . .
P3 O9 Zn2 N4 170.66(13) . .
P2 O6 Zn2 O9 -96.35(12) . .
P2 O6 Zn2 O2 35.16(13) . .
P2 O6 Zn2 N4 142.01(11) . .
P1 O2 Zn2 O9 36.97(17) . .
P1 O2 Zn2 O6 -92.61(16) . .
P1 O2 Zn2 N4 155.40(15) . .
C56 N4 Zn2 O9 -84.1(2) . .
C57 N4 Zn2 O9 103.34(19) . .
C56 N4 Zn2 O6 36.3(2) . .
C57 N4 Zn2 O6 -136.33(19) . .
C56 N4 Zn2 O2 156.0(2) . .
C57 N4 Zn2 O2 -16.62(19) . .
P4 O13 Zn3 O10 34.39(14) . .
P4 O13 Zn3 O3 -96.38(13) . .
P4 O13 Zn3 N5 141.92(12) . .
P3 O10 Zn3 O13 -94.47(18) . .
P3 O10 Zn3 O3 37.7(2) . .
P3 O10 Zn3 N5 154.18(18) . .
P1 O3 Zn3 O13 46.87(15) . .
P1 O3 Zn3 O10 -86.21(13) . .
P1 O3 Zn3 N5 165.19(12) . .
C63 N5 Zn3 O13 -23.9(2) . .
C59 N5 Zn3 O13 163.7(2) . .
C63 N5 Zn3 O10 95.9(2) . .
C59 N5 Zn3 O10 -76.5(2) . .
C63 N5 Zn3 O3 -147.6(2) . .
C59 N5 Zn3 O3 40.1(2) . .
P4 O14 Zn4 O7 35.80(17) . .
P4 O14 Zn4 O11 -95.86(15) . .
P4 O14 Zn4 O17 146.66(14) . .
P2 O7 Zn4 O14 -87.28(15) . .
P2 O7 Zn4 O11 47.96(16) . .
P2 O7 Zn4 O17 158.33(14) . .
P3 O11 Zn4 O14 38.61(13) . .
P3 O11 Zn4 O7 -94.66(11) . .
P3 O11 Zn4 O17 157.32(11) . .
C64 O17 Zn4 O14 -88.8(3) . .
C64 O17 Zn4 O7 30.7(3) . .
C64 O17 Zn4 O11 145.4(3) . .
