#------------------------------------------------------------------------------
#$Date: 2017-11-17 10:41:53 +0200 (Fri, 17 Nov 2017) $
#$Revision: 203264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548081.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_1548081
loop_
_publ_author_name
'Sebastian D. Pike'
'Edward R. White'
'Milo S. P. Shaffer'
'Charlotte K. Williams'
_publ_section_title
;
 Simple phosphinate ligands access zinc clusters identified in the
 synthesis of zinc oxide nanoparticles
;
_journal_name_full               'Nature Communications'
_journal_page_first              13008
_journal_paper_doi               10.1038/ncomms13008
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_compound_source        'RCS1 312 Imperial College London'
_chemical_formula_moiety         'C98 H100 O25 P6 Zn4'
_chemical_formula_sum            'C98 H100 O25 P6 Zn4'
_chemical_formula_weight         2125.23
_chemical_melting_point          .
_chemical_name_systematic        Zn4O(DMeOPPA)6
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-06-17
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 94.8530(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8366(4)
_cell_length_b                   19.6190(3)
_cell_length_c                   18.5191(3)
_cell_measurement_reflns_used    11610
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     9715.5(3)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32119
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.351
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         16957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0014294
_refine_ls_shift/su_mean         0.0000555
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +17.73P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0981
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0980
_reflns_limit_h_max              31
_reflns_limit_h_min              -31
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                12950
_reflns_number_total             17025
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.63
_oxford_diffrn_Wilson_scale      0.69
_oxford_refine_ls_r_factor_ref   0.0599
_oxford_refine_ls_scale          1.260(2)
_oxford_reflns_number_all        16959
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title
'xcalibur in W:\Seb Pike\SC X-ra At 16:55 on '
_cod_data_source_file            ncomms13008-s4.cif
_cod_data_source_block           2B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        9715.49(16)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               1548081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C92 C 0.0186(3) 0.3880(4) 0.1215(3) 0.0979 1.0000 Uani . . . . . .
C93 C -0.0270(3) 0.4003(4) 0.0809(3) 0.0958 1.0000 Uani . . . . . .
C94 C -0.0450(2) 0.4653(3) 0.0689(3) 0.0742 1.0000 Uani . . . . . .
C95 C -0.0174(2) 0.5195(3) 0.1010(3) 0.0754 1.0000 Uani . . . . . .
C96 C 0.0263(2) 0.5066(4) 0.1406(3) 0.0741 1.0000 Uani . . . . . .
C97 C 0.0449(3) 0.4421(4) 0.1500(3) 0.0884 1.0000 Uani . . . . . .
C98 C -0.0369(3) 0.5901(3) 0.0886(4) 0.1119 1.0000 Uani . . . . . .
C85 C 0.5343(2) 0.6033(4) 1.0343(3) 0.0954 1.0000 Uani . . . . . .
C86 C 0.54202(18) 0.5923(3) 1.1146(3) 0.0688 1.0000 Uani . . . . . .
C87 C 0.5435(2) 0.6478(4) 1.1618(5) 0.0931 1.0000 Uani . . . . . .
C88 C 0.5547(3) 0.6370(5) 1.2362(5) 0.1164 1.0000 Uani . . . . . .
C89 C 0.5629(3) 0.5709(6) 1.2617(5) 0.1370 1.0000 Uani . . . . . .
C90 C 0.5589(3) 0.5179(4) 1.2156(4) 0.1028 1.0000 Uani . . . . . .
C91 C 0.5487(2) 0.5278(3) 1.1435(4) 0.0739 1.0000 Uani . . . . . .
C101 C 0.71905(12) 0.51204(17) 0.91954(17) 0.0235 1.0000 Uani . . . . . .
C100 C 0.69172(13) 0.57066(19) 0.90056(18) 0.0312 1.0000 Uani . . . . . .
C105 C 0.67144(14) 0.6101(2) 0.95178(19) 0.0348 1.0000 Uani . . . . . .
C102 C 0.67806(13) 0.59175(19) 1.02447(19) 0.0295 1.0000 Uani . . . . . .
C104 C 0.70380(15) 0.5329(2) 1.04428(19) 0.0354 1.0000 Uani . . . . . .
C103 C 0.72444(14) 0.49361(19) 0.99194(18) 0.0324 1.0000 Uani . . . . . .
C99 C 0.66875(16) 0.6220(2) 1.1475(2) 0.0480 1.0000 Uani . . . . . .
C8 C 0.79046(12) 0.40616(17) 0.89051(16) 0.0224 1.0000 Uani . . . . . .
C9 C 0.77580(13) 0.34584(17) 0.92173(17) 0.0247 1.0000 Uani . . . . . .
C10 C 0.81014(13) 0.30104(18) 0.95500(18) 0.0280 1.0000 Uani . . . . . .
C11 C 0.86049(13) 0.31524(18) 0.95515(19) 0.0291 1.0000 Uani . . . . . .
C12 C 0.87608(13) 0.3746(2) 0.9231(2) 0.0362 1.0000 Uani . . . . . .
C13 C 0.84153(13) 0.41972(18) 0.89149(19) 0.0308 1.0000 Uani . . . . . .
C14 C 0.88398(15) 0.2168(2) 1.0259(2) 0.0415 1.0000 Uani . . . . . .
C15 C 0.73021(13) 0.69915(17) 0.70327(17) 0.0252 1.0000 Uani . . . . . .
C16 C 0.75822(14) 0.75013(17) 0.74067(19) 0.0308 1.0000 Uani . . . . . .
C17 C 0.73897(14) 0.78687(19) 0.79605(19) 0.0329 1.0000 Uani . . . . . .
C18 C 0.69141(15) 0.77303(18) 0.81493(19) 0.0338 1.0000 Uani . . . . . .
C19 C 0.66280(15) 0.72265(19) 0.7787(2) 0.0368 1.0000 Uani . . . . . .
C20 C 0.68201(14) 0.68646(18) 0.72334(19) 0.0316 1.0000 Uani . . . . . .
C21 C 0.69410(19) 0.8632(2) 0.9017(2) 0.0562 1.0000 Uani . . . . . .
C22 C 0.78342(13) 0.69747(17) 0.57131(17) 0.0247 1.0000 Uani . . . . . .
C23 C 0.76027(14) 0.75526(18) 0.54118(19) 0.0315 1.0000 Uani . . . . . .
C24 C 0.78022(15) 0.79090(19) 0.48574(19) 0.0349 1.0000 Uani . . . . . .
C25 C 0.82335(14) 0.76808(19) 0.45875(19) 0.0336 1.0000 Uani . . . . . .
C26 C 0.84691(15) 0.7102(2) 0.4881(2) 0.0406 1.0000 Uani . . . . . .
C27 C 0.82720(14) 0.67572(19) 0.5437(2) 0.0360 1.0000 Uani . . . . . .
C28 C 0.82311(17) 0.8592(2) 0.3728(2) 0.0474 1.0000 Uani . . . . . .
C29 C 0.93691(12) 0.38424(17) 0.69975(18) 0.0253 1.0000 Uani . . . . . .
C30 C 0.98540(14) 0.3876(2) 0.6814(2) 0.0379 1.0000 Uani . . . . . .
C31 C 1.02113(14) 0.3403(2) 0.7075(2) 0.0428 1.0000 Uani . . . . . .
C32 C 1.00823(14) 0.2891(2) 0.7517(2) 0.0382 1.0000 Uani . . . . . .
C33 C 0.95922(15) 0.2846(2) 0.7703(3) 0.0528 1.0000 Uani . . . . . .
C34 C 0.92402(15) 0.3315(2) 0.7444(2) 0.0460 1.0000 Uani . . . . . .
C35 C 1.09082(16) 0.2421(2) 0.7637(3) 0.0616 1.0000 Uani . . . . . .
C36 C 0.91657(12) 0.50380(17) 0.60901(18) 0.0254 1.0000 Uani . . . . . .
C37 C 0.93595(14) 0.56324(19) 0.6407(2) 0.0341 1.0000 Uani . . . . . .
C38 C 0.95566(14) 0.6142(2) 0.6006(2) 0.0387 1.0000 Uani . . . . . .
C39 C 0.95539(14) 0.6064(2) 0.5265(2) 0.0382 1.0000 Uani . . . . . .
C40 C 0.93678(17) 0.5473(2) 0.4939(2) 0.0471 1.0000 Uani . . . . . .
C41 C 0.91742(16) 0.4968(2) 0.5343(2) 0.0396 1.0000 Uani . . . . . .
C42 C 0.9882(2) 0.7180(3) 0.5125(3) 0.0764 1.0000 Uani . . . . . .
C43 C 0.77390(13) 0.49083(18) 0.36358(17) 0.0276 1.0000 Uani . . . . . .
C44 C 0.81131(15) 0.5375(2) 0.3822(2) 0.0469 1.0000 Uani . . . . . .
C45 C 0.83444(16) 0.5728(3) 0.3306(2) 0.0516 1.0000 Uani . . . . . .
