#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:05:25 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/63/4346324.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_4346324
loop_
_publ_author_name
'Dar, Aijaz A.'
'Sen, Saumik'
'Gupta, Sandeep K.'
'Patwari, G. Naresh'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Octanuclear zinc phosphates with hitherto unknown cluster architectures:
 ancillary ligand and solvent assisted structural transformations thereof.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9458
_journal_page_last               9469
_journal_paper_doi               10.1021/acs.inorgchem.5b01308
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C120 H158 Br8 N6 O38 P8 Zn8'
_chemical_formula_sum            'C120 H158 Br8 N6 O38 P8 Zn8'
_chemical_formula_weight         3702.51
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.962(2)
_cell_length_b                   43.962(2)
_cell_length_c                   16.4549(10)
_cell_measurement_temperature    150(2)
_cell_volume                     31802(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            95913
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.561
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_T_max  0.5543
_exptl_absorpt_correction_T_min  0.5543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       prism
_exptl_crystal_F_000             14912
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14004
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+710.2346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13464
_reflns_number_total             14004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01308_si_001.cif
_cod_data_source_block           ajz935sqz
_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_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4346324
_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   0.554
_shelx_estimated_absorpt_t_max   0.554
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
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
C1 C 0.61063(19) 0.5414(2) 0.3766(5) 0.0299(19) Uani 1 1 d . .
C2 C 0.6083(2) 0.5177(2) 0.3209(6) 0.038(2) Uani 1 1 d . .
C3 C 0.6340(2) 0.5110(3) 0.2740(6) 0.046(3) Uani 1 1 d . .
H3 H 0.6335 0.4948 0.2359 0.055 Uiso 1 1 calc R U
C4 C 0.6599(2) 0.5280(3) 0.2834(7) 0.053(3) Uani 1 1 d . .
C5 C 0.6619(2) 0.5519(3) 0.3374(7) 0.053(3) Uani 1 1 d . .
H5 H 0.6801 0.5634 0.3416 0.064 Uiso 1 1 calc R U
C6 C 0.6368(2) 0.5592(2) 0.3858(5) 0.038(2) Uani 1 1 d . .
C7 C 0.6383(3) 0.5859(3) 0.4445(6) 0.053(3) Uani 1 1 d . .
H7 H 0.6210 0.5838 0.4834 0.064 Uiso 1 1 calc R U
C8 C 0.6666(5) 0.5870(6) 0.4926(13) 0.183(13) Uani 1 1 d . .
H8A H 0.6691 0.5678 0.5224 0.275 Uiso 1 1 calc R U
H8B H 0.6656 0.6039 0.5312 0.275 Uiso 1 1 calc R U
H8C H 0.6840 0.5899 0.4561 0.275 Uiso 1 1 calc R U
C9 C 0.6350(7) 0.6152(4) 0.4030(12) 0.169(12) Uani 1 1 d . .
H9A H 0.6160 0.6154 0.3719 0.254 Uiso 1 1 calc R U
H9B H 0.6522 0.6183 0.3661 0.254 Uiso 1 1 calc R U
H9C H 0.6346 0.6316 0.4434 0.254 Uiso 1 1 calc R U
C10 C 0.5788(2) 0.5006(2) 0.3077(6) 0.043(2) Uani 1 1 d . .
H10 H 0.5652 0.5053 0.3549 0.051 Uiso 1 1 calc R U
C11 C 0.5827(4) 0.4664(3) 0.3053(14) 0.120(8) Uani 1 1 d . .
H11A H 0.5931 0.4596 0.3548 0.179 Uiso 1 1 calc R U
H11B H 0.5949 0.4608 0.2577 0.179 Uiso 1 1 calc R U
H11C H 0.5627 0.4566 0.3017 0.179 Uiso 1 1 calc R U
C12 C 0.5628(4) 0.5108(5) 0.2335(11) 0.133(9) Uani 1 1 d . .
H12A H 0.5437 0.4995 0.2275 0.200 Uiso 1 1 calc R U
H12B H 0.5757 0.5072 0.1860 0.200 Uiso 1 1 calc R U
H12C H 0.5584 0.5326 0.2377 0.200 Uiso 1 1 calc R U
C13 C 0.6480(2) 0.4585(2) 0.8299(6) 0.047(3) Uani 1 1 d . .
C14 C 0.6320(3) 0.4477(2) 0.8988(6) 0.049(3) Uani 1 1 d . .
C15 C 0.6384(2) 0.4179(2) 0.9229(6) 0.046(3) Uani 1 1 d . .
H15 H 0.6277 0.4093 0.9677 0.055 Uiso 1 1 calc R U
C16 C 0.6596(2) 0.4009(2) 0.8830(6) 0.047(3) Uani 1 1 d . .
C17 C 0.6763(3) 0.4119(3) 0.8178(7) 0.053(3) Uani 1 1 d . .
H17 H 0.6910 0.3996 0.7914 0.063 Uiso 1 1 calc R U
C18 C 0.6708(2) 0.4420(3) 0.7918(6) 0.051(3) Uani 1 1 d . .
C19 C 0.6903(3) 0.4549(3) 0.7249(7) 0.059(3) Uani 1 1 d . .
H19 H 0.6807 0.4744 0.7068 0.071 Uiso 1 1 calc R U
C20 C 0.7224(3) 0.4627(4) 0.7572(9) 0.087(5) Uani 1 1 d . .
H20A H 0.7347 0.4712 0.7130 0.130 Uiso 1 1 calc R U
H20B H 0.7321 0.4441 0.7776 0.130 Uiso 1 1 calc R U
H20C H 0.7208 0.4775 0.8013 0.130 Uiso 1 1 calc R U
C21 C 0.6920(3) 0.4344(4) 0.6518(8) 0.084(5) Uani 1 1 d . .
