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#$Date: 2025-04-05 06:02:13 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717716.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_7717716
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         'C60 H144 N18 P6 Zn12, C54 H136 N18 O3 P6 Zn13'
_chemical_formula_sum            'C116 H280 N36 O3 P12 Zn25'
_chemical_formula_weight         4233.63
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 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                90
_cell_angle_beta                 107.425(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.800(5)
_cell_length_b                   13.633(2)
_cell_length_c                   25.325(4)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.56
_cell_volume                     8828(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.2968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22016
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         2.214
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             4364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 1426 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         13852
_refine_ls_number_restraints     2037
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.2406
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0816P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                5190
_reflns_number_total             13852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03004d2.cif
_cod_data_source_block           phil117mx
_cod_depositor_comments
'Adding full bibliography for 7717713--7717716.cif.'
_cod_original_cell_volume        8828(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7717716
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 1.01400(15) 0.9872(3) 0.41999(16) 0.0606(11) Uani 1 1 d D . . . .
C1 C 1.0002(16) 1.1190(17) 0.3836(15) 0.115(15) Uani 1 1 d D U . . .
H1A H 1.033826 1.145701 0.381336 0.138 Uiso 1 1 calc R U . . .
H1B H 0.977347 1.109534 0.345170 0.138 Uiso 1 1 calc R U . . .
C2 C 0.977(2) 1.190(2) 0.409(2) 0.18(2) Uani 1 1 d D U . . .
H2A H 0.971915 1.251258 0.387771 0.266 Uiso 1 1 calc R U . . .
H2B H 0.942679 1.166220 0.410540 0.266 Uiso 1 1 calc R U . . .
H2C H 0.999360 1.202517 0.446836 0.266 Uiso 1 1 calc R U . . .
Zn2 Zn 0.90809(15) 0.8229(3) 0.56526(15) 0.0625(11) Uani 1 1 d D U . . .
C3 C 0.8463(9) 0.793(3) 0.5903(12) 0.080(9) Uani 1 1 d D U . . .
H3A H 0.858831 0.758290 0.626141 0.096 Uiso 1 1 calc R U . . .
H3B H 0.831220 0.856222 0.597364 0.096 Uiso 1 1 calc R U . . .
C4 C 0.8057(14) 0.737(3) 0.5550(15) 0.143(19) Uani 1 1 d D U . . .
H4A H 0.777885 0.727843 0.572305 0.215 Uiso 1 1 calc R U . . .
H4B H 0.791673 0.771318 0.519651 0.215 Uiso 1 1 calc R U . . .
H4C H 0.819408 0.672947 0.548557 0.215 Uiso 1 1 calc R U . . .
Zn3 Zn 1.03033(19) 0.6118(3) 0.42965(19) 0.0763(14) Uani 1 1 d D U . . .
C5 C 1.0436(17) 0.565(2) 0.3606(12) 0.106(12) Uani 1 1 d D U . . .
H5A H 1.018317 0.599309 0.329210 0.127 Uiso 1 1 calc R U . . .
H5B H 1.078873 0.588331 0.361557 0.127 Uiso 1 1 calc R U . . .
C6 C 1.0408(18) 0.463(2) 0.3480(15) 0.133(17) Uani 1 1 d D U . . .
H6A H 1.048256 0.452948 0.312797 0.199 Uiso 1 1 calc R U . . .
H6B H 1.066563 0.427859 0.377498 0.199 Uiso 1 1 calc R U . . .
H6C H 1.005649 0.438903 0.344960 0.199 Uiso 1 1 calc R U . . .
Zn4 Zn 0.84160(16) 0.7880(3) 0.35092(16) 0.0758(13) Uani 1 1 d D . . . .
C7 C 0.7747(11) 0.810(3) 0.2899(11) 0.111(13) Uani 1 1 d D U . . .
H7A H 0.746262 0.804298 0.307232 0.133 Uiso 1 1 calc R U . . .
H7B H 0.775266 0.879258 0.278655 0.133 Uiso 1 1 calc R U . . .
C8 C 0.7582(15) 0.756(3) 0.2409(12) 0.130(17) Uani 1 1 d D U . . .
H8A H 0.724353 0.781151 0.218028 0.195 Uiso 1 1 calc R U . . .
H8B H 0.784009 0.762603 0.220641 0.195 Uiso 1 1 calc R U . . .
H8C H 0.754707 0.686874 0.249512 0.195 Uiso 1 1 calc R U . . .
Zn5 Zn 0.90476(19) 0.6397(3) 0.33466(17) 0.0866(15) Uani 1 1 d D U . . .
C9 C 0.9010(15) 0.534(2) 0.2811(13) 0.110(12) Uani 1 1 d D U . . .
H9A H 0.874114 0.552691 0.246278 0.132 Uiso 0.52(5) 1 calc R U P A 1
H9B H 0.934947 0.532044 0.273142 0.132 Uiso 0.52(5) 1 calc R U P A 1
H9C H 0.912992 0.563512 0.251268 0.132 Uiso 0.48(5) 1 calc R U P A 2
H9D H 0.928115 0.486142 0.300105 0.132 Uiso 0.48(5) 1 calc R U P A 2
C10 C 0.890(3) 0.438(3) 0.295(3) 0.098(14) Uani 0.52(5) 1 d D U P A 1
H10A H 0.888965 0.393375 0.264512 0.148 Uiso 0.52(5) 1 calc R U P A 1
H10B H 0.916475 0.416670 0.328587 0.148 Uiso 0.52(5) 1 calc R U P A 1
H10C H 0.855340 0.437419 0.301588 0.148 Uiso 0.52(5) 1 calc R U P A 1
C10' C 0.857(2) 0.479(5) 0.255(3) 0.098(14) Uani 0.48(5) 1 d D U P A 2
H10D H 0.865796 0.431408 0.229944 0.148 Uiso 0.48(5) 1 calc R U P A 2
H10E H 0.844586 0.444674 0.282245 0.148 Uiso 0.48(5) 1 calc R U P A 2
H10F H 0.829299 0.522884 0.232877 0.148 Uiso 0.48(5) 1 calc R U P A 2
Zn6 Zn 0.85603(19) 1.0114(3) 0.36757(18) 0.0893(15) Uani 1 1 d D U . . .
C11 C 0.8413(16) 1.127(2) 0.3180(15) 0.120(14) Uani 1 1 d D U . . .
H11A H 0.875372 1.155459 0.317973 0.144 Uiso 1 1 calc R U . . .
H11B H 0.823913 1.103550 0.280011 0.144 Uiso 1 1 calc R U . . .
C12 C 0.811(2) 1.205(3) 0.329(2) 0.20(2) Uani 1 1 d D U . . .
H12A H 0.806895 1.256327 0.300903 0.294 Uiso 1 1 calc R U . . .
H12B H 0.775949 1.179887 0.327476 0.294 Uiso 1 1 calc R U . . .
H12C H 0.827693 1.232083 0.365648 0.294 Uiso 1 1 calc R U . . .
P1 P 0.9625(4) 0.8099(7) 0.3863(4) 0.063(2) Uani 1 1 d . U . . .