C46 C 0.82023(14) 0.5625(2) 0.2579(2) 0.0396 1.0000 Uani . . . . . .
C47 C 0.78378(16) 0.5160(2) 0.2379(2) 0.0409 1.0000 Uani . . . . . .
C48 C 0.76034(15) 0.48074(19) 0.29077(18) 0.0359 1.0000 Uani . . . . . .
C49 C 0.8293(2) 0.5949(3) 0.1357(2) 0.0763 1.0000 Uani . . . . . .
C50 C 0.69557(13) 0.39485(18) 0.39602(17) 0.0278 1.0000 Uani . . . . . .
C51 C 0.70724(15) 0.33182(19) 0.36841(19) 0.0344 1.0000 Uani . . . . . .
C52 C 0.67107(16) 0.2882(2) 0.3382(2) 0.0389 1.0000 Uani . . . . . .
C53 C 0.62188(16) 0.3072(2) 0.3365(2) 0.0496 1.0000 Uani . . . . . .
C54 C 0.60944(17) 0.3697(3) 0.3641(3) 0.0687 1.0000 Uani . . . . . .
C55 C 0.64616(15) 0.4133(2) 0.3938(2) 0.0506 1.0000 Uani . . . . . .
C56 C 0.5939(2) 0.2089(3) 0.2682(3) 0.0791 1.0000 Uani . . . . . .
C57 C 0.55377(13) 0.40816(18) 0.57950(18) 0.0272 1.0000 Uani . . . . . .
C58 C 0.56598(15) 0.3511(2) 0.5409(3) 0.0535 1.0000 Uani . . . . . .
C59 C 0.52998(16) 0.3115(2) 0.5043(3) 0.0536 1.0000 Uani . . . . . .
C60 C 0.48047(14) 0.3266(2) 0.5068(2) 0.0349 1.0000 Uani . . . . . .
C61 C 0.46725(15) 0.3817(3) 0.5452(3) 0.0642 1.0000 Uani . . . . . .
C62 C 0.50394(15) 0.4225(3) 0.5811(3) 0.0566 1.0000 Uani . . . . . .
C63 C 0.39508(16) 0.2957(3) 0.4720(3) 0.0730 1.0000 Uani . . . . . .
C64 C 0.57769(13) 0.5200(2) 0.6810(2) 0.0342 1.0000 Uani . . . . . .
C65 C 0.58513(17) 0.5182(2) 0.7549(2) 0.0492 1.0000 Uani . . . . . .
C66 C 0.5672(2) 0.5706(3) 0.7968(3) 0.0663 1.0000 Uani . . . . . .
C67 C 0.54210(18) 0.6244(3) 0.7618(4) 0.0695 1.0000 Uani . . . . . .
C68 C 0.5351(2) 0.6271(3) 0.6884(3) 0.0781 1.0000 Uani . . . . . .
C69 C 0.55232(18) 0.5757(2) 0.6495(3) 0.0619 1.0000 Uani . . . . . .
C71 C 0.69775(13) 0.20551(17) 0.60844(18) 0.0277 1.0000 Uani . . . . . .
C72 C 0.67606(15) 0.15330(19) 0.6457(2) 0.0366 1.0000 Uani . . . . . .
C73 C 0.64126(16) 0.1106(2) 0.6108(2) 0.0459 1.0000 Uani . . . . . .
C74 C 0.62723(15) 0.1195(2) 0.5372(2) 0.0447 1.0000 Uani . . . . . .
C75 C 0.64692(15) 0.1721(2) 0.5003(2) 0.0442 1.0000 Uani . . . . . .
C76 C 0.68204(15) 0.2148(2) 0.5357(2) 0.0373 1.0000 Uani . . . . . .
C77 C 0.5868(2) 0.0729(4) 0.4294(3) 0.0891 1.0000 Uani . . . . . .
C78 C 0.79238(13) 0.21015(18) 0.69676(19) 0.0288 1.0000 Uani . . . . . .
C79 C 0.80763(14) 0.2219(2) 0.7693(2) 0.0359 1.0000 Uani . . . . . .
C80 C 0.84606(15) 0.1843(2) 0.8043(2) 0.0434 1.0000 Uani . . . . . .
C81 C 0.87050(14) 0.1356(2) 0.7674(2) 0.0391 1.0000 Uani . . . . . .
C82 C 0.85679(14) 0.1237(2) 0.6948(2) 0.0380 1.0000 Uani . . . . . .
C83 C 0.81785(14) 0.16051(19) 0.6605(2) 0.0347 1.0000 Uani . . . . . .
C84 C 0.93509(18) 0.0521(3) 0.7724(3) 0.0669 1.0000 Uani . . . . . .
P1 P 0.74552(3) 0.46451(4) 0.84914(4) 0.0213 1.0000 Uani . . . . . .
P2 P 0.75546(3) 0.64594(4) 0.63697(5) 0.0229 1.0000 Uani . . . . . .
P3 P 0.88867(3) 0.44012(5) 0.66144(5) 0.0239 1.0000 Uani . . . . . .
P4 P 0.74388(3) 0.44987(5) 0.43507(4) 0.0251 1.0000 Uani . . . . . .
P5 P 0.60328(3) 0.45645(5) 0.62576(5) 0.0265 1.0000 Uani . . . . . .
P6 P 0.74418(4) 0.26116(4) 0.65106(5) 0.0264 1.0000 Uani . . . . . .
O1 O 0.74623(8) 0.45392(10) 0.64368(11) 0.0192 1.0000 Uani . . . . . .
O2 O 0.86263(8) 0.47403(12) 0.72128(12) 0.0261 1.0000 Uani . . . . . .
O3 O 0.85504(9) 0.39726(12) 0.61084(13) 0.0337 1.0000 Uani . . . . . .
O4 O 0.79735(8) 0.60190(11) 0.67186(12) 0.0260 1.0000 Uani . . . . . .
O5 O 0.71140(8) 0.60748(11) 0.60093(12) 0.0263 1.0000 Uani . . . . . .
O6 O 0.78279(9) 0.40787(13) 0.47898(12) 0.0328 1.0000 Uani . . . . . .
O7 O 0.72025(9) 0.50524(12) 0.47739(11) 0.0306 1.0000 Uani . . . . . .
O8 O 0.76483(10) 0.30010(11) 0.58978(13) 0.0331 1.0000 Uani . . . . . .
O9 O 0.72262(9) 0.30451(11) 0.70850(12) 0.0299 1.0000 Uani . . . . . .
O10 O 0.70393(8) 0.42481(12) 0.80769(11) 0.0246 1.0000 Uani . . . . . .
O11 O 0.77183(8) 0.51513(11) 0.80409(11) 0.0245 1.0000 Uani . . . . . .
O12 O 0.63205(9) 0.49177(13) 0.56978(13) 0.0336 1.0000 Uani . . . . . .
O13 O 0.63383(9) 0.40699(12) 0.67385(12) 0.0314 1.0000 Uani . . . . . .
O14 O 0.90819(11) 0.10202(17) 0.80708(17) 0.0579 1.0000 Uani . . . . . .
O15 O 1.04003(11) 0.24002(15) 0.78070(18) 0.0584 1.0000 Uani . . . . . .
O16 O 0.89790(9) 0.27460(14) 0.98507(15) 0.0433 1.0000 Uani . . . . . .
O17 O 0.65834(10) 0.63550(13) 1.07187(13) 0.0390 1.0000 Uani . . . . . .
O18 O 0.66886(12) 0.80529(14) 0.86869(14) 0.0502 1.0000 Uani . . . . . .
O19 O 0.52418(18) 0.6832(2) 0.7945(3) 0.1071 1.0000 Uani . . . . . .
O20 O 0.44756(10) 0.28375(15) 0.46898(15) 0.0479 1.0000 Uani . . . . . .
O21 O 0.58267(13) 0.2680(2) 0.3097(2) 0.0845 1.0000 Uani . . . . . .
O22 O 0.84512(11) 0.60092(17) 0.21086(16) 0.0590 1.0000 Uani . . . . . .
O23 O 0.59415(12) 0.07287(18) 0.50657(18) 0.0670 1.0000 Uani . . . . . .
O24 O 0.84576(11) 0.79803(14) 0.40327(15) 0.0476 1.0000 Uani . . . . . .
O25 O 0.97222(11) 0.65438(16) 0.48118(16) 0.0546 1.0000 Uani . . . . . .
Zn1 Zn 0.794193(13) 0.509478(18) 0.707503(18) 0.0185 1.0000 Uani . . . . . .
Zn2 Zn 0.702956(13) 0.512306(18) 0.576565(18) 0.0188 1.0000 Uani . . . . . .
Zn3 Zn 0.703925(14) 0.399864(19) 0.705701(19) 0.0199 1.0000 Uani . . . . . .
Zn4 Zn 0.784657(14) 0.393913(18) 0.582772(19) 0.0198 1.0000 Uani . . . . . .
