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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/7/71/77/7717714.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_7717714
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         'C56 H134 N18 P6 Zn11'
_chemical_formula_sum            'C56 H134 N18 P6 Zn11'
_chemical_formula_weight         1964.69
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 96.989(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2503(18)
_cell_length_b                   28.806(5)
_cell_length_c                   22.918(3)
_cell_measurement_reflns_used    837
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.88
_cell_volume                     8683(2)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54998
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        24.159
_diffrn_reflns_theta_max         24.159
_diffrn_reflns_theta_min         1.702
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prism
_exptl_crystal_F_000             4064
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         13259
_refine_ls_number_restraints     2139
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0669
_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)+(0.0911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7383
_reflns_number_total             13259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03004d2.cif
_cod_data_source_block           PHIL147
_cod_depositor_comments
'Adding full bibliography for 7717713--7717716.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717714
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.05312(7) 0.77111(4) 0.90582(4) 0.0413(3) Uani 1 1 d . U . . .
Zn2 Zn 0.03581(8) 0.72567(4) 0.75203(4) 0.0466(3) Uani 1 1 d D U . . .
C1 C -0.0815(7) 0.7027(4) 0.6989(4) 0.061(3) Uani 1 1 d D U . . .
H1A H -0.105460 0.673872 0.716252 0.073 Uiso 1 1 calc R U . . .
H1B H -0.136724 0.725885 0.698963 0.073 Uiso 1 1 calc R U . . .
C2 C -0.0690(10) 0.6927(5) 0.6369(4) 0.095(4) Uani 1 1 d D U . . .
H2A H -0.133665 0.681688 0.616247 0.142 Uiso 1 1 calc R U . . .
H2B H -0.048256 0.721111 0.617963 0.142 Uiso 1 1 calc R U . . .
H2C H -0.016823 0.668816 0.635347 0.142 Uiso 1 1 calc R U . . .
Zn3 Zn -0.10144(8) 0.59048(4) 0.91090(6) 0.0567(3) Uani 1 1 d D U . . .
C3 C -0.2126(8) 0.5689(4) 0.9522(6) 0.086(4) Uani 1 1 d D U . . .
H3A H -0.256189 0.548329 0.925328 0.103 Uiso 1 1 calc R U . . .
H3B H -0.183069 0.549724 0.985876 0.103 Uiso 1 1 calc R U . . .
C4 C -0.2789(11) 0.6044(5) 0.9750(8) 0.135(7) Uani 1 1 d D U . . .
H4A H -0.331331 0.588972 0.994704 0.203 Uiso 1 1 calc R U . . .
H4B H -0.237889 0.624529 1.003063 0.203 Uiso 1 1 calc R U . . .
H4C H -0.311330 0.623128 0.942248 0.203 Uiso 1 1 calc R U . . .
Zn4 Zn -0.02305(9) 0.60822(4) 0.79495(5) 0.0551(3) Uani 1 1 d D U . . .
C5 C -0.0624(11) 0.5723(5) 0.7234(5) 0.099(4) Uani 1 1 d D U . . .
H5A H -0.089636 0.542076 0.734874 0.118 Uiso 0.69(2) 1 calc R U P A 1
H5B H -0.118556 0.588907 0.699643 0.118 Uiso 0.69(2) 1 calc R U P A 1
H5C H -0.000474 0.570401 0.703312 0.118 Uiso 0.31(2) 1 calc R U P A 2
H5D H -0.075155 0.540413 0.736881 0.118 Uiso 0.31(2) 1 calc R U P A 2
C6 C 0.0173(18) 0.5632(9) 0.6859(10) 0.154(9) Uiso 0.69(2) 1 d D U P A 1
H6A H -0.011066 0.545052 0.651558 0.231 Uiso 0.69(2) 1 calc R U P A 1
H6B H 0.043595 0.592722 0.672779 0.231 Uiso 0.69(2) 1 calc R U P A 1
H6C H 0.072615 0.545728 0.708133 0.231 Uiso 0.69(2) 1 calc R U P A 1
C6' C -0.144(3) 0.5821(18) 0.6779(17) 0.154(9) Uiso 0.31(2) 1 d D U P A 2
H6D H -0.146136 0.558219 0.647286 0.185 Uiso 0.31(2) 1 calc R U P A 2
H6E H -0.208753 0.582229 0.694591 0.185 Uiso 0.31(2) 1 calc R U P A 2
H6F H -0.133204 0.612566 0.660632 0.185 Uiso 0.31(2) 1 calc R U P A 2
Zn5 Zn 0.31529(8) 0.60481(4) 0.87064(6) 0.0569(3) Uani 1 1 d D U . . .
C7 C 0.4170(8) 0.5796(5) 0.8238(6) 0.093(4) Uani 1 1 d D U . . .
H7A H 0.381339 0.557714 0.795060 0.112 Uiso 1 1 calc R U . . .
H7B H 0.440974 0.605708 0.800907 0.112 Uiso 1 1 calc R U . . .
C8 C 0.5058(11) 0.5562(7) 0.8518(8) 0.160(8) Uani 1 1 d D U . . .
H8A H 0.547980 0.545960 0.821958 0.241 Uiso 1 1 calc R U . . .
H8B H 0.544997 0.577425 0.879273 0.241 Uiso 1 1 calc R U . . .
H8C H 0.484973 0.529117 0.873387 0.241 Uiso 1 1 calc R U . . .
Zn6 Zn 0.21825(8) 0.66035(4) 0.96721(5) 0.0521(3) Uani 1 1 d D U . . .
C9 C 0.2667(8) 0.6822(4) 1.0464(4) 0.072(3) Uani 1 1 d D U . . .
H9A H 0.332687 0.666972 1.059112 0.086 Uiso 1 1 calc R U . . .
H9B H 0.279866 0.715981 1.044165 0.086 Uiso 1 1 calc R U . . .
C10 C 0.1993(12) 0.6745(6) 1.0925(5) 0.120(5) Uani 1 1 d D U . . .
H10A H 0.231660 0.686839 1.129991 0.180 Uiso 1 1 calc R U . . .
H10B H 0.134313 0.690294 1.081473 0.180 Uiso 1 1 calc R U . . .
H10C H 0.187333 0.641101 1.096476 0.180 Uiso 1 1 calc R U . . .
Zn7 Zn 0.23371(8) 0.77500(4) 0.77188(5) 0.0485(3) Uani 1 1 d D U . . .
C11 C 0.3646(8) 0.7933(5) 0.7486(7) 0.103(5) Uani 1 1 d D U . . .
H11A H 0.348372 0.810222 0.711061 0.124 Uiso 0.646(19) 1 calc R U P B 1
H11B H 0.391928 0.816832 0.777894 0.124 Uiso 0.646(19) 1 calc R U P B 1
H11C H 0.392049 0.816727 0.778006 0.124 Uiso 0.354(19) 1 calc R U P B 2
H11D H 0.408733 0.765655 0.755786 0.124 Uiso 0.354(19) 1 calc R U P B 2
C12 C 0.4480(15) 0.7645(8) 0.7405(12) 0.125(8) Uiso 0.646(19) 1 d D U P B 1
H12A H 0.503488 0.783535 0.728777 0.150 Uiso 0.646(19) 1 calc R U P B 1
H12B H 0.471208 0.748377 0.777301 0.150 Uiso 0.646(19) 1 calc R U P B 1
H12C H 0.427126 0.741687 0.709660 0.150 Uiso 0.646(19) 1 calc R U P B 1
C12' C 0.385(3) 0.8112(15) 0.6933(12) 0.125(8) Uiso 0.354(19) 1 d D U P B 2
H12D H 0.458371 0.817282 0.694600 0.150 Uiso 0.354(19) 1 calc R U P B 2
H12E H 0.364417 0.788460 0.662365 0.150 Uiso 0.354(19) 1 calc R U P B 2
H12F H 0.347530 0.840153 0.684855 0.150 Uiso 0.354(19) 1 calc R U P B 2
Zn8 Zn -0.01773(8) 0.87237(4) 0.90434(5) 0.0504(3) Uani 1 1 d D U . . .