P2 P 0.9121(4) 0.8858(7) 0.4628(4) 0.055(2) Uani 1 1 d . U . . .
P3 P 0.9191(4) 0.6815(7) 0.4506(4) 0.066(3) Uani 1 1 d . U . . .
N1 N 0.9543(9) 0.8977(18) 0.4268(10) 0.057(6) Uani 1 1 d . U . . .
N2 N 0.9164(10) 0.7785(18) 0.4905(9) 0.063(6) Uani 1 1 d . U . . .
N3 N 0.9624(10) 0.7018(16) 0.4156(10) 0.058(6) Uani 1 1 d . U . . .
N4 N 1.0186(9) 0.8391(15) 0.3772(8) 0.047(6) Uani 1 1 d D U . . .
C41 C 1.0263(12) 0.8247(19) 0.3215(9) 0.061(8) Uani 1 1 d D U . . .
H41A H 0.992303 0.808548 0.294237 0.073 Uiso 1 1 calc R U . . .
H41B H 1.050212 0.768597 0.323282 0.073 Uiso 1 1 calc R U . . .
C42 C 1.0488(14) 0.915(2) 0.3024(11) 0.082(10) Uani 1 1 d D U . . .
H42A H 1.022555 0.968343 0.294846 0.098 Uiso 1 1 calc R U . . .
H42B H 1.079966 0.937211 0.332086 0.098 Uiso 1 1 calc R U . . .
C43 C 1.0638(16) 0.893(3) 0.2507(13) 0.116(14) Uani 1 1 d D U . . .
H43A H 1.078251 0.952768 0.239074 0.175 Uiso 1 1 calc R U . . .
H43B H 1.090152 0.841205 0.258397 0.175 Uiso 1 1 calc R U . . .
H43C H 1.032817 0.872296 0.221207 0.175 Uiso 1 1 calc R U . . .
N5 N 0.9146(9) 0.7962(17) 0.3304(8) 0.061(6) Uani 1 1 d D U . . .
C51 C 0.9053(14) 0.868(2) 0.2841(9) 0.077(9) Uani 1 1 d D U . . .
H51A H 0.936880 0.909522 0.290181 0.093 Uiso 1 1 calc R U . . .
H51B H 0.876024 0.911518 0.285145 0.093 Uiso 1 1 calc R U . . .
C52 C 0.8927(13) 0.822(2) 0.2269(9) 0.074(9) Uani 1 1 d D U . . .
H52A H 0.919087 0.771176 0.226962 0.089 Uiso 1 1 calc R U . . .
H52B H 0.858050 0.789647 0.217778 0.089 Uiso 1 1 calc R U . . .
C53 C 0.8921(13) 0.896(2) 0.1841(11) 0.082(11) Uani 1 1 d D U . . .
H53A H 0.883877 0.864604 0.147787 0.123 Uiso 1 1 calc R U . . .
H53B H 0.865556 0.946147 0.183502 0.123 Uiso 1 1 calc R U . . .
H53C H 0.926540 0.927692 0.192678 0.123 Uiso 1 1 calc R U . . .
N6 N 0.9172(9) 0.9582(14) 0.5146(8) 0.044(6) Uani 1 1 d D U . . .
C61 C 0.8897(12) 1.0527(18) 0.5095(11) 0.065(8) Uani 1 1 d D U . . .
H61A H 0.863967 1.056955 0.472230 0.079 Uiso 1 1 calc R U . . .
H61B H 0.915344 1.106383 0.512751 0.079 Uiso 1 1 calc R U . . .
C62 C 0.8617(13) 1.067(2) 0.5524(13) 0.080(10) Uani 1 1 d D U . . .
H62A H 0.838797 1.010338 0.551837 0.095 Uiso 1 1 calc R U . . .
H62B H 0.887853 1.070537 0.589449 0.095 Uiso 1 1 calc R U . . .
C63 C 0.8297(15) 1.158(2) 0.5432(16) 0.117(14) Uani 1 1 d D U . . .
H63A H 0.812413 1.164159 0.572080 0.175 Uiso 1 1 calc R U . . .
H63B H 0.852275 1.215184 0.544479 0.175 Uiso 1 1 calc R U . . .
H63C H 0.803203 1.154964 0.506854 0.175 Uiso 1 1 calc R U . . .
N7 N 0.8539(8) 0.8979(17) 0.4156(9) 0.053(5) Uani 1 1 d D U . . .
C71 C 0.8068(10) 0.891(2) 0.4357(13) 0.075(9) Uani 1 1 d D U . . .
H71A H 0.794526 0.822374 0.432027 0.090 Uiso 1 1 calc R U . . .
H71B H 0.817656 0.907626 0.475654 0.090 Uiso 1 1 calc R U . . .
C72 C 0.7615(11) 0.956(3) 0.4069(15) 0.099(11) Uani 1 1 d D U . . .
H72A H 0.772743 1.025028 0.413173 0.118 Uiso 1 1 calc R U . . .
H72B H 0.752130 0.943127 0.366640 0.118 Uiso 1 1 calc R U . . .
C73 C 0.7136(11) 0.942(3) 0.4250(15) 0.125(16) Uani 1 1 d D U . . .
H73A H 0.686134 0.986813 0.404188 0.188 Uiso 1 1 calc R U . . .
H73B H 0.701396 0.874204 0.418012 0.188 Uiso 1 1 calc R U . . .
H73C H 0.722050 0.956270 0.464639 0.188 Uiso 1 1 calc R U . . .
N8 N 0.9339(11) 0.5873(15) 0.4901(10) 0.069(7) Uani 1 1 d D U . . .
C81 C 0.9292(14) 0.4901(18) 0.4628(12) 0.086(9) Uani 1 1 d D U . . .
H81A H 0.957639 0.482973 0.445589 0.103 Uiso 0.56(3) 1 calc R U P B 1
H81B H 0.895517 0.487073 0.432934 0.103 Uiso 0.56(3) 1 calc R U P B 1
H81C H 0.964783 0.464547 0.467219 0.103 Uiso 0.44(3) 1 calc R U P B 2
H81D H 0.911743 0.498922 0.422712 0.103 Uiso 0.44(3) 1 calc R U P B 2
C82 C 0.932(2) 0.405(3) 0.502(2) 0.098(11) Uani 0.56(3) 1 d D U P B 1
H82A H 0.942953 0.345031 0.487142 0.117 Uiso 0.56(3) 1 calc R U P B 1
H82B H 0.958183 0.419773 0.538354 0.117 Uiso 0.56(3) 1 calc R U P B 1
C83 C 0.880(2) 0.389(4) 0.511(3) 0.102(13) Uani 0.56(3) 1 d D U P B 1
H83A H 0.882029 0.334059 0.536544 0.152 Uiso 0.56(3) 1 calc R U P B 1
H83B H 0.869075 0.448372 0.526513 0.152 Uiso 0.56(3) 1 calc R U P B 1
H83C H 0.853871 0.373759 0.475389 0.152 Uiso 0.56(3) 1 calc R U P B 1
C82' C 0.899(4) 0.415(4) 0.485(3) 0.098(11) Uani 0.44(3) 1 d D U P B 2
H82C H 0.921243 0.393614 0.521655 0.117 Uiso 0.44(3) 1 calc R U P B 2
H82D H 0.867619 0.446302 0.489206 0.117 Uiso 0.44(3) 1 calc R U P B 2
C83' C 0.883(3) 0.326(4) 0.449(3) 0.102(13) Uani 0.44(3) 1 d D U P B 2
H83D H 0.864030 0.281698 0.466731 0.152 Uiso 0.44(3) 1 calc R U P B 2
H83E H 0.860447 0.345913 0.412821 0.152 Uiso 0.44(3) 1 calc R U P B 2
H83F H 0.914195 0.293103 0.445345 0.152 Uiso 0.44(3) 1 calc R U P B 2
N9 N 0.8666(9) 0.6645(18) 0.3972(10) 0.069(6) Uani 1 1 d D U . . .
