#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:02:13 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717713.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_7717713
loop_
_publ_author_name
'Boomishankar, Ramamoorthy'
'Richards, Philip I.'
'Steiner, Alexander'
_publ_section_title
;
 Tipping the balance between twist and chair ligand
 conformers in multinuclear ethylzinc cyclophosphazenates.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2628
_journal_page_last               2633
_journal_paper_doi               10.1039/d4dt03004d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C36 H84 N9 P3 Zn6'
_chemical_formula_sum            'C36 H84 N9 P3 Zn6'
_chemical_formula_weight         1128.25
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-09-12 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.408(3)
_cell_angle_beta                 95.061(4)
_cell_angle_gamma                112.248(3)
_cell_formula_units_Z            2
_cell_length_a                   11.703(2)
_cell_length_b                   12.007(3)
_cell_length_c                   20.205(4)
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.553
_cell_measurement_theta_min      2.843
_cell_volume                     2546.0(9)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12894
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.073
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0468
_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)+(0.0939P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7498
_reflns_number_total             8713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03004d2.cif
_cod_data_source_block           bsr28a
_cod_depositor_comments
'Adding full bibliography for 7717713--7717716.cif.'
_cod_original_cell_volume        2545.8(9)
_cod_database_code               7717713
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55910(4) 0.64230(4) 0.36854(2) 0.01694(13) Uani 1 1 d . . . . .
C1 C 0.5981(4) 0.7971(4) 0.4340(2) 0.0251(9) Uani 1 1 d . . . . .
H1A H 0.541855 0.781401 0.468195 0.030 Uiso 1 1 calc R U . . .
H1B H 0.685185 0.827430 0.458322 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5845(4) 0.8982(4) 0.4016(2) 0.0299(10) Uani 1 1 d . . . . .
H2A H 0.605430 0.973361 0.437284 0.045 Uiso 1 1 calc R U . . .
H2B H 0.641399 0.916020 0.368470 0.045 Uiso 1 1 calc R U . . .
H2C H 0.497915 0.869942 0.378353 0.045 Uiso 1 1 calc R U . . .
Zn2 Zn 0.81360(4) 0.58074(4) 0.42865(2) 0.02078(14) Uani 1 1 d . . . . .
C3 C 0.7446(5) 0.5300(5) 0.5077(2) 0.0405(12) Uani 1 1 d . . . . .
H3A H 0.677271 0.445805 0.491990 0.049 Uiso 0.710(9) 1 calc R U P A 1
H3B H 0.811381 0.524335 0.538864 0.049 Uiso 0.710(9) 1 calc R U P A 1
H3C H 0.744553 0.447385 0.507314 0.049 Uiso 0.290(9) 1 calc R U P A 2
H3D H 0.803725 0.587817 0.548933 0.049 Uiso 0.290(9) 1 calc R U P A 2
C4 C 0.6944(9) 0.6081(8) 0.5463(4) 0.048(2) Uani 0.710(9) 1 d . . P A 1
H4A H 0.662462 0.573662 0.584646 0.073 Uiso 0.710(9) 1 calc R U P A 1
H4B H 0.760450 0.691275 0.563779 0.073 Uiso 0.710(9) 1 calc R U P A 1
H4C H 0.625881 0.612477 0.516745 0.073 Uiso 0.710(9) 1 calc R U P A 1
C4' C 0.624(2) 0.5228(19) 0.5162(10) 0.048(2) Uani 0.290(9) 1 d . . P A 2
H4D H 0.603310 0.496009 0.558287 0.073 Uiso 0.290(9) 1 calc R U P A 2
H4E H 0.621500 0.604338 0.518983 0.073 Uiso 0.290(9) 1 calc R U P A 2
H4F H 0.561971 0.463058 0.477113 0.073 Uiso 0.290(9) 1 calc R U P A 2
Zn3 Zn 0.75290(4) 0.32873(4) 0.25325(2) 0.01496(13) Uani 1 1 d . . . . .
C5 C 0.8334(4) 0.2489(3) 0.3074(2) 0.0191(8) Uani 1 1 d . . . . .
H5A H 0.768125 0.173790 0.315684 0.023 Uiso 1 1 calc R U . . .
H5B H 0.889940 0.222868 0.280954 0.023 Uiso 1 1 calc R U . . .
