#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:34:31 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347258.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_4347258
loop_
_publ_author_name
'Dar, Aijaz A.'
'Bhat, Gulzar A.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Dimensionality Alteration and Intra- versus Inter-SBU Void Encapsulation
 in Zinc Phosphate Frameworks.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5180
_journal_page_last               5190
_journal_paper_doi               10.1021/acs.inorgchem.5b02949
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C82 H89 N4 O20 P4 Zn4'
_chemical_formula_sum            'C82 H89 N4 O20 P4 Zn4'
_chemical_formula_weight         1835.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.690(6)
_cell_angle_beta                 102.475(2)
_cell_angle_gamma                109.882(6)
_cell_formula_units_Z            2
_cell_length_a                   15.121(7)
_cell_length_b                   15.009(7)
_cell_length_c                   21.587(9)
_cell_measurement_reflns_used    31359
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.59
_cell_volume                     4263(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.7870
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spindle
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         14780
_refine_ls_number_restraints     710
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.3148
_reflns_number_gt                10727
_reflns_number_total             14780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02949_si_002.cif
_cod_data_source_block           ajz484
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4347258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.44558(5) 0.51565(6) 0.14104(4) 0.0277(2) Uani 1 1 d U . .
Zn1 Zn 0.48298(6) 0.78704(6) 0.28137(4) 0.0312(2) Uani 1 1 d U . .
Zn4 Zn 0.20970(5) 0.51664(6) 0.21466(4) 0.0307(2) Uani 1 1 d U . .
Zn2 Zn 0.47422(5) 0.55027(6) 0.35641(4) 0.0293(2) Uani 1 1 d U . .
P3 P 0.32713(13) 0.64064(14) 0.13277(9) 0.0313(4) Uani 1 1 d U . .
P4 P 0.35479(13) 0.67528(14) 0.36293(9) 0.0309(4) Uani 1 1 d U . .
P1 P 0.60820(12) 0.66479(13) 0.27361(9) 0.0305(4) Uani 1 1 d U . .
P2 P 0.32435(13) 0.38572(13) 0.22418(9) 0.0304(4) Uani 1 1 d U . .
O2 O 0.6027(3) 0.7664(4) 0.2940(3) 0.0402(12) Uani 1 1 d U . .
O3 O 0.5637(4) 0.5952(4) 0.3104(3) 0.0468(13) Uani 1 1 d U . .
O5 O 0.3053(3) 0.2695(3) 0.2035(2) 0.0338(11) Uani 1 1 d U . .
O7 O 0.3944(4) 0.4283(4) 0.1895(3) 0.0484(13) Uani 1 1 d U . .
O18 O 0.4781(3) 0.4366(4) 0.0701(2) 0.0435(14) Uani 1 1 d U . .
O13 O 0.2397(4) 0.5840(4) 0.1512(3) 0.0449(13) Uani 1 1 d U . .
O12 O 0.5532(4) 0.5205(4) 0.4288(2) 0.0442(13) Uani 1 1 d U . .
O17 O 0.2664(4) 0.5957(4) 0.3078(2) 0.0368(11) Uani 1 1 d U . .
O8 O 0.2263(4) 0.3927(4) 0.2036(3) 0.0412(12) Uani 1 1 d U . .
O10 O 0.4054(4) 0.7296(4) 0.1893(3) 0.0439(13) Uani 1 1 d U . .
O4 O 0.5725(3) 0.6168(4) 0.1982(2) 0.0363(11) Uani 1 1 d U . .
O6 O 0.3732(4) 0.4239(4) 0.3004(2) 0.0381(11) Uani 1 1 d U . .
O11 O 0.3652(4) 0.5717(4) 0.0959(3) 0.0415(12) Uani 1 1 d U . .
O16 O 0.4230(4) 0.6361(4) 0.4005(2) 0.0423(12) Uani 1 1 d U . .
O19 O 0.7985(8) 0.3477(6) 0.3054(5) 0.110(3) Uani 1 1 d U . .
O15 O 0.4117(4) 0.7622(4) 0.3432(3) 0.0485(13) Uani 1 1 d U . .
O1 O 0.7242(3) 0.6835(4) 0.2949(2) 0.0327(11) Uani 1 1 d U . .
O9 O 0.2865(4) 0.6816(4) 0.0756(2) 0.0369(11) Uani 1 1 d U . .
O14 O 0.3122(3) 0.7190(4) 0.4197(2) 0.0372(11) Uani 1 1 d U . .
O20 O 0.6485(5) 0.1817(8) 0.1809(5) 0.111(3) Uani 1 1 d U . .
N4 N 0.5695(4) 0.4401(4) 0.0892(3) 0.0357(14) Uani 1 1 d U . .
N3 N 0.5530(5) 0.4291(4) 0.4110(3) 0.0382(14) Uani 1 1 d U . .
N2 N 0.0623(4) 0.4889(5) 0.1886(3) 0.0367(14) Uani 1 1 d U . .
N1 N 0.5134(5) 0.9358(5) 0.3073(3) 0.0401(14) Uani 1 1 d U . .
C48 C 0.1868(14) 0.9170(12) 0.3472(9) 0.158(8) Uani 1 1 d U . .
H48A H 0.1382 0.8722 0.3038 0.237 Uiso 1 1 calc R . .
H48B H 0.2344 0.9748 0.3409 0.237 Uiso 1 1 calc R . .
H48C H 0.1526 0.9397 0.3769 0.237 Uiso 1 1 calc R . .
C31 C 0.1358(7) 0.7358(8) 0.1097(5) 0.062(3) Uani 1 1 d U . .
H31 H 0.1394 0.6693 0.0967 0.074 Uiso 1 1 calc R . .
C25 C 0.3024(6) 0.7835(5) 0.0877(4) 0.0397(17) Uani 1 1 d U . .
C67 C 0.5508(5) 0.2411(5) 0.3732(4) 0.0386(17) Uani 1 1 d U . .
C65 C 0.5693(6) 0.3961(6) 0.3522(4) 0.0413(17) Uani 1 1 d U . .
H65 H 0.5822 0.4376 0.3249 0.050 Uiso 1 1 calc R . .
C20 C 0.2588(7) 0.1335(7) 0.0041(4) 0.059(2) Uani 1 1 d U . .
H20A H 0.2980 0.1736 -0.0184 0.088 Uiso 1 1 calc R . .
H20B H 0.1928 0.0890 -0.0276 0.088 Uiso 1 1 calc R . .
H20C H 0.2921 0.0936 0.0205 0.088 Uiso 1 1 calc R . .
C1 C 0.8035(5) 0.7746(6) 0.3267(4) 0.0381(17) Uani 1 1 d U . .
C80 C 0.6048(6) 0.4227(6) 0.1469(3) 0.0403(18) Uani 1 1 d U . .
H80 H 0.5643 0.4049 0.1740 0.048 Uiso 1 1 calc R . .
C27 C 0.3976(7) 0.9489(7) 0.0943(5) 0.060(2) Uani 1 1 d U . .
H27 H 0.4544 0.9965 0.0901 0.072 Uiso 1 1 calc R . .
C47 C 0.3102(11) 0.9337(9) 0.4418(5) 0.103(5) Uani 1 1 d U . .
H47A H 0.3521 0.9915 0.4322 0.155 Uiso 1 1 calc R . .
H47B H 0.3522 0.9079 0.4671 0.155 Uiso 1 1 calc R . .
H47C H 0.2711 0.9539 0.4683 0.155 Uiso 1 1 calc R . .
