# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bsr28a
_database_code_depnum_ccdc_archive 'CCDC 2383654'
loop_
_audit_author_name
_audit_author_address
'Alexander Steiner'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H84 N9 P3 Zn6'
_chemical_formula_sum            'C36 H84 N9 P3 Zn6'
_chemical_formula_weight         1128.25

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   11.703(2)
_cell_length_b                   12.007(3)
_cell_length_c                   20.205(4)
_cell_angle_alpha                100.408(3)
_cell_angle_beta                 95.061(4)
_cell_angle_gamma                112.248(3)
_cell_volume                     2545.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3683
_cell_measurement_theta_min      2.843
_cell_measurement_theta_max      24.553

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            12894
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             8713
_reflns_number_gt                7498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;
 One ethyl group is disordered.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8713
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         1.315
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.150


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phil158a
_database_code_depnum_ccdc_archive 'CCDC 2383657'
loop_
_audit_author_name
_audit_author_address
'Alexander Steiner'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_formula_sum            'C44 H110 N18 P6 Zn11'
_chemical_formula_weight         1796.38

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   12.380(3)
_cell_length_b                   14.952(3)
_cell_length_c                   20.629(4)
_cell_angle_alpha                79.43(3)
_cell_angle_beta                 89.22(3)
_cell_angle_gamma                79.88(3)
_cell_volume                     3694.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4634
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.18

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_type   none
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            23640
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         24.286
_diffrn_reflns_theta_full        24.286
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.917
_reflns_number_total             11004
_reflns_number_gt                6921
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;
 Five ethyl groups are disordered. Disordered atoms were split
 on two positions and refined with restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11004
_refine_ls_number_parameters     735
_refine_ls_number_restraints     1856
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.74149(7) 0.59123(6) 0.31596(4) 0.0398(2) Uani 1 1 d . U . . .
Zn2 Zn 0.59193(8) 0.56744(6) 0.16803(4) 0.0447(2) Uani 1 1 d D U . . .
C1 C 0.4330(7) 0.5774(7) 0.1544(5) 0.067(2) Uani 1 1 d D U . . .
H1A H 0.405374 0.539296 0.193341 0.080 Uiso 1 1 calc R U . . .
H1B H 0.398791 0.642381 0.154439 0.080 Uiso 1 1 calc R U . . .
C2 C 0.3911(10) 0.5510(9) 0.0952(5) 0.098(4) Uani 1 1 d D U . . .
H2A H 0.310805 0.560055 0.096013 0.148 Uiso 1 1 calc R U . . .
H2B H 0.414084 0.589606 0.055555 0.148 Uiso 1 1 calc R U . . .
H2C H 0.420707 0.485899 0.094692 0.148 Uiso 1 1 calc R U . . .
Zn3 Zn 0.44606(9) 0.92708(7) 0.23285(5) 0.0550(3) Uani 1 1 d D U . . .
C3 C 0.3516(11) 0.9990(6) 0.2879(5) 0.097(4) Uani 1 1 d D U . . .
H3A H 0.389518 1.048714 0.296685 0.117 Uiso 1 1 calc R U . . .
H3B H 0.284140 1.029246 0.261902 0.117 Uiso 1 1 calc R U . . .
C4 C 0.3172(12) 0.9496(7) 0.3533(5) 0.115(5) Uani 1 1 d D U . . .
H4A H 0.270096 0.993953 0.375618 0.172 Uiso 1 1 calc R U . . .
H4B H 0.276571 0.901541 0.345927 0.172 Uiso 1 1 calc R U . . .
H4C H 0.382450 0.921102 0.380876 0.172 Uiso 1 1 calc R U . . .
Zn4 Zn 0.46369(8) 0.80847(7) 0.12947(4) 0.0510(3) Uani 1 1 d D U . . .
C5 C 0.3656(9) 0.8231(9) 0.0538(5) 0.094(3) Uani 1 1 d D U . . .
H5A H 0.357954 0.888706 0.031996 0.112 Uiso 1 1 calc R U . . .
H5B H 0.406242 0.786469 0.022973 0.112 Uiso 1 1 calc R U . . .
C6 C 0.2574(10) 0.8020(13) 0.0563(7) 0.160(8) Uani 1 1 d D U . . .
H6A H 0.225430 0.815413 0.011621 0.240 Uiso 1 1 calc R U . . .
H6B H 0.260682 0.736342 0.074917 0.240 Uiso 1 1 calc R U . . .
H6C H 0.211896 0.839634 0.084033 0.240 Uiso 1 1 calc R U . . .
Zn5 Zn 0.82452(9) 0.85461(7) 0.07016(5) 0.0618(3) Uani 1 1 d D U . . .
C7 C 0.8924(12) 0.8631(9) -0.0165(5) 0.123(5) Uani 1 1 d D U . . .
H7A H 0.971092 0.864504 -0.009962 0.148 Uiso 1 1 calc R U . . .
H7B H 0.888380 0.805197 -0.032399 0.148 Uiso 1 1 calc R U . . .
C8 C 0.850(2) 0.9395(16) -0.0691(8) 0.270(15) Uani 1 1 d D U . . .
H8A H 0.892689 0.933656 -0.108939 0.405 Uiso 1 1 calc R U . . .
H8B H 0.772891 0.938322 -0.078192 0.405 Uiso 1 1 calc R U . . .
H8C H 0.856082 0.997971 -0.055625 0.405 Uiso 1 1 calc R U . . .
Zn6 Zn 0.83055(8) 0.82651(7) 0.22126(5) 0.0539(3) Uani 1 1 d D U . . .
C9 C 0.9447(8) 0.8472(8) 0.2796(5) 0.077(3) Uani 1 1 d D U . . .
H9A H 0.986414 0.786036 0.300111 0.093 Uiso 1 1 calc R U . . .
H9B H 0.996235 0.880276 0.251735 0.093 Uiso 1 1 calc R U . . .
C10 C 0.9097(14) 0.8992(10) 0.3332(6) 0.140(6) Uani 1 1 d D U . . .
H10A H 0.974384 0.904282 0.358177 0.210 Uiso 1 1 calc R U . . .
H10B H 0.870717 0.961116 0.314089 0.210 Uiso 1 1 calc R U . . .
H10C H 0.860850 0.866439 0.362689 0.210 Uiso 1 1 calc R U . . .
Zn7 Zn 0.82123(8) 0.48584(6) 0.14487(4) 0.0479(3) Uani 1 1 d D U . . .
C11 C 0.9327(8) 0.4222(8) 0.0925(4) 0.081(3) Uani 1 1 d D U . . .
H11A H 0.989527 0.461609 0.082700 0.097 Uiso 1 1 calc R U . . .
H11B H 0.968084 0.364693 0.121745 0.097 Uiso 1 1 calc R U . . .
C12 C 0.9056(13) 0.3960(11) 0.0292(6) 0.141(6) Uani 1 1 d D U . . .
H12A H 0.972577 0.365109 0.011113 0.212 Uiso 1 1 calc R U . . .
H12B H 0.852449 0.353957 0.037169 0.212 Uiso 1 1 calc R U . . .
H12C H 0.874063 0.451649 -0.002188 0.212 Uiso 1 1 calc R U . . .
Zn8 Zn 0.78709(8) 0.41281(7) 0.41623(4) 0.0504(3) Uani 1 1 d D U . . .
C13 C 0.7587(10) 0.4150(7) 0.5094(4) 0.080(3) Uani 1 1 d D U . . .
H13A H 0.808853 0.452139 0.524483 0.096 Uiso 1 1 calc R U . . .
H13B H 0.683069 0.448848 0.512347 0.096 Uiso 1 1 calc R U . . .
C14 C 0.7693(11) 0.3282(8) 0.5565(5) 0.102(4) Uani 1 1 d D U . . .
H14A H 0.752486 0.341160 0.600727 0.152 Uiso 1 1 calc R U . . .
H14B H 0.718089 0.290931 0.544039 0.152 Uiso 1 1 calc R U . . .
H14C H 0.844596 0.294241 0.556245 0.152 Uiso 1 1 calc R U . . .
Zn9 Zn 0.72953(10) 0.18828(8) 0.35712(6) 0.0739(4) Uani 1 1 d D U . . .
C15 C 0.591(2) 0.143(3) 0.3595(18) 0.115(8) Uani 0.47(3) 1 d D U P A 1
H15A H 0.531720 0.196348 0.345306 0.138 Uiso 0.47(3) 1 calc R U P A 1
H15B H 0.593741 0.102436 0.326093 0.138 Uiso 0.47(3) 1 calc R U P A 1
C16 C 0.558(3) 0.091(3) 0.422(2) 0.166(11) Uani 0.47(3) 1 d D U P A 1
H16A H 0.487166 0.072577 0.415475 0.249 Uiso 0.47(3) 1 calc R U P A 1
H16B H 0.613505 0.035605 0.436131 0.249 Uiso 0.47(3) 1 calc R U P A 1
H16C H 0.551170 0.129993 0.455440 0.249 Uiso 0.47(3) 1 calc R U P A 1
C15' C 0.614(2) 0.119(2) 0.3454(17) 0.115(8) Uani 0.53(3) 1 d D U P A 2
H15C H 0.542329 0.160398 0.347208 0.138 Uiso 0.53(3) 1 calc R U P A 2
H15D H 0.619681 0.104364 0.300471 0.138 Uiso 0.53(3) 1 calc R U P A 2
C16' C 0.611(3) 0.033(2) 0.392(2) 0.166(11) Uani 0.53(3) 1 d D U P A 2
H16D H 0.548870 0.005843 0.380180 0.249 Uiso 0.53(3) 1 calc R U P A 2
H16E H 0.679378 -0.010049 0.389591 0.249 Uiso 0.53(3) 1 calc R U P A 2
H16F H 0.601673 0.046241 0.436542 0.249 Uiso 0.53(3) 1 calc R U P A 2
Zn10 Zn 1.09390(9) 0.32723(7) 0.24271(5) 0.0580(3) Uani 1 1 d D U . . .
C37 C 1.2076(8) 0.3136(9) 0.1778(5) 0.093(4) Uani 1 1 d D U . . .
H37A H 1.196924 0.262554 0.155429 0.112 Uiso 1 1 calc R U . . .
H37B H 1.197503 0.370925 0.144094 0.112 Uiso 1 1 calc R U . . .
C18 C 1.3210(8) 0.2950(10) 0.2029(6) 0.102(4) Uani 1 1 d D U . . .
H18A H 1.371505 0.289422 0.166321 0.154 Uiso 1 1 calc R U . . .
H18B H 1.333985 0.345989 0.223964 0.154 Uiso 1 1 calc R U . . .
H18C H 1.333405 0.237287 0.235334 0.154 Uiso 1 1 calc R U . . .
Zn11 Zn 1.10500(9) 0.31973(8) 0.37968(5) 0.0599(3) Uani 1 1 d D U . . .
C19 C 1.2312(8) 0.2609(7) 0.4360(5) 0.084(3) Uani 1 1 d D U . . .