C91 C 0.8218(13) 0.609(3) 0.4079(13) 0.105(11) Uani 1 1 d D U . . .
H91A H 0.834920 0.573080 0.443211 0.127 Uiso 1 1 calc R U . . .
H91B H 0.795280 0.656867 0.411861 0.127 Uiso 1 1 calc R U . . .
C92 C 0.7963(14) 0.538(3) 0.3626(14) 0.115(13) Uani 1 1 d D U . . .
H92A H 0.784610 0.573773 0.326952 0.138 Uiso 1 1 calc R U . . .
H92B H 0.822480 0.488737 0.359673 0.138 Uiso 1 1 calc R U . . .
C93 C 0.7503(13) 0.486(3) 0.3717(16) 0.122(15) Uani 1 1 d D U . . .
H93A H 0.735400 0.440601 0.340869 0.182 Uiso 1 1 calc R U . . .
H93B H 0.761624 0.448825 0.406386 0.182 Uiso 1 1 calc R U . . .
H93C H 0.723725 0.533928 0.373640 0.182 Uiso 1 1 calc R U . . .
Zn11 Zn 0.46373(15) 0.8749(2) 0.04184(15) 0.0478(10) Uani 1 1 d . U . . .
Zn12 Zn 0.500000 0.6674(3) 0.000000 0.0403(12) Uani 1 2 d S TU P . .
O1 O 0.500000 0.9549(18) 0.000000 0.052(6) Uani 1 2 d S TU P . .
O2 O 0.4608(7) 0.7294(12) 0.0450(7) 0.043(4) Uani 1 1 d . U . . .
Zn13 Zn 0.56296(15) 1.0327(2) 0.03832(15) 0.0564(11) Uani 1 1 d D U . . .
C21 C 0.5756(13) 1.1754(14) 0.0432(14) 0.093(10) Uani 1 1 d D U . . .
H21A H 0.578359 1.196510 0.006795 0.111 Uiso 0.72(4) 1 calc R U P C 1
H21B H 0.543600 1.206242 0.047445 0.111 Uiso 0.72(4) 1 calc R U P C 1
H21C H 0.541176 1.208489 0.031905 0.111 Uiso 0.28(4) 1 calc R U P C 2
H21D H 0.592424 1.191712 0.082687 0.111 Uiso 0.28(4) 1 calc R U P C 2
C22 C 0.6179(17) 1.218(3) 0.0833(19) 0.102(14) Uani 0.72(4) 1 d D U P C 1
H22A H 0.616923 1.289232 0.078423 0.154 Uiso 0.72(4) 1 calc R U P C 1
H22B H 0.615683 1.201963 0.120274 0.154 Uiso 0.72(4) 1 calc R U P C 1
H22C H 0.650727 1.192152 0.079290 0.154 Uiso 0.72(4) 1 calc R U P C 1
C22' C 0.606(5) 1.217(5) 0.013(5) 0.102(14) Uani 0.28(4) 1 d D U P C 2
H22D H 0.609052 1.288175 0.019174 0.154 Uiso 0.28(4) 1 calc R U P C 2
H22E H 0.641220 1.187958 0.024111 0.154 Uiso 0.28(4) 1 calc R U P C 2
H22F H 0.589706 1.204822 -0.026934 0.154 Uiso 0.28(4) 1 calc R U P C 2
Zn14 Zn 0.48594(15) 0.7233(2) 0.12631(14) 0.0525(10) Uani 1 1 d D U . . .
C23 C 0.4614(12) 0.662(2) 0.1854(11) 0.074(9) Uani 1 1 d D U . . .
H23A H 0.436897 0.608802 0.168368 0.089 Uiso 1 1 calc R U . . .
H23B H 0.492016 0.631631 0.212473 0.089 Uiso 1 1 calc R U . . .
C24 C 0.4363(17) 0.724(3) 0.2152(16) 0.124(16) Uani 1 1 d D U . . .
H24A H 0.426283 0.684568 0.242871 0.185 Uiso 1 1 calc R U . . .
H24B H 0.460346 0.775838 0.233762 0.185 Uiso 1 1 calc R U . . .
H24C H 0.404981 0.752908 0.189461 0.185 Uiso 1 1 calc R U . . .
Zn15 Zn 0.60490(14) 0.6580(2) -0.00935(14) 0.0483(9) Uani 1 1 d D U . . .
C25 C 0.6519(13) 0.5798(18) -0.0398(13) 0.072(9) Uani 1 1 d D U . . .
H25A H 0.636502 0.577157 -0.080535 0.086 Uiso 1 1 calc R U . . .
H25B H 0.685651 0.614925 -0.031936 0.086 Uiso 1 1 calc R U . . .
C26 C 0.6623(16) 0.4819(19) -0.0198(15) 0.123(16) Uani 1 1 d D U . . .
H26A H 0.685854 0.450230 -0.037651 0.185 Uiso 1 1 calc R U . . .
H26B H 0.678702 0.482995 0.020332 0.185 Uiso 1 1 calc R U . . .
H26C H 0.629388 0.445101 -0.028430 0.185 Uiso 1 1 calc R U . . .
Zn16 Zn 0.72737(19) 0.7757(3) 0.0944(2) 0.0972(16) Uani 1 1 d D U . . .
C27 C 0.7813(12) 0.680(2) 0.0910(16) 0.100(11) Uani 1 1 d D U . . .
H27A H 0.805716 0.671865 0.128803 0.120 Uiso 1 1 calc R U . . .
H27B H 0.764077 0.615807 0.079704 0.120 Uiso 1 1 calc R U . . .
C28 C 0.8111(16) 0.703(2) 0.0550(19) 0.143(18) Uani 1 1 d D U . . .
H28A H 0.836559 0.650405 0.056572 0.214 Uiso 1 1 calc R U . . .
H28B H 0.787734 0.708667 0.017034 0.214 Uiso 1 1 calc R U . . .
H28C H 0.829508 0.764907 0.066293 0.214 Uiso 1 1 calc R U . . .
Zn17 Zn 0.62043(19) 0.6704(4) 0.21322(17) 0.0897(15) Uani 1 1 d D U . . .
C29 C 0.6174(18) 0.674(3) 0.2895(9) 0.129(14) Uani 1 1 d D U . . .