C18 C 0.1907(5) 0.1485(6) 0.0997(4) 0.0423(18) Uani 1 1 d U . .
C14 C 0.1617(6) 0.1419(5) 0.2071(4) 0.0412(17) Uani 1 1 d U . .
C76 C 0.8655(5) 0.4636(6) 0.1476(4) 0.0382(17) Uani 1 1 d U . .
C78 C 0.9206(5) 0.5021(6) 0.2144(4) 0.0425(18) Uani 1 1 d U . .
H78 H 0.8912 0.5190 0.2474 0.051 Uiso 1 1 calc R . .
C37 C 0.2111(5) 0.6946(6) 0.4069(3) 0.0354(16) Uani 1 1 d U . .
C75 C 0.7598(5) 0.4505(6) 0.1265(4) 0.0402(17) Uani 1 1 d U . .
C13 C 0.2170(5) 0.1874(5) 0.1697(3) 0.0323(15) Uani 1 1 d U . .
C32 C 0.1325(12) 0.7560(14) 0.1797(7) 0.120(5) Uani 1 1 d U . .
H32A H 0.1954 0.7639 0.2097 0.181 Uiso 1 1 calc R . .
H32B H 0.0780 0.6999 0.1822 0.181 Uiso 1 1 calc R . .
H32C H 0.1221 0.8174 0.1931 0.181 Uiso 1 1 calc R . .
C81 C 0.0077(6) 0.4499(6) 0.1227(4) 0.0445(18) Uani 1 1 d U . .
C66 C 0.5666(6) 0.3002(5) 0.3332(3) 0.0380(17) Uani 1 1 d U . .
H66 H 0.5759 0.2754 0.2917 0.046 Uiso 1 1 calc R . .
C39 C 0.0756(8) 0.7446(10) 0.3805(4) 0.073(3) Uani 1 1 d U . .
H39 H 0.0489 0.7894 0.3682 0.088 Uiso 1 1 calc R . .
C79 C 0.6987(5) 0.4317(6) 0.1641(4) 0.0412(18) Uani 1 1 d U . .
H79 H 0.7245 0.4242 0.2059 0.049 Uiso 1 1 calc R . .
C33 C 0.0416(8) 0.7251(10) 0.0638(6) 0.090(4) Uani 1 1 d U . .
H33A H 0.0452 0.7139 0.0181 0.135 Uiso 1 1 calc R . .
H33B H 0.0309 0.7862 0.0780 0.135 Uiso 1 1 calc R . .
H33C H -0.0135 0.6681 0.0650 0.135 Uiso 1 1 calc R . .
C19 C 0.2487(6) 0.2012(6) 0.0617(3) 0.0436(19) Uani 1 1 d U . .
H19 H 0.3170 0.2447 0.0933 0.052 Uiso 1 1 calc R . .
C35 C 0.5649(8) 0.8818(11) 0.1131(5) 0.099(5) Uani 1 1 d U . .
H35A H 0.6146 0.8596 0.1010 0.149 Uiso 1 1 calc R . .
H35B H 0.5637 0.8776 0.1576 0.149 Uiso 1 1 calc R . .
H35C H 0.5818 0.9511 0.1135 0.149 Uiso 1 1 calc R . .
C9 C 0.7271(8) 0.8062(10) 0.4659(5) 0.084(4) Uani 1 1 d U . .
H9A H 0.6940 0.7698 0.4927 0.126 Uiso 1 1 calc R . .
H9B H 0.6772 0.8074 0.4290 0.126 Uiso 1 1 calc R . .
H9C H 0.7714 0.8748 0.4942 0.126 Uiso 1 1 calc R . .
C68 C 0.5395(5) 0.1350(5) 0.3499(4) 0.0374(16) Uani 1 1 d U . .
C62 C 0.8387(8) 0.2387(9) 0.3911(5) 0.071(3) Uani 1 1 d U . .
H62 H 0.8625 0.3093 0.4094 0.085 Uiso 1 1 calc R . .
C43 C 0.1948(7) 0.5370(6) 0.4370(4) 0.051(2) Uani 1 1 d U . .
H43 H 0.2663 0.5634 0.4398 0.061 Uiso 1 1 calc R . .
C57 C 0.7932(7) 0.1941(7) 0.3251(5) 0.061(2) Uani 1 1 d U . .
C77 C 0.9095(5) 0.4350(7) 0.1005(4) 0.053(2) Uani 1 1 d U . .
H77 H 0.8725 0.4058 0.0542 0.064 Uiso 1 1 calc R . .
C69 C 0.4957(6) 0.0766(6) 0.2830(4) 0.0442(18) Uani 1 1 d U . .
H69 H 0.4748 0.1047 0.2502 0.053 Uiso 1 1 calc R . .
C63 C 0.4825(6) 0.9769(5) 0.2640(3) 0.0366(16) Uani 1 1 d U . .
C53 C 0.9750(6) 0.2389(7) 0.1688(5) 0.055(2) Uani 1 1 d U . .
H53 H 1.0441 0.2673 0.1921 0.066 Uiso 1 1 calc R . .
C38 C 0.1795(7) 0.7666(8) 0.3900(4) 0.058(2) Uani 1 1 d U . .
C16 C 0.0520(5) 0.0109(6) 0.1057(4) 0.0420(18) Uani 1 1 d U . .
H16 H -0.0037 -0.0512 0.0838 0.050 Uiso 1 1 calc R . .
C2 C 0.8508(5) 0.8212(7) 0.2874(4) 0.049(2) Uani 1 1 d U A .
C6 C 0.8399(6) 0.8094(6) 0.3958(4) 0.048(2) Uani 1 1 d U . .
C46 C 0.2452(9) 0.8576(7) 0.3806(6) 0.071(3) Uani 1 1 d U . .
H46 H 0.2850 0.8397 0.3524 0.085 Uiso 1 1 calc R . .
C70 C 0.5725(6) 0.0928(5) 0.3963(4) 0.0449(19) Uani 1 1 d U . .
H70 H 0.6038 0.1311 0.4423 0.054 Uiso 1 1 calc R . .
C26 C 0.3872(6) 0.8502(6) 0.0811(4) 0.0455(19) Uani 1 1 d U . .
C73 C 0.6260(5) 0.4603(7) 0.0487(4) 0.050(2) Uani 1 1 d U . .
H73 H 0.6002 0.4712 0.0082 0.060 Uiso 1 1 calc R . .
C51 C 0.8086(6) 0.2046(6) 0.1701(4) 0.0470(19) Uani 1 1 d U . .
C42 C 0.1526(6) 0.6116(6) 0.4170(4) 0.048(2) Uani 1 1 d U . .
C24 C 0.2856(9) 0.1797(11) 0.3169(6) 0.105(5) Uani 1 1 d U . .
H24A H 0.3048 0.2113 0.3654 0.158 Uiso 1 1 calc R . .
H24B H 0.3397 0.2121 0.3005 0.158 Uiso 1 1 calc R . .
H24C H 0.2722 0.1086 0.3072 0.158 Uiso 1 1 calc R . .
C71 C 0.5384(6) 0.2812(6) 0.4354(4) 0.0468(19) Uani 1 1 d U . .
H71 H 0.5301 0.2437 0.4655 0.056 Uiso 1 1 calc R . .
C64 C 0.5583(7) 0.9921(6) 0.3736(4) 0.054(2) Uani 1 1 d U . .
C52 C 0.9094(6) 0.2449(7) 0.2024(4) 0.049(2) Uani 1 1 d U . .