H21A H 0.7048 0.4439 0.6101 0.126 Uiso 1 1 calc R U
H21B H 0.6715 0.4311 0.6301 0.126 Uiso 1 1 calc R U
H21C H 0.7009 0.4148 0.6677 0.126 Uiso 1 1 calc R U
C22 C 0.6111(3) 0.4677(3) 0.9476(6) 0.059(3) Uani 1 1 d . .
H22 H 0.6022 0.4832 0.9100 0.071 Uiso 1 1 calc R U
C23 C 0.6293(4) 0.4846(4) 1.0122(9) 0.107(6) Uani 1 1 d . .
H23A H 0.6157 0.4977 1.0437 0.160 Uiso 1 1 calc R U
H23B H 0.6450 0.4971 0.9858 0.160 Uiso 1 1 calc R U
H23C H 0.6391 0.4699 1.0485 0.160 Uiso 1 1 calc R U
C24 C 0.5849(4) 0.4499(4) 0.9857(12) 0.112(6) Uani 1 1 d . .
H24A H 0.5718 0.4638 1.0163 0.167 Uiso 1 1 calc R U
H24B H 0.5930 0.4344 1.0225 0.167 Uiso 1 1 calc R U
H24C H 0.5730 0.4400 0.9428 0.167 Uiso 1 1 calc R U
C25 C 0.5314(3) 0.3843(3) 0.6395(9) 0.075(4) Uani 1 1 d . .
C26 C 0.5045(3) 0.3712(3) 0.6090(12) 0.092(5) Uani 1 1 d . .
C27 C 0.5057(4) 0.3403(3) 0.5953(14) 0.126(8) Uani 1 1 d . .
H27 H 0.4883 0.3301 0.5743 0.152 Uiso 1 1 calc R U
C28 C 0.5321(5) 0.3235(4) 0.6119(18) 0.151(10) Uani 1 1 d . .
C29 C 0.5580(5) 0.3368(4) 0.6408(14) 0.131(8) Uani 1 1 d . .
H29 H 0.5759 0.3252 0.6492 0.157 Uiso 1 1 calc R U
C30 C 0.5575(4) 0.3682(3) 0.6578(11) 0.094(5) Uani 1 1 d . .
C31 C 0.5836(4) 0.3831(4) 0.7010(16) 0.135(10) Uani 1 1 d . .
H31 H 0.5800 0.4056 0.6983 0.162 Uiso 1 1 calc R U
C32 C 0.6139(6) 0.3777(6) 0.6669(13) 0.159(10) Uani 1 1 d . .
H32A H 0.6291 0.3885 0.6995 0.238 Uiso 1 1 calc R U
H32B H 0.6145 0.3852 0.6108 0.238 Uiso 1 1 calc R U
H32C H 0.6183 0.3559 0.6675 0.238 Uiso 1 1 calc R U
C33 C 0.5832(5) 0.3745(5) 0.7905(14) 0.144(9) Uani 1 1 d . .
H33A H 0.5629 0.3787 0.8130 0.217 Uiso 1 1 calc R U
H33B H 0.5984 0.3866 0.8198 0.217 Uiso 1 1 calc R U
H33C H 0.5878 0.3529 0.7963 0.217 Uiso 1 1 calc R U
C34 C 0.4747(4) 0.3885(3) 0.5994(13) 0.107(7) Uani 1 1 d . .
H34 H 0.4800 0.4106 0.5986 0.129 Uiso 1 1 calc R U
C35 C 0.4610(5) 0.3809(4) 0.5144(16) 0.159(12) Uani 1 1 d . .
H35A H 0.4418 0.3920 0.5073 0.239 Uiso 1 1 calc R U
H35B H 0.4571 0.3590 0.5107 0.239 Uiso 1 1 calc R U
H35C H 0.4753 0.3869 0.4718 0.239 Uiso 1 1 calc R U
C36 C 0.4544(5) 0.3830(7) 0.679(2) 0.233(18) Uani 1 1 d . .
H36A H 0.4351 0.3940 0.6733 0.349 Uiso 1 1 calc R U
H36B H 0.4653 0.3905 0.7267 0.349 Uiso 1 1 calc R U
H36C H 0.4504 0.3612 0.6850 0.349 Uiso 1 1 calc R U
C37 C 0.5164(3) 0.5919(3) 0.8667(7) 0.056(3) Uani 1 1 d . .
C38 C 0.5007(3) 0.6194(3) 0.8669(8) 0.068(4) Uani 1 1 d . .
C39 C 0.5069(3) 0.6398(3) 0.9282(9) 0.076(4) Uani 1 1 d . .
H39 H 0.4960 0.6584 0.9311 0.092 Uiso 1 1 calc R U
C40 C 0.5282(3) 0.6334(3) 0.9839(8) 0.063(3) Uani 1 1 d . .
C41 C 0.5436(3) 0.6070(3) 0.9844(7) 0.067(3) Uani 1 1 d . .
H41 H 0.5586 0.6034 1.0247 0.080 Uiso 1 1 calc R U
C42 C 0.5375(3) 0.5849(3) 0.9254(7) 0.061(3) Uani 1 1 d . .
C43 C 0.5541(5) 0.5542(3) 0.9281(8) 0.093(6) Uani 1 1 d . .
H43 H 0.5480 0.5423 0.8789 0.111 Uiso 1 1 calc R U
C44 C 0.5890(5) 0.5572(5) 0.9277(11) 0.130(8) Uani 1 1 d . .