H29A H 0.589223 0.628866 0.291317 0.155 Uiso 1 1 calc R U . . .
H29B H 0.650588 0.645628 0.312940 0.155 Uiso 1 1 calc R U . . .
C30 C 0.610(2) 0.760(3) 0.3157(16) 0.20(2) Uani 1 1 d D U . . .
H30A H 0.609599 0.745513 0.353471 0.302 Uiso 1 1 calc R U . . .
H30B H 0.638076 0.806709 0.316876 0.302 Uiso 1 1 calc R U . . .
H30C H 0.576182 0.789802 0.295066 0.302 Uiso 1 1 calc R U . . .
P11 P 0.6316(4) 0.8712(6) 0.0644(4) 0.056(2) Uani 1 1 d . U . . .
P12 P 0.5655(4) 0.8644(6) 0.1378(4) 0.058(2) Uani 1 1 d . U . . .
P13 P 0.6023(3) 0.6795(6) 0.1003(3) 0.051(2) Uani 1 1 d . U . . .
N11 N 0.5949(9) 0.9166(16) 0.0974(9) 0.049(5) Uani 1 1 d . U . . .
N12 N 0.5699(9) 0.7448(16) 0.1348(9) 0.047(5) Uani 1 1 d . U . . .
N13 N 0.6312(9) 0.7502(14) 0.0628(9) 0.047(5) Uani 1 1 d . U . . .
N14 N 0.6091(9) 0.9203(15) 0.0040(9) 0.051(6) Uani 1 1 d D U . . .
C141 C 0.6451(12) 0.9391(19) -0.0291(12) 0.064(8) Uani 1 1 d D U . . .
H14A H 0.679300 0.958316 -0.003066 0.077 Uiso 1 1 calc R U . . .
H14B H 0.631616 0.996692 -0.052859 0.077 Uiso 1 1 calc R U . . .
C142 C 0.6553(12) 0.8598(18) -0.0655(13) 0.068(9) Uani 1 1 d D U . . .
H14C H 0.670128 0.802623 -0.041943 0.081 Uiso 1 1 calc R U . . .
H14D H 0.621284 0.839142 -0.091329 0.081 Uiso 1 1 calc R U . . .
C143 C 0.6908(14) 0.885(2) -0.0985(15) 0.105(13) Uani 1 1 d D U . . .
H14E H 0.694670 0.828537 -0.120637 0.158 Uiso 1 1 calc R U . . .
H14F H 0.676112 0.940455 -0.123032 0.158 Uiso 1 1 calc R U . . .
H14G H 0.725108 0.903822 -0.073492 0.158 Uiso 1 1 calc R U . . .
N15 N 0.6929(9) 0.8958(15) 0.0941(10) 0.060(6) Uani 1 1 d D U . . .
C151 C 0.7073(11) 0.9986(17) 0.1100(14) 0.084(10) Uani 1 1 d D U . . .
H15A H 0.682545 1.025184 0.128667 0.101 Uiso 1 1 calc R U . . .
H15B H 0.703187 1.037661 0.076035 0.101 Uiso 1 1 calc R U . . .
C152 C 0.7615(12) 1.012(2) 0.1473(17) 0.120(14) Uani 1 1 d D U . . .
H15C H 0.763949 0.982815 0.183861 0.144 Uiso 1 1 calc R U . . .
H15D H 0.785891 0.975366 0.131800 0.144 Uiso 1 1 calc R U . . .
C153 C 0.7778(13) 1.1158(19) 0.1548(14) 0.095(12) Uani 1 1 d D U . . .
H15E H 0.813635 1.120021 0.179619 0.142 Uiso 1 1 calc R U . . .
H15F H 0.776198 1.144449 0.118853 0.142 Uiso 1 1 calc R U . . .
H15G H 0.754245 1.151902 0.170938 0.142 Uiso 1 1 calc R U . . .
N16 N 0.5045(9) 0.8833(15) 0.1260(9) 0.055(5) Uani 1 1 d D U . . .
C161 C 0.4842(12) 0.9614(15) 0.1550(11) 0.056(8) Uani 1 1 d D U . . .
H16A H 0.505393 0.961926 0.194468 0.067 Uiso 1 1 calc R U . . .
H16B H 0.447797 0.944958 0.153509 0.067 Uiso 1 1 calc R U . . .
C162 C 0.4849(12) 1.0628(15) 0.1315(11) 0.057(8) Uani 1 1 d D U . . .
H16C H 0.521128 1.079623 0.132693 0.068 Uiso 1 1 calc R U . . .
H16D H 0.463104 1.063226 0.092293 0.068 Uiso 1 1 calc R U . . .
C163 C 0.4647(13) 1.1391(17) 0.1628(14) 0.084(11) Uani 1 1 d D U . . .
H16E H 0.465857 1.203657 0.146193 0.125 Uiso 1 1 calc R U . . .
H16F H 0.428590 1.123483 0.161115 0.125 Uiso 1 1 calc R U . . .
H16G H 0.486603 1.139876 0.201507 0.125 Uiso 1 1 calc R U . . .
N17 N 0.5950(10) 0.908(2) 0.1987(11) 0.081(8) Uani 1 1 d D U . . .
H17 H 0.583449 0.887384 0.225923 0.097 Uiso 1 1 calc R U . . .
C171 C 0.6390(13) 0.977(3) 0.2133(15) 0.113(13) Uani 1 1 d D U . . .
H17A H 0.642602 1.006006 0.178864 0.136 Uiso 1 1 calc R U . . .
H17B H 0.671520 0.939885 0.231198 0.136 Uiso 1 1 calc R U . . .
C172 C 0.6334(18) 1.056(3) 0.251(2) 0.192(19) Uani 1 1 d D U . . .
H17C H 0.599925 1.090490 0.233273 0.231 Uiso 1 1 calc R U . . .
H17D H 0.630929 1.026318 0.285419 0.231 Uiso 1 1 calc R U . . .
C173 C 0.6751(19) 1.130(3) 0.265(2) 0.22(3) Uani 1 1 d D U . . .
H17E H 0.667146 1.179071 0.290135 0.330 Uiso 1 1 calc R U . . .
H17F H 0.708472 1.098502 0.283970 0.330 Uiso 1 1 calc R U . . .
H17G H 0.677355 1.162907 0.231635 0.330 Uiso 1 1 calc R U . . .
N18 N 0.5662(8) 0.6046(13) 0.0521(9) 0.042(5) Uani 1 1 d D U . . .
C181 C 0.5564(10) 0.4994(15) 0.0643(12) 0.052(7) Uani 1 1 d D U . . .
H18A H 0.548324 0.461668 0.029388 0.062 Uiso 1 1 calc R U . . .
H18B H 0.589042 0.472244 0.089714 0.062 Uiso 1 1 calc R U . . .
C182 C 0.5130(10) 0.4829(16) 0.0896(11) 0.046(7) Uani 1 1 d D U . . .
H18C H 0.523230 0.513480 0.126768 0.055 Uiso 1 1 calc R U . . .
H18D H 0.481485 0.517626 0.066754 0.055 Uiso 1 1 calc R U . . .