H19A H 1.296953 0.263583 0.408365 0.101 Uiso 0.591(15) 1 calc R U P B 1
H19B H 1.236246 0.300183 0.469254 0.101 Uiso 0.591(15) 1 calc R U P B 1
H19C H 1.275592 0.308894 0.439494 0.101 Uiso 0.409(15) 1 calc R U P B 2
H19D H 1.203693 0.240786 0.480657 0.101 Uiso 0.409(15) 1 calc R U P B 2
C20 C 1.2408(18) 0.1666(10) 0.4715(9) 0.102(5) Uani 0.591(15) 1 d D U P B 1
H20A H 1.309794 0.149367 0.497155 0.153 Uiso 0.591(15) 1 calc R U P B 1
H20B H 1.178974 0.161857 0.501363 0.153 Uiso 0.591(15) 1 calc R U P B 1
H20C H 1.240123 0.124990 0.440030 0.153 Uiso 0.591(15) 1 calc R U P B 1
C20' C 1.305(2) 0.1826(17) 0.4188(14) 0.102(5) Uani 0.409(15) 1 d D U P B 2
H20D H 1.363763 0.161122 0.452046 0.153 Uiso 0.409(15) 1 calc R U P B 2
H20E H 1.263805 0.132564 0.416955 0.153 Uiso 0.409(15) 1 calc R U P B 2
H20F H 1.336123 0.201069 0.375551 0.153 Uiso 0.409(15) 1 calc R U P B 2
P11 P 0.72274(17) 0.70355(14) 0.14812(9) 0.0395(5) Uani 1 1 d . U . . .
P12 P 0.60586(16) 0.74757(13) 0.25750(9) 0.0367(5) Uani 1 1 d . U . . .
P13 P 0.63718(18) 0.88873(14) 0.15239(10) 0.0443(5) Uani 1 1 d . U . . .
N11 N 0.6700(5) 0.6625(4) 0.2201(3) 0.0366(14) Uani 1 1 d . U . . .
N12 N 0.6579(5) 0.8413(4) 0.2322(3) 0.0396(14) Uani 1 1 d . U . . .
N13 N 0.6392(5) 0.7998(4) 0.1140(3) 0.0406(15) Uani 1 1 d . U . . .
N14 N 0.7227(5) 0.6166(4) 0.1101(2) 0.0408(15) Uani 1 1 d D U . . .
C141 C 0.7334(8) 0.6401(6) 0.0363(3) 0.062(2) Uani 1 1 d D U . . .
H14D H 0.751119 0.703046 0.024437 0.074 Uiso 0.58(4) 1 calc R U P C 1
H14E H 0.795141 0.596393 0.022508 0.074 Uiso 0.58(4) 1 calc R U P C 1
H14F H 0.708855 0.707342 0.021236 0.074 Uiso 0.42(4) 1 calc R U P C 2
H14G H 0.811383 0.624520 0.024626 0.074 Uiso 0.42(4) 1 calc R U P C 2
C142 C 0.6323(18) 0.636(3) -0.0001(9) 0.079(7) Uani 0.58(4) 1 d D U P C 1
H14H H 0.643834 0.652101 -0.047602 0.119 Uiso 0.58(4) 1 calc R U P C 1
H14I H 0.615216 0.573766 0.010686 0.119 Uiso 0.58(4) 1 calc R U P C 1
H14J H 0.571176 0.680464 0.012616 0.119 Uiso 0.58(4) 1 calc R U P C 1
C14B C 0.667(4) 0.589(3) 0.0027(13) 0.079(7) Uani 0.42(4) 1 d D U P C 2
H14K H 0.675063 0.605102 -0.045090 0.119 Uiso 0.42(4) 1 calc R U P C 2
H14L H 0.691935 0.522232 0.017167 0.119 Uiso 0.42(4) 1 calc R U P C 2
H14M H 0.589537 0.604948 0.013781 0.119 Uiso 0.42(4) 1 calc R U P C 2
N15 N 0.8422(5) 0.7370(4) 0.1514(3) 0.0442(15) Uani 1 1 d D U . . .
C151 C 0.9442(6) 0.6673(6) 0.1572(5) 0.059(2) Uani 1 1 d D U . . .
H15E H 0.940431 0.625954 0.125214 0.071 Uiso 1 1 calc R U . . .
H15F H 0.949663 0.629088 0.202040 0.071 Uiso 1 1 calc R U . . .
C152 C 1.0447(7) 0.7103(7) 0.1448(5) 0.076(3) Uani 1 1 d D U . . .
H15G H 1.109880 0.661597 0.149161 0.113 Uiso 1 1 calc R U . . .
H15H H 1.040399 0.747112 0.100109 0.113 Uiso 1 1 calc R U . . .
H15I H 1.049631 0.750247 0.176934 0.113 Uiso 1 1 calc R U . . .
N16 N 0.4755(5) 0.7811(4) 0.2355(3) 0.0405(14) Uani 1 1 d D U . . .
C161 C 0.3963(6) 0.7256(6) 0.2713(4) 0.050(2) Uani 1 1 d D U . . .
H16G H 0.402053 0.725195 0.319183 0.060 Uiso 1 1 calc R U . . .
H16H H 0.415258 0.660977 0.264339 0.060 Uiso 1 1 calc R U . . .
C162 C 0.2788(6) 0.7657(7) 0.2471(5) 0.064(3) Uani 1 1 d D U . . .
H16I H 0.228561 0.728260 0.271221 0.096 Uiso 1 1 calc R U . . .
H16J H 0.259621 0.829354 0.254599 0.096 Uiso 1 1 calc R U . . .
H16K H 0.272811 0.765212 0.199820 0.096 Uiso 1 1 calc R U . . .
N17 N 0.6343(5) 0.6980(4) 0.3326(3) 0.0401(15) Uani 1 1 d D U . . .
C171 C 0.6008(7) 0.7462(6) 0.3885(3) 0.057(2) Uani 1 1 d D U . . .
H17A H 0.664101 0.770170 0.403241 0.068 Uiso 1 1 calc R U . . .
H17B H 0.541660 0.799536 0.373346 0.068 Uiso 1 1 calc R U . . .
C172 C 0.5618(9) 0.6846(7) 0.4446(4) 0.079(3) Uani 1 1 d D U . . .
H17C H 0.540600 0.718829 0.480319 0.119 Uiso 1 1 calc R U . . .
H17D H 0.498214 0.661603 0.430453 0.119 Uiso 1 1 calc R U . . .
H17E H 0.620616 0.632246 0.460338 0.119 Uiso 1 1 calc R U . . .
N18 N 0.5169(6) 0.9509(4) 0.1448(3) 0.0491(17) Uani 1 1 d D U . . .
C181 C 0.4816(8) 1.0270(5) 0.0892(4) 0.060(2) Uani 1 1 d D U . . .
H18D H 0.423420 1.010589 0.063543 0.072 Uiso 1 1 calc R U . . .
H18E H 0.544545 1.034509 0.059755 0.072 Uiso 1 1 calc R U . . .
C182 C 0.4398(13) 1.1159(6) 0.1099(6) 0.118(5) Uani 1 1 d D U . . .
H18F H 0.417641 1.163689 0.070902 0.177 Uiso 1 1 calc R U . . .
H18G H 0.376320 1.109501 0.138231 0.177 Uiso 1 1 calc R U . . .
H18H H 0.497527 1.133436 0.134441 0.177 Uiso 1 1 calc R U . . .
N19 N 0.7424(6) 0.9360(4) 0.1280(3) 0.0566(18) Uani 1 1 d D U . . .
C191 C 0.7501(8) 1.0316(6) 0.1332(5) 0.073(3) Uani 1 1 d D U . . .
H19E H 0.736168 1.040304 0.179228 0.088 Uiso 1 1 calc R U . . .
H19F H 0.693087 1.074884 0.104420 0.088 Uiso 1 1 calc R U . . .
C192 C 0.8591(11) 1.0528(10) 0.1139(8) 0.129(5) Uani 1 1 d D U . . .
H19G H 0.861879 1.116710 0.117827 0.194 Uiso 1 1 calc R U . . .
H19H H 0.915551 1.010661 0.142853 0.194 Uiso 1 1 calc R U . . .
H19I H 0.872512 1.045207 0.068117 0.194 Uiso 1 1 calc R U . . .
P21 P 0.75273(17) 0.41045(14) 0.26948(9) 0.0396(5) Uani 1 1 d . U . . .
N21 N 0.8582(5) 0.4624(4) 0.2504(3) 0.0362(14) Uani 1 1 d . U . . .
P22 P 0.94256(16) 0.45963(14) 0.31163(9) 0.0390(5) Uani 1 1 d . U . . .
N22 N 0.9281(5) 0.3658(4) 0.3696(3) 0.0440(15) Uani 1 1 d . U . . .
P23 P 0.90562(18) 0.27241(15) 0.34180(11) 0.0485(5) Uani 1 1 d . U . . .
N23 N 0.7949(5) 0.3001(4) 0.2945(3) 0.0471(16) Uani 1 1 d . U . . .
N24 N 0.6809(5) 0.4346(4) 0.2008(3) 0.0429(14) Uani 1 1 d D U . . .
C241 C 0.6219(8) 0.3623(6) 0.1841(4) 0.061(2) Uani 1 1 d D U . . .
H24A H 0.646043 0.303823 0.215507 0.073 Uiso 0.80(4) 1 calc R U P D 1
H24B H 0.542178 0.381733 0.189875 0.073 Uiso 0.80(4) 1 calc R U P D 1
H24C H 0.604775 0.322480 0.225443 0.073 Uiso 0.20(4) 1 calc R U P D 2
H24D H 0.551479 0.392935 0.161399 0.073 Uiso 0.20(4) 1 calc R U P D 2
C242 C 0.6406(19) 0.3449(15) 0.1154(7) 0.082(6) Uani 0.80(4) 1 d D U P D 1
H24E H 0.599839 0.297155 0.107712 0.123 Uiso 0.80(4) 1 calc R U P D 1
H24F H 0.615148 0.402135 0.083824 0.123 Uiso 0.80(4) 1 calc R U P D 1
H24G H 0.719119 0.324146 0.109483 0.123 Uiso 0.80(4) 1 calc R U P D 1
C24B C 0.687(5) 0.303(5) 0.141(4) 0.082(6) Uani 0.20(4) 1 d D U P D 2
H24H H 0.644438 0.257562 0.131799 0.123 Uiso 0.20(4) 1 calc R U P D 2
H24I H 0.702464 0.342354 0.099715 0.123 Uiso 0.20(4) 1 calc R U P D 2
H24J H 0.755778 0.271876 0.163780 0.123 Uiso 0.20(4) 1 calc R U P D 2
N25 N 0.6933(5) 0.4603(4) 0.3308(3) 0.0411(14) Uani 1 1 d D U . . .
C251 C 0.5737(6) 0.4619(6) 0.3393(4) 0.060(2) Uani 1 1 d D U . . .