C6 C 0.9090(5) 0.3354(4) 0.3764(2) 0.0348(11) Uani 1 1 d . . . . .
H6A H 0.947253 0.291970 0.401523 0.052 Uiso 1 1 calc R U . . .
H6B H 0.974914 0.409108 0.368483 0.052 Uiso 1 1 calc R U . . .
H6C H 0.853112 0.360035 0.403210 0.052 Uiso 1 1 calc R U . . .
Zn4 Zn 0.50518(4) 0.23979(4) 0.16015(2) 0.01544(13) Uani 1 1 d . . . . .
C7 C 0.3509(4) 0.1142(4) 0.1013(2) 0.0237(9) Uani 1 1 d . . . . .
H7A H 0.351414 0.129164 0.054710 0.028 Uiso 1 1 calc R U . . .
H7B H 0.354035 0.032346 0.098728 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2263(4) 0.1065(4) 0.1216(2) 0.0273(10) Uani 1 1 d . . . . .
H8A H 0.157326 0.040596 0.088164 0.041 Uiso 1 1 calc R U . . .
H8B H 0.221951 0.088411 0.166897 0.041 Uiso 1 1 calc R U . . .
H8C H 0.219318 0.185650 0.122687 0.041 Uiso 1 1 calc R U . . .
Zn5 Zn 0.67063(4) 0.67159(4) 0.18771(2) 0.01498(13) Uani 1 1 d . . . . .
C9 C 0.5971(4) 0.7937(3) 0.1837(2) 0.0207(9) Uani 1 1 d . . . . .
H9A H 0.564696 0.806696 0.226819 0.025 Uiso 1 1 calc R U . . .
H9B H 0.666172 0.872955 0.183454 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4935(4) 0.7686(4) 0.1257(2) 0.0306(10) Uani 1 1 d . . . . .
H10A H 0.467695 0.837975 0.131324 0.046 Uiso 1 1 calc R U . . .
H10B H 0.523901 0.759141 0.082193 0.046 Uiso 1 1 calc R U . . .
H10C H 0.421820 0.692487 0.125816 0.046 Uiso 1 1 calc R U . . .
Zn6 Zn 0.93877(4) 0.69500(4) 0.18183(2) 0.01528(13) Uani 1 1 d . . . . .
C11 C 1.1031(4) 0.7510(4) 0.1529(2) 0.0251(9) Uani 1 1 d . . . . .
H11A H 1.117653 0.826903 0.136089 0.030 Uiso 1 1 calc R U . . .
H11B H 1.169145 0.772195 0.192851 0.030 Uiso 1 1 calc R U . . .
C12 C 1.1143(5) 0.6532(5) 0.0966(2) 0.0376(12) Uani 1 1 d . . . . .
H12A H 1.197674 0.685579 0.084004 0.056 Uiso 1 1 calc R U . . .
H12B H 1.101847 0.578359 0.113210 0.056 Uiso 1 1 calc R U . . .
H12C H 1.050342 0.633080 0.056434 0.056 Uiso 1 1 calc R U . . .
P2 P 0.83071(9) 0.62276(8) 0.30112(5) 0.0116(2) Uani 1 1 d . . . . .
P1 P 0.57592(9) 0.46112(8) 0.27409(5) 0.0113(2) Uani 1 1 d . . . . .
P3 P 0.72084(9) 0.46955(8) 0.17051(5) 0.0119(2) Uani 1 1 d . . . . .
N1 N 0.6966(3) 0.5691(3) 0.33117(15) 0.0134(7) Uani 1 1 d . . . . .
N2 N 0.8309(3) 0.5127(3) 0.23887(15) 0.0118(6) Uani 1 1 d . . . . .
N3 N 0.5963(3) 0.4841(3) 0.19717(15) 0.0134(7) Uani 1 1 d . . . . .
N4 N 0.4642(3) 0.4903(3) 0.30207(16) 0.0144(7) Uani 1 1 d . . . . .
C41 C 0.3334(4) 0.4190(4) 0.2692(2) 0.0240(9) Uani 1 1 d . . . . .
H41A H 0.298633 0.345167 0.288400 0.029 Uiso 1 1 calc R U . . .
H41B H 0.331042 0.389488 0.219856 0.029 Uiso 1 1 calc R U . . .
C42 C 0.2498(5) 0.4891(4) 0.2772(3) 0.0328(11) Uani 1 1 d . . . . .