H52 H 0.9338 0.2778 0.2494 0.059 Uiso 1 1 calc R . .
C45 C 0.1900(8) 0.5336(7) 0.5075(5) 0.069(3) Uani 1 1 d U . .
H45A H 0.2168 0.4865 0.5196 0.103 Uiso 1 1 calc R . .
H45B H 0.1210 0.5117 0.5071 0.103 Uiso 1 1 calc R . .
H45C H 0.2294 0.6004 0.5403 0.103 Uiso 1 1 calc R . .
C23 C 0.1119(10) 0.1574(9) 0.3129(5) 0.095(4) Uani 1 1 d U . .
H23A H 0.0559 0.1689 0.2891 0.142 Uiso 1 1 calc R . .
H23B H 0.1347 0.1961 0.3605 0.142 Uiso 1 1 calc R . .
H23C H 0.0908 0.0861 0.3079 0.142 Uiso 1 1 calc R . .
C44 C 0.1424(11) 0.4334(8) 0.3831(5) 0.098(5) Uani 1 1 d U . .
H44A H 0.1707 0.3882 0.3967 0.148 Uiso 1 1 calc R . .
H44B H 0.1518 0.4395 0.3405 0.148 Uiso 1 1 calc R . .
H44C H 0.0714 0.4065 0.3778 0.148 Uiso 1 1 calc R . .
C58 C 0.7586(7) 0.0918(7) 0.2954(4) 0.056(2) Uani 1 1 d U . .
H58 H 0.7276 0.0629 0.2484 0.067 Uiso 1 1 calc R . .
C17 C 0.1072(5) 0.0581(6) 0.0674(4) 0.0456(19) Uani 1 1 d U . .
H17 H 0.0875 0.0283 0.0203 0.055 Uiso 1 1 calc R . .
C29 C 0.2477(8) 0.9122(8) 0.1205(5) 0.062(3) Uani 1 1 d U . .
H29 H 0.2035 0.9352 0.1372 0.075 Uiso 1 1 calc R . .
C74 C 0.7196(5) 0.4648(6) 0.0667(4) 0.0422(18) Uani 1 1 d U . .
H74 H 0.7586 0.4780 0.0380 0.051 Uiso 1 1 calc R . .
C54 C 0.9395(8) 0.1908(7) 0.0999(5) 0.063(3) Uani 1 1 d U . .
H54 H 0.9838 0.1854 0.0755 0.076 Uiso 1 1 calc R . .
C5 C 0.9265(7) 0.8970(7) 0.4261(4) 0.060(2) Uani 1 1 d U . .
H5 H 0.9542 0.9231 0.4735 0.072 Uiso 1 1 calc R . .
C8 C 0.8572(8) 0.7419(7) 0.4952(4) 0.065(3) Uani 1 1 d U . .
H8A H 0.8955 0.7082 0.4767 0.097 Uiso 1 1 calc R . .
H8B H 0.8186 0.7015 0.5179 0.097 Uiso 1 1 calc R . .
H8C H 0.9026 0.8077 0.5274 0.097 Uiso 1 1 calc R . .
C15 C 0.0778(6) 0.0540(6) 0.1738(4) 0.0468(19) Uani 1 1 d U . .
H15 H 0.0380 0.0233 0.1981 0.056 Uiso 1 1 calc R . .
C72 C 0.5385(6) 0.3730(6) 0.4508(4) 0.049(2) Uani 1 1 d U . .
H72 H 0.5279 0.3987 0.4916 0.058 Uiso 1 1 calc R . .
C36 C 0.4662(8) 0.8191(8) -0.0083(5) 0.069(3) Uani 1 1 d U . .
H36A H 0.5162 0.7966 -0.0194 0.104 Uiso 1 1 calc R . .
H36B H 0.4829 0.8878 -0.0092 0.104 Uiso 1 1 calc R . .
H36C H 0.4010 0.7752 -0.0412 0.104 Uiso 1 1 calc R . .
C82 C 0.0200(5) 0.5162(6) 0.2335(4) 0.0402(17) Uani 1 1 d U . .
C3 C 0.9358(6) 0.9103(7) 0.3210(5) 0.061(2) Uani 1 1 d U . .
H3 H 0.9685 0.9465 0.2957 0.074 Uiso 1 1 calc RD . .
C34 C 0.4639(6) 0.8155(8) 0.0623(5) 0.059(2) Uani 1 1 d U . .
H34 H 0.4465 0.7451 0.0627 0.071 Uiso 1 1 calc R . .
C28 C 0.3292(8) 0.9806(7) 0.1131(5) 0.068(3) Uani 1 1 d U . .
H28 H 0.3380 1.0484 0.1208 0.081 Uiso 1 1 calc R . .
C30 C 0.2273(6) 0.8099(7) 0.1045(4) 0.047(2) Uani 1 1 d U . .
C41 C 0.0537(6) 0.5923(8) 0.4068(4) 0.059(2) Uani 1 1 d U . .
H41 H 0.0117 0.5327 0.4118 0.071 Uiso 1 1 calc R . .
C7 C 0.7863(7) 0.7548(6) 0.4380(4) 0.052(2) Uani 1 1 d U . .
H7 H 0.7386 0.6864 0.4077 0.062 Uiso 1 1 calc R . .
C4 C 0.9712(7) 0.9448(7) 0.3865(5) 0.066(3) Uani 1 1 d U . .
H4 H 1.0296 1.0048 0.4073 0.079 Uiso 1 1 calc R . .
C21 C 0.2054(6) 0.2689(7) 0.0365(4) 0.055(2) Uani 1 1 d U . .
H21A H 0.2451 0.3028 0.0116 0.082 Uiso 1 1 calc R . .
H21B H 0.2060 0.3189 0.0746 0.082 Uiso 1 1 calc R . .
H21C H 0.1370 0.2289 0.0070 0.082 Uiso 1 1 calc R . .
C49 C 0.7790(8) 0.2581(9) 0.2815(6) 0.074(3) Uani 1 1 d U . .
C59 C 0.7690(8) 0.0318(9) 0.3342(5) 0.070(3) Uani 1 1 d U . .
H59 H 0.7454 -0.0386 0.3149 0.085 Uiso 1 1 calc R . .
C22 C 0.1964(7) 0.1903(6) 0.2836(4) 0.060(2) Uani 1 1 d U . .
H22 H 0.2163 0.2636 0.2916 0.072 Uiso 1 1 calc R . .
C40 C 0.0140(7) 0.6571(9) 0.3894(5) 0.069(3) Uani 1 1 d U . .
H40 H -0.0541 0.6429 0.3835 0.082 Uiso 1 1 calc R . .
C56 C 0.7739(7) 0.1568(8) 0.1008(5) 0.066(3) Uani 1 1 d U . .
H56 H 0.7049 0.1285 0.0770 0.079 Uiso 1 1 calc R . .
C55 C 0.8399(9) 0.1515(8) 0.0682(5) 0.068(3) Uani 1 1 d U . .
H55 H 0.8157 0.1189 0.0212 0.082 Uiso 1 1 calc R . .
C61 C 0.8509(8) 0.1858(12) 0.4309(6) 0.092(4) Uani 1 1 d U . .
H61 H 0.8828 0.2184 0.4777 0.110 Uiso 1 1 calc R . .
C60 C 0.8167(9) 0.0801(12) 0.4045(6) 0.088(4) Uani 1 1 d U . .
H60 H 0.8255 0.0422 0.4334 0.106 Uiso 1 1 calc R . .
C50 C 0.7403(7) 0.2128(8) 0.2097(6) 0.071(3) Uani 1 1 d U . .