H25A H 0.544382 0.513000 0.362698 0.072 Uiso 0.725(13) 1 calc R U P E 1
H25B H 0.538198 0.476756 0.295022 0.072 Uiso 0.725(13) 1 calc R U P E 1
H25C H 0.535591 0.516454 0.308213 0.072 Uiso 0.275(13) 1 calc R U P E 2
H25D H 0.556747 0.406689 0.324280 0.072 Uiso 0.275(13) 1 calc R U P E 2
C252 C 0.5408(11) 0.3770(9) 0.3752(7) 0.078(4) Uani 0.725(13) 1 d D U P E 1
H25E H 0.460589 0.386086 0.377787 0.116 Uiso 0.725(13) 1 calc R U P E 1
H25F H 0.566761 0.325958 0.351962 0.116 Uiso 0.725(13) 1 calc R U P E 1
H25G H 0.572967 0.362326 0.419868 0.116 Uiso 0.725(13) 1 calc R U P E 1
C25B C 0.523(2) 0.464(3) 0.4030(11) 0.078(4) Uani 0.275(13) 1 d D U P E 2
H25H H 0.443963 0.465307 0.398594 0.116 Uiso 0.275(13) 1 calc R U P E 2
H25I H 0.555821 0.409672 0.434740 0.116 Uiso 0.275(13) 1 calc R U P E 2
H25J H 0.534510 0.520242 0.418555 0.116 Uiso 0.275(13) 1 calc R U P E 2
N26 N 1.0725(5) 0.4338(4) 0.2965(3) 0.0452(15) Uani 1 1 d D U . . .
C261 C 1.1416(6) 0.5057(6) 0.2752(4) 0.053(2) Uani 1 1 d D U . . .
H26A H 1.099114 0.567047 0.278994 0.063 Uiso 1 1 calc R U . . .
H26B H 1.160511 0.506850 0.228324 0.063 Uiso 1 1 calc R U . . .
C262 C 1.2449(7) 0.4878(7) 0.3159(4) 0.063(2) Uani 1 1 d D U . . .
H26C H 1.288033 0.536359 0.300498 0.095 Uiso 1 1 calc R U . . .
H26D H 1.226436 0.487787 0.362255 0.095 Uiso 1 1 calc R U . . .
H26E H 1.287802 0.427621 0.311610 0.095 Uiso 1 1 calc R U . . .
N27 N 0.9011(5) 0.5513(4) 0.3399(3) 0.0437(15) Uani 1 1 d D U . . .
C271 C 0.9656(7) 0.5764(7) 0.3917(4) 0.060(2) Uani 1 1 d D U . . .
H27A H 1.000793 0.519032 0.421215 0.072 Uiso 1 1 calc R U . . .
H27B H 1.024709 0.607546 0.370506 0.072 Uiso 1 1 calc R U . . .
C272 C 0.9000(8) 0.6372(8) 0.4317(5) 0.086(4) Uani 1 1 d D U . . .
H27C H 0.947641 0.650945 0.464790 0.129 Uiso 1 1 calc R U . . .
H27D H 0.866373 0.694955 0.403068 0.129 Uiso 1 1 calc R U . . .
H27E H 0.842430 0.606339 0.453835 0.129 Uiso 1 1 calc R U . . .
N28 N 1.0259(6) 0.2400(4) 0.3103(3) 0.0555(18) Uani 1 1 d D U . . .
C281 C 1.0543(8) 0.1424(6) 0.3002(5) 0.069(3) Uani 1 1 d D U . . .
H28A H 1.135161 0.124639 0.299259 0.083 Uiso 1 1 calc R U . . .
H28B H 1.027664 0.101341 0.337884 0.083 Uiso 1 1 calc R U . . .
C282 C 1.0062(12) 0.1281(8) 0.2380(6) 0.107(4) Uani 1 1 d D U . . .
H28C H 1.027264 0.063141 0.233749 0.160 Uiso 1 1 calc R U . . .
H28D H 0.926047 0.144174 0.239032 0.160 Uiso 1 1 calc R U . . .
H28E H 1.033572 0.167478 0.200396 0.160 Uiso 1 1 calc R U . . .
N29 N 0.8674(6) 0.1969(5) 0.3986(3) 0.0589(19) Uani 1 1 d D U . . .
C291 C 0.9326(8) 0.1473(7) 0.4578(5) 0.081(3) Uani 1 1 d D U . . .
H29A H 0.951476 0.192501 0.483340 0.097 Uiso 1 1 calc R U . . .
H29B H 1.001960 0.112181 0.444125 0.097 Uiso 1 1 calc R U . . .
C292 C 0.8709(10) 0.0824(8) 0.5002(6) 0.105(4) Uani 1 1 d D U . . .
H29C H 0.916081 0.050426 0.539065 0.158 Uiso 1 1 calc R U . . .
H29D H 0.802885 0.117195 0.514359 0.158 Uiso 1 1 calc R U . . .
H29E H 0.853318 0.036957 0.475183 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.968(6) . ?
Zn1 N27 2.002(6) . ?
Zn1 N25 2.114(6) . ?
Zn1 N11 2.184(6) . ?
Zn1 P12 2.717(2) . ?
Zn1 P22 2.900(2) . ?
Zn1 Zn8 3.0320(17) . ?
Zn2 C1 1.968(8) . ?
Zn2 N24 2.091(6) . ?
Zn2 N14 2.153(6) . ?
Zn2 N11 2.276(6) . ?
Zn2 P11 2.787(2) . ?
Zn2 Zn7 2.9554(15) . ?
C1 C2 1.476(10) . ?
Zn3 C3 1.945(8) . ?
Zn3 N18 2.006(6) . ?
Zn3 N16 2.139(6) . ?
Zn3 P13 2.906(2) . ?
Zn3 Zn4 2.9966(16) . ?
C3 C4 1.509(10) . ?
Zn4 C5 1.947(9) . ?
Zn4 N16 2.151(6) . ?
Zn4 N13 2.177(6) . ?
Zn4 N18 2.412(7) . ?
Zn4 P13 2.724(3) . ?
C5 C6 1.427(12) . ?
Zn5 C7 1.957(9) . ?
Zn5 N19 2.001(7) . ?
Zn5 N15 2.177(6) . ?
Zn5 P13 2.883(2) . ?
Zn5 Zn6 3.0681(16) . ?
C7 C8 1.451(13) . ?
Zn6 C9 1.969(9) . ?
Zn6 N12 2.123(6) . ?
Zn6 N15 2.126(6) . ?
Zn6 N19 2.417(7) . ?
Zn6 P13 2.727(3) . ?
C9 C10 1.481(11) . ?
Zn7 C11 1.963(8) . ?
Zn7 N14 2.120(6) . ?
Zn7 N21 2.183(6) . ?
Zn7 N24 2.242(6) . ?
Zn7 P21 2.795(2) . ?
C11 C12 1.488(11) . ?
Zn8 C13 1.954(8) . ?
Zn8 N22 2.059(6) . ?
Zn8 N25 2.064(6) . ?
C13 C14 1.458(10) . ?
Zn9 C15' 1.952(14) . ?
Zn9 C15 1.954(14) . ?
Zn9 N29 1.955(8) . ?
Zn9 N23 2.184(6) . ?
Zn9 P23 2.690(3) . ?
C15 C16 1.464(15) . ?
C15' C16' 1.458(15) . ?
Zn10 C37 1.940(8) . ?
Zn10 N28 2.011(7) . ?
Zn10 N26 2.082(6) . ?
Zn10 Zn11 2.8113(16) . ?
C37 C18 1.465(11) . ?
Zn11 C19 1.938(8) . ?
Zn11 N26 2.172(6) . ?
Zn11 N22 2.178(6) . ?
Zn11 N28 2.345(7) . ?
Zn11 P22 2.813(2) . ?
Zn11 P23 2.841(3) . ?
C19 C20' 1.447(13) . ?
C19 C20 1.450(13) . ?
P11 N14 1.637(6) . ?
P11 N15 1.649(7) . ?
P11 N13 1.661(6) . ?
P11 N11 1.671(5) . ?
P12 N17 1.604(6) . ?
P12 N12 1.641(6) . ?
P12 N16 1.647(6) . ?
P12 N11 1.682(6) . ?
P13 N18 1.604(7) . ?
P13 N19 1.621(7) . ?
P13 N13 1.665(6) . ?
P13 N12 1.673(6) . ?
N14 C141 1.507(8) . ?
C141 C14B 1.477(14) . ?
C141 C142 1.483(13) . ?
N15 C151 1.480(8) . ?
C151 C152 1.497(10) . ?
N16 C161 1.496(8) . ?
C161 C162 1.526(9) . ?
N17 C171 1.486(8) . ?
C171 C172 1.474(10) . ?
N18 C181 1.470(8) . ?
C181 C182 1.475(10) . ?
N19 C191 1.472(9) . ?
C191 C192 1.474(11) . ?
P21 N23 1.629(6) . ?
P21 N24 1.632(6) . ?
P21 N21 1.641(6) . ?
P21 N25 1.681(6) . ?
N21 P22 1.639(6) . ?
P22 N27 1.588(6) . ?
P22 N26 1.627(6) . ?
P22 N22 1.702(6) . ?
N22 P23 1.671(7) . ?
P23 N29 1.600(7) . ?
P23 N23 1.640(7) . ?
P23 N28 1.645(7) . ?
N24 C241 1.496(9) . ?
C241 C24B 1.490(15) . ?
C241 C242 1.496(11) . ?
N25 C251 1.485(8) . ?
C251 C25B 1.453(14) . ?
C251 C252 1.469(11) . ?
N26 C261 1.489(9) . ?
C261 C262 1.496(9) . ?
N27 C271 1.481(9) . ?
C271 C272 1.472(9) . ?
N28 C281 1.494(9) . ?
C281 C282 1.486(11) . ?
N29 C291 1.474(9) . ?
C291 C292 1.491(11) . ?

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 131.4(3) . . ?
N17 Zn1 N25 118.5(2) . . ?
N27 Zn1 N25 99.3(2) . . ?
N17 Zn1 N11 73.5(2) . . ?
N27 Zn1 N11 127.2(2) . . ?
N25 Zn1 N11 104.9(2) . . ?
N17 Zn1 P12 35.74(16) . . ?
N27 Zn1 P12 137.7(2) . . ?
N25 Zn1 P12 122.04(18) . . ?
N11 Zn1 P12 38.25(15) . . ?
N17 Zn1 P22 162.9(2) . . ?
N27 Zn1 P22 31.53(18) . . ?
N25 Zn1 P22 74.65(16) . . ?
N11 Zn1 P22 115.44(15) . . ?
P12 Zn1 P22 148.39(6) . . ?
N17 Zn1 Zn8 121.47(16) . . ?
N27 Zn1 Zn8 67.39(19) . . ?
N25 Zn1 Zn8 42.84(17) . . ?
N11 Zn1 Zn8 147.42(16) . . ?
P12 Zn1 Zn8 151.51(5) . . ?
P22 Zn1 Zn8 59.42(5) . . ?
C1 Zn2 N24 116.5(3) . . ?
C1 Zn2 N14 135.1(3) . . ?
N24 Zn2 N14 94.9(2) . . ?
C1 Zn2 N11 124.5(3) . . ?
N24 Zn2 N11 105.7(2) . . ?
N14 Zn2 N11 69.7(2) . . ?
C1 Zn2 P11 130.2(3) . . ?
N24 Zn2 P11 113.23(18) . . ?
N14 Zn2 P11 35.88(16) . . ?
N11 Zn2 P11 36.82(13) . . ?
C1 Zn2 Zn7 151.0(3) . . ?
N24 Zn2 Zn7 49.18(17) . . ?
N14 Zn2 Zn7 45.79(16) . . ?
N11 Zn2 Zn7 84.31(15) . . ?
P11 Zn2 Zn7 69.64(5) . . ?