C70 C 0.5216(3) 0.6747(5) 0.8618(4) 0.1326 1.0000 Uani . . . . . .
H921 H 0.0306 0.3432 0.1292 0.1186 1.0000 Uiso R . . . . .
H931 H -0.0463 0.3629 0.0621 0.1136 1.0000 Uiso R . . . . .
H941 H -0.0749 0.4746 0.0401 0.0914 1.0000 Uiso R . . . . .
H961 H 0.0450 0.5434 0.1620 0.0908 1.0000 Uiso R . . . . .
H971 H 0.0765 0.4351 0.1762 0.1086 1.0000 Uiso R . . . . .
H982 H -0.0095 0.6209 0.0827 0.1671 1.0000 Uiso R . . . . .
H981 H -0.0546 0.6043 0.1291 0.1671 1.0000 Uiso R . . . . .
H983 H -0.0600 0.5900 0.0446 0.1672 1.0000 Uiso R . . . . .
H852 H 0.5185 0.5640 1.0109 0.1373 1.0000 Uiso R . . . . .
H851 H 0.5663 0.6104 1.0141 0.1373 1.0000 Uiso R . . . . .
H853 H 0.5135 0.6433 1.0243 0.1375 1.0000 Uiso R . . . . .
H871 H 0.5370 0.6925 1.1442 0.1115 1.0000 Uiso R . . . . .
H881 H 0.5563 0.6738 1.2686 0.1376 1.0000 Uiso R . . . . .
H891 H 0.5725 0.5633 1.3108 0.1545 1.0000 Uiso R . . . . .
H901 H 0.5630 0.4729 1.2339 0.1223 1.0000 Uiso R . . . . .
H911 H 0.5461 0.4899 1.1123 0.0937 1.0000 Uiso R . . . . .
H1001 H 0.6873 0.5835 0.8513 0.0391 1.0000 Uiso R . . . . .
H1051 H 0.6533 0.6501 0.9380 0.0429 1.0000 Uiso R . . . . .
H1041 H 0.7070 0.5195 1.0931 0.0426 1.0000 Uiso R . . . . .
H1031 H 0.7420 0.4531 1.0057 0.0404 1.0000 Uiso R . . . . .
H992 H 0.6555 0.6582 1.1744 0.0751 1.0000 Uiso R . . . . .
H991 H 0.7044 0.6194 1.1592 0.0748 1.0000 Uiso R . . . . .
H993 H 0.6540 0.5790 1.1601 0.0750 1.0000 Uiso R . . . . .
H91 H 0.7411 0.3359 0.9204 0.0304 1.0000 Uiso R . . . . .
H101 H 0.7990 0.2617 0.9766 0.0350 1.0000 Uiso R . . . . .
H121 H 0.9106 0.3837 0.9232 0.0435 1.0000 Uiso R . . . . .
H131 H 0.8520 0.4602 0.8697 0.0387 1.0000 Uiso R . . . . .
H141 H 0.9136 0.1929 1.0448 0.0638 1.0000 Uiso R . . . . .
H143 H 0.8655 0.2317 1.0655 0.0639 1.0000 Uiso R . . . . .
H142 H 0.8637 0.1865 0.9943 0.0639 1.0000 Uiso R . . . . .
H161 H 0.7911 0.7597 0.7279 0.0386 1.0000 Uiso R . . . . .
H171 H 0.7578 0.8213 0.8200 0.0403 1.0000 Uiso R . . . . .
H191 H 0.6297 0.7126 0.7927 0.0436 1.0000 Uiso R . . . . .
H201 H 0.6627 0.6520 0.6992 0.0384 1.0000 Uiso R . . . . .
H213 H 0.6731 0.8837 0.9348 0.0851 1.0000 Uiso R . . . . .
H212 H 0.7253 0.8489 0.9266 0.0846 1.0000 Uiso R . . . . .
H211 H 0.7004 0.8952 0.8639 0.0848 1.0000 Uiso R . . . . .
H231 H 0.7305 0.7701 0.5594 0.0383 1.0000 Uiso R . . . . .
H241 H 0.7644 0.8309 0.4673 0.0425 1.0000 Uiso R . . . . .
H261 H 0.8769 0.6950 0.4700 0.0503 1.0000 Uiso R . . . . .
H271 H 0.8432 0.6362 0.5631 0.0434 1.0000 Uiso R . . . . .
H282 H 0.8418 0.8721 0.3328 0.0729 1.0000 Uiso R . . . . .
H281 H 0.8247 0.8947 0.4090 0.0730 1.0000 Uiso R . . . . .
H283 H 0.7890 0.8506 0.3554 0.0731 1.0000 Uiso R . . . . .
H301 H 0.9936 0.4233 0.6508 0.0467 1.0000 Uiso R . . . . .
H311 H 1.0541 0.3436 0.6952 0.0534 1.0000 Uiso R . . . . .
H331 H 0.9504 0.2487 0.8012 0.0633 1.0000 Uiso R . . . . .
H341 H 0.8904 0.3283 0.7570 0.0552 1.0000 Uiso R . . . . .
H351 H 1.1085 0.2040 0.7859 0.0941 1.0000 Uiso R . . . . .
H352 H 1.1064 0.2835 0.7820 0.0938 1.0000 Uiso R . . . . .
H353 H 1.0925 0.2395 0.7116 0.0938 1.0000 Uiso R . . . . .
H371 H 0.9363 0.5688 0.6906 0.0427 1.0000 Uiso R . . . . .
H381 H 0.9686 0.6531 0.6238 0.0484 1.0000 Uiso R . . . . .
H401 H 0.9368 0.5426 0.4429 0.0555 1.0000 Uiso R . . . . .
H411 H 0.9043 0.4566 0.5111 0.0479 1.0000 Uiso R . . . . .
H421 H 0.9964 0.7478 0.4742 0.1139 1.0000 Uiso R . . . . .
H423 H 1.0171 0.7110 0.5460 0.1139 1.0000 Uiso R . . . . .
H422 H 0.9615 0.7375 0.5370 0.1138 1.0000 Uiso R . . . . .
H441 H 0.8214 0.5454 0.4313 0.0569 1.0000 Uiso R . . . . .
H451 H 0.8604 0.6042 0.3443 0.0624 1.0000 Uiso R . . . . .
H471 H 0.7749 0.5077 0.1888 0.0496 1.0000 Uiso R . . . . .
H481 H 0.7349 0.4495 0.2770 0.0442 1.0000 Uiso R . . . . .
H493 H 0.8480 0.6270 0.1096 0.1150 1.0000 Uiso R . . . . .
H492 H 0.8357 0.5493 0.1200 0.1151 1.0000 Uiso R . . . . .
H491 H 0.7941 0.6052 0.1293 0.1150 1.0000 Uiso R . . . . .
H511 H 0.7411 0.3189 0.3705 0.0414 1.0000 Uiso R . . . . .
H521 H 0.6801 0.2462 0.3189 0.0481 1.0000 Uiso R . . . . .
H541 H 0.5758 0.3827 0.3622 0.0832 1.0000 Uiso R . . . . .
H551 H 0.6373 0.4556 0.4129 0.0608 1.0000 Uiso R . . . . .
H562 H 0.5631 0.1891 0.2487 0.1190 1.0000 Uiso R . . . . .
H561 H 0.6124 0.1758 0.2991 0.1191 1.0000 Uiso R . . . . .
H563 H 0.6131 0.2226 0.2287 0.1189 1.0000 Uiso R . . . . .
H581 H 0.5998 0.3389 0.5406 0.0645 1.0000 Uiso R . . . . .
H591 H 0.5393 0.2728 0.4775 0.0651 1.0000 Uiso R . . . . .
H611 H 0.4337 0.3924 0.5472 0.0762 1.0000 Uiso R . . . . .
H621 H 0.4947 0.4608 0.6075 0.0670 1.0000 Uiso R . . . . .
H631 H 0.3767 0.2635 0.4407 0.1100 1.0000 Uiso R . . . . .
H633 H 0.3871 0.2902 0.5208 0.1099 1.0000 Uiso R . . . . .
H632 H 0.3878 0.3420 0.4558 0.1099 1.0000 Uiso R . . . . .
H651 H 0.6017 0.4801 0.7776 0.0603 1.0000 Uiso R . . . . .
H661 H 0.5719 0.5683 0.8472 0.0800 1.0000 Uiso R . . . . .
H681 H 0.5183 0.6648 0.6659 0.0925 1.0000 Uiso R . . . . .
H691 H 0.5464 0.5772 0.5985 0.0767 1.0000 Uiso R . . . . .
H721 H 0.6853 0.1475 0.6954 0.0452 1.0000 Uiso R . . . . .
H731 H 0.6268 0.0747 0.6358 0.0563 1.0000 Uiso R . . . . .
H751 H 0.6367 0.1791 0.4510 0.0537 1.0000 Uiso R . . . . .
H761 H 0.6963 0.2504 0.5102 0.0462 1.0000 Uiso R . . . . .