H42 H 0.243789 0.507909 0.326699 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2969(5) 0.6088(4) 0.2558(3) 0.0356(11) Uani 1 1 d . . . . .
H43A H 0.237883 0.648219 0.262475 0.053 Uiso 1 1 calc R U . . .
H43B H 0.379029 0.663391 0.283368 0.053 Uiso 1 1 calc R U . . .
H43C H 0.304776 0.593470 0.207426 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1168(5) 0.4045(5) 0.2377(3) 0.0458(14) Uani 1 1 d . . . . .
H44A H 0.087236 0.326307 0.252298 0.069 Uiso 1 1 calc R U . . .
H44B H 0.059862 0.445578 0.247036 0.069 Uiso 1 1 calc R U . . .
H44C H 0.118772 0.387838 0.188568 0.069 Uiso 1 1 calc R U . . .
N5 N 0.5667(3) 0.3184(3) 0.26647(15) 0.0135(7) Uani 1 1 d . . . . .
C51 C 0.5220(4) 0.2587(3) 0.32357(19) 0.0156(8) Uani 1 1 d . . . . .
H51A H 0.487795 0.309808 0.352722 0.019 Uiso 1 1 calc R U . . .
H51B H 0.594446 0.257121 0.352008 0.019 Uiso 1 1 calc R U . . .
C52 C 0.4219(4) 0.1274(3) 0.2995(2) 0.0192(8) Uani 1 1 d . . . . .
H52 H 0.352344 0.128691 0.267576 0.023 Uiso 1 1 calc R U . . .
C53 C 0.3687(4) 0.0824(4) 0.3617(2) 0.0265(10) Uani 1 1 d . . . . .
H53A H 0.304230 -0.002117 0.346465 0.040 Uiso 1 1 calc R U . . .
H53B H 0.436407 0.083649 0.394433 0.040 Uiso 1 1 calc R U . . .
H53C H 0.331718 0.137176 0.383657 0.040 Uiso 1 1 calc R U . . .
C54 C 0.4711(5) 0.0368(4) 0.2620(2) 0.0299(11) Uani 1 1 d . . . . .
H54A H 0.403221 -0.045963 0.247700 0.045 Uiso 1 1 calc R U . . .
H54B H 0.502206 0.064003 0.221695 0.045 Uiso 1 1 calc R U . . .
H54C H 0.539530 0.034353 0.292593 0.045 Uiso 1 1 calc R U . . .
N6 N 0.8488(3) 0.7364(3) 0.26182(15) 0.0140(7) Uani 1 1 d . . . . .
C61 C 0.8832(4) 0.8614(3) 0.30684(19) 0.0164(8) Uani 1 1 d . . . . .
H61A H 0.905270 0.858380 0.354737 0.020 Uiso 1 1 calc R U . . .
H61B H 0.809296 0.882589 0.303800 0.020 Uiso 1 1 calc R U . . .
C62 C 0.9928(4) 0.9633(3) 0.2886(2) 0.0210(9) Uani 1 1 d . . . . .
H62 H 1.061540 0.933806 0.283214 0.025 Uiso 1 1 calc R U . . .
C63 C 1.0425(4) 1.0796(4) 0.3465(2) 0.0314(11) Uani 1 1 d . . . . .
H63A H 1.112691 1.144461 0.334487 0.047 Uiso 1 1 calc R U . . .
H63B H 0.975499 1.108230 0.353756 0.047 Uiso 1 1 calc R U . . .
H63C H 1.071072 1.060623 0.388504 0.047 Uiso 1 1 calc R U . . .
C64 C 0.9556(5) 0.9923(4) 0.2212(2) 0.0300(11) Uani 1 1 d . . . . .
H64A H 0.924022 0.916751 0.184623 0.045 Uiso 1 1 calc R U . . .
H64B H 0.890001 1.023751 0.225814 0.045 Uiso 1 1 calc R U . . .
H64C H 1.028950 1.054896 0.209968 0.045 Uiso 1 1 calc R U . . .
N7 N 0.9270(3) 0.6532(3) 0.37018(15) 0.0150(7) Uani 1 1 d . . . . .
C71 C 1.0632(4) 0.7029(3) 0.37502(19) 0.0171(8) Uani 1 1 d . . . . .
H71A H 1.090252 0.772436 0.351970 0.021 Uiso 1 1 calc R U . . .