H44A H 0.5982 0.5369 0.9286 0.195 Uiso 1 1 calc R U
H44B H 0.5956 0.5686 0.9758 0.195 Uiso 1 1 calc R U
H44C H 0.5955 0.5680 0.8785 0.195 Uiso 1 1 calc R U
C45 C 0.5432(6) 0.5366(5) 1.0037(12) 0.166(11) Uani 1 1 d . .
H45A H 0.5210 0.5346 1.0022 0.249 Uiso 1 1 calc R U
H45B H 0.5493 0.5476 1.0529 0.249 Uiso 1 1 calc R U
H45C H 0.5525 0.5163 1.0040 0.249 Uiso 1 1 calc R U
C46 C 0.4770(4) 0.6249(6) 0.8002(14) 0.143(9) Uani 1 1 d . .
H46 H 0.4845 0.6192 0.7449 0.171 Uiso 1 1 calc R U
C47 C 0.4472(5) 0.6025(8) 0.8318(18) 0.224(17) Uani 1 1 d . .
H47A H 0.4535 0.5812 0.8323 0.336 Uiso 1 1 calc R U
H47B H 0.4300 0.6050 0.7945 0.336 Uiso 1 1 calc R U
H47C H 0.4410 0.6086 0.8867 0.336 Uiso 1 1 calc R U
C48 C 0.4624(6) 0.6544(6) 0.8018(17) 0.202(15) Uani 1 1 d . .
H48A H 0.4481 0.6560 0.7561 0.303 Uiso 1 1 calc R U
H48B H 0.4778 0.6704 0.7974 0.303 Uiso 1 1 calc R U
H48C H 0.4512 0.6568 0.8530 0.303 Uiso 1 1 calc R U
C49 C 0.6594(2) 0.4553(2) 0.4696(6) 0.039(2) Uani 1 1 d . .
C50 C 0.6691(2) 0.4851(2) 0.4653(7) 0.049(3) Uani 1 1 d . .
H50 H 0.6560 0.5010 0.4823 0.059 Uiso 1 1 calc R U
C51 C 0.6976(2) 0.4918(3) 0.4367(8) 0.063(4) Uani 1 1 d . .
H51 H 0.7041 0.5123 0.4350 0.076 Uiso 1 1 calc R U
C52 C 0.7171(3) 0.4688(3) 0.4099(8) 0.071(4) Uani 1 1 d . .
H52 H 0.7366 0.4735 0.3882 0.086 Uiso 1 1 calc R U
C60 C 0.5044(8) 0.4084(6) 0.860(2) 0.28(2) Uani 1 1 d . .
H60A H 0.5198 0.3930 0.8476 0.414 Uiso 1 1 calc R U
H60B H 0.4857 0.4040 0.8298 0.414 Uiso 1 1 calc R U
H60C H 0.5000 0.4082 0.9185 0.414 Uiso 1 1 calc R U
C053 C 0.7077(3) 0.4394(3) 0.4155(8) 0.068(4) Uani 1 1 d . .
H053 H 0.7205 0.4232 0.3990 0.081 Uiso 1 1 calc R U
C54 C 0.6179(2) 0.6250(3) 0.6832(7) 0.052(3) Uani 1 1 d . .
C55 C 0.5886(3) 0.6373(3) 0.6650(12) 0.098(6) Uani 1 1 d . .
H55 H 0.5716 0.6241 0.6581 0.118 Uiso 1 1 calc R U
C56 C 0.5849(4) 0.6676(4) 0.6574(15) 0.131(9) Uani 1 1 d . .
H56 H 0.5653 0.6754 0.6453 0.157 Uiso 1 1 calc R U
C57 C 0.6097(3) 0.6880(3) 0.6671(13) 0.114(7) Uani 1 1 d . .
H57 H 0.6070 0.7093 0.6610 0.137 Uiso 1 1 calc R U
C58 C 0.6372(3) 0.6762(3) 0.6851(9) 0.075(4) Uani 1 1 d . .
H58 H 0.6542 0.6892 0.6925 0.090 Uiso 1 1 calc R U
C59 C 0.5158(6) 0.4384(6) 0.8366(18) 0.176(13) Uani 1 1 d . .
Br1 Br 0.69501(3) 0.51729(4) 0.22105(9) 0.0826(5) Uani 1 1 d . .
Br2 Br 0.66604(3) 0.35964(3) 0.91705(7) 0.0620(3) Uani 1 1 d . .
Br3 Br 0.53236(10) 0.28154(5) 0.5888(3) 0.258(3) Uani 1 1 d . .
Br4 Br 0.53530(4) 0.66152(4) 1.07131(11) 0.0983(6) Uani 1 1 d . .
N1 N 0.67948(19) 0.4337(2) 0.4451(5) 0.048(2) Uani 1 1 d . .
H1 H 0.6738 0.4146 0.4487 0.057 Uiso 1 1 calc R U
N2 N 0.64026(18) 0.64540(19) 0.6927(6) 0.047(2) Uani 1 1 d . .
H2 H 0.6585 0.6384 0.7048 0.057 Uiso 1 1 calc R U
N3 N 0.5261(3) 0.4603(3) 0.8198(7) 0.089(4) Uani 1 1 d . .
O1 O 0.58454(13) 0.54983(13) 0.4210(3) 0.0305(13) Uani 1 1 d . .
O2 O 0.59086(16) 0.50413(15) 0.5086(4) 0.0436(16) Uani 1 1 d . .
O3 O 0.58736(14) 0.55635(14) 0.5724(4) 0.0350(14) Uani 1 1 d . .