C183 C 0.4988(13) 0.3787(17) 0.0954(12) 0.076(10) Uani 1 1 d D U . . .
H18E H 0.470292 0.376053 0.112185 0.114 Uiso 1 1 calc R U . . .
H18F H 0.487407 0.347793 0.058760 0.114 Uiso 1 1 calc R U . . .
H18G H 0.529272 0.343635 0.118947 0.114 Uiso 1 1 calc R U . . .
N19 N 0.6434(8) 0.6232(14) 0.1522(9) 0.049(5) Uani 1 1 d D U . . .
C191 C 0.6829(11) 0.5510(18) 0.1505(11) 0.063(8) Uani 1 1 d D U . . .
H19A H 0.717401 0.583665 0.159055 0.076 Uiso 1 1 calc R U . . .
H19B H 0.674555 0.523514 0.112681 0.076 Uiso 1 1 calc R U . . .
C192 C 0.6861(14) 0.467(2) 0.1917(14) 0.102(12) Uani 1 1 d D U . . .
H19C H 0.695091 0.495249 0.229522 0.123 Uiso 1 1 calc R U . . .
H19D H 0.651180 0.436461 0.183717 0.123 Uiso 1 1 calc R U . . .
C193 C 0.7249(15) 0.391(3) 0.1903(15) 0.128(16) Uani 1 1 d D U . . .
H19E H 0.724851 0.340069 0.217612 0.192 Uiso 1 1 calc R U . . .
H19F H 0.715781 0.361805 0.153317 0.192 Uiso 1 1 calc R U . . .
H19G H 0.759741 0.420659 0.199174 0.192 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'
O O 0.0106 0.0060 '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
C1 Zn1 N1 121.9(14) . . ?
C1 Zn1 N6 121.7(13) . 2_756 ?
N1 Zn1 N6 109.9(9) . 2_756 ?
C1 Zn1 N4 126.6(12) . . ?
N1 Zn1 N4 71.0(8) . . ?
N6 Zn1 N4 92.7(8) 2_756 . ?
C1 Zn1 P1 129.1(12) . . ?
N1 Zn1 P1 35.5(7) . . ?
N6 Zn1 P1 108.3(6) 2_756 . ?
N4 Zn1 P1 36.0(5) . . ?
C1 Zn1 Zn2 138.7(11) . 2_756 ?
N1 Zn1 Zn2 94.4(7) . 2_756 ?
N6 Zn1 Zn2 49.7(6) 2_756 2_756 ?
N4 Zn1 Zn2 43.6(6) . 2_756 ?
P1 Zn1 Zn2 69.8(2) . 2_756 ?
C2 C1 Zn1 117(2) . . ?
C3 Zn2 N2 124.3(11) . . ?
C3 Zn2 N4 120.1(10) . 2_756 ?
N2 Zn2 N4 109.6(9) . 2_756 ?
C3 Zn2 N6 125.5(12) . . ?
N2 Zn2 N6 70.4(8) . . ?
N4 Zn2 N6 94.0(8) 2_756 . ?
C3 Zn2 P2 129.3(9) . . ?
N2 Zn2 P2 35.4(7) . . ?
N4 Zn2 P2 109.3(6) 2_756 . ?
N6 Zn2 P2 35.7(5) . . ?
C3 Zn2 Zn1 136.7(9) . 2_756 ?
N2 Zn2 Zn1 94.1(7) . 2_756 ?
N4 Zn2 Zn1 50.1(6) 2_756 2_756 ?
N6 Zn2 Zn1 44.5(6) . 2_756 ?
P2 Zn2 Zn1 70.4(2) . 2_756 ?
C4 C3 Zn2 118(2) . . ?
C5 Zn3 N8 133.1(14) . 2_756 ?
C5 Zn3 N3 113.8(14) . . ?
N8 Zn3 N3 113.0(9) 2_756 . ?
C6 C5 Zn3 120(2) . . ?
C7 Zn4 N9 128.8(14) . . ?
C7 Zn4 N7 112.2(11) . . ?
N9 Zn4 N7 100.7(9) . . ?
C7 Zn4 N5 117.9(12) . . ?
N9 Zn4 N5 90.9(9) . . ?
N7 Zn4 N5 101.5(8) . . ?
C7 Zn4 Zn5 116.2(9) . . ?
N9 Zn4 Zn5 50.9(7) . . ?
N7 Zn4 Zn5 131.3(6) . . ?
N5 Zn4 Zn5 50.4(6) . . ?
C7 Zn4 Zn6 90.3(11) . . ?
N9 Zn4 Zn6 136.8(7) . . ?
N7 Zn4 Zn6 39.7(6) . . ?
N5 Zn4 Zn6 84.1(6) . . ?
Zn5 Zn4 Zn6 133.66(19) . . ?
C8 C7 Zn4 125(2) . . ?
C9 Zn5 N9 133.4(12) . . ?
C9 Zn5 N5 132.3(13) . . ?
N9 Zn5 N5 88.5(9) . . ?
C9 Zn5 N3 139.5(14) . . ?
N9 Zn5 N3 68.4(8) . . ?
N5 Zn5 N3 68.0(8) . . ?
C9 Zn5 Zn4 137.6(12) . . ?
N9 Zn5 Zn4 47.5(7) . . ?
N5 Zn5 Zn4 50.9(6) . . ?
N3 Zn5 Zn4 82.9(6) . . ?
C9 Zn5 P1 144.7(11) . . ?
N9 Zn5 P1 81.3(6) . . ?
N5 Zn5 P1 33.6(6) . . ?
N3 Zn5 P1 35.0(6) . . ?
Zn4 Zn5 P1 67.0(2) . . ?
C9 Zn5 P3 144.0(12) . . ?
N9 Zn5 P3 34.2(7) . . ?
N5 Zn5 P3 82.8(6) . . ?
N3 Zn5 P3 35.4(6) . . ?
Zn4 Zn5 P3 66.7(2) . . ?
P1 Zn5 P3 59.4(2) . . ?
C10' C9 Zn5 126(3) . . ?
C10 C9 Zn5 119(3) . . ?
N7 Zn6 C11 167.2(14) . . ?
N7 Zn6 Zn4 44.4(6) . . ?
C11 Zn6 Zn4 135.0(13) . . ?
C12 C11 Zn6 119(2) . . ?
N5 P1 N1 114.5(14) . . ?
N5 P1 N4 115.3(11) . . ?
N1 P1 N4 102.3(12) . . ?
N5 P1 N3 100.6(13) . . ?
N1 P1 N3 110.7(12) . . ?
N4 P1 N3 113.9(13) . . ?
N5 P1 Zn1 124.1(9) . . ?
N1 P1 Zn1 47.1(8) . . ?
N4 P1 Zn1 56.0(7) . . ?
N3 P1 Zn1 134.8(10) . . ?
N5 P1 Zn5 47.9(8) . . ?
N1 P1 Zn5 136.2(9) . . ?
N4 P1 Zn5 121.5(8) . . ?
N3 P1 Zn5 53.9(9) . . ?
Zn1 P1 Zn5 171.2(4) . . ?
N2 P2 N6 102.9(11) . . ?
N2 P2 N1 110.9(14) . . ?