C2 C1 Zn2 119.9(7) . . ?
C3 Zn3 N18 137.0(3) . . ?
C3 Zn3 N16 129.3(3) . . ?
N18 Zn3 N16 92.0(2) . . ?
C3 Zn3 P13 154.1(4) . . ?
N18 Zn3 P13 31.90(18) . . ?
N16 Zn3 P13 73.81(16) . . ?
C3 Zn3 Zn4 147.8(5) . . ?
N18 Zn3 Zn4 53.3(2) . . ?
N16 Zn3 Zn4 45.87(16) . . ?
P13 Zn3 Zn4 54.93(6) . . ?
C4 C3 Zn3 118.3(7) . . ?
C5 Zn4 N16 144.8(4) . . ?
C5 Zn4 N13 119.3(4) . . ?
N16 Zn4 N13 95.5(2) . . ?
C5 Zn4 N18 113.5(4) . . ?
N16 Zn4 N18 81.4(2) . . ?
N13 Zn4 N18 70.8(2) . . ?
C5 Zn4 P13 133.3(3) . . ?
N16 Zn4 P13 77.74(17) . . ?
N13 Zn4 P13 37.67(17) . . ?
N18 Zn4 P13 35.74(16) . . ?
C5 Zn4 Zn3 127.0(4) . . ?
N16 Zn4 Zn3 45.54(16) . . ?
N13 Zn4 Zn3 96.99(17) . . ?
N18 Zn4 Zn3 41.82(14) . . ?
P13 Zn4 Zn3 60.85(5) . . ?
C6 C5 Zn4 125.5(9) . . ?
C7 Zn5 N19 140.2(4) . . ?
C7 Zn5 N15 128.6(4) . . ?
N19 Zn5 N15 90.4(2) . . ?
C7 Zn5 P13 151.2(4) . . ?
N19 Zn5 P13 32.9(2) . . ?
N15 Zn5 P13 73.94(15) . . ?
C7 Zn5 Zn6 153.6(5) . . ?
N19 Zn5 Zn6 51.9(2) . . ?
N15 Zn5 Zn6 43.86(17) . . ?
P13 Zn5 Zn6 54.45(6) . . ?
C8 C7 Zn5 119.6(10) . . ?
C9 Zn6 N12 130.4(3) . . ?
C9 Zn6 N15 129.7(3) . . ?
N12 Zn6 N15 96.3(2) . . ?
C9 Zn6 N19 126.1(4) . . ?
N12 Zn6 N19 71.3(2) . . ?
N15 Zn6 N19 81.3(2) . . ?
C9 Zn6 P13 149.9(3) . . ?
N12 Zn6 P13 37.82(16) . . ?
N15 Zn6 P13 78.16(18) . . ?
N19 Zn6 P13 36.09(17) . . ?
C9 Zn6 Zn5 128.7(3) . . ?
N12 Zn6 Zn5 95.56(16) . . ?
N15 Zn6 Zn5 45.20(16) . . ?
N19 Zn6 Zn5 40.66(16) . . ?
P13 Zn6 Zn5 59.32(5) . . ?
C10 C9 Zn6 118.2(9) . . ?
C11 Zn7 N14 124.3(4) . . ?
C11 Zn7 N21 115.2(3) . . ?
N14 Zn7 N21 112.7(2) . . ?
C11 Zn7 N24 129.7(4) . . ?
N14 Zn7 N24 91.5(2) . . ?
N21 Zn7 N24 70.8(2) . . ?
C11 Zn7 P21 125.3(3) . . ?
N14 Zn7 P21 110.00(16) . . ?
N21 Zn7 P21 35.91(17) . . ?
N24 Zn7 P21 35.72(16) . . ?
C11 Zn7 Zn2 151.5(3) . . ?
N14 Zn7 Zn2 46.69(17) . . ?
N21 Zn7 Zn2 90.35(15) . . ?
N24 Zn7 Zn2 44.90(16) . . ?
P21 Zn7 Zn2 68.61(6) . . ?
C12 C11 Zn7 122.4(8) . . ?
C13 Zn8 N22 130.9(4) . . ?
C13 Zn8 N25 133.7(4) . . ?
N22 Zn8 N25 95.3(2) . . ?
C13 Zn8 Zn1 119.7(3) . . ?
N22 Zn8 Zn1 92.09(17) . . ?
N25 Zn8 Zn1 44.13(18) . . ?
C14 C13 Zn8 119.6(8) . . ?
C15' Zn9 N29 150.5(9) . . ?
C15 Zn9 N29 151.2(10) . . ?
C15' Zn9 N23 133.9(9) . . ?
C15 Zn9 N23 134.5(10) . . ?
N29 Zn9 N23 73.4(3) . . ?
C15' Zn9 P23 164.7(12) . . ?
C15 Zn9 P23 171.8(11) . . ?
N29 Zn9 P23 36.11(19) . . ?
N23 Zn9 P23 37.56(19) . . ?
C16 C15 Zn9 118.7(18) . . ?
C16' C15' Zn9 118.1(17) . . ?
C37 Zn10 N28 135.3(4) . . ?
C37 Zn10 N26 122.8(4) . . ?
N28 Zn10 N26 94.9(2) . . ?
C37 Zn10 Zn11 131.7(3) . . ?
N28 Zn10 Zn11 55.2(2) . . ?
N26 Zn10 Zn11 50.04(17) . . ?
C18 C37 Zn10 116.2(7) . . ?
C19 Zn11 N26 135.3(4) . . ?
C19 Zn11 N22 148.5(4) . . ?
N26 Zn11 N22 71.8(2) . . ?
C19 Zn11 N28 121.7(4) . . ?
N26 Zn11 N28 83.7(2) . . ?
N22 Zn11 N28 68.5(2) . . ?
C19 Zn11 Zn10 125.0(3) . . ?
N26 Zn11 Zn10 47.27(17) . . ?
N22 Zn11 Zn10 84.11(16) . . ?
N28 Zn11 Zn10 44.77(17) . . ?
C19 Zn11 P22 159.8(3) . . ?
N26 Zn11 P22 35.23(16) . . ?
N22 Zn11 P22 37.21(16) . . ?
N28 Zn11 P22 78.08(16) . . ?
Zn10 Zn11 P22 64.90(6) . . ?
C19 Zn11 P23 137.1(4) . . ?
N26 Zn11 P23 85.59(18) . . ?
N22 Zn11 P23 35.90(18) . . ?
N28 Zn11 P23 35.38(16) . . ?
Zn10 Zn11 P23 68.85(6) . . ?
P22 Zn11 P23 61.01(7) . . ?
C20' C19 Zn11 119.7(12) . . ?
C20 C19 Zn11 121.5(11) . . ?
N14 P11 N15 115.1(3) . . ?
N14 P11 N13 114.1(3) . . ?
N15 P11 N13 103.4(3) . . ?
N14 P11 N11 100.0(3) . . ?
N15 P11 N11 116.6(3) . . ?
N13 P11 N11 107.8(3) . . ?
N14 P11 Zn2 50.4(2) . . ?
N15 P11 Zn2 151.5(2) . . ?
N13 P11 Zn2 105.0(2) . . ?
N11 P11 Zn2 54.7(2) . . ?
N17 P12 N12 115.6(3) . . ?
N17 P12 N16 117.8(3) . . ?
N12 P12 N16 102.8(3) . . ?
N17 P12 N11 98.5(3) . . ?
N12 P12 N11 109.2(3) . . ?
N16 P12 N11 113.2(3) . . ?
N17 P12 Zn1 45.8(2) . . ?
N12 P12 Zn1 118.7(2) . . ?
N16 P12 Zn1 138.5(2) . . ?
N11 P12 Zn1 53.5(2) . . ?
N18 P13 N19 119.4(4) . . ?
N18 P13 N13 109.3(4) . . ?
N19 P13 N13 107.4(3) . . ?
N18 P13 N12 107.4(3) . . ?
N19 P13 N12 107.6(4) . . ?
N13 P13 N12 104.9(3) . . ?
N18 P13 Zn4 61.5(3) . . ?
N19 P13 Zn4 152.0(3) . . ?
N13 P13 Zn4 53.1(2) . . ?
N12 P13 Zn4 97.8(2) . . ?
N18 P13 Zn6 149.8(3) . . ?
N19 P13 Zn6 61.5(3) . . ?
N13 P13 Zn6 97.9(2) . . ?
N12 P13 Zn6 51.1(2) . . ?
Zn4 P13 Zn6 133.77(8) . . ?
N18 P13 Zn5 137.2(2) . . ?
N19 P13 Zn5 42.1(2) . . ?
N13 P13 Zn5 65.4(2) . . ?
N12 P13 Zn5 115.0(2) . . ?
Zn4 P13 Zn5 115.75(8) . . ?
Zn6 P13 Zn5 66.23(6) . . ?
N18 P13 Zn3 41.4(2) . . ?
N19 P13 Zn3 137.4(3) . . ?
N13 P13 Zn3 115.0(2) . . ?
N12 P13 Zn3 66.4(2) . . ?
Zn4 P13 Zn3 64.22(6) . . ?
Zn6 P13 Zn3 114.89(8) . . ?
Zn5 P13 Zn3 178.59(9) . . ?
P11 N11 P12 112.1(3) . . ?
P11 N11 Zn1 133.8(4) . . ?
P12 N11 Zn1 88.3(2) . . ?
P11 N11 Zn2 88.4(2) . . ?
P12 N11 Zn2 127.6(3) . . ?
Zn1 N11 Zn2 111.8(2) . . ?
P12 N12 P13 116.0(4) . . ?
P12 N12 Zn6 117.9(3) . . ?
P13 N12 Zn6 91.1(3) . . ?
P11 N13 P13 114.8(4) . . ?
P11 N13 Zn4 118.4(3) . . ?
P13 N13 Zn4 89.3(3) . . ?
C141 N14 P11 114.4(5) . . ?
C141 N14 Zn7 108.6(5) . . ?
P11 N14 Zn7 121.2(3) . . ?
C141 N14 Zn2 130.1(5) . . ?
P11 N14 Zn2 93.7(3) . . ?
Zn7 N14 Zn2 87.5(2) . . ?
C14B C141 N14 110.9(13) . . ?
C142 C141 N14 112.9(10) . . ?
C151 N15 P11 119.3(5) . . ?
C151 N15 Zn6 114.5(5) . . ?
P11 N15 Zn6 107.7(3) . . ?
C151 N15 Zn5 118.8(4) . . ?
P11 N15 Zn5 101.5(3) . . ?
Zn6 N15 Zn5 90.9(2) . . ?
N15 C151 C152 112.4(7) . . ?
C161 N16 P12 116.7(5) . . ?
C161 N16 Zn3 118.2(4) . . ?
P12 N16 Zn3 104.3(3) . . ?
C161 N16 Zn4 116.7(5) . . ?
P12 N16 Zn4 108.4(3) . . ?
Zn3 N16 Zn4 88.6(2) . . ?
N16 C161 C162 111.0(6) . . ?
C171 N17 P12 121.6(5) . . ?
C171 N17 Zn1 138.0(5) . . ?
P12 N17 Zn1 98.5(3) . . ?
C172 C171 N17 112.0(7) . . ?
C181 N18 P13 123.9(5) . . ?
C181 N18 Zn3 127.6(5) . . ?