C13 C -0.1132(9) 0.8983(5) 0.9542(5) 0.086(4) Uani 1 1 d D U . . .
H13A H -0.156979 0.920926 0.930399 0.104 Uiso 0.461(18) 1 calc R U P C 1
H13B H -0.157762 0.872854 0.964765 0.104 Uiso 0.461(18) 1 calc R U P C 1
H13C H -0.100885 0.882967 0.993031 0.104 Uiso 0.539(18) 1 calc R U P C 2
H13D H -0.096801 0.931621 0.960312 0.104 Uiso 0.539(18) 1 calc R U P C 2
C14 C -0.071(3) 0.9213(12) 1.0081(11) 0.137(8) Uiso 0.461(18) 1 d D U P C 1
H14A H -0.126483 0.932669 1.028931 0.206 Uiso 0.461(18) 1 calc R U P C 1
H14B H -0.029489 0.899187 1.033144 0.206 Uiso 0.461(18) 1 calc R U P C 1
H14C H -0.028703 0.947458 0.998636 0.206 Uiso 0.461(18) 1 calc R U P C 1
C14' C -0.2212(13) 0.8946(11) 0.9336(14) 0.137(8) Uiso 0.539(18) 1 d D U P C 2
H14D H -0.260464 0.908903 0.962462 0.206 Uiso 0.539(18) 1 calc R U P C 2
H14E H -0.235851 0.910708 0.895845 0.206 Uiso 0.539(18) 1 calc R U P C 2
H14F H -0.239954 0.861846 0.928703 0.206 Uiso 0.539(18) 1 calc R U P C 2
Zn9 Zn 0.35500(9) 0.90329(5) 0.84610(6) 0.0657(4) Uani 1 1 d D U . . .
C15 C 0.4950(8) 0.8994(5) 0.8283(8) 0.111(5) Uani 1 1 d D U . . .
H15A H 0.522760 0.869399 0.844002 0.134 Uiso 0.59(3) 1 calc R U P D 1
H15B H 0.492476 0.897849 0.785024 0.134 Uiso 0.59(3) 1 calc R U P D 1
H15C H 0.538114 0.894288 0.866176 0.134 Uiso 0.41(3) 1 calc R U P D 2
H15D H 0.499812 0.870897 0.804730 0.134 Uiso 0.41(3) 1 calc R U P D 2
C16 C 0.5678(17) 0.9347(9) 0.8486(17) 0.142(9) Uiso 0.59(3) 1 d D U P D 1
H16A H 0.633764 0.927205 0.835714 0.212 Uiso 0.59(3) 1 calc R U P D 1
H16B H 0.544409 0.964848 0.832260 0.212 Uiso 0.59(3) 1 calc R U P D 1
H16C H 0.574893 0.936210 0.891627 0.212 Uiso 0.59(3) 1 calc R U P D 1
C16' C 0.542(3) 0.9358(12) 0.799(2) 0.142(9) Uiso 0.41(3) 1 d D U P D 2
H16D H 0.611921 0.927047 0.794072 0.212 Uiso 0.41(3) 1 calc R U P D 2
H16E H 0.503577 0.940880 0.759842 0.212 Uiso 0.41(3) 1 calc R U P D 2
H16F H 0.542185 0.964457 0.821777 0.212 Uiso 0.41(3) 1 calc R U P D 2
Zn10 Zn -0.05071(10) 0.93501(5) 0.75704(6) 0.0710(4) Uani 1 1 d D U . . .
C17 C -0.1543(11) 0.9394(6) 0.6895(6) 0.126(6) Uani 1 1 d D U . . .
H17A H -0.120193 0.947737 0.654878 0.151 Uiso 1 1 calc R U . . .
H17B H -0.184338 0.908192 0.682131 0.151 Uiso 1 1 calc R U . . .
C18 C -0.2374(14) 0.9722(8) 0.6929(11) 0.214(12) Uani 1 1 d D U . . .
H18A H -0.284045 0.971013 0.656263 0.321 Uiso 1 1 calc R U . . .
H18B H -0.274251 0.963943 0.725985 0.321 Uiso 1 1 calc R U . . .
H18C H -0.209831 1.003657 0.698615 0.321 Uiso 1 1 calc R U . . .
Zn11 Zn 0.25055(10) 0.93090(5) 0.94569(6) 0.0705(4) Uani 1 1 d D U . . .
C19 C 0.2878(12) 0.9852(4) 0.9943(7) 0.117(5) Uani 1 1 d D U . . .
H19A H 0.225186 1.000082 1.004924 0.140 Uiso 1 1 calc R U . . .
H19B H 0.328810 0.975162 1.031098 0.140 Uiso 1 1 calc R U . . .
C20 C 0.3469(17) 1.0201(7) 0.9641(10) 0.209(11) Uani 1 1 d D U . . .
H20A H 0.363713 1.046575 0.990309 0.313 Uiso 1 1 calc R U . . .
H20B H 0.409799 1.005758 0.954250 0.313 Uiso 1 1 calc R U . . .
H20C H 0.306151 1.030683 0.928071 0.313 Uiso 1 1 calc R U . . .
P11 P 0.16948(16) 0.67881(8) 0.83564(10) 0.0392(5) Uani 1 1 d . U . . .
P12 P -0.00226(16) 0.68094(8) 0.89455(10) 0.0392(5) Uani 1 1 d . U . . .
P13 P 0.11107(17) 0.59939(8) 0.89419(11) 0.0439(6) Uani 1 1 d . U . . .
N11 N 0.0710(5) 0.7105(2) 0.8518(3) 0.0366(16) Uani 1 1 d . U . . .
N12 N 0.0665(5) 0.6413(2) 0.9328(3) 0.0404(16) Uani 1 1 d . U . . .
N13 N 0.1332(5) 0.6248(3) 0.8307(3) 0.0455(17) Uani 1 1 d . U . . .
N14 N 0.1897(5) 0.7028(2) 0.7727(3) 0.0432(17) Uani 1 1 d D U . . .
C141 C 0.2567(7) 0.6745(3) 0.7385(4) 0.055(3) Uani 1 1 d D U . . .