O4 O 0.54158(13) 0.53296(14) 0.5053(4) 0.0381(15) Uani 1 1 d . .
O5 O 0.64254(16) 0.48874(15) 0.8052(4) 0.0471(17) Uani 1 1 d . .
O6 O 0.62815(16) 0.48071(17) 0.6593(4) 0.0508(18) Uani 1 1 d . .
O7 O 0.62099(17) 0.53125(16) 0.7309(5) 0.0514(19) Uani 1 1 d . .
O8 O 0.58726(16) 0.48614(17) 0.7642(4) 0.0527(19) Uani 1 1 d . .
O9 O 0.5308(2) 0.41509(19) 0.6553(5) 0.071(3) Uani 1 1 d . .
O10 O 0.57425(15) 0.43818(15) 0.5766(5) 0.0496(19) Uani 1 1 d . .
O11 O 0.53209(15) 0.46937(16) 0.6361(4) 0.0480(17) Uani 1 1 d . .
O12 O 0.47732(15) 0.56454(16) 0.4850(5) 0.0495(18) Uani 1 1 d . .
O13 O 0.50770(18) 0.5702(2) 0.8085(5) 0.067(2) Uani 1 1 d . .
O14 O 0.55849(16) 0.57390(19) 0.7401(4) 0.056(2) Uani 1 1 d . .
O15 O 0.51037(17) 0.57222(18) 0.6564(5) 0.057(2) Uani 1 1 d . .
O16 O 0.52656(18) 0.52594(19) 0.7309(5) 0.064(2) Uani 1 1 d . .
O17 O 0.48663(16) 0.50769(19) 0.5912(5) 0.0466(18) Uani 1 1 d D .
O18 O 0.63311(15) 0.44610(14) 0.4938(4) 0.0428(16) Uani 1 1 d . .
O19 O 0.62399(15) 0.59703(15) 0.6937(4) 0.0443(16) Uani 1 1 d . .
P1 P 0.57611(5) 0.53490(5) 0.50757(14) 0.0275(5) Uani 1 1 d . .
P2 P 0.61811(6) 0.49696(6) 0.73611(16) 0.0401(6) Uani 1 1 d . .
P3 P 0.54054(6) 0.44061(6) 0.59092(17) 0.0418(6) Uani 1 1 d . .
P4 P 0.52725(6) 0.56025(8) 0.72995(18) 0.0520(7) Uani 1 1 d . .
Zn1 Zn 0.60494(2) 0.46922(2) 0.56606(7) 0.0343(3) Uani 1 1 d . .
Zn2 Zn 0.59527(2) 0.56211(2) 0.68574(6) 0.0357(3) Uani 1 1 d . .
Zn3 Zn 0.50537(2) 0.54753(3) 0.56157(7) 0.0411(3) Uani 1 1 d . .
Zn4 Zn 0.54562(3) 0.48760(3) 0.73791(8) 0.0506(3) Uani 1 1 d . .
H17A H 0.476(2) 0.500(2) 0.555(5) 0.06(4) Uiso 1 1 d D .
H17B H 0.498(4) 0.494(4) 0.611(14) 0.21(12) Uiso 1 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C2 C1 C6 123.3(8) .
C2 C1 O1 118.6(7) .
C6 C1 O1 117.8(8) .
C1 C2 C3 117.5(9) .
C1 C2 C10 122.0(8) .
C3 C2 C10 120.5(9) .
C4 C3 C2 119.6(10) .
C4 C3 H3 120.2 .
C2 C3 H3 120.2 .
C3 C4 C5 122.7(10) .
C3 C4 Br1 118.4(9) .
C5 C4 Br1 118.9(9) .
C4 C5 C6 119.5(10) .
C4 C5 H5 120.2 .
C6 C5 H5 120.2 .
C1 C6 C5 117.4(10) .
C1 C6 C7 122.2(9) .
C5 C6 C7 120.4(9) .
C9 C7 C8 107.7(16) .
C9 C7 C6 112.2(10) .
C8 C7 C6 113.7(13) .
C9 C7 H7 107.7 .
C8 C7 H7 107.7 .
C6 C7 H7 107.7 .
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 .
C12 C10 C11 109.6(13) .
C12 C10 C2 111.8(10) .
C11 C10 C2 113.6(10) .
C12 C10 H10 107.2 .
C11 C10 H10 107.2 .
C2 C10 H10 107.2 .
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 O5 118.9(9) .
C18 C13 C14 123.0(10) .
O5 C13 C14 117.7(10) .
C15 C14 C13 116.4(11) .
C15 C14 C22 121.1(10) .
C13 C14 C22 122.3(10) .
C16 C15 C14 120.9(10) .
C16 C15 H15 119.6 .
C14 C15 H15 119.6 .
C15 C16 C17 122.8(10) .
C15 C16 Br2 118.6(8) .
C17 C16 Br2 118.6(9) .
C16 C17 C18 118.2(11) .
C16 C17 H17 120.9 .
C18 C17 H17 120.9 .
C13 C18 C17 118.5(10) .
C13 C18 C19 123.1(10) .
C17 C18 C19 118.4(11) .
C21 C19 C18 112.7(11) .
C21 C19 C20 111.1(11) .
C18 C19 C20 110.6(9) .
C21 C19 H19 107.4 .
C18 C19 H19 107.4 .
C20 C19 H19 107.4 .
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 .
C14 C22 C24 112.4(10) .
C14 C22 C23 109.6(12) .
C24 C22 C23 111.2(13) .
C14 C22 H22 107.8 .
C24 C22 H22 107.8 .
C23 C22 H22 107.8 .
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 .
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 .
O9 C25 C30 118.5(12) .