C10 C 0.8081(7) 0.7749(10) 0.2100(5) 0.081(4) Uani 1 1 d DU . .
C11 C 0.864(2) 0.7336(16) 0.1824(6) 0.213(14) Uani 1 1 d U A .
H11A H 0.8712 0.6828 0.2024 0.320 Uiso 1 1 calc R . .
H11B H 0.9294 0.7858 0.1910 0.320 Uiso 1 1 calc RD . .
H11C H 0.8310 0.7024 0.1340 0.320 Uiso 1 1 calc R . .
C12B C 0.7410(13) 0.8129(17) 0.1748(12) 0.053(8) Uani 0.36(2) 1 d PDU A 1
H12A H 0.7078 0.8367 0.2048 0.080 Uiso 0.180(12) 1 calc PR A 1
H12B H 0.6913 0.7590 0.1350 0.080 Uiso 0.180(12) 1 calc PR A 1
H12C H 0.7795 0.8681 0.1614 0.080 Uiso 0.180(12) 1 calc PR A 1
H12D H 0.7446 0.8058 0.1293 0.080 Uiso 0.180(12) 1 calc PR A 1
H12E H 0.7611 0.8836 0.1991 0.080 Uiso 0.180(12) 1 calc PR A 1
H12F H 0.6729 0.7745 0.1727 0.080 Uiso 0.180(12) 1 calc PR A 1
C12A C 0.8263(13) 0.8664(13) 0.1796(8) 0.116(9) Uani 0.64(2) 1 d PDU A 2
H12G H 0.7915 0.9065 0.1958 0.174 Uiso 0.320(12) 1 calc PR A 2
H12H H 0.8008 0.8399 0.1306 0.174 Uiso 0.320(12) 1 calc PR A 2
H12I H 0.8974 0.9085 0.1940 0.174 Uiso 0.320(12) 1 calc PRD A 2
H12J H 0.8683 0.8634 0.1512 0.174 Uiso 0.320(12) 1 calc PRD A 2
H12K H 0.8590 0.9300 0.2163 0.174 Uiso 0.320(12) 1 calc PRD A 2
H12L H 0.7624 0.8614 0.1529 0.174 Uiso 0.320(12) 1 calc PR A 2
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
O7 Zn3 O11 120.5(2) . .
O7 Zn3 O4 108.2(2) . .
O11 Zn3 O4 111.6(2) . .
O7 Zn3 O18 106.2(3) . .
O11 Zn3 O18 105.3(2) . .
O4 Zn3 O18 103.6(2) . .
O10 Zn1 O15 115.5(3) . .
O10 Zn1 O2 109.7(2) . .
O15 Zn1 O2 117.8(2) . .
O10 Zn1 N1 107.0(2) . .
O15 Zn1 N1 94.7(2) . .
O2 Zn1 N1 110.6(2) . .
O13 Zn4 O17 117.0(2) . .
O13 Zn4 O8 116.4(2) . .
O17 Zn4 O8 109.1(2) . .
O13 Zn4 N2 96.4(2) . .
O17 Zn4 N2 106.4(2) . .
O8 Zn4 N2 110.2(2) . .
O3 Zn2 O6 108.5(2) . .
O3 Zn2 O16 121.0(2) . .
O6 Zn2 O16 112.6(2) . .
O3 Zn2 O12 103.0(3) . .
O6 Zn2 O12 104.9(2) . .
O16 Zn2 O12 105.2(2) . .
O13 P3 O10 114.0(3) . .
O13 P3 O11 111.6(3) . .
O10 P3 O11 114.9(3) . .
O13 P3 O9 106.7(3) . .
O10 P3 O9 107.1(3) . .
O11 P3 O9 101.2(3) . .
O17 P4 O15 114.4(3) . .
O17 P4 O16 114.1(3) . .
O15 P4 O16 111.8(3) . .
O17 P4 O14 105.9(3) . .
O15 P4 O14 106.8(3) . .
O16 P4 O14 102.5(3) . .
O3 P1 O4 113.8(3) . .
O3 P1 O2 114.4(3) . .
O4 P1 O2 112.1(3) . .
O3 P1 O1 104.1(3) . .
O4 P1 O1 103.5(3) . .
O2 P1 O1 107.8(3) . .
O7 P2 O8 115.3(3) . .
O7 P2 O6 111.8(3) . .
O8 P2 O6 112.7(3) . .
O7 P2 O5 103.7(3) . .
O8 P2 O5 108.3(3) . .
O6 P2 O5 103.9(3) . .
P1 O2 Zn1 125.1(3) . .
P1 O3 Zn2 151.2(4) . .
C13 O5 P2 128.2(4) . .
P2 O7 Zn3 153.1(4) . .
N4 O18 Zn3 114.0(3) . .
P3 O13 Zn4 139.9(3) . .
N3 O12 Zn2 114.5(4) . .
P4 O17 Zn4 147.8(3) . .
P2 O8 Zn4 124.4(3) . .
P3 O10 Zn1 149.1(4) . .
P1 O4 Zn3 129.1(3) . .
P2 O6 Zn2 129.5(3) . .
P3 O11 Zn3 122.3(3) . .
P4 O16 Zn2 122.8(3) . .
P4 O15 Zn1 138.8(3) . .
C1 O1 P1 126.1(4) . .
C25 O9 P3 122.6(4) . .
C37 O14 P4 121.3(4) . .
O18 N4 C73 117.7(6) . .
O18 N4 C80 121.3(6) . .
C73 N4 C80 121.0(6) . .
C72 N3 O12 120.1(6) . .
C72 N3 C65 121.2(6) . .
O12 N3 C65 118.7(6) . .
C82 N2 C81 118.7(6) . .
C82 N2 Zn4 122.2(5) . .
C81 N2 Zn4 118.7(5) . .
C63 N1 C64 119.3(7) . .
C63 N1 Zn1 122.1(5) . .
C64 N1 Zn1 118.2(5) . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C33 C31 C32 110.0(10) . .
C33 C31 C30 114.7(8) . .
C32 C31 C30 112.1(10) . .
C33 C31 H31 106.5 . .
C32 C31 H31 106.5 . .
C30 C31 H31 106.5 . .
C26 C25 C30 124.0(7) . .
C26 C25 O9 119.7(7) . .
C30 C25 O9 116.2(7) . .
C66 C67 C71 118.0(7) . .
C66 C67 C68 120.7(7) . .
C71 C67 C68 121.1(7) . .
N3 C65 C66 118.5(7) . .
N3 C65 H65 120.7 . .
C66 C65 H65 120.7 . .
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 . .
O1 C1 C2 117.5(7) . .
O1 C1 C6 119.5(7) . .
C2 C1 C6 122.5(7) . .
C79 C80 N4 117.7(7) . .
C79 C80 H80 121.2 . .
N4 C80 H80 121.2 . .
C28 C27 C26 123.0(9) . .
C28 C27 H27 118.5 . .
C26 C27 H27 118.5 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C17 C18 C13 117.2(7) . .
C17 C18 C19 121.4(7) . .
C13 C18 C19 121.3(6) . .
C15 C14 C13 118.7(7) . .
C15 C14 C22 122.2(7) . .
C13 C14 C22 119.2(6) . .
C78 C76 C77 118.9(6) . .
C78 C76 C75 120.2(6) . .
C77 C76 C75 121.0(6) . .
C76 C78 C82 119.7(7) . 1_655
C76 C78 H78 120.2 . .
C82 C78 H78 120.2 1_655 .