H14G H 0.328328 0.683383 0.750736 0.066 Uiso 0.68(2) 1 calc R U P E 1
H14H H 0.249370 0.641338 0.748680 0.066 Uiso 0.68(2) 1 calc R U P E 1
H14I H 0.307169 0.695605 0.724060 0.066 Uiso 0.32(2) 1 calc R U P E 2
H14J H 0.294842 0.652312 0.765901 0.066 Uiso 0.32(2) 1 calc R U P E 2
C142 C 0.2355(11) 0.6795(6) 0.6742(5) 0.060(5) Uiso 0.68(2) 1 d D U P E 1
H14K H 0.242753 0.712544 0.663742 0.072 Uiso 0.68(2) 1 calc R U P E 1
H14L H 0.164162 0.670272 0.661642 0.072 Uiso 0.68(2) 1 calc R U P E 1
C143 C 0.3049(16) 0.6506(8) 0.6410(8) 0.100(7) Uiso 0.68(2) 1 d D U P E 1
H14M H 0.287099 0.655402 0.598632 0.149 Uiso 0.68(2) 1 calc R U P E 1
H14N H 0.375613 0.660020 0.652422 0.149 Uiso 0.68(2) 1 calc R U P E 1
H14O H 0.296965 0.617717 0.650320 0.149 Uiso 0.68(2) 1 calc R U P E 1
C14B C 0.2079(16) 0.6479(10) 0.6879(10) 0.049(8) Uiso 0.32(2) 1 d D U P E 2
H14P H 0.163516 0.669046 0.662133 0.059 Uiso 0.32(2) 1 calc R U P E 2
H14Q H 0.164219 0.623647 0.702317 0.059 Uiso 0.32(2) 1 calc R U P E 2
C14C C 0.283(2) 0.6249(10) 0.6516(11) 0.045(8) Uiso 0.32(2) 1 d D U P E 2
H14R H 0.246261 0.607858 0.618763 0.068 Uiso 0.32(2) 1 calc R U P E 2
H14S H 0.325974 0.648747 0.636293 0.068 Uiso 0.32(2) 1 calc R U P E 2
H14T H 0.326677 0.603306 0.676514 0.068 Uiso 0.32(2) 1 calc R U P E 2
N15 N 0.2678(5) 0.6765(2) 0.8846(3) 0.0445(17) Uani 1 1 d D U . . .
C151 C 0.3471(6) 0.7135(3) 0.8894(4) 0.046(2) Uani 1 1 d D U . . .
H15E H 0.324792 0.739642 0.912749 0.056 Uiso 1 1 calc R U . . .
H15F H 0.355228 0.725247 0.849688 0.056 Uiso 1 1 calc R U . . .
C152 C 0.4481(6) 0.6955(4) 0.9184(5) 0.070(3) Uani 1 1 d D U . . .
H15G H 0.440052 0.685768 0.958968 0.084 Uiso 1 1 calc R U . . .
H15H H 0.466408 0.667500 0.896794 0.084 Uiso 1 1 calc R U . . .
C153 C 0.5346(7) 0.7295(4) 0.9208(6) 0.078(3) Uani 1 1 d D U . . .
H15I H 0.596769 0.714983 0.940152 0.117 Uiso 1 1 calc R U . . .
H15J H 0.544930 0.738686 0.880796 0.117 Uiso 1 1 calc R U . . .
H15K H 0.518519 0.756992 0.943102 0.117 Uiso 1 1 calc R U . . .
N16 N -0.0920(5) 0.6497(2) 0.8564(3) 0.0437(17) Uani 1 1 d D U . . .
C161 C -0.1866(6) 0.6734(3) 0.8331(4) 0.049(2) Uani 1 1 d D U . . .
H16G H -0.170576 0.697876 0.805321 0.059 Uiso 1 1 calc R U . . .
H16H H -0.215798 0.688658 0.865881 0.059 Uiso 1 1 calc R U . . .
C162 C -0.2649(6) 0.6410(3) 0.8019(4) 0.060(3) Uani 1 1 d D U . . .
H16I H -0.234889 0.625076 0.769819 0.072 Uiso 1 1 calc R U . . .
H16J H -0.282247 0.617071 0.829960 0.072 Uiso 1 1 calc R U . . .
C163 C -0.3604(7) 0.6652(4) 0.7765(5) 0.080(3) Uani 1 1 d D U . . .
H16K H -0.408032 0.642479 0.756915 0.121 Uiso 1 1 calc R U . . .
H16L H -0.391510 0.680505 0.808096 0.121 Uiso 1 1 calc R U . . .
H16M H -0.344116 0.688516 0.747909 0.121 Uiso 1 1 calc R U . . .
N17 N -0.0377(5) 0.7229(2) 0.9314(3) 0.0379(16) Uani 1 1 d D U . . .
C171 C -0.0976(7) 0.7160(3) 0.9818(4) 0.056(3) Uani 1 1 d D U . . .
H17C H -0.050409 0.713550 1.018686 0.067 Uiso 1 1 calc R U . . .
H17D H -0.135910 0.686463 0.976399 0.067 Uiso 1 1 calc R U . . .
C172 C -0.1701(8) 0.7550(4) 0.9871(5) 0.078(3) Uani 1 1 d D U . . .
H17E H -0.224646 0.754087 0.953442 0.094 Uiso 1 1 calc R U . . .
H17F H -0.133894 0.784931 0.985828 0.094 Uiso 1 1 calc R U . . .
C173 C -0.2175(12) 0.7513(7) 1.0451(6) 0.143(7) Uani 1 1 d D U . . .
H17G H -0.264833 0.777080 1.047776 0.215 Uiso 1 1 calc R U . . .
H17H H -0.254144 0.721777 1.045973 0.215 Uiso 1 1 calc R U . . .
H17I H -0.163534 0.752572 1.078308 0.215 Uiso 1 1 calc R U . . .
N18 N 0.0208(6) 0.5612(2) 0.8814(4) 0.0520(19) Uani 1 1 d D U . . .
C181 C 0.0376(8) 0.5126(3) 0.8686(5) 0.059(3) Uani 1 1 d D U . . .
H18D H 0.111666 0.507090 0.870249 0.071 Uiso 1 1 calc R U . . .
H18E H 0.006337 0.505831 0.828041 0.071 Uiso 1 1 calc R U . . .
C182 C -0.0053(8) 0.4797(3) 0.9102(5) 0.074(3) Uani 1 1 d D U . . .
H18F H -0.078884 0.485892 0.909477 0.089 Uiso 1 1 calc R U . . .
H18G H 0.027586 0.485849 0.950607 0.089 Uiso 1 1 calc R U . . .
C183 C 0.0093(12) 0.4289(4) 0.8960(8) 0.123(6) Uani 1 1 d D U . . .
H18H H -0.020282 0.409545 0.924669 0.184 Uiso 1 1 calc R U . . .
H18I H -0.024527 0.422230 0.856430 0.184 Uiso 1 1 calc R U . . .
H18J H 0.082066 0.422186 0.897608 0.184 Uiso 1 1 calc R U . . .
N19 N 0.2206(5) 0.5831(3) 0.9270(4) 0.056(2) Uani 1 1 d D U . . .
C191 C 0.2332(7) 0.5464(4) 0.9724(5) 0.069(3) Uani 1 1 d D U . . .