P13 N18 Zn3 106.7(3) . . ?
C181 N18 Zn4 112.3(5) . . ?
P13 N18 Zn4 82.8(3) . . ?
Zn3 N18 Zn4 84.9(2) . . ?
N18 C181 C182 113.2(7) . . ?
C191 N19 P13 123.1(6) . . ?
C191 N19 Zn5 129.5(5) . . ?
P13 N19 Zn5 105.0(4) . . ?
C191 N19 Zn6 111.6(6) . . ?
P13 N19 Zn6 82.4(3) . . ?
Zn5 N19 Zn6 87.4(3) . . ?
N19 C191 C192 111.3(9) . . ?
N23 P21 N24 113.3(3) . . ?
N23 P21 N21 109.9(3) . . ?
N24 P21 N21 103.2(3) . . ?
N23 P21 N25 111.1(3) . . ?
N24 P21 N25 114.7(3) . . ?
N21 P21 N25 103.8(3) . . ?
N23 P21 Zn7 116.3(2) . . ?
N24 P21 Zn7 53.3(2) . . ?
N21 P21 Zn7 51.3(2) . . ?
N25 P21 Zn7 131.6(2) . . ?
P22 N21 P21 115.7(3) . . ?
P22 N21 Zn7 150.5(3) . . ?
P21 N21 Zn7 92.8(3) . . ?
N27 P22 N26 118.1(4) . . ?
N27 P22 N21 105.9(3) . . ?
N26 P22 N21 115.7(3) . . ?
N27 P22 N22 109.7(3) . . ?
N26 P22 N22 100.0(3) . . ?
N21 P22 N22 106.7(3) . . ?
N27 P22 Zn11 120.6(2) . . ?
N26 P22 Zn11 50.4(2) . . ?
N21 P22 Zn11 132.6(2) . . ?
N22 P22 Zn11 50.7(2) . . ?
N27 P22 Zn1 41.3(2) . . ?
N26 P22 Zn1 152.2(2) . . ?
N21 P22 Zn1 68.1(2) . . ?
N22 P22 Zn1 105.1(2) . . ?
Zn11 P22 Zn1 148.54(8) . . ?
P23 N22 P22 116.6(4) . . ?
P23 N22 Zn8 106.3(3) . . ?
P22 N22 Zn8 102.5(3) . . ?
P23 N22 Zn11 94.2(3) . . ?
P22 N22 Zn11 92.1(3) . . ?
Zn8 N22 Zn11 145.5(3) . . ?
N29 P23 N23 99.9(4) . . ?
N29 P23 N28 115.1(4) . . ?
N23 P23 N28 120.1(4) . . ?
N29 P23 N22 112.5(4) . . ?
N23 P23 N22 109.2(3) . . ?
N28 P23 N22 100.5(4) . . ?
N29 P23 Zn9 46.1(3) . . ?
N23 P23 Zn9 54.3(2) . . ?
N28 P23 Zn9 129.9(3) . . ?
N22 P23 Zn9 129.3(2) . . ?
N29 P23 Zn11 110.3(3) . . ?
N23 P23 Zn11 148.1(2) . . ?
N28 P23 Zn11 55.6(3) . . ?
N22 P23 Zn11 49.9(2) . . ?
Zn9 P23 Zn11 156.21(9) . . ?
P21 N23 P23 115.5(4) . . ?
P21 N23 Zn9 135.5(4) . . ?
P23 N23 Zn9 88.2(3) . . ?
C241 N24 P21 118.0(5) . . ?
C241 N24 Zn2 111.3(5) . . ?
P21 N24 Zn2 120.7(3) . . ?
C241 N24 Zn7 125.4(5) . . ?
P21 N24 Zn7 90.9(3) . . ?
Zn2 N24 Zn7 85.9(2) . . ?
C24B C241 N24 112.8(18) . . ?
C242 C241 N24 113.7(8) . . ?
C251 N25 P21 117.0(6) . . ?
C251 N25 Zn8 114.8(4) . . ?
P21 N25 Zn8 109.7(3) . . ?
C251 N25 Zn1 115.0(5) . . ?
P21 N25 Zn1 104.4(3) . . ?
Zn8 N25 Zn1 93.0(3) . . ?
C25B C251 N25 121.6(14) . . ?
C252 C251 N25 116.6(8) . . ?
C261 N26 P22 122.5(5) . . ?
C261 N26 Zn10 114.7(5) . . ?
P22 N26 Zn10 108.3(3) . . ?
C261 N26 Zn11 126.6(5) . . ?
P22 N26 Zn11 94.4(3) . . ?
Zn10 N26 Zn11 82.7(2) . . ?
N26 C261 C262 111.8(7) . . ?
C271 N27 P22 120.5(5) . . ?
C271 N27 Zn1 129.3(5) . . ?
P22 N27 Zn1 107.2(3) . . ?
C272 C271 N27 113.8(7) . . ?
C281 N28 P23 117.7(6) . . ?
C281 N28 Zn10 112.2(5) . . ?
P23 N28 Zn10 121.5(4) . . ?
C281 N28 Zn11 131.0(6) . . ?
P23 N28 Zn11 89.0(3) . . ?
Zn10 N28 Zn11 80.0(3) . . ?
C282 C281 N28 112.7(8) . . ?
C291 N29 P23 125.8(6) . . ?
C291 N29 Zn9 136.0(6) . . ?
P23 N29 Zn9 97.8(3) . . ?
N29 C291 C292 111.2(9) . . ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.146


# start Validation Reply Form
_vrf_PLAT029_phil158a            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.917 Why?  
RESPONSE: Missing cusp of data due to rotation about one axis 
in conjunction with low Laue symmetry.
;
_vrf_PLAT911_phil158a            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.579        995 Report
RESPONSE: Missing cusp of data due to rotation about one axis 
in conjunction with low Laue symmetry.
;
# end Validation Reply Form
_chemical_formula_moiety         'C44 H110 N18 P6 Zn11'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phil235m
_database_code_depnum_ccdc_archive 'CCDC 2383655'
loop_
_audit_author_name
_audit_author_address
'Alexander Steiner'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_formula_sum            'C36 H96 N18 P6 Zn12'
_chemical_formula_weight         1751.56

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   11.922(3)
_cell_length_b                   12.490(3)
_cell_length_c                   25.336(7)
_cell_angle_alpha                91.175(4)
_cell_angle_beta                 99.758(4)
_cell_angle_gamma                118.034(4)
_cell_volume                     3259.9(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3503
_cell_measurement_theta_min      4.578
_cell_measurement_theta_max      47.832

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            15773
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.642
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_full        24.406
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10536
_reflns_number_gt                5851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;
 Three ethyl groups are disordered.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+2.5152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10536
_refine_ls_number_parameters     676
_refine_ls_number_restraints     1200
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2103
_refine_ls_wR_factor_gt          0.1782
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.65175(14) 0.68397(12) 0.21918(5) 0.0588(4) Uani 1 1 d . U . . .
C1 C 0.5404(15) 0.7430(13) 0.1757(5) 0.095(4) Uani 1 1 d . U . . .
H1A H 0.547551 0.737446 0.137486 0.114 Uiso 1 1 calc R U . . .
H1B H 0.448732 0.688686 0.177748 0.114 Uiso 1 1 calc R U . . .
C2 C 0.576(2) 0.8708(16) 0.1940(8) 0.160(8) Uani 1 1 d . U . . .
H2A H 0.517898 0.894537 0.171183 0.240 Uiso 1 1 calc R U . . .
H2B H 0.566812 0.876628 0.231514 0.240 Uiso 1 1 calc R U . . .
H2C H 0.665695 0.925419 0.191226 0.240 Uiso 1 1 calc R U . . .
Zn2 Zn 0.53643(14) 0.24510(13) 0.16070(6) 0.0726(5) Uani 1 1 d . U . . .
C3 C 0.4345(17) 0.1086(15) 0.1050(7) 0.132(6) Uani 1 1 d . U . . .
H3A H 0.488600 0.116590 0.078147 0.159 Uiso 1 1 calc R U . . .
H3B H 0.419384 0.033332 0.121745 0.159 Uiso 1 1 calc R U . . .
C4 C 0.313(2) 0.0903(17) 0.0765(8) 0.163(9) Uani 1 1 d . U . . .
H4A H 0.273801 0.017988 0.049900 0.244 Uiso 1 1 calc R U . . .
H4B H 0.255354 0.078275 0.101852 0.244 Uiso 1 1 calc R U . . .
H4C H 0.324968 0.162012 0.058004 0.244 Uiso 1 1 calc R U . . .
Zn3 Zn 1.07744(12) 0.55364(14) 0.27871(5) 0.0600(4) Uani 1 1 d . U . . .
C5 C 1.2659(13) 0.6219(16) 0.2831(6) 0.107(5) Uani 1 1 d D U . . .
H5A H 1.290011 0.560120 0.296619 0.128 Uiso 1 1 calc R U . A 1
H5B H 1.281451 0.630942 0.245887 0.128 Uiso 1 1 calc R U . A 1
C6 C 1.352(3) 0.734(3) 0.3147(16) 0.136(9) Uani 0.54(3) 1 d D U P B 1
H6A H 1.441675 0.754735 0.312650 0.204 Uiso 0.54(3) 1 calc R U P B 1
H6B H 1.333641 0.797731 0.301234 0.204 Uiso 0.54(3) 1 calc R U P B 1
H6C H 1.342250 0.726506 0.352256 0.204 Uiso 0.54(3) 1 calc R U P B 1
C6' C 1.313(4) 0.749(2) 0.277(2) 0.136(9) Uani 0.46(3) 1 d D U P B 2
H6'1 H 1.406718 0.788665 0.278957 0.204 Uiso 0.46(3) 1 calc R U P B 2
H6'2 H 1.269496 0.757220 0.242240 0.204 Uiso 0.46(3) 1 calc R U P B 2
H6'3 H 1.294404 0.787306 0.306182 0.204 Uiso 0.46(3) 1 calc R U P B 2
Zn4 Zn 0.90338(16) 0.58824(14) 0.08602(5) 0.0672(4) Uani 1 1 d . U . . .
C7 C 0.9523(16) 0.6172(14) 0.0145(5) 0.090(4) Uani 1 1 d . U . . .
H7A H 1.044120 0.636636 0.018208 0.108 Uiso 1 1 calc R U . . .
H7B H 0.898492 0.541196 -0.010576 0.108 Uiso 1 1 calc R U . . .
C8 C 0.9354(15) 0.7208(13) -0.0101(5) 0.093(4) Uani 1 1 d . U . . .
H8A H 0.961022 0.730488 -0.045160 0.140 Uiso 1 1 calc R U . . .
H8B H 0.844278 0.701446 -0.014781 0.140 Uiso 1 1 calc R U . . .
H8C H 0.990029 0.796967 0.014027 0.140 Uiso 1 1 calc R U . . .
Zn5 Zn 0.79402(18) 0.73142(14) 0.10768(6) 0.0804(5) Uani 1 1 d . U . . .
C9 C 0.774(2) 0.8661(15) 0.0797(8) 0.139(6) Uani 1 1 d . U . . .
H9A H 0.721999 0.838188 0.042475 0.167 Uiso 1 1 calc R U . . .