C42 C37 O14 120.3(7) . .
C42 C37 C38 124.5(8) . .
O14 C37 C38 114.9(7) . .
C79 C75 C74 115.3(7) . .
C79 C75 C76 124.3(7) . .
C74 C75 C76 120.3(7) . .
O5 C13 C14 118.4(6) . .
O5 C13 C18 118.3(6) . .
C14 C13 C18 123.0(6) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C81 C77 122.5(7) . 1_455
C67 C66 C65 121.0(7) . .
C67 C66 H66 119.5 . .
C65 C66 H66 119.5 . .
C40 C39 C38 120.3(9) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C80 C79 C75 125.2(7) . .
C80 C79 H79 117.4 . .
C75 C79 H79 117.4 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C18 C19 C20 114.2(8) . .
C18 C19 C21 111.2(6) . .
C20 C19 C21 109.0(7) . .
C18 C19 H19 107.4 . .
C20 C19 H19 107.4 . .
C21 C19 H19 107.4 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 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 . .
C69 C68 C70 118.7(6) . .
C69 C68 C67 121.9(6) . .
C70 C68 C67 119.5(6) . .
C61 C62 C57 120.7(12) . .
C61 C62 H62 119.6 . .
C57 C62 H62 119.6 . .
C44 C43 C45 113.1(8) . .
C44 C43 C42 111.2(8) . .
C45 C43 C42 110.1(7) . .
C44 C43 H43 107.4 . .
C45 C43 H43 107.4 . .
C42 C43 H43 107.4 . .
C62 C57 C58 122.3(10) . .
C62 C57 C49 118.8(10) . .
C58 C57 C49 118.9(9) . .
C81 C77 C76 118.5(7) 1_655 .
C81 C77 H77 120.7 1_655 .
C76 C77 H77 120.7 . .
C68 C69 C63 119.9(7) . 1_545
C68 C69 H69 120.0 . .
C63 C69 H69 120.0 1_545 .
N1 C63 C69 122.1(7) . 1_565
C52 C53 C54 119.2(8) . .
C52 C53 H53 120.4 . .
C54 C53 H53 120.4 . .
C37 C38 C39 115.3(9) . .
C37 C38 C46 123.6(8) . .
C39 C38 C46 121.1(9) . .
C15 C16 C17 121.2(7) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C1 C2 C3 116.7(8) . .
C1 C2 C10 119.6(7) . .
C3 C2 C10 123.6(8) . .
C1 C6 C5 117.8(8) . .
C1 C6 C7 121.2(7) . .
C5 C6 C7 121.0(7) . .
C47 C46 C38 113.5(9) . .
C47 C46 C48 100.7(10) . .
C38 C46 C48 113.8(11) . .
C47 C46 H46 109.5 . .
C38 C46 H46 109.5 . .
C48 C46 H46 109.5 . .
C68 C70 C64 118.5(7) . 1_545
C68 C70 H70 120.8 . .
C64 C70 H70 120.8 1_545 .
C25 C26 C27 116.1(8) . .
C25 C26 C34 120.7(7) . .
C27 C26 C34 123.2(8) . .
C74 C73 N4 119.4(7) . .
C74 C73 H73 120.3 . .
N4 C73 H73 120.3 . .
C52 C51 C56 118.4(8) . .
C52 C51 C50 119.4(8) . .
C56 C51 C50 122.2(9) . .
C37 C42 C41 118.6(9) . .
C37 C42 C43 120.9(7) . .
C41 C42 C43 120.4(9) . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C72 C71 C67 118.9(8) . .
C72 C71 H71 120.5 . .
C67 C71 H71 120.5 . .
N1 C64 C70 121.5(7) . 1_565
C53 C52 C51 121.8(8) . .
C53 C52 H52 119.1 . .
C51 C52 H52 119.1 . .
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 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
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 . .
C59 C58 C57 120.0(9) . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C18 C17 C16 119.6(7) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C28 C29 C30 122.7(9) . .
C28 C29 H29 118.6 . .
C30 C29 H29 118.6 . .
C73 C74 C75 121.3(7) . .
C73 C74 H74 119.3 . .
C75 C74 H74 119.3 . .
C55 C54 C53 118.6(9) . .
C55 C54 H54 120.7 . .
C53 C54 H54 120.7 . .
C4 C5 C6 119.2(8) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
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 . .
C16 C15 C14 120.2(7) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
N3 C72 C71 122.3(8) . .
N3 C72 H72 118.9 . .
C71 C72 H72 118.9 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C82 C78 121.6(7) . 1_455
C4 C3 C2 121.6(9) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C35 C34 C26 109.3(8) . .
C35 C34 C36 109.7(8) . .
C26 C34 C36 110.8(7) . .
C35 C34 H34 109.0 . .
C26 C34 H34 109.0 . .
C36 C34 H34 109.0 . .
C29 C28 C27 118.6(8) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
C29 C30 C25 115.1(8) . .
C29 C30 C31 122.0(8) . .
C25 C30 C31 122.7(7) . .
C42 C41 C40 122.0(10) . .
C42 C41 H41 119.0 . .
C40 C41 H41 119.0 . .
C9 C7 C6 111.4(8) . .
C9 C7 C8 109.9(7) . .
C6 C7 C8 113.0(8) . .
C9 C7 H7 107.4 . .
C6 C7 H7 107.4 . .
C8 C7 H7 107.4 . .
C3 C4 C5 122.1(8) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
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 . .
O19 C49 C50 118.5(11) . .
O19 C49 C57 122.2(11) . .
C50 C49 C57 119.3(10) . .
C58 C59 C60 117.1(11) . .
C58 C59 H59 121.5 . .
C60 C59 H59 121.5 . .
C24 C22 C23 114.3(10) . .
C24 C22 C14 112.3(9) . .
C23 C22 C14 112.0(7) . .
C24 C22 H22 105.8 . .
C23 C22 H22 105.8 . .
C14 C22 H22 105.8 . .
C41 C40 C39 119.2(9) . .
C41 C40 H40 120.4 . .
C39 C40 H40 120.4 . .
C55 C56 C51 119.0(9) . .
C55 C56 H56 120.5 . .
C51 C56 H56 120.5 . .
C56 C55 C54 122.9(9) . .
C56 C55 H55 118.6 . .
C54 C55 H55 118.6 . .
C62 C61 C60 120.6(11) . .
C62 C61 H61 119.7 . .
C60 C61 H61 119.7 . .
C61 C60 C59 119.3(11) . .
C61 C60 H60 120.3 . .
C59 C60 H60 120.3 . .
O20 C50 C49 119.1(10) . .
O20 C50 C51 120.6(11) . .
C49 C50 C51 120.3(8) . .
C11 C10 C12B 125.0(13) . .
C11 C10 C2 113.6(9) . .
C12B C10 C2 116.8(14) . .
C11 C10 C12A 98.3(12) . .
C12B C10 C12A 46.7(6) . .
C2 C10 C12A 107.2(10) . .
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 C12B H12A 109.5 . .
C10 C12B H12B 109.5 . .
H12A C12B H12B 109.5 . .
C10 C12B H12C 109.5 . .
H12A C12B H12C 109.5 . .
H12B C12B H12C 109.5 . .
C10 C12B H12D 109.5 . .
H12A C12B H12D 141.1 . .
H12B C12B H12D 56.3 . .
H12C C12B H12D 56.3 . .
C10 C12B H12E 109.5 . .
H12A C12B H12E 56.3 . .
H12B C12B H12E 141.1 . .
H12C C12B H12E 56.3 . .