H19C H 0.188627 0.519847 0.959382 0.083 Uiso 0.55(2) 1 calc R U P F 1
H19D H 0.211397 0.558611 1.009284 0.083 Uiso 0.55(2) 1 calc R U P F 1
H19E H 0.250008 0.516909 0.953672 0.083 Uiso 0.45(2) 1 calc R U P F 2
H19F H 0.167493 0.541996 0.988169 0.083 Uiso 0.45(2) 1 calc R U P F 2
C192 C 0.3422(11) 0.5297(7) 0.9844(11) 0.090(8) Uiso 0.55(2) 1 d D U P F 1
H19G H 0.365312 0.518436 0.947402 0.108 Uiso 0.55(2) 1 calc R U P F 1
H19H H 0.346256 0.503444 1.012535 0.108 Uiso 0.55(2) 1 calc R U P F 1
C193 C 0.4115(18) 0.5691(11) 1.0099(16) 0.102(14) Uiso 0.55(2) 1 d D U P F 1
H19I H 0.481620 0.557825 1.017407 0.153 Uiso 0.55(2) 1 calc R U P F 1
H19J H 0.408046 0.594826 0.981727 0.153 Uiso 0.55(2) 1 calc R U P F 1
H19K H 0.389024 0.579860 1.046744 0.153 Uiso 0.55(2) 1 calc R U P F 1
C19B C 0.3131(14) 0.5563(9) 1.0222(8) 0.074(8) Uiso 0.45(2) 1 d D U P F 2
H19L H 0.312958 0.531564 1.052166 0.089 Uiso 0.45(2) 1 calc R U P F 2
H19M H 0.297881 0.586136 1.040768 0.089 Uiso 0.45(2) 1 calc R U P F 2
C19C C 0.4185(15) 0.5590(14) 1.0013(16) 0.079(12) Uiso 0.45(2) 1 d D U P F 2
H19N H 0.469650 0.565527 1.034824 0.118 Uiso 0.45(2) 1 calc R U P F 2
H19O H 0.434084 0.529311 0.983461 0.118 Uiso 0.45(2) 1 calc R U P F 2
H19P H 0.419024 0.583824 0.972075 0.118 Uiso 0.45(2) 1 calc R U P F 2
P21 P 0.07241(17) 0.83065(8) 0.79976(10) 0.0412(6) Uani 1 1 d . U . . .
P22 P 0.20112(17) 0.84389(8) 0.90260(10) 0.0422(6) Uani 1 1 d . U . . .
P23 P 0.11815(19) 0.92107(9) 0.83226(12) 0.0517(6) Uani 1 1 d . U . . .
N21 N 0.1798(5) 0.8179(2) 0.8384(3) 0.0375(15) Uani 1 1 d . U . . .
N22 N 0.1310(5) 0.8931(2) 0.8969(3) 0.0453(17) Uani 1 1 d . U . . .
N23 N 0.0693(6) 0.8845(3) 0.7807(3) 0.0518(19) Uani 1 1 d . U . . .
N24 N 0.0710(5) 0.7959(3) 0.7434(3) 0.0467(17) Uani 1 1 d D U . . .
C241 C 0.0324(7) 0.8142(4) 0.6841(3) 0.057(3) Uani 1 1 d D U . . .
H24A H 0.031747 0.848506 0.685151 0.068 Uiso 0.48(4) 1 calc R U P G 1
H24B H -0.038167 0.803309 0.672934 0.068 Uiso 0.48(4) 1 calc R U P G 1
H24C H 0.000451 0.844793 0.688628 0.068 Uiso 0.52(4) 1 calc R U P G 2
H24D H -0.020788 0.792923 0.665502 0.068 Uiso 0.52(4) 1 calc R U P G 2
C242 C 0.0989(16) 0.7978(10) 0.6387(6) 0.048(6) Uiso 0.48(4) 1 d D U P G 1
H24E H 0.098560 0.763471 0.637479 0.057 Uiso 0.48(4) 1 calc R U P G 1
H24F H 0.169771 0.808059 0.650668 0.057 Uiso 0.48(4) 1 calc R U P G 1
C243 C 0.0629(17) 0.8166(10) 0.5775(7) 0.055(7) Uiso 0.48(4) 1 d D U P G 1
H24G H 0.107824 0.805286 0.549623 0.083 Uiso 0.48(4) 1 calc R U P G 1
H24H H -0.006723 0.806070 0.565104 0.083 Uiso 0.48(4) 1 calc R U P G 1
H24I H 0.064475 0.850651 0.578290 0.083 Uiso 0.48(4) 1 calc R U P G 1
C24B C 0.1132(13) 0.8193(12) 0.6443(8) 0.064(7) Uiso 0.52(4) 1 d D U P G 2
H24J H 0.141780 0.788277 0.637374 0.076 Uiso 0.52(4) 1 calc R U P G 2
H24K H 0.168817 0.838711 0.664045 0.076 Uiso 0.52(4) 1 calc R U P G 2
C24C C 0.0742(19) 0.8409(12) 0.5859(9) 0.083(8) Uiso 0.52(4) 1 d D U P G 2
H24L H 0.129926 0.843476 0.561597 0.124 Uiso 0.52(4) 1 calc R U P G 2
H24M H 0.020094 0.821488 0.565686 0.124 Uiso 0.52(4) 1 calc R U P G 2
H24N H 0.047139 0.871939 0.592366 0.124 Uiso 0.52(4) 1 calc R U P G 2
N25 N -0.0161(5) 0.8197(3) 0.8449(3) 0.0446(17) Uani 1 1 d D U . . .
C251 C -0.1178(6) 0.8043(3) 0.8183(4) 0.058(3) Uani 1 1 d D U . . .
H25A H -0.108030 0.778741 0.790654 0.070 Uiso 1 1 calc R U . . .
H25B H -0.153189 0.790936 0.850096 0.070 Uiso 1 1 calc R U . . .
C252 C -0.1858(8) 0.8383(5) 0.7869(7) 0.105(4) Uani 1 1 d D U . . .
H25C H -0.159539 0.847041 0.749850 0.125 Uiso 1 1 calc R U . . .
H25D H -0.188083 0.866559 0.811249 0.125 Uiso 1 1 calc R U . . .
C253 C -0.2940(8) 0.8181(5) 0.7731(8) 0.127(6) Uani 1 1 d D U . . .
H25E H -0.338527 0.841400 0.752032 0.191 Uiso 1 1 calc R U . . .
H25F H -0.291836 0.790381 0.748541 0.191 Uiso 1 1 calc R U . . .
H25G H -0.320337 0.809870 0.809849 0.191 Uiso 1 1 calc R U . . .
N26 N 0.3142(5) 0.8673(3) 0.9196(3) 0.0510(18) Uani 1 1 d D U . . .
C261 C 0.4007(6) 0.8404(3) 0.9497(5) 0.060(3) Uani 1 1 d D U . . .
H26A H 0.440592 0.826858 0.920069 0.072 Uiso 1 1 calc R U . . .
H26B H 0.374323 0.814502 0.971962 0.072 Uiso 1 1 calc R U . . .
C262 C 0.4689(8) 0.8706(4) 0.9913(5) 0.082(3) Uani 1 1 d D U . . .
H26C H 0.432733 0.878922 1.025124 0.099 Uiso 1 1 calc R U . . .
H26D H 0.483341 0.899656 0.970812 0.099 Uiso 1 1 calc R U . . .
C263 C 0.5685(8) 0.8473(5) 1.0138(6) 0.100(4) Uani 1 1 d D U . . .
H26E H 0.609606 0.868407 1.040461 0.150 Uiso 1 1 calc R U . . .
H26F H 0.554809 0.818823 1.034870 0.150 Uiso 1 1 calc R U . . .
H26G H 0.605439 0.839565 0.980534 0.150 Uiso 1 1 calc R U . . .
N27 N 0.1619(6) 0.8089(2) 0.9493(3) 0.0446(17) Uani 1 1 d D U . . .
C271 C 0.1791(8) 0.8177(4) 1.0133(4) 0.069(3) Uani 1 1 d D U . . .