H71B H 1.087680 0.637882 0.351246 0.021 Uiso 1 1 calc R U . . .
C72 C 1.1298(4) 0.7485(4) 0.4498(2) 0.0198(9) Uani 1 1 d . . . . .
H72 H 1.094366 0.679532 0.473304 0.024 Uiso 1 1 calc R U . . .
C73 C 1.2705(4) 0.7807(4) 0.4539(2) 0.0292(10) Uani 1 1 d . . . . .
H73A H 1.283038 0.708792 0.429810 0.044 Uiso 1 1 calc R U . . .
H73B H 1.308000 0.850301 0.432675 0.044 Uiso 1 1 calc R U . . .
H73C H 1.310456 0.803542 0.501900 0.044 Uiso 1 1 calc R U . . .
C74 C 1.1074(4) 0.8588(4) 0.4869(2) 0.0318(11) Uani 1 1 d . . . . .
H74A H 1.017117 0.836550 0.483762 0.048 Uiso 1 1 calc R U . . .
H74B H 1.146620 0.882018 0.535062 0.048 Uiso 1 1 calc R U . . .
H74C H 1.144164 0.928777 0.465838 0.048 Uiso 1 1 calc R U . . .
N8 N 0.7691(3) 0.5693(3) 0.12364(16) 0.0149(7) Uani 1 1 d . . . . .
C81 C 0.7288(4) 0.5338(3) 0.04785(18) 0.0171(8) Uani 1 1 d . . . . .
H81A H 0.652363 0.455966 0.035549 0.021 Uiso 1 1 calc R U . . .
H81B H 0.795420 0.517910 0.026070 0.021 Uiso 1 1 calc R U . . .
C82 C 0.7021(4) 0.6322(4) 0.0196(2) 0.0206(9) Uani 1 1 d . . . . .
H82 H 0.635460 0.647844 0.042462 0.025 Uiso 1 1 calc R U . . .
C83 C 0.6514(5) 0.5839(4) -0.0571(2) 0.0342(11) Uani 1 1 d . . . . .
H83A H 0.634226 0.647469 -0.075169 0.051 Uiso 1 1 calc R U . . .
H83B H 0.713670 0.564106 -0.080348 0.051 Uiso 1 1 calc R U . . .
H83C H 0.573811 0.509269 -0.064774 0.051 Uiso 1 1 calc R U . . .
C84 C 0.8168(5) 0.7540(4) 0.0340(2) 0.0384(12) Uani 1 1 d . . . . .
H84A H 0.795265 0.814398 0.014927 0.058 Uiso 1 1 calc R U . . .
H84B H 0.844854 0.785310 0.083435 0.058 Uiso 1 1 calc R U . . .
H84C H 0.884209 0.740661 0.012830 0.058 Uiso 1 1 calc R U . . .
N9 N 0.6846(3) 0.3227(3) 0.14151(15) 0.0137(7) Uani 1 1 d . . . . .
C91 C 0.7537(4) 0.2846(3) 0.0897(2) 0.0226(9) Uani 1 1 d . . . . .
H91A H 0.830544 0.357336 0.089332 0.027 Uiso 1 1 calc R U . . .
H91B H 0.700742 0.258226 0.044012 0.027 Uiso 1 1 calc R U . . .
C92 C 0.7898(5) 0.1817(4) 0.1017(2) 0.0324(11) Uani 1 1 d . . . . .
H92 H 0.837919 0.206973 0.149166 0.039 Uiso 1 1 calc R U . . .
C93 C 0.8767(5) 0.1627(5) 0.0516(3) 0.0412(13) Uani 1 1 d . . . . .
H93A H 0.949147 0.240994 0.056334 0.062 Uiso 1 1 calc R U . . .
H93B H 0.905643 0.100110 0.061963 0.062 Uiso 1 1 calc R U . . .
H93C H 0.830613 0.135008 0.004670 0.062 Uiso 1 1 calc R U . . .
C94 C 0.6782(6) 0.0634(4) 0.0955(3) 0.063(2) Uani 1 1 d . . . . .
H94A H 0.706259 -0.000935 0.103722 0.094 Uiso 1 1 calc R U . . .
H94B H 0.626465 0.076100 0.129303 0.094 Uiso 1 1 calc R U . . .
H94C H 0.628669 0.037479 0.049511 0.094 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
N4 Zn1 C1 160.12(16) . . ?