H9B H 0.722556 0.884958 0.101599 0.167 Uiso 1 1 calc R U . . .
C10 C 0.886(2) 0.9733(16) 0.0788(9) 0.183(10) Uani 1 1 d . U . . .
H10A H 0.863889 1.034193 0.063915 0.275 Uiso 1 1 calc R U . . .
H10B H 0.937682 1.004265 0.115497 0.275 Uiso 1 1 calc R U . . .
H10C H 0.937123 0.957323 0.056156 0.275 Uiso 1 1 calc R U . . .
Zn6 Zn 0.80580(18) 0.31611(16) 0.06972(6) 0.0859(5) Uani 1 1 d . U . . .
C11 C 0.6945(17) 0.1847(15) 0.0130(6) 0.113(5) Uani 1 1 d . U . . .
H11A H 0.741942 0.140526 0.005857 0.136 Uiso 1 1 calc R U . . .
H11B H 0.617834 0.126985 0.026871 0.136 Uiso 1 1 calc R U . . .
C12 C 0.647(2) 0.2158(19) -0.0399(6) 0.163(9) Uani 1 1 d . U . . .
H12A H 0.591585 0.140823 -0.064635 0.245 Uiso 1 1 calc R U . . .
H12B H 0.595971 0.256692 -0.034202 0.245 Uiso 1 1 calc R U . . .
H12C H 0.720674 0.270298 -0.055316 0.245 Uiso 1 1 calc R U . . .
Zn7 Zn 0.99860(14) 0.73991(13) 0.32939(5) 0.0644(4) Uani 1 1 d . U . . .
C13 C 1.149(3) 0.8239(18) 0.3937(11) 0.090(7) Uani 0.68(3) 1 d D U P C 1
H13A H 1.114107 0.818838 0.426939 0.108 Uiso 0.68(3) 1 calc R U P C 1
H13B H 1.200674 0.780461 0.397514 0.108 Uiso 0.68(3) 1 calc R U P C 1
C14 C 1.232(3) 0.9503(18) 0.3884(12) 0.119(9) Uani 0.68(3) 1 d D U P C 1
H14A H 1.303038 0.986960 0.420122 0.178 Uiso 0.68(3) 1 calc R U P C 1
H14B H 1.268482 0.955724 0.355952 0.178 Uiso 0.68(3) 1 calc R U P C 1
H14C H 1.181926 0.994096 0.385373 0.178 Uiso 0.68(3) 1 calc R U P C 1
C13' C 1.133(5) 0.871(6) 0.387(3) 0.090(7) Uani 0.32(3) 1 d D U P C 2
H13C H 1.130222 0.947671 0.380504 0.108 Uiso 0.32(3) 1 calc R U P C 2
H13D H 1.107302 0.848909 0.422007 0.108 Uiso 0.32(3) 1 calc R U P C 2
C14' C 1.266(4) 0.897(6) 0.393(3) 0.119(9) Uani 0.32(3) 1 d D U P C 2
H14D H 1.320116 0.962845 0.422357 0.178 Uiso 0.32(3) 1 calc R U P C 2
H14E H 1.272457 0.823834 0.400953 0.178 Uiso 0.32(3) 1 calc R U P C 2
H14F H 1.295491 0.923087 0.359244 0.178 Uiso 0.32(3) 1 calc R U P C 2
Zn8 Zn 0.87891(12) 0.29144(11) 0.29025(5) 0.0524(4) Uani 1 1 d . U . . .
C15 C 0.9119(13) 0.1639(13) 0.3207(6) 0.084(4) Uani 1 1 d . U . . .
H15A H 0.879380 0.148354 0.354716 0.101 Uiso 1 1 calc R U . . .
H15B H 0.859237 0.088091 0.295484 0.101 Uiso 1 1 calc R U . . .
C16 C 1.0456(15) 0.1856(16) 0.3322(7) 0.121(6) Uani 1 1 d . U . . .
H16A H 1.048181 0.114911 0.347228 0.181 Uiso 1 1 calc R U . . .
H16B H 1.079087 0.197975 0.298840 0.181 Uiso 1 1 calc R U . . .
H16C H 1.099321 0.258511 0.358341 0.181 Uiso 1 1 calc R U . . .
Zn9 Zn 0.44726(13) 0.39327(14) 0.21822(6) 0.0676(4) Uani 1 1 d . U . . .
C17 C 0.2620(12) 0.3321(14) 0.2151(6) 0.097(4) Uani 1 1 d . U . . .
H17A H 0.245304 0.328543 0.252173 0.116 Uiso 1 1 calc R U . . .
H17B H 0.235157 0.388915 0.197591 0.116 Uiso 1 1 calc R U . . .
C18 C 0.1818(16) 0.2050(17) 0.1835(8) 0.146(7) Uani 1 1 d . U . . .
H18A H 0.089480 0.176230 0.182490 0.219 Uiso 1 1 calc R U . . .
H18B H 0.197289 0.208750 0.146656 0.219 Uiso 1 1 calc R U . . .
H18C H 0.207422 0.148453 0.201170 0.219 Uiso 1 1 calc R U . . .
Zn10 Zn 0.63134(16) 0.39784(17) 0.41422(6) 0.0818(5) Uani 1 1 d . . . . .
C19 C 0.5789(18) 0.3614(17) 0.4870(7) 0.126(6) Uani 1 1 d . U . . .
H19A H 0.649384 0.425463 0.514510 0.152 Uiso 1 1 calc R U . . .
H19B H 0.501054 0.371472 0.486014 0.152 Uiso 1 1 calc R U . . .
C20 C 0.552(2) 0.2498(19) 0.5053(8) 0.163(8) Uani 1 1 d . U . . .
H20A H 0.528457 0.247646 0.540625 0.245 Uiso 1 1 calc R U . . .
H20B H 0.479345 0.184166 0.479703 0.245 Uiso 1 1 calc R U . . .
H20C H 0.628602 0.238495 0.508378 0.245 Uiso 1 1 calc R U . . .
Zn11 Zn 0.84064(17) 0.62395(17) 0.43455(5) 0.0823(5) Uani 1 1 d . U . . .
C21 C 0.9100(17) 0.7537(17) 0.4921(6) 0.119(5) Uani 1 1 d D U . . .
H21A H 0.955167 0.731708 0.522892 0.142 Uiso 1 1 calc R U . D 1
H21B H 0.976747 0.827583 0.480085 0.142 Uiso 1 1 calc R U . D 1
C22 C 0.824(3) 0.787(4) 0.5118(14) 0.144(10) Uani 0.67(4) 1 d D U P E 1
H22A H 0.872714 0.853783 0.540958 0.216 Uiso 0.67(4) 1 calc R U P E 1
H22B H 0.780094 0.812301 0.482449 0.216 Uiso 0.67(4) 1 calc R U P E 1
H22C H 0.758402 0.715928 0.525478 0.216 Uiso 0.67(4) 1 calc R U P E 1
C22' C 0.885(8) 0.855(5) 0.488(3) 0.144(10) Uani 0.33(4) 1 d D U P E 2
H22D H 0.928956 0.911010 0.521509 0.216 Uiso 0.33(4) 1 calc R U P E 2
H22E H 0.918269 0.897690 0.457647 0.216 Uiso 0.33(4) 1 calc R U P E 2
H22F H 0.791592 0.825337 0.482595 0.216 Uiso 0.33(4) 1 calc R U P E 2
Zn12 Zn 0.58029(17) 0.14554(16) 0.37126(7) 0.0938(6) Uani 1 1 d . U . . .
C23 C 0.6114(17) 0.0128(13) 0.3949(7) 0.118(6) Uani 1 1 d . U . . .
H23A H 0.525437 -0.058927 0.393863 0.141 Uiso 1 1 calc R U . . .
H23B H 0.649967 -0.008007 0.367406 0.141 Uiso 1 1 calc R U . . .
C24 C 0.692(2) 0.0256(17) 0.4475(8) 0.180(10) Uani 1 1 d . U . . .
H24A H 0.696573 -0.050181 0.452245 0.270 Uiso 1 1 calc R U . . .
H24B H 0.779911 0.093352 0.449428 0.270 Uiso 1 1 calc R U . . .
H24C H 0.654498 0.042071 0.476072 0.270 Uiso 1 1 calc R U . . .
P11 P 0.6696(3) 0.4947(3) 0.14386(10) 0.0505(8) Uani 1 1 d . U . . .
P12 P 0.8655(3) 0.4299(2) 0.18220(9) 0.0430(7) Uani 1 1 d . U . . .
P13 P 0.9169(3) 0.6725(2) 0.20395(10) 0.0466(7) Uani 1 1 d . U . . .
N11 N 0.7578(8) 0.6205(7) 0.1844(3) 0.0443(19) Uani 1 1 d . U . . .
N12 N 0.9410(8) 0.5576(7) 0.2210(3) 0.0397(18) Uani 1 1 d . U . . .
N13 N 0.7150(8) 0.3933(7) 0.1601(3) 0.051(2) Uani 1 1 d . U . . .
N14 N 0.5181(9) 0.4268(8) 0.1485(3) 0.061(2) Uani 1 1 d . U . . .
C140 C 0.4206(13) 0.4434(13) 0.1082(5) 0.095(5) Uani 1 1 d . U . . .
H14G H 0.353380 0.442752 0.125973 0.143 Uiso 1 1 calc R U . . .
H14H H 0.380607 0.376771 0.078712 0.143 Uiso 1 1 calc R U . . .
H14I H 0.464447 0.521636 0.093798 0.143 Uiso 1 1 calc R U . . .
N15 N 0.7025(10) 0.5439(9) 0.0859(3) 0.067(3) Uani 1 1 d . U . . .
C150 C 0.6248(15) 0.4558(13) 0.0354(4) 0.099(5) Uani 1 1 d . U . . .
H15C H 0.672857 0.482221 0.006176 0.149 Uiso 1 1 calc R U . . .
H15D H 0.541081 0.454455 0.024914 0.149 Uiso 1 1 calc R U . . .
H15E H 0.610130 0.373799 0.042290 0.149 Uiso 1 1 calc R U . . .
N16 N 0.8917(8) 0.3319(7) 0.2142(3) 0.048(2) Uani 1 1 d . U . . .
C160 C 0.8628(15) 0.2187(11) 0.1816(5) 0.088(5) Uani 1 1 d . U . . .
H16D H 0.883675 0.166399 0.205010 0.133 Uiso 1 1 calc R U . . .
H16E H 0.915060 0.239732 0.153691 0.133 Uiso 1 1 calc R U . . .
H16F H 0.770447 0.175238 0.164544 0.133 Uiso 1 1 calc R U . . .
N17 N 0.9220(9) 0.4457(8) 0.1240(3) 0.052(2) Uani 1 1 d . U . . .
C170 C 1.0666(12) 0.4857(12) 0.1330(4) 0.073(4) Uani 1 1 d . U . . .
H17C H 1.095634 0.502949 0.098744 0.110 Uiso 1 1 calc R U . . .
H17D H 1.081987 0.420308 0.147202 0.110 Uiso 1 1 calc R U . . .
H17E H 1.115000 0.559485 0.158938 0.110 Uiso 1 1 calc R U . . .
N18 N 0.9832(9) 0.7745(8) 0.2546(3) 0.059(2) Uani 1 1 d . U . . .