H772 H 0.5652 0.0347 0.4140 0.1320 1.0000 Uiso R . . . . .
H771 H 0.6188 0.0687 0.4083 0.1320 1.0000 Uiso R . . . . .
H773 H 0.5706 0.1159 0.4131 0.1322 1.0000 Uiso R . . . . .
H791 H 0.7913 0.2559 0.7943 0.0455 1.0000 Uiso R . . . . .
H801 H 0.8564 0.1922 0.8533 0.0535 1.0000 Uiso R . . . . .
H821 H 0.8739 0.0910 0.6693 0.0466 1.0000 Uiso R . . . . .
H831 H 0.8078 0.1517 0.6115 0.0420 1.0000 Uiso R . . . . .
H841 H 0.9600 0.0334 0.8086 0.1000 1.0000 Uiso R . . . . .
H843 H 0.9519 0.0722 0.7318 0.1001 1.0000 Uiso R . . . . .
H842 H 0.9124 0.0159 0.7547 0.1003 1.0000 Uiso R . . . . .
H701 H 0.4933 0.7029 0.8708 0.2002 1.0000 Uiso R . . . . .
H702 H 0.5514 0.6903 0.8886 0.2000 1.0000 Uiso R . . . . .
H703 H 0.5156 0.6277 0.8734 0.2000 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C93 . C92 . C97 . 118.4(7) yes
C93 . C92 . H921 . 120.8 no
C97 . C92 . H921 . 120.8 no
C92 . C93 . C94 . 121.6(6) yes
C92 . C93 . H931 . 119.3 no
C94 . C93 . H931 . 119.0 no
C93 . C94 . C95 . 118.1(6) yes
C93 . C94 . H941 . 122.8 no
C95 . C94 . H941 . 119.1 no
C94 . C95 . C96 . 119.4(6) yes
C94 . C95 . C98 . 118.3(6) yes
C96 . C95 . C98 . 122.3(7) yes
C95 . C96 . C97 . 122.2(6) yes
C95 . C96 . H961 . 119.2 no
C97 . C96 . H961 . 118.6 no
C96 . C97 . C92 . 120.2(7) yes
C96 . C97 . H971 . 119.9 no
C92 . C97 . H971 . 119.9 no
C95 . C98 . H982 . 109.8 no
C95 . C98 . H981 . 109.8 no
H982 . C98 . H981 . 109.7 no
C95 . C98 . H983 . 108.3 no
H982 . C98 . H983 . 110.1 no
H981 . C98 . H983 . 109.1 no
C86 . C85 . H852 . 110.4 no
C86 . C85 . H851 . 110.4 no
H852 . C85 . H851 . 108.0 no
C86 . C85 . H853 . 109.5 no
H852 . C85 . H853 . 109.6 no
H851 . C85 . H853 . 108.8 no
C85 . C86 . C87 . 120.2(6) yes
C85 . C86 . C91 . 121.3(6) yes
C87 . C86 . C91 . 118.4(6) yes
C86 . C87 . C88 . 119.4(7) yes
C86 . C87 . H871 . 120.8 no
C88 . C87 . H871 . 119.8 no
C87 . C88 . C89 . 119.3(8) yes
C87 . C88 . H881 . 120.6 no
C89 . C88 . H881 . 120.1 no
C88 . C89 . C90 . 120.2(9) yes
C88 . C89 . H891 . 120.1 no
C90 . C89 . H891 . 119.6 no
C89 . C90 . C91 . 121.0(8) yes
C89 . C90 . H901 . 119.5 no
C91 . C90 . H901 . 119.5 no
C86 . C91 . C90 . 121.5(7) yes
C86 . C91 . H911 . 119.0 no
C90 . C91 . H911 . 119.5 no
C100 . C101 . C103 . 118.0(3) yes
C100 . C101 . P1 . 118.5(2) yes
C103 . C101 . P1 . 123.5(3) yes
C101 . C100 . C105 . 121.5(3) yes
C101 . C100 . H1001 . 119.0 no
C105 . C100 . H1001 . 119.5 no
C100 . C105 . C102 . 119.8(3) yes
C100 . C105 . H1051 . 120.4 no
C102 . C105 . H1051 . 119.8 no
C105 . C102 . C104 . 119.7(3) yes
C105 . C102 . O17 . 115.7(3) yes
C104 . C102 . O17 . 124.6(3) yes
C102 . C104 . C103 . 120.0(3) yes
C102 . C104 . H1041 . 119.6 no
C103 . C104 . H1041 . 120.4 no
C104 . C103 . C101 . 121.0(3) yes
C104 . C103 . H1031 . 119.7 no
C101 . C103 . H1031 . 119.3 no
O17 . C99 . H992 . 108.8 no
O17 . C99 . H991 . 109.8 no
H992 . C99 . H991 . 109.2 no
O17 . C99 . H993 . 110.3 no
H992 . C99 . H993 . 110.1 no
H991 . C99 . H993 . 108.6 no
C9 . C8 . C13 . 118.0(3) yes
C9 . C8 . P1 . 121.3(3) yes
C13 . C8 . P1 . 120.7(3) yes
C8 . C9 . C10 . 121.8(3) yes
C8 . C9 . H91 . 118.4 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 119.3(3) yes
C9 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 121.1 no
C10 . C11 . C12 . 120.0(3) yes
C10 . C11 . O16 . 124.8(3) yes
C12 . C11 . O16 . 115.2(3) yes
C11 . C12 . C13 . 120.3(3) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 120.3 no
C8 . C13 . C12 . 120.6(3) yes
C8 . C13 . H131 . 118.9 no
C12 . C13 . H131 . 120.6 no
O16 . C14 . H141 . 109.5 no
O16 . C14 . H143 . 109.7 no
H141 . C14 . H143 . 109.4 no
O16 . C14 . H142 . 109.1 no
H141 . C14 . H142 . 109.0 no
H143 . C14 . H142 . 110.2 no
C16 . C15 . C20 . 117.8(3) yes
C16 . C15 . P2 . 122.6(3) yes
C20 . C15 . P2 . 119.4(3) yes
C15 . C16 . C17 . 121.3(3) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 119.4 no
C16 . C17 . C18 . 119.7(3) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 119.9 no
C17 . C18 . C19 . 120.2(3) yes
C17 . C18 . O18 . 124.8(3) yes
C19 . C18 . O18 . 114.9(3) yes
C18 . C19 . C20 . 119.9(3) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 120.2 no
C15 . C20 . C19 . 121.1(3) yes
C15 . C20 . H201 . 119.1 no
C19 . C20 . H201 . 119.8 no
O18 . C21 . H213 . 109.0 no
O18 . C21 . H212 . 109.5 no
H213 . C21 . H212 . 110.5 no
O18 . C21 . H211 . 108.1 no
H213 . C21 . H211 . 109.9 no
H212 . C21 . H211 . 109.9 no
C23 . C22 . C27 . 117.9(3) yes
C23 . C22 . P2 . 122.3(3) yes
C27 . C22 . P2 . 119.5(3) yes
C22 . C23 . C24 . 121.5(3) yes
C22 . C23 . H231 . 118.4 no
C24 . C23 . H231 . 120.2 no
C23 . C24 . C25 . 119.7(3) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 120.5 no
C24 . C25 . C26 . 119.6(3) yes
C24 . C25 . O24 . 124.8(3) yes
C26 . C25 . O24 . 115.6(3) yes
C25 . C26 . C27 . 120.3(3) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 120.3 no
C22 . C27 . C26 . 121.1(3) yes
C22 . C27 . H271 . 119.0 no
C26 . C27 . H271 . 119.9 no
O24 . C28 . H282 . 106.9 no
O24 . C28 . H281 . 109.8 no
H282 . C28 . H281 . 110.4 no
O24 . C28 . H283 . 110.2 no
H282 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 110.1 no
C30 . C29 . C34 . 118.2(3) yes