O9 C25 C26 117.1(12) .
C30 C25 C26 124.4(13) .
C27 C26 C25 115.6(14) .
C27 C26 C34 120.5(13) .
C25 C26 C34 123.6(14) .
C26 C27 C28 121.1(14) .
C26 C27 H27 119.4 .
C28 C27 H27 119.4 .
C29 C28 C27 122.3(16) .
C29 C28 Br3 118.9(15) .
C27 C28 Br3 118.7(14) .
C28 C29 C30 118.3(17) .
C28 C29 H29 120.8 .
C30 C29 H29 120.8 .
C29 C30 C25 118.1(14) .
C29 C30 C31 120.6(15) .
C25 C30 C31 121.1(15) .
C32 C31 C30 116(2) .
C32 C31 C33 110.2(15) .
C30 C31 C33 109.9(16) .
C32 C31 H31 106.6 .
C30 C31 H31 106.6 .
C33 C31 H31 106.6 .
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 .
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 .
C26 C34 C35 108.7(17) .
C26 C34 C36 108.6(16) .
C35 C34 C36 118.9(18) .
C26 C34 H34 106.7 .
C35 C34 H34 106.7 .
C36 C34 H34 106.7 .
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 .
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 .
C42 C37 C38 121.8(11) .
C42 C37 O13 120.8(12) .
C38 C37 O13 117.1(11) .
C39 C38 C37 118.0(13) .
C39 C38 C46 123.8(14) .
C37 C38 C46 118.2(13) .
C40 C39 C38 120.2(13) .
C40 C39 H39 119.9 .
C38 C39 H39 119.9 .
C39 C40 C41 122.4(13) .
C39 C40 Br4 119.4(10) .
C41 C40 Br4 118.0(10) .
C40 C41 C42 120.0(13) .
C40 C41 H41 120.0 .
C42 C41 H41 120.0 .
C37 C42 C41 117.5(12) .
C37 C42 C43 122.5(12) .
C41 C42 C43 119.9(12) .
C42 C43 C45 108.5(14) .
C42 C43 C44 113.6(14) .
C45 C43 C44 110.8(16) .
C42 C43 H43 107.9 .
C45 C43 H43 107.9 .
C44 C43 H43 107.9 .
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 .
C48 C46 C38 115.5(18) .
C48 C46 C47 99.7(19) .
C38 C46 C47 102.2(19) .
C48 C46 H46 112.7 .
C38 C46 H46 112.7 .
C47 C46 H46 112.7 .
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 .
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 .
O18 C49 N1 117.3(8) .
O18 C49 C50 126.1(10) .
N1 C49 C50 116.6(9) .
C51 C50 C49 120.2(11) .
C51 C50 H50 119.9 .
C49 C50 H50 119.9 .
C50 C51 C52 121.1(11) .
C50 C51 H51 119.5 .
C52 C51 H51 119.5 .
C053 C52 C51 118.4(12) .
C053 C52 H52 120.8 .
C51 C52 H52 120.8 .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
N1 C053 C52 118.6(12) .
N1 C053 H053 120.7 .
C52 C053 H053 120.7 .
O19 C54 N2 118.4(9) .
O19 C54 C55 126.0(10) .
N2 C54 C55 115.5(11) .
C56 C55 C54 120.2(13) .
C56 C55 H55 119.9 .
C54 C55 H55 119.9 .
C55 C56 C57 121.5(14) .
C55 C56 H56 119.3 .
C57 C56 H56 119.3 .
C58 C57 C56 117.9(14) .
C58 C57 H57 121.0 .
C56 C57 H57 121.0 .
C57 C58 N2 119.4(12) .
C57 C58 H58 120.3 .
N2 C58 H58 120.3 .
N3 C59 C60 176(3) .
C49 N1 C053 125.1(10) .
C49 N1 H1 117.5 .
C053 N1 H1 117.5 .
C54 N2 C58 125.4(10) .
C54 N2 H2 117.3 .
C58 N2 H2 117.3 .
C59 N3 Zn4 150.8(19) .
C1 O1 P1 122.6(5) .
P1 O2 Zn1 150.7(5) .
P1 O3 Zn2 146.3(4) .
P1 O4 Zn3 141.7(4) .
C13 O5 P2 122.0(6) .
P2 O6 Zn1 129.6(4) .
P2 O7 Zn2 132.6(4) .
P2 O8 Zn4 142.4(5) .
C25 O9 P3 123.9(9) .
P3 O10 Zn1 130.8(4) .
P3 O11 Zn4 133.6(5) .
P3 O12 Zn3 146.1(5) 9_666
C37 O13 P4 125.7(7) .
P4 O14 Zn2 127.4(5) .
P4 O15 Zn3 120.7(5) .
P4 O16 Zn4 152.3(5) .
Zn3 O17 H17A 116(8) .
Zn3 O17 H17B 118(10) .
H17A O17 H17B 108(10) .
C49 O18 Zn1 125.6(6) .
C54 O19 Zn2 127.0(6) .
O2 P1 O3 114.5(4) .
O2 P1 O4 112.4(4) .
O3 P1 O4 112.3(4) .
O2 P1 O1 106.1(4) .
O3 P1 O1 107.2(3) .
O4 P1 O1 103.3(3) .
O8 P2 O6 111.6(4) .
O8 P2 O7 113.9(5) .
O6 P2 O7 113.4(4) .
O8 P2 O5 108.2(4) .
O6 P2 O5 106.8(4) .
O7 P2 O5 102.0(4) .
O12 P3 O10 112.1(5) 9_666
O12 P3 O11 114.1(4) 9_666
O10 P3 O11 112.2(4) .