H27A H 0.243109 0.802276 1.029596 0.083 Uiso 1 1 calc R U . . .
H27B H 0.188274 0.851529 1.019787 0.083 Uiso 1 1 calc R U . . .
C272 C 0.0970(10) 0.8016(6) 1.0460(4) 0.101(5) Uani 1 1 d D U . . .
H27C H 0.084301 0.768400 1.036858 0.121 Uiso 1 1 calc R U . . .
H27D H 0.034273 0.818855 1.031557 0.121 Uiso 1 1 calc R U . . .
C273 C 0.1161(11) 0.8070(6) 1.1125(4) 0.114(5) Uani 1 1 d D U . . .
H27E H 0.057214 0.795345 1.130105 0.171 Uiso 1 1 calc R U . . .
H27F H 0.176722 0.789305 1.127789 0.171 Uiso 1 1 calc R U . . .
H27G H 0.126556 0.839899 1.122473 0.171 Uiso 1 1 calc R U . . .
N28 N 0.2321(6) 0.9416(3) 0.8295(4) 0.067(2) Uani 1 1 d D U . . .
C281 C 0.2527(11) 0.9852(3) 0.8004(6) 0.115(5) Uani 1 1 d D U . . .
H28A H 0.311005 1.000979 0.823228 0.138 Uiso 1 1 calc R U . . .
H28B H 0.192722 1.005768 0.799405 0.138 Uiso 1 1 calc R U . . .
C282 C 0.2764(14) 0.9769(6) 0.7384(6) 0.142(6) Uani 1 1 d D U . . .
H28C H 0.273850 1.007685 0.719055 0.170 Uiso 1 1 calc R U . . .
H28D H 0.348181 0.966639 0.741806 0.170 Uiso 1 1 calc R U . . .
C283 C 0.2178(16) 0.9444(7) 0.6960(7) 0.171(9) Uani 1 1 d D U . . .
H28E H 0.246783 0.944752 0.658689 0.256 Uiso 1 1 calc R U . . .
H28F H 0.221554 0.912937 0.712298 0.256 Uiso 1 1 calc R U . . .
H28G H 0.146545 0.954358 0.689339 0.256 Uiso 1 1 calc R U . . .
N29 N 0.0288(6) 0.9583(3) 0.8279(4) 0.063(2) Uani 1 1 d D U . . .
C291 C 0.0297(9) 1.0015(4) 0.8625(6) 0.095(4) Uani 1 1 d D U . . .
H29A H 0.100073 1.013767 0.868478 0.114 Uiso 0.58(3) 1 calc R U P H 1
H29B H 0.009669 0.994194 0.901695 0.114 Uiso 0.58(3) 1 calc R U P H 1
H29C H 0.072293 1.024859 0.845239 0.114 Uiso 0.42(3) 1 calc R U P H 2
H29D H 0.061193 0.995236 0.903164 0.114 Uiso 0.42(3) 1 calc R U P H 2
C292 C -0.040(2) 1.0389(8) 0.8345(11) 0.118(9) Uiso 0.58(3) 1 d D U P H 1
H29E H -0.089778 1.024915 0.803795 0.141 Uiso 0.58(3) 1 calc R U P H 1
H29F H 0.000530 1.062046 0.815360 0.141 Uiso 0.58(3) 1 calc R U P H 1
C293 C -0.095(4) 1.0627(17) 0.880(2) 0.30(3) Uiso 0.58(3) 1 d D U P H 1
H29G H -0.140268 1.086785 0.861226 0.457 Uiso 0.58(3) 1 calc R U P H 1
H29H H -0.136158 1.039777 0.898655 0.457 Uiso 0.58(3) 1 calc R U P H 1
H29I H -0.045989 1.076850 0.910202 0.457 Uiso 0.58(3) 1 calc R U P H 1
C29B C -0.0754(15) 1.0214(10) 0.8644(13) 0.083(9) Uiso 0.42(3) 1 d D U P H 2
H29J H -0.111802 1.001288 0.889968 0.100 Uiso 0.42(3) 1 calc R U P H 2
H29K H -0.068133 1.052356 0.883250 0.100 Uiso 0.42(3) 1 calc R U P H 2
C29C C -0.140(3) 1.027(2) 0.8069(19) 0.25(3) Uiso 0.42(3) 1 d D U P H 2
H29L H -0.206222 1.039646 0.813349 0.378 Uiso 0.42(3) 1 calc R U P H 2
H29M H -0.106638 1.047287 0.781393 0.378 Uiso 0.42(3) 1 calc R U P H 2
H29N H -0.150451 0.996050 0.788133 0.378 Uiso 0.42(3) 1 calc R U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N17 Zn1 N27 132.2(3) . . ?
N17 Zn1 N25 115.6(3) . . ?
N27 Zn1 N25 101.6(3) . . ?
N17 Zn1 N11 73.5(2) . . ?
N27 Zn1 N11 127.4(3) . . ?
N25 Zn1 N11 103.0(3) . . ?
N17 Zn1 P12 35.27(18) . . ?
N27 Zn1 P12 138.6(2) . . ?
N25 Zn1 P12 118.9(2) . . ?
N11 Zn1 P12 38.66(16) . . ?
N17 Zn1 P22 164.3(2) . . ?
N27 Zn1 P22 32.3(2) . . ?
N25 Zn1 P22 75.07(19) . . ?
N11 Zn1 P22 116.74(17) . . ?
P12 Zn1 P22 151.11(7) . . ?
N17 Zn1 Zn8 118.44(19) . . ?
N27 Zn1 Zn8 71.6(2) . . ?
N25 Zn1 Zn8 41.6(2) . . ?
N11 Zn1 Zn8 144.56(18) . . ?
P12 Zn1 Zn8 146.59(6) . . ?
P22 Zn1 Zn8 60.98(6) . . ?
C1 Zn2 N24 115.8(4) . . ?
C1 Zn2 N14 133.8(4) . . ?
N24 Zn2 N14 95.8(3) . . ?
C1 Zn2 N11 126.5(3) . . ?
N24 Zn2 N11 104.8(3) . . ?
N14 Zn2 N11 69.6(2) . . ?
C1 Zn2 P11 130.5(3) . . ?
N24 Zn2 P11 113.7(2) . . ?
N14 Zn2 P11 36.10(18) . . ?
N11 Zn2 P11 36.67(16) . . ?
C1 Zn2 Zn7 150.7(3) . . ?
N24 Zn2 Zn7 49.3(2) . . ?
N14 Zn2 Zn7 46.7(2) . . ?
N11 Zn2 Zn7 82.62(16) . . ?
P11 Zn2 Zn7 69.61(6) . . ?
C2 C1 Zn2 119.2(8) . . ?
C3 Zn3 N18 135.7(4) . . ?
C3 Zn3 N16 130.0(4) . . ?
N18 Zn3 N16 91.8(3) . . ?
C3 Zn3 P13 153.7(4) . . ?
N18 Zn3 P13 32.8(2) . . ?
N16 Zn3 P13 73.97(18) . . ?
C3 Zn3 Zn4 147.8(4) . . ?
N18 Zn3 Zn4 53.0(2) . . ?
N16 Zn3 Zn4 45.13(19) . . ?
P13 Zn3 Zn4 54.81(6) . . ?
C4 C3 Zn3 117.9(8) . . ?