N6 P2 N1 118.7(13) . . ?
N2 P2 N7 109.4(13) . . ?
N6 P2 N7 110.9(12) . . ?
N1 P2 N7 104.0(12) . . ?
N2 P2 Zn2 47.8(8) . . ?
N6 P2 Zn2 56.3(8) . . ?
N1 P2 Zn2 140.4(10) . . ?
N7 P2 Zn2 114.4(8) . . ?
N8 P3 N9 112.9(13) . . ?
N8 P3 N2 107.6(13) . . ?
N9 P3 N2 115.1(14) . . ?
N8 P3 N3 112.3(14) . . ?
N9 P3 N3 98.3(12) . . ?
N2 P3 N3 110.4(12) . . ?
N8 P3 Zn5 114.0(10) . . ?
N9 P3 Zn5 47.2(8) . . ?
N2 P3 Zn5 138.4(10) . . ?
N3 P3 Zn5 53.3(9) . . ?
P1 N1 P2 121.0(15) . . ?
P1 N1 Zn1 97.3(11) . . ?
P2 N1 Zn1 141.1(14) . . ?
P2 N2 P3 117.6(14) . . ?
P2 N2 Zn2 96.9(12) . . ?
P3 N2 Zn2 145.1(15) . . ?
P1 N3 P3 118.5(15) . . ?
P1 N3 Zn3 118.2(13) . . ?
P3 N3 Zn3 120.5(13) . . ?
P1 N3 Zn5 91.1(11) . . ?
P3 N3 Zn5 91.3(11) . . ?
Zn3 N3 Zn5 104.2(9) . . ?
C41 N4 P1 119.5(17) . . ?
C41 N4 Zn2 106.2(17) . 2_756 ?
P1 N4 Zn2 126.1(11) . 2_756 ?
C41 N4 Zn1 126.7(14) . . ?
P1 N4 Zn1 88.0(9) . . ?
Zn2 N4 Zn1 86.3(7) 2_756 . ?
N4 C41 C42 112.1(18) . . ?
C43 C42 C41 111(2) . . ?
C51 N5 P1 121.1(18) . . ?
C51 N5 Zn5 134.1(16) . . ?
P1 N5 Zn5 98.5(11) . . ?
C51 N5 Zn4 105.8(18) . . ?
P1 N5 Zn4 109.4(11) . . ?
Zn5 N5 Zn4 78.7(7) . . ?
N5 C51 C52 114(2) . . ?
C53 C52 C51 111(2) . . ?
C61 N6 P2 123.0(18) . . ?
C61 N6 Zn1 101.7(17) . 2_756 ?
P2 N6 Zn1 126.3(11) . 2_756 ?
C61 N6 Zn2 128.1(15) . . ?
P2 N6 Zn2 88.0(9) . . ?
Zn1 N6 Zn2 85.8(7) 2_756 . ?
N6 C61 C62 113.4(19) . . ?
C63 C62 C61 113(2) . . ?
C71 N7 P2 116.9(18) . . ?
C71 N7 Zn6 115.9(17) . . ?
P2 N7 Zn6 109.0(11) . . ?
C71 N7 Zn4 105.2(18) . . ?
P2 N7 Zn4 111.9(11) . . ?
Zn6 N7 Zn4 95.9(9) . . ?
C72 C71 N7 116(2) . . ?
C73 C72 C71 115(2) . . ?
C81 N8 P3 117(2) . . ?
C81 N8 Zn3 124.8(19) . 2_756 ?
P3 N8 Zn3 117.0(12) . 2_756 ?
N8 C81 C82' 115(2) . . ?
N8 C81 C82 113(2) . . ?
C83 C82 C81 110(3) . . ?
C83' C82' C81 115(3) . . ?
C91 N9 P3 117(2) . . ?
C91 N9 Zn4 112(2) . . ?
P3 N9 Zn4 114.0(12) . . ?
C91 N9 Zn5 129.2(17) . . ?
P3 N9 Zn5 98.5(11) . . ?
Zn4 N9 Zn5 81.6(8) . . ?
C92 C91 N9 113(2) . . ?
C93 C92 C91 113(2) . . ?
O1 Zn11 O2 127.3(8) . . ?
O1 Zn11 N14 93.9(6) . 2_655 ?
O2 Zn11 N14 106.4(8) . 2_655 ?
O1 Zn11 N16 109.2(7) . . ?
O2 Zn11 N16 91.6(8) . . ?
N14 Zn11 N16 133.0(9) 2_655 . ?
O1 Zn11 Zn13 43.1(4) . 2_655 ?
O2 Zn11 Zn13 139.9(5) . 2_655 ?
N14 Zn11 Zn13 52.0(6) 2_655 2_655 ?
N16 Zn11 Zn13 128.3(6) . 2_655 ?
O1 Zn11 Zn14 139.9(4) . . ?
O2 Zn11 Zn14 42.4(5) . . ?
N14 Zn11 Zn14 125.7(6) 2_655 . ?
N16 Zn11 Zn14 50.0(6) . . ?
Zn13 Zn11 Zn14 176.00(17) 2_655 . ?
O2 Zn12 O2 128.8(10) . 2_655 ?
O2 Zn12 N18 92.5(7) . 2_655 ?
O2 Zn12 N18 108.4(8) 2_655 2_655 ?
O2 Zn12 N18 108.4(8) . . ?
O2 Zn12 N18 92.5(7) 2_655 . ?
N18 Zn12 N18 130.8(11) 2_655 . ?
O2 Zn12 Zn15 42.9(5) . 2_655 ?
O2 Zn12 Zn15 140.4(5) 2_655 2_655 ?
N18 Zn12 Zn15 50.3(6) 2_655 2_655 ?
N18 Zn12 Zn15 127.1(6) . 2_655 ?
O2 Zn12 Zn15 140.4(5) . . ?
O2 Zn12 Zn15 42.9(5) 2_655 . ?
N18 Zn12 Zn15 127.1(6) 2_655 . ?
N18 Zn12 Zn15 50.3(6) . . ?
Zn15 Zn12 Zn15 175.0(2) 2_655 . ?
Zn11 O1 Zn11 112.8(12) 2_655 . ?
Zn11 O1 Zn13 94.28(15) 2_655 . ?
Zn11 O1 Zn13 121.19(15) . . ?
Zn11 O1 Zn13 121.18(15) 2_655 2_655 ?
Zn11 O1 Zn13 94.28(15) . 2_655 ?
Zn13 O1 Zn13 115.3(12) . 2_655 ?
Zn12 O2 Zn14 121.1(9) . . ?
Zn12 O2 Zn15 94.7(7) . 2_655 ?
Zn14 O2 Zn15 115.8(8) . 2_655 ?
Zn12 O2 Zn11 111.9(8) . . ?
Zn14 O2 Zn11 94.5(7) . . ?
Zn15 O2 Zn11 120.8(9) 2_655 . ?
C21 Zn13 O1 131.6(11) . . ?
C21 Zn13 N11 130.6(11) . . ?
O1 Zn13 N11 92.8(8) . . ?
C21 Zn13 N14 125.4(12) . . ?