N4 Zn1 N1 73.35(12) . . ?
C1 Zn1 N1 126.40(16) . . ?
N4 Zn1 P1 35.66(9) . . ?
C1 Zn1 P1 163.16(14) . . ?
N1 Zn1 P1 38.10(8) . . ?
C2 C1 Zn1 113.7(3) . . ?
N7 Zn2 C3 162.9(2) . . ?
N7 Zn2 N1 72.80(12) . . ?
C3 Zn2 N1 123.91(18) . . ?
N7 Zn2 P2 35.39(10) . . ?
C3 Zn2 P2 161.60(17) . . ?
N1 Zn2 P2 37.75(8) . . ?
C4' C3 Zn2 119.9(8) . . ?
C4 C3 Zn2 116.6(4) . . ?
C5 Zn3 N2 127.91(15) . . ?
C5 Zn3 N5 119.74(14) . . ?
N2 Zn3 N5 98.23(11) . . ?
C5 Zn3 N9 140.94(13) . . ?
N2 Zn3 N9 72.03(11) . . ?
N5 Zn3 N9 83.27(11) . . ?
C5 Zn3 P3 160.87(12) . . ?
N2 Zn3 P3 38.27(8) . . ?
N5 Zn3 P3 79.06(8) . . ?
N9 Zn3 P3 37.16(7) . . ?
C5 Zn3 Zn4 133.95(12) . . ?
N2 Zn3 Zn4 98.00(9) . . ?
N5 Zn3 Zn4 44.86(8) . . ?
N9 Zn3 Zn4 43.07(8) . . ?
P3 Zn3 Zn4 61.14(2) . . ?
C6 C5 Zn3 112.3(3) . . ?
C7 Zn4 N9 131.80(15) . . ?
C7 Zn4 N5 136.31(15) . . ?
N9 Zn4 N5 91.00(12) . . ?
C7 Zn4 P3 145.24(13) . . ?
N9 Zn4 P3 32.99(8) . . ?
N5 Zn4 P3 74.78(8) . . ?
C7 Zn4 Zn3 154.88(12) . . ?
N9 Zn4 Zn3 49.96(9) . . ?
N5 Zn4 Zn3 46.39(9) . . ?
P3 Zn4 Zn3 53.86(2) . . ?
C8 C7 Zn4 117.8(3) . . ?
C9 Zn5 N3 133.40(15) . . ?
C9 Zn5 N6 116.07(14) . . ?
N3 Zn5 N6 97.03(11) . . ?
C9 Zn5 N8 140.55(15) . . ?
N3 Zn5 N8 72.31(11) . . ?
N6 Zn5 N8 81.72(11) . . ?
C9 Zn5 P3 165.99(12) . . ?
N3 Zn5 P3 38.22(8) . . ?
N6 Zn5 P3 77.93(8) . . ?
N8 Zn5 P3 37.17(8) . . ?
C9 Zn5 Zn6 130.10(12) . . ?
N3 Zn5 Zn6 96.49(8) . . ?
N6 Zn5 Zn6 43.15(8) . . ?
N8 Zn5 Zn6 42.57(8) . . ?
P3 Zn5 Zn6 60.00(2) . . ?
C10 C9 Zn5 119.8(3) . . ?
C11 Zn6 N8 127.29(16) . . ?
C11 Zn6 N6 141.25(16) . . ?
N8 Zn6 N6 90.90(12) . . ?
C11 Zn6 P3 139.69(13) . . ?
N8 Zn6 P3 33.41(9) . . ?
N6 Zn6 P3 75.38(8) . . ?
C11 Zn6 Zn5 156.78(13) . . ?
N8 Zn6 Zn5 48.66(8) . . ?
N6 Zn6 Zn5 46.97(9) . . ?
P3 Zn6 Zn5 53.42(2) . . ?
C12 C11 Zn6 112.7(3) . . ?
N7 P2 N2 115.22(16) . . ?
N7 P2 N6 117.35(16) . . ?
N2 P2 N6 101.72(15) . . ?
N7 P2 N1 98.80(16) . . ?
N2 P2 N1 108.49(15) . . ?
N6 P2 N1 115.61(16) . . ?
N7 P2 Zn2 43.84(11) . . ?
N2 P2 Zn2 119.20(11) . . ?