C5 Zn4 N16 139.2(5) . . ?
C5 Zn4 N13 125.0(5) . . ?
N16 Zn4 N13 95.3(3) . . ?
C5 Zn4 N18 113.9(5) . . ?
N16 Zn4 N18 81.5(3) . . ?
N13 Zn4 N18 72.1(3) . . ?
C5 Zn4 P13 137.0(5) . . ?
N16 Zn4 P13 77.8(2) . . ?
N13 Zn4 P13 38.26(19) . . ?
N18 Zn4 P13 36.29(18) . . ?
C5 Zn4 Zn3 124.4(4) . . ?
N16 Zn4 Zn3 44.91(19) . . ?
N13 Zn4 Zn3 96.84(18) . . ?
N18 Zn4 Zn3 41.79(17) . . ?
P13 Zn4 Zn3 60.48(6) . . ?
C6' C5 Zn4 127(2) . . ?
C6 C5 Zn4 116.7(12) . . ?
C7 Zn5 N19 139.6(5) . . ?
C7 Zn5 N15 131.0(4) . . ?
N19 Zn5 N15 89.3(3) . . ?
C7 Zn5 P13 145.2(4) . . ?
N19 Zn5 P13 34.1(2) . . ?
N15 Zn5 P13 74.11(17) . . ?
C7 Zn5 P11 126.5(4) . . ?
N19 Zn5 P11 87.7(2) . . ?
N15 Zn5 P11 33.03(19) . . ?
P13 Zn5 P11 58.44(7) . . ?
C7 Zn5 Zn6 160.8(4) . . ?
N19 Zn5 Zn6 50.4(2) . . ?
N15 Zn5 Zn6 42.81(18) . . ?
P13 Zn5 Zn6 53.73(6) . . ?
P11 Zn5 Zn6 60.44(5) . . ?
C8 C7 Zn5 120.5(10) . . ?
C9 Zn6 N15 130.8(4) . . ?
C9 Zn6 N12 127.8(4) . . ?
N15 Zn6 N12 96.1(3) . . ?
C9 Zn6 N19 129.4(4) . . ?
N15 Zn6 N19 80.9(3) . . ?
N12 Zn6 N19 71.2(3) . . ?
C9 Zn6 P13 150.7(3) . . ?
N15 Zn6 P13 77.7(2) . . ?
N12 Zn6 P13 37.53(19) . . ?
N19 Zn6 P13 36.35(19) . . ?
C9 Zn6 Zn5 134.8(3) . . ?
N15 Zn6 Zn5 44.39(19) . . ?
N12 Zn6 Zn5 93.26(18) . . ?
N19 Zn6 Zn5 39.88(17) . . ?
P13 Zn6 Zn5 57.39(6) . . ?
C10 C9 Zn6 117.1(8) . . ?
C11 Zn7 N21 114.9(5) . . ?
C11 Zn7 N14 120.9(5) . . ?
N21 Zn7 N14 115.7(2) . . ?
C11 Zn7 N24 134.4(5) . . ?
N21 Zn7 N24 70.3(3) . . ?
N14 Zn7 N24 90.6(3) . . ?
C11 Zn7 P21 129.5(4) . . ?
N21 Zn7 P21 35.18(19) . . ?
N14 Zn7 P21 109.52(17) . . ?
N24 Zn7 P21 35.54(19) . . ?
C11 Zn7 Zn2 152.5(5) . . ?
N21 Zn7 Zn2 91.17(17) . . ?
N14 Zn7 Zn2 46.08(18) . . ?
N24 Zn7 Zn2 44.66(19) . . ?
P21 Zn7 Zn2 68.00(6) . . ?
C12 C11 Zn7 127.9(13) . . ?
C12' C11 Zn7 128.0(18) . . ?
C13 Zn8 N25 137.3(4) . . ?
C13 Zn8 N22 128.6(4) . . ?
N25 Zn8 N22 94.1(3) . . ?
C13 Zn8 Zn1 125.3(4) . . ?
N25 Zn8 Zn1 43.2(2) . . ?
N22 Zn8 Zn1 89.0(2) . . ?
C14 C13 Zn8 117.5(14) . . ?
C14' C13 Zn8 117.7(13) . . ?
C15 Zn9 N28 141.1(5) . . ?
C15 Zn9 N26 118.9(5) . . ?
N28 Zn9 N26 98.3(3) . . ?
C15 Zn9 Zn11 137.1(5) . . ?
N28 Zn9 Zn11 62.5(3) . . ?
N26 Zn9 Zn11 46.8(2) . . ?
C16' C15 Zn9 122.4(17) . . ?
C16 C15 Zn9 120.6(14) . . ?
C17 Zn10 N29 154.2(5) . . ?
C17 Zn10 N23 131.8(5) . . ?
N29 Zn10 N23 73.6(3) . . ?
C17 Zn10 P23 167.0(5) . . ?
N29 Zn10 P23 35.9(2) . . ?
N23 Zn10 P23 38.1(2) . . ?
C18 C17 Zn10 117.7(13) . . ?
C19 Zn11 N22 146.4(5) . . ?
C19 Zn11 N26 140.2(5) . . ?
N22 Zn11 N26 73.0(3) . . ?
C19 Zn11 P22 166.4(5) . . ?
N22 Zn11 P22 38.0(2) . . ?
N26 Zn11 P22 36.8(2) . . ?
C19 Zn11 Zn9 123.6(5) . . ?
N22 Zn11 Zn9 80.96(19) . . ?
N26 Zn11 Zn9 46.0(2) . . ?
P22 Zn11 Zn9 65.48(6) . . ?
C20 C19 Zn11 112.7(11) . . ?
N15 P11 N13 102.4(4) . . ?
N15 P11 N14 114.9(4) . . ?
N13 P11 N14 114.6(4) . . ?
N15 P11 N11 117.1(4) . . ?
N13 P11 N11 107.8(3) . . ?
N14 P11 N11 100.4(3) . . ?
N15 P11 Zn2 152.6(3) . . ?
N13 P11 Zn2 104.9(3) . . ?
N14 P11 Zn2 49.9(2) . . ?
N11 P11 Zn2 56.0(2) . . ?
N15 P11 Zn5 47.8(3) . . ?
N13 P11 Zn5 60.1(3) . . ?
N14 P11 Zn5 111.9(2) . . ?
N11 P11 Zn5 147.7(2) . . ?
Zn2 P11 Zn5 152.05(9) . . ?
N17 P12 N12 115.4(4) . . ?
N17 P12 N16 117.3(4) . . ?
N12 P12 N16 102.7(4) . . ?
N17 P12 N11 98.8(3) . . ?
N12 P12 N11 109.7(3) . . ?
N16 P12 N11 113.2(4) . . ?
N17 P12 Zn1 46.2(2) . . ?
N12 P12 Zn1 119.3(3) . . ?
N16 P12 Zn1 138.0(3) . . ?
N11 P12 Zn1 53.4(2) . . ?
N19 P13 N18 119.0(4) . . ?
N19 P13 N12 108.8(4) . . ?
N18 P13 N12 106.8(4) . . ?
N19 P13 N13 106.7(4) . . ?
N18 P13 N13 109.9(4) . . ?
N12 P13 N13 104.8(4) . . ?
N19 P13 Zn6 61.9(3) . . ?
N18 P13 Zn6 150.4(3) . . ?
N12 P13 Zn6 52.3(2) . . ?