C180 C 0.9964(15) 0.8974(10) 0.2475(6) 0.091(5) Uani 1 1 d . U . . .
H18D H 1.083894 0.960083 0.265138 0.136 Uiso 1 1 calc R U . . .
H18E H 0.932187 0.906926 0.263697 0.136 Uiso 1 1 calc R U . . .
H18F H 0.982011 0.906136 0.208951 0.136 Uiso 1 1 calc R U . . .
N19 N 0.9660(10) 0.7253(8) 0.1480(3) 0.059(2) Uani 1 1 d . U . . .
C190 C 1.1074(13) 0.8125(12) 0.1527(5) 0.087(4) Uani 1 1 d . U . . .
H19C H 1.129921 0.815315 0.117141 0.130 Uiso 1 1 calc R U . . .
H19D H 1.158851 0.785127 0.177422 0.130 Uiso 1 1 calc R U . . .
H19E H 1.125956 0.894108 0.166708 0.130 Uiso 1 1 calc R U . . .
P21 P 0.8575(3) 0.4659(3) 0.35329(10) 0.0478(7) Uani 1 1 d . U . . .
P22 P 0.6024(3) 0.3201(3) 0.29240(12) 0.0534(8) Uani 1 1 d . U . . .
P23 P 0.6901(3) 0.5685(3) 0.32354(11) 0.0511(7) Uani 1 1 d . U . . .
N21 N 0.8382(8) 0.5839(8) 0.3386(3) 0.048(2) Uani 1 1 d . U . . .
N22 N 0.5986(8) 0.4455(8) 0.2805(3) 0.051(2) Uani 1 1 d . U . . .
N23 N 0.7498(8) 0.3416(7) 0.3134(3) 0.0448(19) Uani 1 1 d . U . . .
N24 N 0.9949(8) 0.4805(8) 0.3428(3) 0.051(2) Uani 1 1 d . U . . .
C240 C 1.1023(11) 0.5078(12) 0.3901(4) 0.067(3) Uani 1 1 d . U . . .
H24D H 1.184935 0.540363 0.377934 0.101 Uiso 1 1 calc R U . . .
H24E H 1.085753 0.432605 0.406366 0.101 Uiso 1 1 calc R U . . .
H24F H 1.106661 0.568168 0.416764 0.101 Uiso 1 1 calc R U . . .
N25 N 0.8364(9) 0.4567(10) 0.4151(3) 0.065(3) Uani 1 1 d . U . . .
C250 C 0.8640(13) 0.3700(13) 0.4483(4) 0.082(4) Uani 1 1 d . U . . .
H25A H 0.808727 0.344362 0.475133 0.123 Uiso 1 1 calc R U . . .
H25B H 0.955410 0.411030 0.466741 0.123 Uiso 1 1 calc R U . . .
H25C H 0.845904 0.298197 0.424737 0.123 Uiso 1 1 calc R U . . .
N26 N 0.5193(9) 0.2269(8) 0.2391(4) 0.067(2) Uani 1 1 d . U . . .
C260 C 0.4662(14) 0.0956(11) 0.2457(6) 0.102(5) Uani 1 1 d . U . . .
H26A H 0.385807 0.048188 0.218891 0.154 Uiso 1 1 calc R U . . .
H26B H 0.447934 0.082273 0.282005 0.154 Uiso 1 1 calc R U . . .
H26C H 0.529646 0.069377 0.240621 0.154 Uiso 1 1 calc R U . . .
N27 N 0.5352(9) 0.2665(10) 0.3477(5) 0.081(3) Uani 1 1 d . U . . .
C270 C 0.3928(12) 0.2366(14) 0.3394(7) 0.111(6) Uani 1 1 d . U . . .
H27A H 0.360728 0.210756 0.372516 0.167 Uiso 1 1 calc R U . . .
H27B H 0.341122 0.170631 0.309813 0.167 Uiso 1 1 calc R U . . .
H27C H 0.385539 0.309346 0.330398 0.167 Uiso 1 1 calc R U . . .
N28 N 0.6871(10) 0.6801(9) 0.2971(3) 0.062(2) Uani 1 1 d . U . . .
C280 C 0.7391(14) 0.7990(11) 0.3309(5) 0.084(4) Uani 1 1 d . U . . .
H28A H 0.691025 0.841304 0.316564 0.126 Uiso 1 1 calc R U . . .
H28B H 0.831223 0.849743 0.330161 0.126 Uiso 1 1 calc R U . . .
H28C H 0.729297 0.784198 0.368054 0.126 Uiso 1 1 calc R U . . .
N29 N 0.6511(9) 0.5549(10) 0.3835(3) 0.068(3) Uani 1 1 d . U . . .
C290 C 0.5380(14) 0.5721(15) 0.3901(5) 0.099(5) Uani 1 1 d . U . . .
H29A H 0.499270 0.526460 0.419101 0.149 Uiso 1 1 calc R U . . .
H29B H 0.473081 0.541940 0.356383 0.149 Uiso 1 1 calc R U . . .
H29C H 0.567487 0.659034 0.399310 0.149 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N28 1.953(8) . ?
Zn1 C1 1.994(11) . ?
Zn1 N11 2.072(8) . ?
C1 C2 1.487(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Zn2 C3 1.935(13) . ?
Zn2 N26 2.038(10) . ?
Zn2 N13 2.065(9) . ?
Zn2 N14 2.400(9) . ?
Zn2 P11 2.838(3) . ?
Zn2 Zn9 2.990(2) . ?
C3 C4 1.42(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Zn3 C5 1.974(14) . ?
Zn3 N12 2.014(7) . ?
Zn3 N24 2.049(8) . ?
Zn3 Zn8 3.066(2) . ?
C5 C6 1.406(18) . ?
C5 C6' 1.433(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
Zn4 C7 1.986(11) . ?
Zn4 N19 2.059(9) . ?
Zn4 N17 2.124(8) . ?
Zn4 N15 2.190(10) . ?
Zn4 Zn5 2.7555(19) . ?
Zn4 Zn6 3.023(2) . ?
C7 C8 1.529(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Zn5 C9 1.939(13) . ?
Zn5 N15 2.079(10) . ?
Zn5 N19 2.167(10) . ?
Zn5 N11 2.392(7) . ?
Zn5 P11 2.869(3) . ?
Zn5 P13 2.917(3) . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Zn6 N17 1.893(9) . ?
Zn6 C11 1.931(13) . ?
C11 C12 1.50(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Zn7 N18 1.949(9) . ?
Zn7 C13' 2.01(6) . ?
Zn7 C13 2.04(3) . ?
Zn7 N21 2.043(9) . ?
C13 C14 1.441(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13' C14' 1.43(2) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
Zn8 C15 1.955(11) . ?
Zn8 N16 2.016(8) . ?
Zn8 N23 2.073(8) . ?
Zn8 N24 2.333(9) . ?
Zn8 P21 2.808(3) . ?
C15 C16 1.460(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Zn9 C17 1.955(13) . ?
Zn9 N22 2.014(8) . ?
Zn9 N14 2.051(10) . ?
Zn9 P22 2.875(3) . ?
C17 C18 1.53(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Zn10 C19 2.038(15) . ?
Zn10 N29 2.049(10) . ?
Zn10 N27 2.076(13) . ?
Zn10 N25 2.193(9) . ?
Zn10 Zn11 2.711(3) . ?
Zn10 Zn12 3.052(3) . ?
C19 C20 1.38(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Zn11 C21 1.916(14) . ?
Zn11 N25 2.112(10) . ?
Zn11 N29 2.158(10) . ?
Zn11 N21 2.466(7) . ?
Zn11 P21 2.919(3) . ?
C21 C22' 1.428(19) . ?
C21 C22 1.429(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
Zn12 N27 1.902(9) . ?
Zn12 C23 1.946(13) . ?
C23 C24 1.46(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
P11 N14 1.622(10) . ?
P11 N11 1.626(8) . ?
P11 N13 1.630(8) . ?
P11 N15 1.640(9) . ?
P12 N16 1.602(8) . ?
P12 N12 1.615(8) . ?
P12 N13 1.619(9) . ?
P12 N17 1.700(8) . ?
P13 N18 1.592(9) . ?
P13 N12 1.644(7) . ?
P13 N19 1.657(9) . ?
P13 N11 1.666(9) . ?
N14 C140 1.507(13) . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C140 H14I 0.9800 . ?
N15 C150 1.514(14) . ?
C150 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
N16 C160 1.482(13) . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
N17 C170 1.525(14) . ?
C170 H17C 0.9800 . ?
C170 H17D 0.9800 . ?
C170 H17E 0.9800 . ?
N18 C180 1.485(14) . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
N19 C190 1.497(15) . ?
C190 H19C 0.9800 . ?
C190 H19D 0.9800 . ?
C190 H19E 0.9800 . ?
P21 N25 1.626(8) . ?
P21 N24 1.629(9) . ?
P21 N21 1.635(9) . ?
P21 N23 1.645(9) . ?
P22 N26 1.599(10) . ?
P22 N22 1.621(8) . ?
P22 N23 1.637(8) . ?
P22 N27 1.723(10) . ?
P23 N28 1.572(9) . ?
P23 N22 1.641(9) . ?
P23 N29 1.651(9) . ?
P23 N21 1.659(9) . ?
N24 C240 1.498(12) . ?
C240 H24D 0.9800 . ?
C240 H24E 0.9800 . ?
C240 H24F 0.9800 . ?
N25 C250 1.506(14) . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
N26 C260 1.479(14) . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
N27 C270 1.531(15) . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
N28 C280 1.492(14) . ?
C280 H28A 0.9800 . ?
C280 H28B 0.9800 . ?
C280 H28C 0.9800 . ?
N29 C290 1.497(14) . ?
C290 H29A 0.9800 . ?
C290 H29B 0.9800 . ?
C290 H29C 0.9800 . ?

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
N28 Zn1 C1 129.0(5) . . ?
N28 Zn1 N11 108.9(3) . . ?
C1 Zn1 N11 122.0(5) . . ?
C2 C1 Zn1 113.2(11) . . ?
C2 C1 H1A 108.9 . . ?
Zn1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
Zn1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 Zn2 N26 121.1(7) . . ?
C3 Zn2 N13 126.9(6) . . ?
N26 Zn2 N13 107.6(3) . . ?
C3 Zn2 N14 117.0(6) . . ?
N26 Zn2 N14 100.9(3) . . ?
N13 Zn2 N14 68.9(3) . . ?
C3 Zn2 P11 125.9(6) . . ?
N26 Zn2 P11 111.2(3) . . ?
N13 Zn2 P11 34.5(2) . . ?
N14 Zn2 P11 34.8(2) . . ?
C3 Zn2 Zn9 128.0(6) . . ?
N26 Zn2 Zn9 59.5(2) . . ?
N13 Zn2 Zn9 93.4(2) . . ?
N14 Zn2 Zn9 43.0(2) . . ?
P11 Zn2 Zn9 68.65(7) . . ?
C4 C3 Zn2 119.6(14) . . ?
C4 C3 H3A 107.4 . . ?
Zn2 C3 H3A 107.4 . . ?
C4 C3 H3B 107.4 . . ?
Zn2 C3 H3B 107.4 . . ?
H3A C3 H3B 107.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 Zn3 N12 130.1(5) . . ?