H12D C12B H12E 109.5 . .
C10 C12B H12F 109.5 . .
H12A C12B H12F 56.3 . .
H12B C12B H12F 56.3 . .
H12C C12B H12F 141.1 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C10 C12A H12G 109.5 . .
C10 C12A H12H 109.5 . .
H12G C12A H12H 109.5 . .
C10 C12A H12I 109.5 . .
H12G C12A H12I 109.5 . .
H12H C12A H12I 109.5 . .
C10 C12A H12J 109.5 . .
H12G C12A H12J 141.1 . .
H12H C12A H12J 56.3 . .
H12I C12A H12J 56.3 . .
C10 C12A H12K 109.5 . .
H12G C12A H12K 56.3 . .
H12H C12A H12K 141.1 . .
H12I C12A H12K 56.3 . .
H12J C12A H12K 109.5 . .
C10 C12A H12L 109.5 . .
H12G C12A H12L 56.3 . .
H12H C12A H12L 56.3 . .
H12I C12A H12L 141.1 . .
H12J C12A H12L 109.5 . .
H12K C12A H12L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn3 O7 1.918(6) .
Zn3 O11 1.919(5) .
Zn3 O4 1.919(4) .
Zn3 O18 1.980(5) .
Zn1 O10 1.903(5) .
Zn1 O15 1.909(6) .
Zn1 O2 1.912(5) .
Zn1 N1 2.038(6) .
Zn4 O13 1.917(5) .
Zn4 O17 1.923(4) .
Zn4 O8 1.931(5) .
Zn4 N2 2.045(6) .
Zn2 O3 1.878(5) .
Zn2 O6 1.902(5) .
Zn2 O16 1.903(5) .
Zn2 O12 1.983(5) .
P3 O13 1.495(5) .
P3 O10 1.503(5) .
P3 O11 1.509(5) .
P3 O9 1.594(5) .
P4 O17 1.494(5) .
P4 O15 1.504(6) .
P4 O16 1.526(6) .
P4 O14 1.619(5) .
P1 O3 1.513(6) .
P1 O4 1.516(5) .
P1 O2 1.527(5) .
P1 O1 1.621(5) .
P2 O7 1.477(6) .
P2 O8 1.499(5) .
P2 O6 1.534(5) .
P2 O5 1.608(5) .
O5 C13 1.378(8) .
O18 N4 1.333(7) .
O12 N3 1.339(7) .
O19 C49 1.233(13) .
O1 C1 1.376(8) .
O9 C25 1.418(8) .
O14 C37 1.393(8) .
O20 C50 1.261(12) .
N4 C73 1.360(10) .
N4 C80 1.362(9) .
N3 C72 1.330(11) .
N3 C65 1.362(10) .
N2 C82 1.339(9) .
N2 C81 1.359(10) .
N1 C63 1.316(9) .
N1 C64 1.371(10) .
C48 C46 1.623(14) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C31 C33 1.483(14) .
C31 C32 1.489(16) .
C31 C30 1.496(13) .
C31 H31 1.0000 .
C25 C26 1.391(11) .
C25 C30 1.413(11) .
C67 C66 1.370(10) .
C67 C71 1.424(11) .
C67 C68 1.499(10) .
C65 C66 1.390(10) .
C65 H65 0.9500 .
C20 C19 1.494(10) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C1 C2 1.380(11) .
C1 C6 1.380(11) .
C80 C79 1.338(10) .
C80 H80 0.9500 .
C27 C28 1.376(14) .
C27 C26 1.392(12) .
C27 H27 0.9500 .
C47 C46 1.425(15) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C18 C17 1.400(10) .
C18 C13 1.407(11) .
C18 C19 1.481(11) .
C14 C15 1.384(10) .
C14 C13 1.400(10) .
C14 C22 1.539(11) .
C76 C78 1.376(10) .
C76 C77 1.399(11) .
C76 C75 1.495(9) .
C78 C82 1.396(10) 1_655
C78 H78 0.9500 .
C37 C42 1.355(11) .
C37 C38 1.406(12) .
C75 C79 1.356(11) .
C75 C74 1.398(10) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C81 C77 1.380(10) 1_455
C66 H66 0.9500 .
C39 C40 1.409(16) .
C39 C38 1.449(13) .
C39 H39 0.9500 .
C79 H79 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C19 C21 1.517(12) .
C19 H19 1.0000 .
C35 C34 1.513(13) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C9 C7 1.502(15) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C68 C69 1.389(10) .
C68 C70 1.389(10) .
C62 C61 1.317(17) .
C62 C57 1.340(14) .
C62 H62 0.9500 .
C43 C44 1.539(12) .
C43 C45 1.550(11) .
C43 C42 1.557(12) .
C43 H43 1.0000 .
C57 C58 1.385(13) .
C57 C49 1.518(15) .
C77 C81 1.380(10) 1_655
C77 H77 0.9500 .
C69 C63 1.393(10) 1_545
C69 H69 0.9500 .
C63 C69 1.393(10) 1_565
C53 C52 1.365(12) .
C53 C54 1.393(13) .
C53 H53 0.9500 .
C38 C46 1.477(14) .
C16 C15 1.377(11) .
C16 C17 1.427(11) .
C16 H16 0.9500 .
C2 C3 1.404(11) .
C2 C10 1.553(13) .
C6 C5 1.397(11) .
C6 C7 1.536(11) .
C46 H46 1.0000 .
C70 C64 1.407(11) 1_545
C70 H70 0.9500 .
C26 C34 1.517(12) .
C73 C74 1.359(10) .
C73 H73 0.9500 .
C51 C52 1.379(11) .
C51 C56 1.399(13) .
C51 C50 1.496(13) .
C42 C41 1.380(11) .
C24 C22 1.464(16) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C71 C72 1.343(11) .
C71 H71 0.9500 .
C64 C70 1.407(11) 1_565
C52 H52 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C23 C22 1.527(14) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C58 C59 1.381(14) .
C58 H58 0.9500 .
C17 H17 0.9500 .
C29 C28 1.376(15) .
C29 C30 1.405(12) .
C29 H29 0.9500 .
C74 H74 0.9500 .
C54 C55 1.363(15) .
C54 H54 0.9500 .
C5 C4 1.376(13) .
C5 H5 0.9500 .
C8 C7 1.545(12) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C15 H15 0.9500 .
C72 H72 0.9500 .
C36 C34 1.546(13) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C82 C78 1.396(10) 1_455
C3 C4 1.309(13) .
C3 H3 0.9500 .
C34 H34 1.0000 .
C28 H28 0.9500 .
C41 C40 1.381(15) .
C41 H41 0.9500 .
C7 H7 1.0000 .
C4 H4 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C49 C50 1.442(16) .
C59 C60 1.427(16) .
C59 H59 0.9500 .
C22 H22 1.0000 .
C40 H40 0.9500 .
C56 C55 1.353(15) .
C56 H56 0.9500 .
C55 H55 0.9500 .
C61 C60 1.423(19) .
C61 H61 0.9500 .
C60 H60 0.9500 .
C10 C11 1.36(2) .
C10 C12B 1.477(16) .
C10 C12A 1.616(15) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12B H12A 0.9800 .
C12B H12B 0.9800 .
C12B H12C 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C12A H12G 0.9800 .
C12A H12H 0.9800 .
C12A H12I 0.9800 .
C12A H12J 0.9800 .
C12A H12K 0.9800 .
C12A H12L 0.9800 .
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_4
O3 P1 O2 Zn1 -63.9(5) .