N13 P13 Zn6 96.8(3) . . ?
N19 P13 Zn4 150.6(3) . . ?
N18 P13 Zn4 61.4(3) . . ?
N12 P13 Zn4 98.0(3) . . ?
N13 P13 Zn4 53.4(3) . . ?
Zn6 P13 Zn4 134.11(10) . . ?
N19 P13 Zn5 44.0(3) . . ?
N18 P13 Zn5 134.7(3) . . ?
N12 P13 Zn5 118.4(2) . . ?
N13 P13 Zn5 62.6(3) . . ?
Zn6 P13 Zn5 68.88(6) . . ?
Zn4 P13 Zn5 112.21(9) . . ?
N19 P13 Zn3 137.9(3) . . ?
N18 P13 Zn3 42.1(3) . . ?
N12 P13 Zn3 65.0(2) . . ?
N13 P13 Zn3 115.2(3) . . ?
Zn6 P13 Zn3 114.89(9) . . ?
Zn4 P13 Zn3 64.71(6) . . ?
Zn5 P13 Zn3 176.13(11) . . ?
P11 N11 P12 111.9(4) . . ?
P11 N11 Zn1 135.1(4) . . ?
P12 N11 Zn1 88.0(3) . . ?
P11 N11 Zn2 87.3(3) . . ?
P12 N11 Zn2 127.3(4) . . ?
Zn1 N11 Zn2 112.8(3) . . ?
P12 N12 P13 115.7(4) . . ?
P12 N12 Zn6 117.0(3) . . ?
P13 N12 Zn6 90.2(3) . . ?
P11 N13 P13 115.8(5) . . ?
P11 N13 Zn4 119.6(4) . . ?
P13 N13 Zn4 88.4(3) . . ?
C141 N14 P11 113.6(6) . . ?
C141 N14 Zn2 131.5(6) . . ?
P11 N14 Zn2 94.0(3) . . ?
C141 N14 Zn7 110.0(5) . . ?
P11 N14 Zn7 118.8(4) . . ?
Zn2 N14 Zn7 87.2(3) . . ?
C14B C141 N14 117.6(10) . . ?
C142 C141 N14 114.7(8) . . ?
C141 C142 C143 113.3(12) . . ?
C141 C14B C14C 113.5(16) . . ?
C151 N15 P11 121.6(6) . . ?
C151 N15 Zn6 112.3(6) . . ?
P11 N15 Zn6 108.5(3) . . ?
C151 N15 Zn5 118.2(5) . . ?
P11 N15 Zn5 99.2(4) . . ?
Zn6 N15 Zn5 92.8(3) . . ?
N15 C151 C152 111.5(7) . . ?
C153 C152 C151 115.0(8) . . ?
C161 N16 P12 117.8(5) . . ?
C161 N16 Zn3 118.5(5) . . ?
P12 N16 Zn3 102.5(4) . . ?
C161 N16 Zn4 115.7(5) . . ?
P12 N16 Zn4 108.4(3) . . ?
Zn3 N16 Zn4 90.0(3) . . ?
N16 C161 C162 113.1(7) . . ?
C163 C162 C161 113.4(8) . . ?
C171 N17 P12 122.1(6) . . ?
C171 N17 Zn1 136.5(6) . . ?
P12 N17 Zn1 98.5(3) . . ?
N17 C171 C172 111.6(7) . . ?
C171 C172 C173 110.5(9) . . ?
C181 N18 P13 124.1(6) . . ?
C181 N18 Zn3 128.4(6) . . ?
P13 N18 Zn3 105.1(4) . . ?
C181 N18 Zn4 113.7(6) . . ?
P13 N18 Zn4 82.3(3) . . ?
Zn3 N18 Zn4 85.2(3) . . ?
N18 C181 C182 113.6(7) . . ?
C181 C182 C183 113.8(9) . . ?
C191 N19 P13 123.5(6) . . ?
C191 N19 Zn5 130.6(6) . . ?
P13 N19 Zn5 101.8(4) . . ?
C191 N19 Zn6 113.3(7) . . ?
P13 N19 Zn6 81.8(3) . . ?
Zn5 N19 Zn6 89.8(3) . . ?
N19 C191 C19B 114.3(11) . . ?
N19 C191 C192 112.2(11) . . ?
C191 C192 C193 110.3(15) . . ?
C191 C19B C19C 111.1(16) . . ?
N23 P21 N21 111.0(4) . . ?
N23 P21 N24 112.2(4) . . ?
N21 P21 N24 102.5(4) . . ?
N23 P21 N25 110.5(4) . . ?
N21 P21 N25 104.6(3) . . ?
N24 P21 N25 115.4(4) . . ?
N23 P21 Zn7 118.9(3) . . ?
N21 P21 Zn7 49.7(2) . . ?
N24 P21 Zn7 53.5(3) . . ?
N25 P21 Zn7 129.7(3) . . ?
N27 P22 N21 106.1(3) . . ?
N27 P22 N26 117.4(4) . . ?
N21 P22 N26 116.8(4) . . ?
N27 P22 N22 111.0(4) . . ?
N21 P22 N22 106.2(4) . . ?
N26 P22 N22 98.6(4) . . ?
N27 P22 Zn11 114.6(3) . . ?
N21 P22 Zn11 138.2(3) . . ?
N26 P22 Zn11 50.9(3) . . ?
N22 P22 Zn11 50.7(3) . . ?
N27 P22 Zn1 41.2(3) . . ?
N21 P22 Zn1 69.4(2) . . ?
N26 P22 Zn1 153.7(3) . . ?
N22 P22 Zn1 104.1(3) . . ?
Zn11 P22 Zn1 142.17(9) . . ?
N29 P23 N28 116.0(4) . . ?
N29 P23 N23 99.2(4) . . ?
N28 P23 N23 119.1(4) . . ?
N29 P23 N22 112.0(4) . . ?
N28 P23 N22 102.4(4) . . ?
N23 P23 N22 108.3(4) . . ?
N29 P23 Zn10 45.8(3) . . ?
N28 P23 Zn10 128.6(3) . . ?
N23 P23 Zn10 54.1(3) . . ?
N22 P23 Zn10 128.8(3) . . ?
P21 N21 P22 115.3(4) . . ?
P21 N21 Zn7 95.1(3) . . ?
P22 N21 Zn7 149.3(4) . . ?
P23 N22 P22 117.8(4) . . ?
P23 N22 Zn8 102.4(4) . . ?
P22 N22 Zn8 105.6(3) . . ?
P23 N22 Zn11 102.0(3) . . ?
P22 N22 Zn11 91.2(3) . . ?
Zn8 N22 Zn11 139.0(4) . . ?
P21 N23 P23 115.1(5) . . ?
P21 N23 Zn10 134.9(4) . . ?
P23 N23 Zn10 87.8(3) . . ?
C241 N24 P21 118.4(6) . . ?
C241 N24 Zn2 111.8(6) . . ?
P21 N24 Zn2 120.0(3) . . ?
C241 N24 Zn7 124.6(5) . . ?
P21 N24 Zn7 90.9(3) . . ?
Zn2 N24 Zn7 86.0(3) . . ?
N24 C241 C24B 113.5(9) . . ?
N24 C241 C242 110.7(9) . . ?
C241 C242 C243 112.2(12) . . ?
C241 C24B C24C 112.8(14) . . ?
C251 N25 P21 118.1(6) . . ?