O1 Zn13 N14 86.2(7) . . ?
N11 Zn13 N14 68.2(8) . . ?
C21 Zn13 P11 131.9(10) . . ?
O1 Zn13 P11 95.5(6) . . ?
N11 Zn13 P11 34.3(6) . . ?
N14 Zn13 P11 34.9(6) . . ?
C21 Zn13 Zn11 141.1(10) . 2_655 ?
O1 Zn13 Zn11 42.6(4) . 2_655 ?
N11 Zn13 Zn11 84.6(5) . 2_655 ?
N14 Zn13 Zn11 44.5(6) . 2_655 ?
P11 Zn13 Zn11 65.9(2) . 2_655 ?
C22 C21 Zn13 123(2) . . ?
C22' C21 Zn13 119(3) . . ?
O2 Zn14 C23 136.0(11) . . ?
O2 Zn14 N12 96.6(8) . . ?
C23 Zn14 N12 122.5(11) . . ?
O2 Zn14 N16 87.8(8) . . ?
C23 Zn14 N16 122.3(11) . . ?
N12 Zn14 N16 69.6(8) . . ?
O2 Zn14 P12 95.2(5) . . ?
C23 Zn14 P12 128.1(10) . . ?
N12 Zn14 P12 35.5(6) . . ?
N16 Zn14 P12 34.3(6) . . ?
O2 Zn14 Zn11 43.0(5) . . ?
C23 Zn14 Zn11 144.2(9) . . ?
N12 Zn14 Zn11 87.5(6) . . ?
N16 Zn14 Zn11 45.6(6) . . ?
P12 Zn14 Zn11 64.7(2) . . ?
C24 C23 Zn14 118(2) . . ?
C25 Zn15 O2 132.2(11) . 2_655 ?
C25 Zn15 N13 124.1(12) . . ?
O2 Zn15 N13 97.0(7) 2_655 . ?
C25 Zn15 N18 125.4(9) . . ?
O2 Zn15 N18 86.7(7) 2_655 . ?
N13 Zn15 N18 72.7(8) . . ?
C25 Zn15 P13 130.5(9) . . ?
O2 Zn15 P13 96.8(5) 2_655 . ?
N13 Zn15 P13 37.0(6) . . ?
N18 Zn15 P13 36.2(6) . . ?
C25 Zn15 Zn12 143.6(10) . . ?
O2 Zn15 Zn12 42.4(5) 2_655 . ?
N13 Zn15 Zn12 89.1(6) . . ?
N18 Zn15 Zn12 44.9(6) . . ?
P13 Zn15 Zn12 66.62(19) . . ?
C26 C25 Zn15 116.5(19) . . ?
N15 Zn16 C27 160.8(12) . . ?
N15 Zn16 N13 70.1(8) . . ?
C27 Zn16 N13 126.7(12) . . ?
N15 Zn16 P11 34.5(7) . . ?
C27 Zn16 P11 158.6(12) . . ?
N13 Zn16 P11 36.0(5) . . ?
C28 C27 Zn16 116(2) . . ?
N19 Zn17 C29 156.0(13) . . ?
N19 Zn17 N12 72.5(8) . . ?
C29 Zn17 N12 131.1(14) . . ?
N19 Zn17 P13 35.5(6) . . ?
C29 Zn17 P13 167.3(13) . . ?
N12 Zn17 P13 37.0(6) . . ?
C30 C29 Zn17 123(3) . . ?
N11 P11 N14 102.9(12) . . ?
N11 P11 N15 112.0(12) . . ?
N14 P11 N15 113.1(13) . . ?
N11 P11 N13 113.7(13) . . ?
N14 P11 N13 113.2(12) . . ?
N15 P11 N13 102.4(12) . . ?
N11 P11 Zn16 134.8(9) . . ?
N14 P11 Zn16 120.4(9) . . ?
N15 P11 Zn16 41.0(8) . . ?
N13 P11 Zn16 62.3(9) . . ?
N11 P11 Zn13 50.0(9) . . ?
N14 P11 Zn13 54.6(8) . . ?
N15 P11 Zn13 116.5(8) . . ?
N13 P11 Zn13 141.0(10) . . ?
Zn16 P11 Zn13 156.4(4) . . ?
N16 P12 N17 107.5(13) . . ?
N16 P12 N11 118.3(12) . . ?
N17 P12 N11 104.5(13) . . ?
N16 P12 N12 103.7(12) . . ?
N17 P12 N12 112.6(14) . . ?
N11 P12 N12 110.5(12) . . ?
N16 P12 Zn14 52.3(8) . . ?
N17 P12 Zn14 119.0(10) . . ?
N11 P12 Zn14 136.5(8) . . ?
N12 P12 Zn14 51.7(9) . . ?
N19 P13 N18 114.0(11) . . ?
N19 P13 N12 99.2(11) . . ?
N18 P13 N12 115.7(12) . . ?
N19 P13 N13 114.1(12) . . ?
N18 P13 N13 101.7(11) . . ?
N12 P13 N13 112.9(11) . . ?
N19 P13 Zn17 43.6(8) . . ?
N18 P13 Zn17 128.1(8) . . ?
N12 P13 Zn17 55.7(8) . . ?
N13 P13 Zn17 129.7(9) . . ?
N19 P13 Zn15 122.5(9) . . ?
N18 P13 Zn15 52.6(7) . . ?
N12 P13 Zn15 138.2(9) . . ?
N13 P13 Zn15 49.9(8) . . ?
Zn17 P13 Zn15 166.0(4) . . ?
P11 N11 P12 130.5(15) . . ?
P11 N11 Zn13 95.7(12) . . ?
P12 N11 Zn13 126.0(13) . . ?
P12 N12 P13 127.8(14) . . ?
P12 N12 Zn14 92.9(11) . . ?
P13 N12 Zn14 123.6(12) . . ?
P12 N12 Zn17 115.8(12) . . ?
P13 N12 Zn17 87.3(10) . . ?
Zn14 N12 Zn17 110.3(9) . . ?
P11 N13 P13 123.7(14) . . ?
P11 N13 Zn15 127.0(13) . . ?
P13 N13 Zn15 93.1(10) . . ?
P11 N13 Zn16 81.7(10) . . ?
P13 N13 Zn16 120.2(11) . . ?
Zn15 N13 Zn16 113.5(9) . . ?
C141 N14 P11 119(2) . . ?
C141 N14 Zn11 113.9(18) . 2_655 ?
P11 N14 Zn11 115.8(11) . 2_655 ?
C141 N14 Zn13 128.0(15) . . ?
P11 N14 Zn13 90.5(10) . . ?
Zn11 N14 Zn13 83.5(8) 2_655 . ?
N14 C141 C142 119.6(19) . . ?
C143 C142 C141 116(2) . . ?
C151 N15 P11 117.8(18) . . ?
C151 N15 Zn16 137.6(18) . . ?
P11 N15 Zn16 104.5(11) . . ?
N15 C151 C152 114(2) . . ?
C153 C152 C151 113(2) . . ?
C161 N16 P12 122(2) . . ?
C161 N16 Zn11 112.8(17) . . ?