O4 P1 O2 Zn1 67.6(5) .
O1 P1 O2 Zn1 -179.1(3) .
O10 Zn1 O2 P1 -56.2(5) .
O15 Zn1 O2 P1 78.7(4) .
N1 Zn1 O2 P1 -174.0(4) .
O4 P1 O3 Zn2 -103.5(7) .
O2 P1 O3 Zn2 27.2(8) .
O1 P1 O3 Zn2 144.5(7) .
O6 Zn2 O3 P1 108.3(7) .
O16 Zn2 O3 P1 -24.1(8) .
O12 Zn2 O3 P1 -141.0(7) .
O7 P2 O5 C13 -119.8(6) .
O8 P2 O5 C13 3.1(6) .
O6 P2 O5 C13 123.1(6) .
O8 P2 O7 Zn3 23.8(9) .
O6 P2 O7 Zn3 -106.7(8) .
O5 P2 O7 Zn3 142.0(8) .
O11 Zn3 O7 P2 -19.4(9) .
O4 Zn3 O7 P2 110.7(8) .
O18 Zn3 O7 P2 -138.7(8) .
O7 Zn3 O18 N4 -88.0(5) .
O11 Zn3 O18 N4 143.1(5) .
O4 Zn3 O18 N4 25.8(5) .
O10 P3 O13 Zn4 -56.7(6) .
O11 P3 O13 Zn4 75.6(6) .
O9 P3 O13 Zn4 -174.7(5) .
O17 Zn4 O13 P3 61.4(6) .
O8 Zn4 O13 P3 -70.2(6) .
N2 Zn4 O13 P3 173.5(6) .
O3 Zn2 O12 N3 -85.2(5) .
O6 Zn2 O12 N3 28.2(5) .
O16 Zn2 O12 N3 147.1(5) .
O15 P4 O17 Zn4 40.3(7) .
O16 P4 O17 Zn4 -90.3(6) .
O14 P4 O17 Zn4 157.7(6) .
O13 Zn4 O17 P4 -41.8(7) .
O8 Zn4 O17 P4 93.0(6) .
N2 Zn4 O17 P4 -148.1(6) .
O7 P2 O8 Zn4 -62.2(5) .
O6 P2 O8 Zn4 67.8(5) .
O5 P2 O8 Zn4 -177.8(3) .
O13 Zn4 O8 P2 77.7(4) .
O17 Zn4 O8 P2 -57.4(4) .
N2 Zn4 O8 P2 -173.9(4) .
O13 P3 O10 Zn1 42.3(8) .
O11 P3 O10 Zn1 -88.4(7) .
O9 P3 O10 Zn1 160.0(6) .
O15 Zn1 O10 P3 -46.5(7) .
O2 Zn1 O10 P3 89.5(7) .
N1 Zn1 O10 P3 -150.4(7) .
O3 P1 O4 Zn3 32.8(5) .
O2 P1 O4 Zn3 -99.0(4) .
O1 P1 O4 Zn3 145.1(4) .
O7 Zn3 O4 P1 -33.1(5) .
O11 Zn3 O4 P1 101.7(4) .
O18 Zn3 O4 P1 -145.5(4) .
O7 P2 O6 Zn2 33.0(5) .
O8 P2 O6 Zn2 -98.7(4) .
O5 P2 O6 Zn2 144.2(4) .
O3 Zn2 O6 P2 -36.1(5) .
O16 Zn2 O6 P2 100.6(4) .
O12 Zn2 O6 P2 -145.6(4) .
O13 P3 O11 Zn3 -78.1(4) .
O10 P3 O11 Zn3 53.7(5) .
O9 P3 O11 Zn3 168.7(3) .
O7 Zn3 O11 P3 62.3(4) .
O4 Zn3 O11 P3 -66.2(4) .
O18 Zn3 O11 P3 -177.9(3) .
O17 P4 O16 Zn2 52.3(5) .
O15 P4 O16 Zn2 -79.6(4) .
O14 P4 O16 Zn2 166.3(3) .
O3 Zn2 O16 P4 66.0(4) .
O6 Zn2 O16 P4 -64.6(4) .
O12 Zn2 O16 P4 -178.2(3) .
O17 P4 O15 Zn1 -60.7(6) .
O16 P4 O15 Zn1 71.0(6) .
O14 P4 O15 Zn1 -177.6(5) .
O10 Zn1 O15 P4 66.1(6) .
O2 Zn1 O15 P4 -66.3(6) .
N1 Zn1 O15 P4 177.4(6) .
O3 P1 O1 C1 -120.9(6) .
O4 P1 O1 C1 119.9(6) .
O2 P1 O1 C1 1.0(6) .
O13 P3 O9 C25 105.6(6) .
O10 P3 O9 C25 -16.9(6) .
O11 P3 O9 C25 -137.6(6) .
O17 P4 O14 C37 -11.2(6) .
O15 P4 O14 C37 111.2(6) .
O16 P4 O14 C37 -131.1(6) .
Zn3 O18 N4 C73 -131.2(6) .
Zn3 O18 N4 C80 49.7(8) .
Zn2 O12 N3 C72 -134.1(6) .
Zn2 O12 N3 C65 46.9(8) .
O13 Zn4 N2 C82 -126.2(6) .
O17 Zn4 N2 C82 -5.5(6) .
O8 Zn4 N2 C82 112.6(6) .
O13 Zn4 N2 C81 47.5(6) .
O17 Zn4 N2 C81 168.2(6) .
O8 Zn4 N2 C81 -73.7(6) .
O10 Zn1 N1 C63 -0.9(7) .
O15 Zn1 N1 C63 -119.3(6) .
O2 Zn1 N1 C63 118.6(6) .
O10 Zn1 N1 C64 172.1(6) .
O15 Zn1 N1 C64 53.6(6) .
O2 Zn1 N1 C64 -68.5(6) .
P3 O9 C25 C26 88.7(8) .
P3 O9 C25 C30 -92.8(7) .
C72 N3 C65 C66 2.6(11) .
O12 N3 C65 C66 -178.5(6) .
P1 O1 C1 C2 -97.2(7) .
P1 O1 C1 C6 90.8(8) .
O18 N4 C80 C79 -177.3(6) .
C73 N4 C80 C79 3.6(11) .
C77 C76 C78 C82 3.0(13) 1_655
C75 C76 C78 C82 -178.5(7) 1_655
P4 O14 C37 C42 87.8(7) .
P4 O14 C37 C38 -98.1(7) .
C78 C76 C75 C79 -30.0(12) .
C77 C76 C75 C79 148.5(9) .
C78 C76 C75 C74 145.2(8) .
C77 C76 C75 C74 -36.3(12) .
P2 O5 C13 C14 -92.1(8) .
P2 O5 C13 C18 93.0(7) .
C15 C14 C13 O5 -174.0(6) .
C22 C14 C13 O5 5.5(10) .
C15 C14 C13 C18 0.7(11) .
C22 C14 C13 C18 -179.9(7) .
C17 C18 C13 O5 172.2(6) .
C19 C18 C13 O5 -8.0(10) .
C17 C18 C13 C14 -2.5(11) .
C19 C18 C13 C14 177.4(7) .
C82 N2 C81 C77 -1.8(12) 1_455
Zn4 N2 C81 C77 -175.7(7) 1_455
C71 C67 C66 C65 -0.7(12) .
C68 C67 C66 C65 174.8(7) .
N3 C65 C66 C67 -1.9(12) .
N4 C80 C79 C75 -4.4(12) .
C74 C75 C79 C80 2.4(12) .