C251 N25 Zn8 114.6(5) . . ?
P21 N25 Zn8 109.6(4) . . ?
C251 N25 Zn1 112.0(6) . . ?
P21 N25 Zn1 104.6(3) . . ?
Zn8 N25 Zn1 95.2(3) . . ?
C252 C251 N25 118.6(8) . . ?
C251 C252 C253 110.6(10) . . ?
C261 N26 P22 121.6(6) . . ?
C261 N26 Zn9 111.8(5) . . ?
P22 N26 Zn9 109.2(4) . . ?
C261 N26 Zn11 128.9(6) . . ?
P22 N26 Zn11 92.2(3) . . ?
Zn9 N26 Zn11 87.2(3) . . ?
N26 C261 C262 111.2(8) . . ?
C261 C262 C263 113.0(9) . . ?
C271 N27 P22 122.1(6) . . ?
C271 N27 Zn1 127.6(5) . . ?
P22 N27 Zn1 106.6(4) . . ?
C272 C271 N27 114.7(8) . . ?
C271 C272 C273 115.8(10) . . ?
C281 N28 P23 123.7(8) . . ?
C281 N28 Zn9 112.0(7) . . ?
P23 N28 Zn9 122.5(4) . . ?
N28 C281 C282 111.4(10) . . ?
C283 C282 C281 123.9(13) . . ?
C291 N29 P23 125.2(7) . . ?
C291 N29 Zn10 135.1(7) . . ?
P23 N29 Zn10 98.2(4) . . ?
N29 C291 C292 114.0(13) . . ?
N29 C291 C29B 112.8(13) . . ?
C291 C292 C293 110.6(19) . . ?
C29C C29B C291 116(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 N17 1.972(6) . ?
Zn1 N27 1.977(7) . ?
Zn1 N25 2.107(7) . ?
Zn1 N11 2.171(7) . ?
Zn1 P12 2.703(3) . ?
Zn1 P22 2.878(2) . ?
Zn1 Zn8 3.0630(16) . ?
Zn2 C1 1.968(9) . ?
Zn2 N24 2.092(8) . ?
Zn2 N14 2.141(7) . ?
Zn2 N11 2.319(7) . ?
Zn2 P11 2.794(3) . ?
Zn2 Zn7 2.9685(15) . ?
C1 C2 1.479(11) . ?
Zn3 C3 1.947(8) . ?
Zn3 N18 2.014(7) . ?
Zn3 N16 2.126(7) . ?
Zn3 P13 2.899(2) . ?
Zn3 Zn4 3.0123(16) . ?
C3 C4 1.483(12) . ?
Zn4 C5 1.956(10) . ?
Zn4 N16 2.135(7) . ?
Zn4 N13 2.185(7) . ?
Zn4 N18 2.413(8) . ?
Zn4 P13 2.723(3) . ?
C5 C6' 1.438(16) . ?
C5 C6 1.464(14) . ?
Zn5 C7 1.962(9) . ?
Zn5 N19 2.008(7) . ?
Zn5 N15 2.193(7) . ?
Zn5 P13 2.827(2) . ?
Zn5 P11 2.923(3) . ?
Zn5 Zn6 3.1311(16) . ?
C7 C8 1.439(13) . ?
Zn6 C9 1.954(9) . ?
Zn6 N15 2.130(7) . ?
Zn6 N12 2.140(7) . ?
Zn6 N19 2.411(8) . ?
Zn6 P13 2.706(3) . ?
C9 C10 1.482(12) . ?
Zn7 C11 1.948(9) . ?
Zn7 N21 2.150(7) . ?
Zn7 N14 2.162(7) . ?
Zn7 N24 2.257(7) . ?
Zn7 P21 2.807(2) . ?
C11 C12 1.412(14) . ?
C11 C12' 1.427(15) . ?
Zn8 C13 1.953(9) . ?
Zn8 N25 2.041(7) . ?
Zn8 N22 2.086(7) . ?
C13 C14 1.452(15) . ?
C13 C14' 1.454(15) . ?
Zn9 C15 1.950(10) . ?
Zn9 N28 1.966(8) . ?
Zn9 N26 2.103(7) . ?
Zn9 Zn11 2.9199(19) . ?
C15 C16' 1.432(15) . ?
C15 C16 1.440(15) . ?
Zn10 C17 1.944(11) . ?
Zn10 N29 1.944(9) . ?
Zn10 N23 2.175(8) . ?
Zn10 P23 2.683(3) . ?
C17 C18 1.460(14) . ?
Zn11 C19 1.949(10) . ?
Zn11 N22 2.125(7) . ?
Zn11 N26 2.132(8) . ?
Zn11 P22 2.744(3) . ?
C19 C20 1.493(14) . ?
P11 N15 1.614(8) . ?
P11 N13 1.627(8) . ?
P11 N14 1.650(7) . ?
P11 N11 1.670(7) . ?
P12 N17 1.578(7) . ?
P12 N12 1.645(7) . ?
P12 N16 1.654(7) . ?
P12 N11 1.690(6) . ?
P13 N19 1.621(8) . ?
P13 N18 1.626(8) . ?
P13 N12 1.649(7) . ?
P13 N13 1.687(7) . ?
N14 C141 1.496(8) . ?
C141 C14B 1.471(14) . ?
C141 C142 1.472(11) . ?
C142 C143 1.512(13) . ?
C14B C14C 1.529(14) . ?
N15 C151 1.490(9) . ?
C151 C152 1.512(10) . ?
C152 C153 1.504(10) . ?
N16 C161 1.470(9) . ?
C161 C162 1.508(10) . ?
C162 C163 1.499(11) . ?
N17 C171 1.494(8) . ?
C171 C172 1.493(10) . ?
C172 C173 1.541(11) . ?
N18 C181 1.452(9) . ?
C181 C182 1.505(10) . ?
C182 C183 1.515(11) . ?
N19 C191 1.477(9) . ?
C191 C19B 1.488(13) . ?
C191 C192 1.517(13) . ?
C192 C193 1.530(15) . ?
C19B C19C 1.532(15) . ?
P21 N23 1.610(8) . ?
P21 N21 1.624(7) . ?
P21 N24 1.632(7) . ?
P21 N25 1.686(6) . ?
P22 N27 1.602(7) . ?
P22 N21 1.645(7) . ?
P22 N26 1.646(7) . ?
P22 N22 1.691(8) . ?
P23 N29 1.592(8) . ?
P23 N28 1.630(8) . ?
P23 N23 1.656(9) . ?
P23 N22 1.677(8) . ?
N24 C241 1.488(9) . ?
C241 C24B 1.495(12) . ?
C241 C242 1.517(12) . ?
C242 C243 1.527(13) . ?
C24B C24C 1.512(14) . ?
N25 C251 1.477(9) . ?
C251 C252 1.460(11) . ?
C252 C253 1.543(12) . ?
N26 C261 1.485(9) . ?
C261 C262 1.506(11) . ?
C262 C263 1.514(11) . ?
N27 C271 1.478(9) . ?
C271 C272 1.469(11) . ?
C272 C273 1.522(11) . ?
N28 C281 1.462(9) . ?
C281 C282 1.510(12) . ?
C282 C283 1.497(13) . ?
N29 C291 1.476(10) . ?
C291 C292 1.508(13) . ?
C291 C29B 1.512(14) . ?
C292 C293 1.517(15) . ?
C29B C29C 1.490(15) . ?