O12 P3 O9 107.8(4) 9_666
O10 P3 O9 108.5(5) .
O11 P3 O9 101.2(5) .
O16 P4 O14 114.5(5) .
O16 P4 O15 110.3(5) .
O14 P4 O15 113.4(5) .
O16 P4 O13 104.5(5) .
O14 P4 O13 106.8(4) .
O15 P4 O13 106.6(5) .
O2 Zn1 O6 111.0(3) .
O2 Zn1 O10 112.8(3) .
O6 Zn1 O10 119.2(3) .
O2 Zn1 O18 108.4(3) .
O6 Zn1 O18 106.4(3) .
O10 Zn1 O18 97.3(3) .
O3 Zn2 O7 113.0(3) .
O3 Zn2 O14 109.7(3) .
O7 Zn2 O14 120.5(3) .
O3 Zn2 O19 106.3(3) .
O7 Zn2 O19 98.4(3) .
O14 Zn2 O19 107.2(3) .
O15 Zn3 O12 112.9(3) .
O15 Zn3 O4 118.7(3) .
O12 Zn3 O4 110.0(3) .
O15 Zn3 O17 110.2(3) .
O12 Zn3 O17 103.7(3) .
O4 Zn3 O17 99.5(3) .
O8 Zn4 O16 118.5(3) .
O8 Zn4 O11 118.7(3) .
O16 Zn4 O11 100.3(3) .
O8 Zn4 N3 104.0(4) .
O16 Zn4 N3 112.8(5) .
O11 Zn4 N3 101.7(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.391(13) .
C1 C6 1.401(12) .
C1 O1 1.410(10) .
C2 C3 1.402(13) .
C2 C10 1.516(13) .
C3 C4 1.371(16) .
C3 H3 0.9500 .
C4 C5 1.381(17) .
C4 Br1 1.911(10) .
C5 C6 1.395(14) .
C5 H5 0.9500 .
C6 C7 1.521(14) .
C7 C9 1.47(2) .
C7 C8 1.48(2) .
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 1.480(17) .
C10 C11 1.513(17) .
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 1.388(16) .
C13 O5 1.409(12) .
C13 C14 1.414(14) .
C14 C15 1.398(14) .
C14 C22 1.505(16) .
C15 C16 1.365(15) .
C15 H15 0.9500 .
C16 C17 1.388(15) .
C16 Br2 1.918(11) .
C17 C18 1.412(15) .
C17 H17 0.9500 .
C18 C19 1.507(15) .
C19 C21 1.505(19) .
C19 C20 1.547(16) .
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 C24 1.528(19) .
C22 C23 1.524(18) .
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 .
C25 O9 1.377(15) .
C25 C30 1.38(2) .
C25 C26 1.407(18) .
C26 C27 1.38(2) .
C26 C34 1.52(2) .
C27 C28 1.40(2) .
C27 H27 0.9500 .
C28 C29 1.37(2) .
C28 Br3 1.885(17) .
C29 C30 1.41(2) .
C29 H29 0.9500 .
C30 C31 1.50(2) .
C31 C32 1.46(3) .
C31 C33 1.52(3) .
C31 H31 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 .
C34 C35 1.56(3) .
C34 C36 1.60(3) .
C34 H34 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 .
C37 C42 1.373(17) .
C37 C38 1.395(17) .
C37 O13 1.404(13) .
C38 C39 1.376(18) .
C38 C46 1.53(2) .
C39 C40 1.342(18) .
C39 H39 0.9500 .
C40 C41 1.343(17) .
C40 Br4 1.921(13) .
C41 C42 1.400(16) .
C41 H41 0.9500 .
C42 C43 1.534(19) .
C43 C45 1.54(2) .
C43 C44 1.54(3) .
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 C48 1.45(3) .
C46 C47 1.72(4) .
C46 H46 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 .
C49 O18 1.288(11) .
C49 N1 1.355(13) .
C49 C50 1.380(13) .
C50 C51 1.370(15) .
C50 H50 0.9500 .
C51 C52 1.399(18) .
C51 H51 0.9500 .
C52 C053 1.361(18) .
C52 H52 0.9500 .
C60 C59 1.46(3) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C053 N1 1.354(14) .
C053 H053 0.9500 .
C54 O19 1.269(13) .
C54 N2 1.342(12) .
C54 C55 1.429(16) .
C55 C56 1.34(2) .
C55 H55 0.9500 .
C56 C57 1.42(2) .
C56 H56 0.9500 .
C57 C58 1.346(18) .
C57 H57 0.9500 .
C58 N2 1.367(15) .
C58 H58 0.9500 .
C59 N3 1.10(2) .
N1 H1 0.8800 .
N2 H2 0.8800 .
N3 Zn4 1.997(11) .
O1 P1 1.611(6) .
O2 P1 1.500(7) .
O2 Zn1 1.906(6) .
O3 P1 1.508(6) .
O3 Zn2 1.913(6) .
O4 P1 1.521(6) .
O4 Zn3 1.950(6) .
O5 P2 1.605(7) .
O6 P2 1.517(8) .
O6 Zn1 1.911(7) .
O7 P2 1.515(7) .
O7 Zn2 1.916(7) .
O8 P2 1.510(7) .
O8 Zn4 1.882(7) .
O9 P3 1.602(8) .
O10 P3 1.504(7) .
O10 Zn1 1.927(6) .
O11 P3 1.513(8) .
O11 Zn4 1.951(7) .
O12 P3 1.493(7) 9_666
O12 Zn3 1.915(7) .
O13 P4 1.612(8) .
O14 P4 1.508(7) .
O14 Zn2 1.919(7) .