C30 . C29 . P3 . 122.6(3) yes
C34 . C29 . P3 . 118.9(3) yes
C29 . C30 . C31 . 121.4(3) yes
C29 . C30 . H301 . 117.4 no
C31 . C30 . H301 . 121.1 no
C30 . C31 . C32 . 119.9(3) yes
C30 . C31 . H311 . 120.5 no
C32 . C31 . H311 . 119.5 no
C31 . C32 . C33 . 119.4(4) yes
C31 . C32 . O15 . 125.1(3) yes
C33 . C32 . O15 . 115.5(3) yes
C32 . C33 . C34 . 120.4(4) yes
C32 . C33 . H331 . 119.0 no
C34 . C33 . H331 . 120.5 no
C29 . C34 . C33 . 120.6(4) yes
C29 . C34 . H341 . 119.0 no
C33 . C34 . H341 . 120.4 no
O15 . C35 . H351 . 109.5 no
O15 . C35 . H352 . 110.0 no
H351 . C35 . H352 . 108.8 no
O15 . C35 . H353 . 110.0 no
H351 . C35 . H353 . 108.8 no
H352 . C35 . H353 . 109.8 no
C37 . C36 . C41 . 117.7(3) yes
C37 . C36 . P3 . 121.2(3) yes
C41 . C36 . P3 . 121.0(3) yes
C36 . C37 . C38 . 122.0(3) yes
C36 . C37 . H371 . 119.4 no
C38 . C37 . H371 . 118.6 no
C37 . C38 . C39 . 119.1(4) yes
C37 . C38 . H381 . 119.5 no
C39 . C38 . H381 . 121.4 no
C38 . C39 . C40 . 119.9(4) yes
C38 . C39 . O25 . 124.2(4) yes
C40 . C39 . O25 . 115.9(4) yes
C39 . C40 . C41 . 120.5(4) yes
C39 . C40 . H401 . 119.1 no
C41 . C40 . H401 . 120.4 no
C36 . C41 . C40 . 120.8(4) yes
C36 . C41 . H411 . 119.6 no
C40 . C41 . H411 . 119.7 no
O25 . C42 . H421 . 108.3 no
O25 . C42 . H423 . 109.6 no
H421 . C42 . H423 . 109.8 no
O25 . C42 . H422 . 109.3 no
H421 . C42 . H422 . 109.6 no
H423 . C42 . H422 . 110.2 no
C44 . C43 . C48 . 117.7(3) yes
C44 . C43 . P4 . 118.3(3) yes
C48 . C43 . P4 . 123.9(3) yes
C43 . C44 . C45 . 121.6(4) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 118.8 no
C44 . C45 . C46 . 120.1(4) yes
C44 . C45 . H451 . 120.5 no
C46 . C45 . H451 . 119.4 no
C45 . C46 . C47 . 119.6(4) yes
C45 . C46 . O22 . 115.5(4) yes
C47 . C46 . O22 . 124.9(4) yes
C46 . C47 . C48 . 119.8(4) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 120.3 no
C47 . C48 . C43 . 121.2(4) yes
C47 . C48 . H481 . 119.7 no
C43 . C48 . H481 . 119.0 no
O22 . C49 . H493 . 108.2 no
O22 . C49 . H492 . 109.1 no
H493 . C49 . H492 . 110.3 no
O22 . C49 . H491 . 108.1 no
H493 . C49 . H491 . 110.4 no
H492 . C49 . H491 . 110.7 no
C51 . C50 . C55 . 118.2(4) yes
C51 . C50 . P4 . 120.6(3) yes
C55 . C50 . P4 . 121.2(3) yes
C50 . C51 . C52 . 122.1(4) yes
C50 . C51 . H511 . 118.3 no
C52 . C51 . H511 . 119.6 no
C51 . C52 . C53 . 119.1(4) yes
C51 . C52 . H521 . 120.3 no
C53 . C52 . H521 . 120.6 no
C52 . C53 . C54 . 119.7(4) yes
C52 . C53 . O21 . 124.7(4) yes
C54 . C53 . O21 . 115.6(4) yes
C53 . C54 . C55 . 120.7(4) yes
C53 . C54 . H541 . 119.3 no
C55 . C54 . H541 . 120.0 no
C54 . C55 . C50 . 120.2(4) yes
C54 . C55 . H551 . 120.0 no
C50 . C55 . H551 . 119.7 no
O21 . C56 . H562 . 108.5 no
O21 . C56 . H561 . 110.1 no
H562 . C56 . H561 . 109.4 no
O21 . C56 . H563 . 109.2 no
H562 . C56 . H563 . 109.0 no
H561 . C56 . H563 . 110.7 no
C58 . C57 . C62 . 116.9(4) yes
C58 . C57 . P5 . 118.5(3) yes
C62 . C57 . P5 . 124.6(3) yes
C57 . C58 . C59 . 121.7(4) yes
C57 . C58 . H581 . 118.8 no
C59 . C58 . H581 . 119.5 no
C58 . C59 . C60 . 120.4(4) yes
C58 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 119.3 no
C59 . C60 . C61 . 119.3(4) yes
C59 . C60 . O20 . 115.9(4) yes
C61 . C60 . O20 . 124.8(4) yes
C60 . C61 . C62 . 120.1(4) yes
C60 . C61 . H611 . 119.9 no
C62 . C61 . H611 . 120.0 no
C61 . C62 . C57 . 121.6(4) yes
C61 . C62 . H621 . 119.9 no
C57 . C62 . H621 . 118.5 no
O20 . C63 . H631 . 108.9 no
O20 . C63 . H633 . 108.6 no
H631 . C63 . H633 . 110.5 no
O20 . C63 . H632 . 108.4 no
H631 . C63 . H632 . 110.3 no
H633 . C63 . H632 . 110.1 no
C65 . C64 . C69 . 117.8(4) yes
C65 . C64 . P5 . 121.7(3) yes
C69 . C64 . P5 . 120.4(3) yes
C64 . C65 . C66 . 120.6(5) yes
C64 . C65 . H651 . 119.0 no
C66 . C65 . H651 . 120.3 no
C65 . C66 . C67 . 118.5(5) yes
C65 . C66 . H661 . 119.7 no
C67 . C66 . H661 . 121.8 no
C66 . C67 . C68 . 121.4(5) yes
C66 . C67 . O19 . 126.4(6) yes
C68 . C67 . O19 . 112.0(6) yes
C67 . C68 . C69 . 118.9(5) yes
C67 . C68 . H681 . 119.6 no
C69 . C68 . H681 . 121.5 no
C64 . C69 . C68 . 122.9(5) yes
C64 . C69 . H691 . 118.6 no
C68 . C69 . H691 . 118.5 no
C72 . C71 . C76 . 118.2(3) yes
C72 . C71 . P6 . 122.4(3) yes
C76 . C71 . P6 . 119.3(3) yes
C71 . C72 . C73 . 120.9(4) yes
C71 . C72 . H721 . 119.2 no
C73 . C72 . H721 . 119.9 no
C72 . C73 . C74 . 120.0(4) yes
C72 . C73 . H731 . 121.1 no
C74 . C73 . H731 . 118.9 no
C73 . C74 . C75 . 119.9(4) yes
C73 . C74 . O23 . 115.9(4) yes
C75 . C74 . O23 . 124.2(4) yes
C74 . C75 . C76 . 119.8(4) yes
C74 . C75 . H751 . 120.2 no
C76 . C75 . H751 . 120.0 no
C71 . C76 . C75 . 121.1(4) yes
C71 . C76 . H761 . 118.8 no
C75 . C76 . H761 . 120.1 no
O23 . C77 . H772 . 108.8 no
O23 . C77 . H771 . 110.5 no
H772 . C77 . H771 . 109.9 no
O23 . C77 . H773 . 109.0 no
H772 . C77 . H773 . 109.4 no
H771 . C77 . H773 . 109.2 no
C79 . C78 . C83 . 117.7(3) yes
C79 . C78 . P6 . 120.4(3) yes
C83 . C78 . P6 . 121.8(3) yes
C78 . C79 . C80 . 120.8(4) yes
C78 . C79 . H791 . 118.8 no
C80 . C79 . H791 . 120.4 no
C79 . C80 . C81 . 120.4(4) yes
C79 . C80 . H801 . 120.8 no
C81 . C80 . H801 . 118.8 no
C80 . C81 . C82 . 120.1(4) yes
C80 . C81 . O14 . 115.4(4) yes
C82 . C81 . O14 . 124.4(4) yes