C76 C75 C79 C80 177.9(8) .
C17 C18 C19 C20 -37.4(10) .
C13 C18 C19 C20 142.7(7) .
C17 C18 C19 C21 86.4(9) .
C13 C18 C19 C21 -93.4(8) .
C66 C67 C68 C69 -33.0(11) .
C71 C67 C68 C69 142.4(8) .
C66 C67 C68 C70 147.7(8) .
C71 C67 C68 C70 -36.9(11) .
C61 C62 C57 C58 -1.1(17) .
C61 C62 C57 C49 178.7(10) .
C78 C76 C77 C81 -2.4(14) 1_655
C75 C76 C77 C81 179.1(8) 1_655
C70 C68 C69 C63 2.2(12) 1_545
C67 C68 C69 C63 -177.0(7) 1_545
C64 N1 C63 C69 1.3(12) 1_565
Zn1 N1 C63 C69 174.2(6) 1_565
C42 C37 C38 C39 -2.8(12) .
O14 C37 C38 C39 -176.5(6) .
C42 C37 C38 C46 178.7(8) .
O14 C37 C38 C46 5.0(12) .
C40 C39 C38 C37 1.1(12) .
C40 C39 C38 C46 179.6(9) .
O1 C1 C2 C3 -175.5(7) .
C6 C1 C2 C3 -3.7(12) .
O1 C1 C2 C10 5.3(12) .
C6 C1 C2 C10 177.1(9) .
O1 C1 C6 C5 173.6(7) .
C2 C1 C6 C5 2.0(13) .
O1 C1 C6 C7 -7.4(12) .
C2 C1 C6 C7 -179.0(8) .
C37 C38 C46 C47 -77.0(13) .
C39 C38 C46 C47 104.6(12) .
C37 C38 C46 C48 168.6(10) .
C39 C38 C46 C48 -9.8(15) .
C69 C68 C70 C64 -1.2(13) 1_545
C67 C68 C70 C64 178.1(8) 1_545
C30 C25 C26 C27 2.1(12) .
O9 C25 C26 C27 -179.6(7) .
C30 C25 C26 C34 -179.4(7) .
O9 C25 C26 C34 -1.1(11) .
C28 C27 C26 C25 0.3(13) .
C28 C27 C26 C34 -178.2(9) .
O18 N4 C73 C74 179.8(7) .
C80 N4 C73 C74 -1.1(12) .
O14 C37 C42 C41 177.1(6) .
C38 C37 C42 C41 3.7(12) .
O14 C37 C42 C43 -5.4(11) .
C38 C37 C42 C43 -178.8(7) .
C44 C43 C42 C37 -117.3(9) .
C45 C43 C42 C37 116.6(9) .
C44 C43 C42 C41 60.2(11) .
C45 C43 C42 C41 -66.0(10) .
C66 C67 C71 C72 2.7(12) .
C68 C67 C71 C72 -172.8(7) .
C63 N1 C64 C70 -0.2(13) 1_565
Zn1 N1 C64 C70 -173.3(7) 1_565
C54 C53 C52 C51 0.0(14) .
C56 C51 C52 C53 -0.3(13) .
C50 C51 C52 C53 179.5(8) .
C62 C57 C58 C59 1.0(15) .
C49 C57 C58 C59 -178.8(9) .
C13 C18 C17 C16 1.3(11) .
C19 C18 C17 C16 -178.5(7) .
C15 C16 C17 C18 1.5(12) .
N4 C73 C74 C75 -0.9(13) .
C79 C75 C74 C73 0.3(12) .
C76 C75 C74 C73 -175.3(8) .
C52 C53 C54 C55 0.3(14) .
C1 C6 C5 C4 0.4(14) .
C7 C6 C5 C4 -178.7(9) .
C17 C16 C15 C14 -3.4(12) .
C13 C14 C15 C16 2.3(12) .
C22 C14 C15 C16 -177.1(8) .
O12 N3 C72 C71 -179.5(7) .
C65 N3 C72 C71 -0.6(12) .
C67 C71 C72 N3 -2.1(12) .
C81 N2 C82 C78 2.4(11) 1_455
Zn4 N2 C82 C78 176.1(6) 1_455
C1 C2 C3 C4 3.3(14) .
C10 C2 C3 C4 -177.6(10) .
C25 C26 C34 C35 -126.8(10) .
C27 C26 C34 C35 51.6(12) .
C25 C26 C34 C36 112.2(9) .
C27 C26 C34 C36 -69.4(11) .
C30 C29 C28 C27 -5.4(15) .
C26 C27 C28 C29 1.3(15) .
C28 C29 C30 C25 7.3(12) .
C28 C29 C30 C31 -176.9(9) .
C26 C25 C30 C29 -5.7(11) .
O9 C25 C30 C29 176.0(6) .
C26 C25 C30 C31 178.6(8) .
O9 C25 C30 C31 0.2(11) .
C33 C31 C30 C29 63.8(12) .
C32 C31 C30 C29 -62.6(12) .
C33 C31 C30 C25 -120.8(10) .
C32 C31 C30 C25 112.8(11) .
C37 C42 C41 C40 -2.9(13) .
C43 C42 C41 C40 179.6(8) .
C1 C6 C7 C9 -101.3(10) .
C5 C6 C7 C9 77.7(11) .
C1 C6 C7 C8 134.3(8) .
C5 C6 C7 C8 -46.7(12) .
C2 C3 C4 C5 -1.1(16) .
C6 C5 C4 C3 -0.8(16) .
C62 C57 C49 O19 -7.6(16) .
C58 C57 C49 O19 172.2(10) .
C62 C57 C49 C50 173.1(9) .
C58 C57 C49 C50 -7.1(14) .
C57 C58 C59 C60 -0.4(15) .
C15 C14 C22 C24 107.7(10) .
C13 C14 C22 C24 -71.7(11) .
C15 C14 C22 C23 -22.5(13) .
C13 C14 C22 C23 158.1(9) .
C42 C41 C40 C39 1.3(14) .
C38 C39 C40 C41 -0.5(14) .
C52 C51 C56 C55 0.3(14) .
C50 C51 C56 C55 -179.5(9) .
C51 C56 C55 C54 0.0(16) .
C53 C54 C55 C56 -0.3(16) .
C57 C62 C61 C60 0.6(18) .
C62 C61 C60 C59 0.1(18) .
C58 C59 C60 C61 -0.1(16) .
O19 C49 C50 O20 -84.4(14) .
C57 C49 C50 O20 94.9(12) .
O19 C49 C50 C51 94.6(12) .
C57 C49 C50 C51 -86.1(12) .
C52 C51 C50 O20 175.9(9) .
C56 C51 C50 O20 -4.3(14) .
C52 C51 C50 C49 -3.1(14) .
C56 C51 C50 C49 176.7(9) .
C1 C2 C10 C11 -108.5(15) .
C3 C2 C10 C11 72.4(17) .
C1 C2 C10 C12B 94.4(13) .
C3 C2 C10 C12B -84.8(13) .
C1 C2 C10 C12A 144.0(10) .
C3 C2 C10 C12A -35.2(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.458 0.139 0.528 7 1 ' '
2 0.470 0.222 0.156 14 2 ' '
3 0.338 0.384 0.435 9 1 ' '
4 0.234 0.472 0.654 13 1 ' '
5 0.766 0.528 0.346 13 1 ' '
6 0.662 0.616 0.565 9 1 ' '
7 0.530 0.778 0.843 14 2 ' '
8 0.542 0.861 0.472 7 1 ' '