O15 P4 1.515(8) .
O15 Zn3 1.913(7) .
O16 P4 1.509(9) .
O16 Zn4 1.886(9) .
O17 Zn3 1.996(8) .
O17 H17A 0.84(2) .
O17 H17B 0.84(2) .
O18 Zn1 1.995(7) .
O19 Zn2 1.992(6) .
P3 O12 1.494(7) 9_666
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
C053 H053 O7 0.95 2.66 3.230(14) 119.0 6_544
N1 H1 O19 0.88 2.01 2.873(11) 167.9 6_544
N2 H2 O18 0.88 2.01 2.881(11) 170.0 8_454
O17 H17A O4 0.84(2) 1.90(5) 2.693(9) 157(11) 9_666
O17 H17B O11 0.84(2) 1.90(8) 2.716(11) 163(24) .
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
C6 C1 C2 C3 2.4(14) .
O1 C1 C2 C3 176.3(8) .
C6 C1 C2 C10 -175.0(9) .
O1 C1 C2 C10 -1.1(13) .
C1 C2 C3 C4 -1.2(14) .
C10 C2 C3 C4 176.1(10) .
C2 C3 C4 C5 -0.5(16) .
C2 C3 C4 Br1 178.0(7) .
C3 C4 C5 C6 1.1(16) .
Br1 C4 C5 C6 -177.4(7) .
C2 C1 C6 C5 -1.8(13) .
O1 C1 C6 C5 -175.7(8) .
C2 C1 C6 C7 177.2(9) .
O1 C1 C6 C7 3.2(13) .
C4 C5 C6 C1 0.0(14) .
C4 C5 C6 C7 -178.9(10) .
C1 C6 C7 C9 -101.7(16) .
C5 C6 C7 C9 77.2(17) .
C1 C6 C7 C8 135.8(15) .
C5 C6 C7 C8 -45.3(18) .
C1 C2 C10 C12 101.3(14) .
C3 C2 C10 C12 -75.9(15) .
C1 C2 C10 C11 -134.0(13) .
C3 C2 C10 C11 48.8(15) .
C18 C13 C14 C15 -5.9(15) .
O5 C13 C14 C15 -178.7(9) .
C18 C13 C14 C22 169.7(11) .
O5 C13 C14 C22 -3.1(15) .
C13 C14 C15 C16 2.2(15) .
C22 C14 C15 C16 -173.5(10) .
C14 C15 C16 C17 0.8(16) .
C14 C15 C16 Br2 -177.8(8) .
C15 C16 C17 C18 -0.4(16) .
Br2 C16 C17 C18 178.3(8) .
O5 C13 C18 C17 179.1(9) .
C14 C13 C18 C17 6.4(16) .
O5 C13 C18 C19 0.2(15) .
C14 C13 C18 C19 -172.5(10) .
C16 C17 C18 C13 -3.1(15) .
C16 C17 C18 C19 175.8(10) .
C13 C18 C19 C21 -130.3(12) .
C17 C18 C19 C21 50.8(14) .
C13 C18 C19 C20 104.6(13) .
C17 C18 C19 C20 -74.3(15) .
C15 C14 C22 C24 -35.5(16) .
C13 C14 C22 C24 149.1(12) .
C15 C14 C22 C23 88.7(14) .
C13 C14 C22 C23 -86.7(13) .
O9 C25 C26 C27 -178.8(17) .
C30 C25 C26 C27 -2(3) .
O9 C25 C26 C34 -5(3) .
C30 C25 C26 C34 171.9(18) .
C25 C26 C27 C28 1(3) .
C34 C26 C27 C28 -173(2) .
C26 C27 C28 C29 -1(4) .
C26 C27 C28 Br3 -178.3(18) .
C27 C28 C29 C30 3(4) .
Br3 C28 C29 C30 180.0(17) .
C28 C29 C30 C25 -4(3) .
C28 C29 C30 C31 171(2) .
O9 C25 C30 C29 -179.5(17) .
C26 C25 C30 C29 4(3) .
O9 C25 C30 C31 6(3) .
C26 C25 C30 C31 -171.2(19) .
C29 C30 C31 C32 52(3) .
C25 C30 C31 C32 -133.2(19) .
C29 C30 C31 C33 -74(3) .
C25 C30 C31 C33 100.8(19) .
C27 C26 C34 C35 -52(2) .
C25 C26 C34 C35 134.7(18) .
C27 C26 C34 C36 79(3) .
C25 C26 C34 C36 -95(2) .
C42 C37 C38 C39 0.1(19) .
O13 C37 C38 C39 173.8(11) .
C42 C37 C38 C46 -178.3(15) .
O13 C37 C38 C46 -5(2) .
C37 C38 C39 C40 2(2) .
C46 C38 C39 C40 -179.4(17) .
C38 C39 C40 C41 -2(2) .
C38 C39 C40 Br4 -177.6(11) .
C39 C40 C41 C42 0(2) .
Br4 C40 C41 C42 175.2(10) .
C38 C37 C42 C41 -2.5(18) .
O13 C37 C42 C41 -176.0(10) .
C38 C37 C42 C43 177.6(13) .
O13 C37 C42 C43 4.0(18) .
C40 C41 C42 C37 2.6(19) .
C40 C41 C42 C43 -177.4(13) .
C37 C42 C43 C45 -112.1(16) .
C41 C42 C43 C45 68(2) .
C37 C42 C43 C44 124.2(14) .
C41 C42 C43 C44 -55.8(17) .
C39 C38 C46 C48 4(3) .
C37 C38 C46 C48 -178(2) .
C39 C38 C46 C47 -103(2) .