C81 . C82 . C83 . 119.2(4) yes
C81 . C82 . H821 . 120.2 no
C83 . C82 . H821 . 120.6 no
C78 . C83 . C82 . 121.8(4) yes
C78 . C83 . H831 . 118.7 no
C82 . C83 . H831 . 119.5 no
O14 . C84 . H841 . 107.2 no
O14 . C84 . H843 . 110.8 no
H841 . C84 . H843 . 109.9 no
O14 . C84 . H842 . 109.3 no
H841 . C84 . H842 . 109.3 no
H843 . C84 . H842 . 110.3 no
C101 . P1 . C8 . 108.37(15) yes
C101 . P1 . O10 . 108.34(14) yes
C8 . P1 . O10 . 109.22(15) yes
C101 . P1 . O11 . 106.95(14) yes
C8 . P1 . O11 . 109.14(14) yes
O10 . P1 . O11 . 114.64(13) yes
C101 . P1 . Zn1 . 132.46(11) yes
C8 . P1 . Zn1 . 102.93(10) yes
O10 . P1 . Zn1 . 93.53(8) yes
C101 . P1 . Zn3 . 134.86(11) yes
C8 . P1 . Zn3 . 106.81(11) yes
O11 . P1 . Zn3 . 86.93(9) yes
Zn1 . P1 . Zn3 . 62.701(18) yes
C22 . P2 . C15 . 109.94(16) yes
C22 . P2 . O4 . 105.78(14) yes
C15 . P2 . O4 . 110.50(15) yes
C22 . P2 . O5 . 109.81(15) yes
C15 . P2 . O5 . 105.50(15) yes
O4 . P2 . O5 . 115.32(13) yes
C22 . P2 . Zn1 . 128.61(11) yes
C15 . P2 . Zn1 . 110.24(11) yes
O5 . P2 . Zn1 . 88.68(9) yes
C22 . P2 . Zn2 . 115.48(11) yes
C15 . P2 . Zn2 . 123.22(12) yes
O4 . P2 . Zn2 . 88.29(9) yes
Zn1 . P2 . Zn2 . 63.619(19) yes
C29 . P3 . C36 . 108.70(16) yes
C29 . P3 . O2 . 109.95(14) yes
C36 . P3 . O2 . 109.36(14) yes
C29 . P3 . O3 . 106.24(15) yes
C36 . P3 . O3 . 108.05(16) yes
O2 . P3 . O3 . 114.36(13) yes
C29 . P3 . Zn1 . 138.38(11) yes
C36 . P3 . Zn1 . 103.64(11) yes
O3 . P3 . Zn1 . 87.39(9) yes
C29 . P3 . Zn4 . 125.75(11) yes
C36 . P3 . Zn4 . 110.10(11) yes
O2 . P3 . Zn4 . 91.09(9) yes
Zn1 . P3 . Zn4 . 62.440(19) yes
C43 . P4 . C50 . 109.04(16) yes
C43 . P4 . O6 . 107.91(15) yes
C50 . P4 . O6 . 109.39(16) yes
C43 . P4 . O7 . 107.15(15) yes
C50 . P4 . O7 . 108.77(15) yes
O6 . P4 . O7 . 114.46(13) yes
C43 . P4 . Zn2 . 130.11(12) yes
C50 . P4 . Zn2 . 106.08(11) yes
O6 . P4 . Zn2 . 92.17(9) yes
C43 . P4 . Zn4 . 132.06(12) yes
C50 . P4 . Zn4 . 109.65(11) yes
O7 . P4 . Zn4 . 85.89(9) yes
Zn2 . P4 . Zn4 . 61.516(18) yes
C57 . P5 . C64 . 109.73(16) yes
C57 . P5 . O12 . 108.40(15) yes
C64 . P5 . O12 . 108.43(17) yes
C57 . P5 . O13 . 106.60(15) yes
C64 . P5 . O13 . 109.07(16) yes
O12 . P5 . O13 . 114.54(14) yes
C57 . P5 . Zn2 . 132.13(11) yes
C64 . P5 . Zn2 . 107.75(12) yes
O13 . P5 . Zn2 . 87.80(9) yes
C57 . P5 . Zn3 . 127.37(12) yes
C64 . P5 . Zn3 . 109.33(12) yes
O12 . P5 . Zn3 . 90.94(10) yes
Zn2 . P5 . Zn3 . 62.507(19) yes
C78 . P6 . C71 . 108.40(16) yes
C78 . P6 . O8 . 109.95(15) yes
C71 . P6 . O8 . 105.25(15) yes
C78 . P6 . O9 . 106.60(15) yes
C71 . P6 . O9 . 111.06(15) yes
O8 . P6 . O9 . 115.45(13) yes
C78 . P6 . Zn3 . 126.09(12) yes
C71 . P6 . Zn3 . 115.27(12) yes
O8 . P6 . Zn3 . 87.81(9) yes
C78 . P6 . Zn4 . 113.24(11) yes
C71 . P6 . Zn4 . 125.60(12) yes
O9 . P6 . Zn4 . 89.01(9) yes
Zn3 . P6 . Zn4 . 63.120(19) yes
Zn1 . O1 . Zn2 . 111.62(10) yes
Zn1 . O1 . Zn3 . 108.68(9) yes
Zn2 . O1 . Zn3 . 109.65(10) yes
Zn1 . O1 . Zn4 . 108.73(10) yes
Zn2 . O1 . Zn4 . 106.92(9) yes
Zn3 . O1 . Zn4 . 111.24(10) yes
P3 . O2 . Zn1 . 123.12(13) yes
P3 . O3 . Zn4 . 135.60(15) yes
P2 . O4 . Zn1 . 128.80(14) yes
P2 . O5 . Zn2 . 131.22(14) yes
P4 . O6 . Zn4 . 124.67(14) yes
P4 . O7 . Zn2 . 133.50(14) yes
P6 . O8 . Zn4 . 130.94(14) yes
P6 . O9 . Zn3 . 129.59(14) yes
P1 . O10 . Zn3 . 123.98(13) yes
P1 . O11 . Zn1 . 131.93(14) yes
P5 . O12 . Zn2 . 127.31(14) yes
P5 . O13 . Zn3 . 133.89(15) yes
C84 . O14 . C81 . 118.4(4) yes
C35 . O15 . C32 . 118.1(3) yes
C14 . O16 . C11 . 117.5(3) yes
C99 . O17 . C102 . 117.3(3) yes
C21 . O18 . C18 . 117.2(3) yes
C67 . O19 . C70 . 111.4(7) yes
C63 . O20 . C60 . 118.2(3) yes
C56 . O21 . C53 . 117.4(4) yes
C49 . O22 . C46 . 117.1(4) yes
C77 . O23 . C74 . 116.6(4) yes
C28 . O24 . C25 . 117.1(3) yes
C42 . O25 . C39 . 117.2(4) yes
O1 . Zn1 . O2 . 115.69(9) yes
O1 . Zn1 . O11 . 110.08(9) yes
O2 . Zn1 . O11 . 105.08(9) yes
O1 . Zn1 . O4 . 110.76(9) yes
O2 . Zn1 . O4 . 108.02(10) yes
O11 . Zn1 . O4 . 106.71(9) yes
O1 . Zn1 . P3 . 95.75(6) yes
O11 . Zn1 . P3 . 127.67(7) yes
O4 . Zn1 . P3 . 105.09(7) yes
O1 . Zn1 . P2 . 92.60(6) yes
O2 . Zn1 . P2 . 129.39(7) yes
O11 . Zn1 . P2 . 102.67(7) yes
P3 . Zn1 . P2 . 121.29(3) yes
O1 . Zn1 . P1 . 92.75(6) yes
O2 . Zn1 . P1 . 104.00(7) yes
O4 . Zn1 . P1 . 125.41(7) yes
P3 . Zn1 . P1 . 121.23(3) yes
O2 . Zn1 . Zn2 . 136.96(7) yes
O11 . Zn1 . Zn2 . 114.16(7) yes
O4 . Zn1 . Zn2 . 77.55(7) yes
P3 . Zn1 . Zn2 . 112.55(2) yes
O2 . Zn1 . Zn3 . 117.24(7) yes
O11 . Zn1 . Zn3 . 75.97(7) yes
O4 . Zn1 . Zn3 . 132.35(7) yes
P3 . Zn1 . Zn3 . 109.79(2) yes
O2 . Zn1 . Zn4 . 82.00(7) yes
O11 . Zn1 . Zn4 . 133.48(7) yes
O4 . Zn1 . Zn4 . 114.64(7) yes
P3 . Zn1 . Zn4 . 60.421(19) yes
P2 . Zn1 . P1 . 116.21(2) yes
P2 . Zn1 . Zn2 . 58.472(18) yes
P1 . Zn1 . Zn2 . 106.398(19) yes
P2 . Zn1 . Zn3 . 110.08(2) yes
P1 . Zn1 . Zn3 . 57.348(18) yes
Zn2 . Zn1 . Zn3 . 59.680(11) yes
P2 . Zn1 . Zn4 . 107.43(2) yes
P1 . Zn1 . Zn4 . 112.64(2) yes
Zn2 . Zn1 . Zn4 . 58.478(11) yes
Zn3 . Zn1 . Zn4 . 60.831(11) yes
Zn1 . Zn2 . O12 . 135.06(7) yes
O1 . Zn2 . O12 . 116.01(9) yes
Zn1 . Zn2 . O7 . 118.26(8) yes
O1 . Zn2 . O7 . 112.15(9) yes
O12 . Zn2 . O7 . 103.67(10) yes