N6 P2 Zn2 139.01(11) . . ?
N1 P2 Zn2 55.49(11) . . ?
N4 P1 N3 114.89(16) . . ?
N4 P1 N5 117.16(16) . . ?
N3 P1 N5 102.24(15) . . ?
N4 P1 N1 99.25(16) . . ?
N3 P1 N1 108.78(16) . . ?
N5 P1 N1 114.81(16) . . ?
N4 P1 Zn1 44.40(11) . . ?
N3 P1 Zn1 118.71(11) . . ?
N5 P1 Zn1 139.00(11) . . ?
N1 P1 Zn1 55.49(10) . . ?
N8 P3 N9 122.17(16) . . ?
N8 P3 N3 105.87(16) . . ?
N9 P3 N3 107.59(15) . . ?
N8 P3 N2 107.85(16) . . ?
N9 P3 N2 105.28(15) . . ?
N3 P3 N2 107.34(15) . . ?
N8 P3 Zn5 58.62(11) . . ?
N9 P3 Zn5 153.10(12) . . ?
N3 P3 Zn5 52.95(10) . . ?
N2 P3 Zn5 98.99(10) . . ?
N8 P3 Zn3 153.75(13) . . ?
N9 P3 Zn3 58.84(11) . . ?
N3 P3 Zn3 97.64(11) . . ?
N2 P3 Zn3 52.69(10) . . ?
Zn5 P3 Zn3 134.33(4) . . ?
N8 P3 Zn6 44.51(12) . . ?
N9 P3 Zn6 135.54(11) . . ?
N3 P3 Zn6 116.86(11) . . ?
N2 P3 Zn6 63.37(10) . . ?
Zn5 P3 Zn6 66.57(3) . . ?
Zn3 P3 Zn6 113.79(4) . . ?
N8 P3 Zn4 136.44(12) . . ?
N9 P3 Zn4 43.48(11) . . ?
N3 P3 Zn4 64.17(11) . . ?
N2 P3 Zn4 115.63(11) . . ?
Zn5 P3 Zn4 114.66(4) . . ?
Zn3 P3 Zn4 65.01(3) . . ?
Zn6 P3 Zn4 178.65(4) . . ?
P2 N1 P1 114.58(17) . . ?
P2 N1 Zn1 137.09(16) . . ?
P1 N1 Zn1 86.41(13) . . ?
P2 N1 Zn2 86.76(14) . . ?
P1 N1 Zn2 137.39(17) . . ?
Zn1 N1 Zn2 102.75(12) . . ?
P2 N2 P3 115.58(18) . . ?
P2 N2 Zn3 116.34(16) . . ?
P3 N2 Zn3 89.04(13) . . ?
P1 N3 P3 115.81(19) . . ?
P1 N3 Zn5 116.94(15) . . ?
P3 N3 Zn5 88.82(14) . . ?
C41 N4 P1 121.8(3) . . ?
C41 N4 Zn1 137.3(2) . . ?
P1 N4 Zn1 99.94(16) . . ?
N4 C41 C42 114.8(3) . . ?
C43 C42 C41 114.5(4) . . ?
C43 C42 C44 110.5(4) . . ?
C41 C42 C44 109.1(4) . . ?
C51 N5 P1 115.9(2) . . ?
C51 N5 Zn4 127.1(2) . . ?
P1 N5 Zn4 103.17(15) . . ?
C51 N5 Zn3 111.9(2) . . ?
P1 N5 Zn3 105.47(15) . . ?
Zn4 N5 Zn3 88.76(11) . . ?
N5 C51 C52 113.7(3) . . ?
C51 C52 C54 112.9(3) . . ?
C51 C52 C53 109.2(3) . . ?
C54 C52 C53 109.6(3) . . ?
C61 N6 P2 116.1(2) . . ?
C61 N6 Zn6 125.7(2) . . ?
P2 N6 Zn6 102.61(15) . . ?
C61 N6 Zn5 113.1(2) . . ?
P2 N6 Zn5 105.10(15) . . ?
Zn6 N6 Zn5 89.88(11) . . ?
N6 C61 C62 113.5(3) . . ?
C63 C62 C61 109.9(3) . . ?
C63 C62 C64 110.6(3) . . ?
C61 C62 C64 111.7(3) . . ?
C71 N7 P2 124.0(2) . . ?
C71 N7 Zn2 134.3(2) . . ?