C37 C38 C46 C47 75.3(18) .
O18 C49 C50 C51 -178.6(10) .
N1 C49 C50 C51 0.7(16) .
C49 C50 C51 C52 1.2(18) .
C50 C51 C52 C053 -2.3(19) .
C51 C52 C053 N1 1.4(19) .
O19 C54 C55 C56 178.2(18) .
N2 C54 C55 C56 1(3) .
C54 C55 C56 C57 0(4) .
C55 C56 C57 C58 -1(4) .
C56 C57 C58 N2 1(3) .
O18 C49 N1 C053 177.8(10) .
C50 C49 N1 C053 -1.5(16) .
C52 C053 N1 C49 0.5(18) .
O19 C54 N2 C58 -178.6(12) .
C55 C54 N2 C58 -1(2) .
C57 C58 N2 C54 0(2) .
C2 C1 O1 P1 90.3(9) .
C6 C1 O1 P1 -95.5(8) .
C18 C13 O5 P2 91.9(10) .
C14 C13 O5 P2 -95.0(10) .
C30 C25 O9 P3 91.1(16) .
C26 C25 O9 P3 -91.8(16) .
C42 C37 O13 P4 -77.2(14) .
C38 C37 O13 P4 109.0(12) .
N1 C49 O18 Zn1 158.1(7) .
C50 C49 O18 Zn1 -22.7(14) .
N2 C54 O19 Zn2 178.8(7) .
C55 C54 O19 Zn2 1.4(19) .
Zn1 O2 P1 O3 45.0(11) .
Zn1 O2 P1 O4 -84.8(10) .
Zn1 O2 P1 O1 163.0(9) .
Zn2 O3 P1 O2 -51.4(8) .
Zn2 O3 P1 O4 78.4(8) .
Zn2 O3 P1 O1 -168.8(7) .
Zn3 O4 P1 O2 127.0(6) .
Zn3 O4 P1 O3 -3.9(8) .
Zn3 O4 P1 O1 -119.0(7) .
C1 O1 P1 O2 -25.2(7) .
C1 O1 P1 O3 97.5(7) .
C1 O1 P1 O4 -143.6(6) .
Zn4 O8 P2 O6 -71.1(9) .
Zn4 O8 P2 O7 58.9(10) .
Zn4 O8 P2 O5 171.7(8) .
Zn1 O6 P2 O8 39.6(7) .
Zn1 O6 P2 O7 -90.7(6) .
Zn1 O6 P2 O5 157.7(5) .
Zn2 O7 P2 O8 -46.5(8) .
Zn2 O7 P2 O6 82.6(7) .
Zn2 O7 P2 O5 -162.9(6) .
C13 O5 P2 O8 60.3(9) .
C13 O5 P2 O6 -60.0(9) .
C13 O5 P2 O7 -179.2(8) .
Zn1 O10 P3 O12 102.7(7) 9_666
Zn1 O10 P3 O11 -27.3(8) .
Zn1 O10 P3 O9 -138.3(6) .
Zn4 O11 P3 O12 177.5(5) 9_666
Zn4 O11 P3 O10 -53.5(7) .
Zn4 O11 P3 O9 62.0(7) .
C25 O9 P3 O12 53.7(11) 9_666
C25 O9 P3 O10 -68.0(10) .
C25 O9 P3 O11 173.7(9) .
Zn4 O16 P4 O14 -1.0(14) .
Zn4 O16 P4 O15 128.3(12) .
Zn4 O16 P4 O13 -117.5(12) .
Zn2 O14 P4 O16 46.2(8) .
Zn2 O14 P4 O15 -81.5(7) .
Zn2 O14 P4 O13 161.4(6) .
Zn3 O15 P4 O16 -23.8(7) .
Zn3 O15 P4 O14 106.1(6) .
Zn3 O15 P4 O13 -136.7(5) .
C37 O13 P4 O16 132.5(10) .
C37 O13 P4 O14 10.7(12) .
C37 O13 P4 O15 -110.8(11) .
P2 O8 Zn4 O16 -58.7(10) .
P2 O8 Zn4 O11 63.3(9) .
P2 O8 Zn4 N3 175.2(9) .
P4 O16 Zn4 O8 7.9(14) .
P4 O16 Zn4 O11 -123.0(12) .
P4 O16 Zn4 N3 129.6(12) .
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 0.000 0.250 0.125 231 35 ' '
2 0.000 0.250 0.625 517 80 ' '
3 0.000 0.750 0.875 231 35 ' '
4 0.000 0.750 0.375 517 80 ' '
5 0.019 0.480 0.399 16 2 ' '
6 0.019 0.980 0.601 16 2 ' '
7 0.230 0.231 0.851 16 2 ' '
8 0.230 0.731 0.149 16 2 ' '
9 0.270 0.269 0.649 16 2 ' '
10 0.270 0.769 0.351 16 2 ' '
11 0.500 0.250 0.875 517 80 ' '
12 0.500 0.750 0.125 517 80 ' '
13 0.500 0.250 0.375 231 35 ' '
14 0.500 0.750 0.625 231 35 ' '
15 0.481 0.020 0.101 16 2 ' '
16 0.481 0.520 0.899 16 2 ' '
17 0.519 0.480 0.101 16 2 ' '
18 0.519 0.980 0.899 16 2 ' '
19 0.730 0.231 0.649 16 2 ' '
20 0.730 0.731 0.351 16 2 ' '
21 0.770 0.269 0.851 16 2 ' '
22 0.770 0.769 0.149 16 2 ' '
23 0.981 0.020 0.399 16 2 ' '
24 0.981 0.520 0.601 16 2 ' '