Zn1 . Zn2 . O5 . 77.24(7) yes
O1 . Zn2 . O5 . 111.10(9) yes
O12 . Zn2 . O5 . 108.14(10) yes
O7 . Zn2 . O5 . 104.96(10) yes
Zn1 . Zn2 . P5 . 112.56(2) yes
O1 . Zn2 . P5 . 94.90(6) yes
O7 . Zn2 . P5 . 122.39(8) yes
O5 . Zn2 . P5 . 111.14(7) yes
Zn1 . Zn2 . P2 . 57.910(18) yes
O1 . Zn2 . P2 . 92.15(6) yes
O12 . Zn2 . P2 . 127.27(8) yes
O7 . Zn2 . P2 . 105.16(8) yes
Zn1 . Zn2 . P4 . 108.28(2) yes
O1 . Zn2 . P4 . 93.97(6) yes
O12 . Zn2 . P4 . 105.83(8) yes
O5 . Zn2 . P4 . 121.66(7) yes
Zn1 . Zn2 . Zn3 . 59.241(11) yes
O12 . Zn2 . Zn3 . 81.57(7) yes
O7 . Zn2 . Zn3 . 131.38(7) yes
O5 . Zn2 . Zn3 . 119.40(7) yes
Zn1 . Zn2 . Zn4 . 59.724(11) yes
O12 . Zn2 . Zn4 . 121.26(8) yes
O7 . Zn2 . Zn4 . 76.29(7) yes
O5 . Zn2 . Zn4 . 129.01(7) yes
P5 . Zn2 . P2 . 124.30(3) yes
P5 . Zn2 . P4 . 118.31(3) yes
P2 . Zn2 . P4 . 116.16(3) yes
P5 . Zn2 . Zn3 . 59.814(19) yes
P2 . Zn2 . Zn3 . 109.22(2) yes
P4 . Zn2 . Zn3 . 111.33(2) yes
P5 . Zn2 . Zn4 . 109.87(2) yes
P2 . Zn2 . Zn4 . 108.00(2) yes
P4 . Zn2 . Zn4 . 57.555(18) yes
Zn3 . Zn2 . Zn4 . 61.105(11) yes
Zn1 . Zn3 . Zn2 . 61.079(11) yes
Zn1 . Zn3 . O10 . 83.38(7) yes
Zn2 . Zn3 . O10 . 122.76(7) yes
O1 . Zn3 . O10 . 118.17(9) yes
Zn1 . Zn3 . O9 . 116.71(7) yes
Zn2 . Zn3 . O9 . 131.37(7) yes
O1 . Zn3 . O9 . 111.81(9) yes
O10 . Zn3 . O9 . 103.75(10) yes
Zn1 . Zn3 . O13 . 131.67(7) yes
Zn2 . Zn3 . O13 . 77.23(7) yes
O1 . Zn3 . O13 . 111.99(9) yes
O10 . Zn3 . O13 . 101.42(10) yes
O9 . Zn3 . O13 . 108.78(11) yes
Zn1 . Zn3 . P1 . 59.950(18) yes
Zn2 . Zn3 . P1 . 109.64(2) yes
O1 . Zn3 . P1 . 95.51(6) yes
O9 . Zn3 . P1 . 107.57(7) yes
Zn1 . Zn3 . P6 . 107.62(2) yes
Zn2 . Zn3 . P6 . 109.50(2) yes
O1 . Zn3 . P6 . 92.72(6) yes
O10 . Zn3 . P6 . 124.04(7) yes
Zn1 . Zn3 . P5 . 112.30(2) yes
Zn2 . Zn3 . P5 . 57.679(18) yes
O1 . Zn3 . P5 . 92.81(6) yes
O10 . Zn3 . P5 . 107.13(7) yes
O9 . Zn3 . P5 . 124.03(8) yes
Zn1 . Zn3 . Zn4 . 59.494(11) yes
Zn2 . Zn3 . Zn4 . 58.506(11) yes
O10 . Zn3 . Zn4 . 137.40(7) yes
O9 . Zn3 . Zn4 . 78.41(7) yes
O13 . Zn3 . P1 . 120.60(8) yes
O13 . Zn3 . P6 . 108.59(8) yes
P1 . Zn3 . P6 . 121.98(3) yes
P1 . Zn3 . P5 . 119.54(3) yes
P6 . Zn3 . P5 . 117.24(3) yes
O13 . Zn3 . Zn4 . 118.40(7) yes
P1 . Zn3 . Zn4 . 113.77(2) yes
P6 . Zn3 . Zn4 . 58.474(18) yes
P5 . Zn3 . Zn4 . 105.996(19) yes
Zn2 . Zn4 . Zn1 . 61.798(11) yes
Zn2 . Zn4 . Zn3 . 60.389(11) yes
Zn1 . Zn4 . Zn3 . 59.675(11) yes
Zn2 . Zn4 . O6 . 84.34(7) yes
Zn1 . Zn4 . O6 . 127.13(8) yes
Zn3 . Zn4 . O6 . 136.17(7) yes
O1 . Zn4 . O6 . 120.67(9) yes
Zn2 . Zn4 . P4 . 60.929(19) yes
Zn1 . Zn4 . P4 . 112.81(2) yes
Zn3 . Zn4 . P4 . 113.62(2) yes
O1 . Zn4 . P4 . 97.57(6) yes
Zn2 . Zn4 . O8 . 120.40(8) yes
Zn1 . Zn4 . O8 . 128.97(7) yes
Zn3 . Zn4 . O8 . 77.54(7) yes
O1 . Zn4 . O8 . 111.73(9) yes
O6 . Zn4 . O8 . 102.59(10) yes
Zn2 . Zn4 . O3 . 130.04(7) yes
Zn1 . Zn4 . O3 . 76.44(7) yes
Zn3 . Zn4 . O3 . 120.32(7) yes
O1 . Zn4 . O3 . 111.96(9) yes
O6 . Zn4 . O3 . 101.90(10) yes
Zn2 . Zn4 . P6 . 111.07(2) yes
Zn1 . Zn4 . P6 . 107.71(2) yes
Zn3 . Zn4 . P6 . 58.406(18) yes
O1 . Zn4 . P6 . 92.83(6) yes
O6 . Zn4 . P6 . 122.52(8) yes
Zn2 . Zn4 . P3 . 112.60(2) yes
Zn1 . Zn4 . P3 . 57.139(18) yes
Zn3 . Zn4 . P3 . 106.198(19) yes
O1 . Zn4 . P3 . 92.81(6) yes
O6 . Zn4 . P3 . 111.30(8) yes
P4 . Zn4 . O8 . 108.86(8) yes
P4 . Zn4 . O3 . 119.96(8) yes
O8 . Zn4 . O3 . 106.64(11) yes
P4 . Zn4 . P6 . 123.31(3) yes
O3 . Zn4 . P6 . 106.65(8) yes
P4 . Zn4 . P3 . 122.84(3) yes
O8 . Zn4 . P3 . 118.72(8) yes
O3 . Zn4 . P3 . 19.36(7) yes
P6 . Zn4 . P3 . 111.99(3) yes
O19 . C70 . H701 . 101.6 no
O19 . C70 . H702 . 110.9 no
H701 . C70 . H702 . 111.3 no
O19 . C70 . H703 . 111.7 no
H701 . C70 . H703 . 111.1 no
H702 . C70 . H703 . 109.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C92 . C93 . 1.402(9) yes
C92 . C97 . 1.355(9) yes
C92 . H921 . 0.943 no
C93 . C94 . 1.375(8) yes
C93 . H931 . 0.946 no
C94 . C95 . 1.399(8) yes
C94 . H941 . 0.944 no
C95 . C96 . 1.352(8) yes
C95 . C98 . 1.492(9) yes
C96 . C97 . 1.367(9) yes
C96 . H961 . 0.948 no
C97 . H971 . 0.952 no
C98 . H982 . 0.963 no
C98 . H981 . 0.962 no
C98 . H983 . 0.981 no
C85 . C86 . 1.499(8) yes
C85 . H852 . 0.966 no
C85 . H851 . 0.976 no
C85 . H853 . 0.971 no
C86 . C87 . 1.395(8) yes
C86 . C91 . 1.380(7) yes
C87 . C88 . 1.401(10) yes
C87 . H871 . 0.946 no
C88 . C89 . 1.392(11) yes
C88 . H881 . 0.937 no
C89 . C90 . 1.343(11) yes
C89 . H891 . 0.937 no
C90 . C91 . 1.353(9) yes
C90 . H901 . 0.949 no
C91 . H911 . 0.940 no
C101 . C100 . 1.393(5) yes
C101 . C103 . 1.384(5) yes
C101 . P1 . 1.797(3) yes
C100 . C105 . 1.372(5) yes
C100 . H1001 . 0.944 no
C105 . C102 . 1.390(5) yes
C105 . H1051 . 0.946 no
C102 . C104 . 1.378(5) yes
C102 . O17 . 1.366(4) yes
C104 . C103 . 1.390(5) yes
C104 . H1041 . 0.939 no
C103 . H1031 . 0.947 no
C99 . O17 . 1.430(5) yes
C99 . H992 . 0.954 no
C99 . H991 . 0.963 no
C99 . H993 . 0.968 no
C8 . C9 . 1.388(4) yes
C8 . C13 . 1.395(5) yes
C8 . P1 . 1.788(3) yes
C9 . C10 . 1.380(5) yes
C9 . H91 . 0.948 no
C10 . C11 . 1.379(5) yes
C10 . H101 . 0.931 no
C11 . C12 . 1.387(5) yes
C11 . O16 . 1.362(4) yes
C12 . C13 . 1.377(5) yes
C12 . H121 . 0.943 no
C13 . H131 . 0.944 no