P2 N7 Zn2 100.76(16) . . ?
N7 C71 C72 111.3(3) . . ?
C74 C72 C73 110.6(3) . . ?
C74 C72 C71 111.7(3) . . ?
C73 C72 C71 110.5(3) . . ?
C81 N8 P3 121.7(2) . . ?
C81 N8 Zn6 129.4(2) . . ?
P3 N8 Zn6 102.08(16) . . ?
C81 N8 Zn5 117.6(2) . . ?
P3 N8 Zn5 84.22(13) . . ?
Zn6 N8 Zn5 88.77(11) . . ?
N8 C81 C82 113.2(3) . . ?
C81 C82 C84 112.3(4) . . ?
C81 C82 C83 109.6(3) . . ?
C84 C82 C83 110.9(4) . . ?
C91 N9 P3 118.7(2) . . ?
C91 N9 Zn4 132.6(2) . . ?
P3 N9 Zn4 103.54(15) . . ?
C91 N9 Zn3 116.3(2) . . ?
P3 N9 Zn3 84.00(13) . . ?
Zn4 N9 Zn3 86.97(11) . . ?
N9 C91 C92 114.1(3) . . ?
C94 C92 C91 112.4(4) . . ?
C94 C92 C93 110.6(4) . . ?
C91 C92 C93 109.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 1.920(3) . ?
Zn1 C1 1.943(4) . ?
Zn1 N1 2.231(3) . ?
Zn1 P1 2.7025(10) . ?
C1 C2 1.529(6) . ?
Zn2 N7 1.920(3) . ?
Zn2 C3 1.945(4) . ?
Zn2 N1 2.248(3) . ?
Zn2 P2 2.7236(11) . ?
C3 C4' 1.41(2) . ?
C3 C4 1.438(8) . ?
Zn3 C5 1.971(4) . ?
Zn3 N2 2.132(3) . ?
Zn3 N5 2.179(3) . ?
Zn3 N9 2.306(3) . ?
Zn3 P3 2.6804(11) . ?
Zn3 Zn4 3.0084(8) . ?
C5 C6 1.539(6) . ?
Zn4 C7 1.964(4) . ?
Zn4 N9 2.057(3) . ?
Zn4 N5 2.122(3) . ?
Zn4 P3 2.9069(11) . ?
C7 C8 1.523(6) . ?
Zn5 C9 1.970(4) . ?
Zn5 N3 2.136(3) . ?
Zn5 N6 2.235(3) . ?
Zn5 N8 2.296(3) . ?
Zn5 P3 2.6761(10) . ?
Zn5 Zn6 3.0578(9) . ?
C9 C10 1.510(6) . ?
Zn6 C11 1.964(4) . ?
Zn6 N8 2.069(3) . ?
Zn6 N6 2.091(3) . ?
Zn6 P3 2.8861(11) . ?
C11 C12 1.533(6) . ?
P2 N7 1.606(3) . ?
P2 N2 1.653(3) . ?
P2 N6 1.655(3) . ?
P2 N1 1.670(3) . ?
P1 N4 1.599(3) . ?
P1 N3 1.649(3) . ?
P1 N5 1.653(3) . ?
P1 N1 1.671(3) . ?
P3 N8 1.625(3) . ?
P3 N9 1.628(3) . ?
P3 N3 1.656(3) . ?
P3 N2 1.660(3) . ?
N4 C41 1.462(5) . ?
C41 C42 1.515(6) . ?
C42 C43 1.491(6) . ?
C42 C44 1.544(7) . ?
N5 C51 1.497(5) . ?
C51 C52 1.523(5) . ?
C52 C54 1.531(5) . ?
C52 C53 1.545(5) . ?
N6 C61 1.492(4) . ?
C61 C62 1.529(5) . ?
C62 C63 1.527(5) . ?
C62 C64 1.532(6) . ?
N7 C71 1.462(5) . ?
C71 C72 1.536(5) . ?
C72 C74 1.524(5) . ?
C72 C73 1.533(6) . ?
N8 C81 1.494(5) . ?
C81 C82 1.520(5) . ?
C82 C84 1.522(6) . ?
C82 C83 1.530(6) . ?
N9 C91 1.488(5) . ?
C91 C92 1.501(6) . ?
C92 C94 1.498(7) . ?
C92 C93 1.544(6) . ?