P12 N16 Zn11 112.1(12) . . ?
C161 N16 Zn14 125.6(16) . . ?
P12 N16 Zn14 93.4(10) . . ?
Zn11 N16 Zn14 84.4(8) . . ?
N16 C161 C162 114.3(18) . . ?
C163 C162 C161 112.2(19) . . ?
C171 N17 P12 127(2) . . ?
N17 C171 C172 114(2) . . ?
C173 C172 C171 117(3) . . ?
C181 N18 P13 122.2(18) . . ?
C181 N18 Zn12 111.0(16) . . ?
P13 N18 Zn12 114.7(10) . . ?
C181 N18 Zn15 126.8(15) . . ?
P13 N18 Zn15 91.2(9) . . ?
Zn12 N18 Zn15 84.8(7) . . ?
C182 C181 N18 115.8(18) . . ?
C183 C182 C181 116(2) . . ?
C191 N19 P13 127.9(18) . . ?
C191 N19 Zn17 131.0(17) . . ?
P13 N19 Zn17 100.9(11) . . ?
N19 C191 C192 112(2) . . ?
C193 C192 C191 114(2) . . ?
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 C1 2.003(19) . ?
Zn1 N1 2.06(2) . ?
Zn1 N6 2.11(2) 2_756 ?
Zn1 N4 2.31(2) . ?
Zn1 P1 2.787(10) . ?
Zn1 Zn2 3.008(5) 2_756 ?
C1 C2 1.41(2) . ?
Zn2 C3 1.983(18) . ?
Zn2 N2 2.06(2) . ?
Zn2 N4 2.08(2) 2_756 ?
Zn2 N6 2.30(2) . ?
Zn2 P2 2.765(9) . ?
C3 C4 1.41(2) . ?
Zn3 C5 1.989(19) . ?
Zn3 N8 2.00(3) 2_756 ?
Zn3 N3 2.14(3) . ?
C5 C6 1.43(2) . ?
Zn4 C7 2.009(19) . ?
Zn4 N9 2.05(3) . ?
Zn4 N7 2.17(2) . ?
Zn4 N5 2.17(2) . ?
Zn4 Zn5 2.746(7) . ?
Zn4 Zn6 3.084(7) . ?
C7 C8 1.39(2) . ?
Zn5 C9 1.958(19) . ?
Zn5 N9 2.15(2) . ?
Zn5 N5 2.16(2) . ?
Zn5 N3 2.33(2) . ?
Zn5 P1 2.877(10) . ?
Zn5 P3 2.902(10) . ?
C9 C10' 1.39(2) . ?
C9 C10 1.41(2) . ?
Zn6 N7 1.98(2) . ?
Zn6 C11 1.983(19) . ?
C11 C12 1.42(2) . ?
P1 N5 1.61(2) . ?
P1 N1 1.63(2) . ?
P1 N4 1.64(2) . ?
P1 N3 1.65(2) . ?
P2 N2 1.61(3) . ?
P2 N6 1.62(2) . ?
P2 N1 1.66(2) . ?
P2 N7 1.66(2) . ?
P3 N8 1.60(2) . ?
P3 N9 1.65(2) . ?
P3 N2 1.68(3) . ?
P3 N3 1.68(2) . ?
N4 C41 1.496(18) . ?
C41 C42 1.51(2) . ?
C42 C43 1.51(2) . ?
N5 C51 1.490(19) . ?
C51 C52 1.52(2) . ?
C52 C53 1.48(2) . ?
N6 C61 1.470(19) . ?
C61 C62 1.51(2) . ?
C62 C63 1.48(2) . ?
N7 C71 1.502(19) . ?
C71 C72 1.50(2) . ?
C72 C73 1.50(2) . ?
N8 C81 1.482(19) . ?
C81 C82' 1.50(2) . ?
C81 C82 1.52(2) . ?
C82 C83 1.49(2) . ?
C82' C83' 1.48(2) . ?
N9 C91 1.51(2) . ?
C91 C92 1.50(2) . ?
C92 C93 1.50(2) . ?
Zn11 O1 1.968(14) . ?
Zn11 O2 1.989(17) . ?
Zn11 N14 2.04(2) 2_655 ?
Zn11 N16 2.09(2) . ?
Zn11 Zn13 2.896(5) 2_655 ?
Zn11 Zn14 2.905(5) . ?
Zn12 O2 1.957(18) . ?
Zn12 O2 1.957(18) 2_655 ?
Zn12 N18 2.05(2) 2_655 ?
Zn12 N18 2.05(2) . ?
Zn12 Zn15 2.894(3) 2_655 ?
Zn12 Zn15 2.894(3) . ?
O1 Zn13 1.984(14) . ?
O1 Zn13 1.984(14) 2_655 ?
O2 Zn14 1.967(17) . ?
O2 Zn15 1.978(18) 2_655 ?
Zn13 C21 1.973(19) . ?
Zn13 N11 2.17(2) . ?
Zn13 N14 2.30(2) . ?
Zn13 P11 2.817(9) . ?
C21 C22 1.40(2) . ?
C21 C22' 1.41(2) . ?
Zn14 C23 1.988(17) . ?
Zn14 N12 2.22(2) . ?
Zn14 N16 2.24(2) . ?
Zn14 P12 2.822(10) . ?
C23 C24 1.42(2) . ?
Zn15 C25 1.975(18) . ?
Zn15 N13 2.16(2) . ?
Zn15 N18 2.23(2) . ?
Zn15 P13 2.813(9) . ?
C25 C26 1.43(2) . ?
Zn16 N15 1.88(2) . ?
Zn16 C27 1.969(19) . ?
Zn16 N13 2.48(2) . ?
Zn16 P11 2.774(10) . ?
C27 C28 1.41(2) . ?
Zn17 N19 1.94(2) . ?
Zn17 C29 1.959(19) . ?
Zn17 N12 2.28(2) . ?
Zn17 P13 2.757(9) . ?
C29 C30 1.39(2) . ?
P11 N11 1.59(2) . ?
P11 N14 1.61(2) . ?
P11 N15 1.62(2) . ?
P11 N13 1.65(2) . ?
P12 N16 1.59(2) . ?
P12 N17 1.62(2) . ?
P12 N11 1.63(3) . ?
P12 N12 1.64(2) . ?
P13 N19 1.63(2) . ?
P13 N18 1.66(2) . ?
P13 N12 1.66(2) . ?
P13 N13 1.69(2) . ?
N14 C141 1.478(19) . ?
C141 C142 1.50(2) . ?
C142 C143 1.48(2) . ?
N15 C151 1.477(19) . ?
C151 C152 1.49(2) . ?
C152 C153 1.48(2) . ?
N16 C161 1.487(19) . ?
C161 C162 1.51(2) . ?
C162 C163 1.50(2) . ?
N17 C171 1.47(2) . ?
C171 C172 1.48(2) . ?
C172 C173 1.47(2) . ?
N18 C181 1.508(19) . ?
C181 C182 1.501(19) . ?
C182 C183 1.49(2) . ?
N19 C191 1.456(19) . ?
C191 C192 1.53(2) . ?
C192 C193 1.48(2) . ?