C14 . O16 . 1.429(4) yes
C14 . H141 . 0.963 no
C14 . H143 . 0.964 no
C14 . H142 . 0.968 no
C15 . C16 . 1.399(5) yes
C15 . C20 . 1.398(5) yes
C15 . P2 . 1.788(3) yes
C16 . C17 . 1.388(5) yes
C16 . H161 . 0.952 no
C17 . C18 . 1.379(5) yes
C17 . H171 . 0.933 no
C18 . C19 . 1.389(5) yes
C18 . O18 . 1.364(4) yes
C19 . C20 . 1.382(5) yes
C19 . H191 . 0.965 no
C20 . H201 . 0.940 no
C21 . O18 . 1.433(5) yes
C21 . H213 . 0.955 no
C21 . H212 . 0.962 no
C21 . H211 . 0.966 no
C22 . C23 . 1.387(5) yes
C22 . C27 . 1.388(5) yes
C22 . P2 . 1.794(3) yes
C23 . C24 . 1.387(5) yes
C23 . H231 . 0.939 no
C24 . C25 . 1.374(5) yes
C24 . H241 . 0.943 no
C25 . C26 . 1.389(5) yes
C25 . O24 . 1.366(4) yes
C26 . C27 . 1.373(5) yes
C26 . H261 . 0.948 no
C27 . H271 . 0.942 no
C28 . O24 . 1.438(4) yes
C28 . H282 . 0.963 no
C28 . H281 . 0.966 no
C28 . H283 . 0.959 no
C29 . C30 . 1.374(5) yes
C29 . C34 . 1.386(5) yes
C29 . P3 . 1.796(3) yes
C30 . C31 . 1.391(5) yes
C30 . H301 . 0.938 no
C31 . C32 . 1.359(5) yes
C31 . H311 . 0.933 no
C32 . C33 . 1.391(5) yes
C32 . O15 . 1.366(4) yes
C33 . C34 . 1.377(5) yes
C33 . H331 . 0.949 no
C34 . H341 . 0.954 no
C35 . O15 . 1.425(5) yes
C35 . H351 . 0.958 no
C35 . H352 . 0.963 no
C35 . H353 . 0.972 no
C36 . C37 . 1.387(5) yes
C36 . C41 . 1.392(5) yes
C36 . P3 . 1.785(3) yes
C37 . C38 . 1.376(5) yes
C37 . H371 . 0.930 no
C38 . C39 . 1.381(5) yes
C38 . H381 . 0.930 no
C39 . C40 . 1.382(6) yes
C39 . O25 . 1.362(4) yes
C40 . C41 . 1.370(5) yes
C40 . H401 . 0.948 no
C41 . H411 . 0.954 no
C42 . O25 . 1.426(6) yes
C42 . H421 . 0.959 no
C42 . H423 . 0.962 no
C42 . H422 . 0.960 no
C43 . C44 . 1.381(5) yes
C43 . C48 . 1.381(5) yes
C43 . P4 . 1.797(3) yes
C44 . C45 . 1.370(5) yes
C44 . H441 . 0.940 no
C45 . C46 . 1.382(6) yes
C45 . H451 . 0.948 no
C46 . C47 . 1.366(6) yes
C46 . O22 . 1.368(4) yes
C47 . C48 . 1.392(5) yes
C47 . H471 . 0.934 no
C48 . H481 . 0.937 no
C49 . O22 . 1.425(5) yes
C49 . H493 . 0.960 no
C49 . H492 . 0.961 no
C49 . H491 . 0.965 no
C50 . C51 . 1.384(5) yes
C50 . C55 . 1.372(5) yes
C50 . P4 . 1.792(4) yes
C51 . C52 . 1.377(5) yes
C51 . H511 . 0.940 no
C52 . C53 . 1.369(6) yes
C52 . H521 . 0.939 no
C53 . C54 . 1.382(6) yes
C53 . O21 . 1.362(5) yes
C54 . C55 . 1.383(6) yes
C54 . H541 . 0.936 no
C55 . H551 . 0.941 no
C56 . O21 . 1.437(5) yes
C56 . H562 . 0.956 no
C56 . H561 . 0.973 no
C56 . H563 . 0.967 no
C57 . C58 . 1.382(5) yes
C57 . C62 . 1.369(5) yes
C57 . P5 . 1.790(4) yes
C58 . C59 . 1.373(6) yes
C58 . H581 . 0.939 no
C59 . C60 . 1.366(5) yes
C59 . H591 . 0.951 no
C60 . C61 . 1.358(6) yes
C60 . O20 . 1.369(4) yes
C61 . C62 . 1.393(6) yes
C61 . H611 . 0.928 no
C62 . H621 . 0.941 no
C63 . O20 . 1.433(5) yes
C63 . H631 . 0.965 no
C63 . H633 . 0.953 no
C63 . H632 . 0.970 no
C64 . C65 . 1.368(5) yes
C64 . C69 . 1.389(6) yes
C64 . P5 . 1.786(4) yes
C65 . C66 . 1.398(6) yes
C65 . H651 . 0.949 no
C66 . C67 . 1.382(8) yes
C66 . H661 . 0.931 no
C67 . C68 . 1.356(8) yes
C67 . O19 . 1.407(6) yes
C68 . C69 . 1.345(7) yes
C68 . H681 . 0.944 no
C69 . H691 . 0.944 no
C71 . C72 . 1.390(5) yes
C71 . C76 . 1.389(5) yes
C71 . P6 . 1.789(4) yes
C72 . C73 . 1.374(5) yes
C72 . H721 . 0.941 no
C73 . C74 . 1.394(6) yes
C73 . H731 . 0.944 no
C74 . C75 . 1.368(6) yes
C74 . O23 . 1.364(5) yes
C75 . C76 . 1.384(6) yes
C75 . H751 . 0.941 no
C76 . H761 . 0.942 no
C77 . O23 . 1.426(6) yes
C77 . H772 . 0.976 no
C77 . H771 . 0.975 no
C77 . H773 . 0.985 no
C78 . C79 . 1.390(5) yes
C78 . C83 . 1.394(5) yes
C78 . P6 . 1.790(4) yes
C79 . C80 . 1.383(5) yes
C79 . H791 . 0.940 no
C80 . C81 . 1.375(5) yes
C80 . H801 . 0.939 no
C81 . C82 . 1.383(5) yes
C81 . O14 . 1.368(5) yes
C82 . C83 . 1.380(5) yes
C82 . H821 . 0.939 no
C83 . H831 . 0.942 no
C84 . O14 . 1.404(5) yes
C84 . H841 . 0.978 no
C84 . H843 . 0.991 no
C84 . H842 . 0.974 no
P1 . O10 . 1.516(2) yes
P1 . O11 . 1.510(2) yes
P1 . Zn1 . 3.1535(9) yes
P1 . Zn3 . 3.0674(9) yes
P2 . O4 . 1.518(2) yes
P2 . O5 . 1.510(2) yes
P2 . Zn1 . 3.1184(9) yes
P2 . Zn2 . 3.1375(9) yes
P3 . O2 . 1.513(2) yes
P3 . O3 . 1.502(2) yes
P3 . Zn1 . 3.0617(9) yes
P3 . Zn4 . 3.1699(9) yes
P4 . O6 . 1.512(2) yes
P4 . O7 . 1.510(2) yes
P4 . Zn2 . 3.1716(9) yes
P4 . Zn4 . 3.0624(9) yes
P5 . O12 . 1.512(2) yes
P5 . O13 . 1.511(2) yes
P5 . Zn2 . 3.0981(9) yes
P5 . Zn3 . 3.1690(10) yes
P6 . O8 . 1.512(2) yes
P6 . O9 . 1.515(2) yes
P6 . Zn3 . 3.1274(9) yes
P6 . Zn4 . 3.1297(9) yes
O1 . Zn1 . 1.996(2) yes
O1 . Zn2 . 1.990(2) yes
O1 . Zn3 . 1.988(2) yes
O1 . Zn4 . 1.980(2) yes
O2 . Zn1 . 1.960(2) yes
O3 . Zn4 . 1.917(2) yes
O4 . Zn1 . 1.934(2) yes
O5 . Zn2 . 1.930(2) yes
O6 . Zn4 . 1.938(2) yes
O7 . Zn2 . 1.937(2) yes
O8 . Zn4 . 1.923(2) yes
O9 . Zn3 . 1.936(2) yes
O10 . Zn3 . 1.951(2) yes
O11 . Zn1 . 1.937(2) yes
O12 . Zn2 . 1.939(2) yes
O13 . Zn3 . 1.928(2) yes
O19 . C70 . 1.266(7) yes
Zn1 . Zn2 . 3.2975(5) yes
Zn1 . Zn3 . 3.2374(5) yes
Zn1 . Zn4 . 3.2314(5) yes
Zn2 . Zn3 . 3.2521(5) yes
Zn2 . Zn4 . 3.1895(5) yes
Zn3 . Zn4 . 3.2749(5) yes
C70 . H701 . 0.965 no
C70 . H702 . 0.954 no
C70 . H703 . 0.963 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C38 . H381 . O15 4_756 147.26(11) 0.930 2.481 3.301(6) yes