C5 Zn3 N24 120.9(5) . . ?
N12 Zn3 N24 108.6(3) . . ?
C5 Zn3 Zn8 128.1(5) . . ?
N12 Zn3 Zn8 88.1(2) . . ?
N24 Zn3 Zn8 49.5(2) . . ?
C6 C5 Zn3 119.5(18) . . ?
C6' C5 Zn3 105(2) . . ?
C6 C5 H5A 107.4 . . ?
Zn3 C5 H5A 107.4 . . ?
C6 C5 H5B 107.4 . . ?
Zn3 C5 H5B 107.4 . . ?
H5A C5 H5B 107.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6' H6'1 109.5 . . ?
C5 C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C5 C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
C7 Zn4 N19 123.5(5) . . ?
C7 Zn4 N17 116.9(4) . . ?
N19 Zn4 N17 104.3(3) . . ?
C7 Zn4 N15 114.3(5) . . ?
N19 Zn4 N15 89.5(4) . . ?
N17 Zn4 N15 103.6(3) . . ?
C7 Zn4 Zn5 108.9(4) . . ?
N19 Zn4 Zn5 51.0(3) . . ?
N17 Zn4 Zn5 133.7(2) . . ?
N15 Zn4 Zn5 48.1(3) . . ?
C7 Zn4 Zn6 94.5(4) . . ?
N19 Zn4 Zn6 139.3(2) . . ?
N17 Zn4 Zn6 38.4(2) . . ?
N15 Zn4 Zn6 86.8(3) . . ?
Zn5 Zn4 Zn6 134.35(8) . . ?
C8 C7 Zn4 113.5(9) . . ?
C8 C7 H7A 108.9 . . ?
Zn4 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
Zn4 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 Zn5 N15 135.1(7) . . ?
C9 Zn5 N19 130.4(7) . . ?
N15 Zn5 N19 89.7(3) . . ?
C9 Zn5 N11 138.6(6) . . ?
N15 Zn5 N11 68.1(3) . . ?
N19 Zn5 N11 67.8(3) . . ?
C9 Zn5 Zn4 139.1(6) . . ?
N15 Zn5 Zn4 51.6(3) . . ?
N19 Zn5 Zn4 47.6(2) . . ?
N11 Zn5 Zn4 81.98(18) . . ?
C9 Zn5 P11 146.5(6) . . ?
N15 Zn5 P11 34.2(2) . . ?
N19 Zn5 P11 81.5(2) . . ?
N11 Zn5 P11 34.52(19) . . ?
Zn4 Zn5 P11 67.10(7) . . ?
C9 Zn5 P13 140.7(6) . . ?
N15 Zn5 P13 83.3(2) . . ?
N19 Zn5 P13 34.2(2) . . ?
N11 Zn5 P13 34.8(2) . . ?
Zn4 Zn5 P13 66.18(7) . . ?
P11 Zn5 P13 59.02(8) . . ?
C10 C9 Zn5 116.9(15) . . ?
C10 C9 H9A 108.1 . . ?
Zn5 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
Zn5 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N17 Zn6 C11 177.2(6) . . ?
N17 Zn6 Zn4 44.2(2) . . ?
C11 Zn6 Zn4 136.1(5) . . ?
C12 C11 Zn6 118.4(12) . . ?
C12 C11 H11A 107.7 . . ?
Zn6 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
Zn6 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N18 Zn7 C13' 120(2) . . ?
N18 Zn7 C13 130.7(7) . . ?
N18 Zn7 N21 110.5(3) . . ?
C13' Zn7 N21 128(2) . . ?
C13 Zn7 N21 118.6(7) . . ?
C14 C13 Zn7 112(2) . . ?
C14 C13 H13A 109.2 . . ?
Zn7 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
Zn7 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14' C13' Zn7 119(5) . . ?
C14' C13' H13C 107.7 . . ?
Zn7 C13' H13C 107.7 . . ?
C14' C13' H13D 107.7 . . ?
Zn7 C13' H13D 107.7 . . ?
H13C C13' H13D 107.1 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C15 Zn8 N16 123.5(5) . . ?
C15 Zn8 N23 123.7(4) . . ?
N16 Zn8 N23 107.0(3) . . ?
C15 Zn8 N24 114.0(5) . . ?
N16 Zn8 N24 104.3(3) . . ?
N23 Zn8 N24 70.7(3) . . ?
C15 Zn8 P21 123.0(4) . . ?
N16 Zn8 P21 112.5(2) . . ?
N23 Zn8 P21 35.5(2) . . ?
N24 Zn8 P21 35.4(2) . . ?
C15 Zn8 Zn3 128.1(4) . . ?
N16 Zn8 Zn3 64.1(2) . . ?
N23 Zn8 Zn3 93.9(2) . . ?
N24 Zn8 Zn3 41.9(2) . . ?
P21 Zn8 Zn3 67.55(7) . . ?
C16 C15 Zn8 118.0(11) . . ?
C16 C15 H15A 107.8 . . ?
Zn8 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
Zn8 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 Zn9 N22 132.2(5) . . ?
C17 Zn9 N14 119.7(5) . . ?
N22 Zn9 N14 108.0(3) . . ?
C17 Zn9 P22 123.0(4) . . ?
N22 Zn9 P22 33.2(2) . . ?
N14 Zn9 P22 108.8(2) . . ?
C17 Zn9 Zn2 119.9(5) . . ?
N22 Zn9 Zn2 91.0(2) . . ?
N14 Zn9 Zn2 53.0(2) . . ?
P22 Zn9 Zn2 68.54(8) . . ?
C18 C17 Zn9 110.9(11) . . ?
C18 C17 H17A 109.5 . . ?
Zn9 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
Zn9 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 Zn10 N29 120.0(5) . . ?
C19 Zn10 N27 120.4(6) . . ?
N29 Zn10 N27 103.3(4) . . ?
C19 Zn10 N25 114.8(6) . . ?
N29 Zn10 N25 90.0(4) . . ?
N27 Zn10 N25 103.1(3) . . ?
C19 Zn10 Zn11 104.3(6) . . ?
N29 Zn10 Zn11 51.7(3) . . ?
N27 Zn10 Zn11 135.1(3) . . ?
N25 Zn10 Zn11 49.6(3) . . ?
C19 Zn10 Zn12 99.8(5) . . ?
N29 Zn10 Zn12 137.5(3) . . ?
N27 Zn10 Zn12 37.8(2) . . ?
N25 Zn10 Zn12 85.9(3) . . ?
Zn11 Zn10 Zn12 135.14(7) . . ?
C20 C19 Zn10 120.2(15) . . ?
C20 C19 H19A 107.3 . . ?
Zn10 C19 H19A 107.3 . . ?
C20 C19 H19B 107.3 . . ?
Zn10 C19 H19B 107.3 . . ?
H19A C19 H19B 106.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 Zn11 N25 140.8(5) . . ?
C21 Zn11 N29 123.6(5) . . ?
N25 Zn11 N29 89.3(4) . . ?
C21 Zn11 N21 142.0(6) . . ?
N25 Zn11 N21 66.5(3) . . ?
N29 Zn11 N21 66.7(3) . . ?
C21 Zn11 Zn10 133.9(6) . . ?
N25 Zn11 Zn10 52.3(3) . . ?
N29 Zn11 Zn10 48.2(3) . . ?
N21 Zn11 Zn10 82.0(2) . . ?
C21 Zn11 P21 154.6(5) . . ?
N25 Zn11 P21 33.0(2) . . ?
N29 Zn11 P21 80.3(2) . . ?
N21 Zn11 P21 34.0(2) . . ?
Zn10 Zn11 P21 67.00(8) . . ?
C22' C21 Zn11 122(3) . . ?
C22 C21 Zn11 118.8(18) . . ?
C22 C21 H21A 107.6 . . ?
Zn11 C21 H21A 107.6 . . ?
C22 C21 H21B 107.6 . . ?
Zn11 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22' H22D 109.5 . . ?
C21 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N27 Zn12 C23 175.3(6) . . ?
N27 Zn12 Zn10 42.0(4) . . ?
C23 Zn12 Zn10 140.0(5) . . ?
C24 C23 Zn12 121.3(12) . . ?
C24 C23 H23A 107.0 . . ?
Zn12 C23 H23A 107.0 . . ?
C24 C23 H23B 107.0 . . ?
Zn12 C23 H23B 107.0 . . ?
H23A C23 H23B 106.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14 P11 N11 113.4(5) . . ?
N14 P11 N13 102.8(5) . . ?
N11 P11 N13 110.5(4) . . ?
N14 P11 N15 117.0(5) . . ?
N11 P11 N15 100.7(5) . . ?
N13 P11 N15 112.6(5) . . ?
N14 P11 Zn2 57.7(3) . . ?
N11 P11 Zn2 133.3(3) . . ?
N13 P11 Zn2 45.8(3) . . ?
N15 P11 Zn2 124.8(4) . . ?
N14 P11 Zn5 122.9(3) . . ?
N11 P11 Zn5 56.5(3) . . ?
N13 P11 Zn5 134.1(4) . . ?
N15 P11 Zn5 45.5(3) . . ?
Zn2 P11 Zn5 170.16(11) . . ?
N16 P12 N12 107.3(4) . . ?
N16 P12 N13 116.3(5) . . ?
N12 P12 N13 111.2(4) . . ?
N16 P12 N17 109.8(4) . . ?
N12 P12 N17 110.5(4) . . ?
N13 P12 N17 101.7(4) . . ?
N18 P13 N12 107.3(4) . . ?
N18 P13 N19 113.0(5) . . ?
N12 P13 N19 113.9(4) . . ?
N18 P13 N11 113.9(5) . . ?
N12 P13 N11 108.4(4) . . ?
N19 P13 N11 100.3(5) . . ?
N18 P13 Zn5 116.3(3) . . ?
N12 P13 Zn5 136.4(3) . . ?
N19 P13 Zn5 47.3(3) . . ?
N11 P13 Zn5 55.1(3) . . ?
P11 N11 P13 120.0(5) . . ?
P11 N11 Zn1 114.2(5) . . ?
P13 N11 Zn1 124.7(4) . . ?
P11 N11 Zn5 89.0(3) . . ?
P13 N11 Zn5 90.1(3) . . ?
Zn1 N11 Zn5 101.3(3) . . ?
P12 N12 P13 119.6(4) . . ?
P12 N12 Zn3 109.5(4) . . ?
P13 N12 Zn3 130.0(4) . . ?
P12 N13 P11 122.2(5) . . ?
P12 N13 Zn2 136.4(5) . . ?
P11 N13 Zn2 99.7(4) . . ?
C140 N14 P11 119.6(9) . . ?
C140 N14 Zn9 106.3(8) . . ?
P11 N14 Zn9 126.7(5) . . ?
C140 N14 Zn2 128.5(7) . . ?
P11 N14 Zn2 87.5(4) . . ?
Zn9 N14 Zn2 84.0(3) . . ?
N14 C140 H14G 109.5 . . ?
N14 C140 H14H 109.5 . . ?
H14G C140 H14H 109.5 . . ?
N14 C140 H14I 109.5 . . ?
H14G C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?
C150 N15 P11 117.6(9) . . ?
C150 N15 Zn5 137.3(7) . . ?
P11 N15 Zn5 100.3(4) . . ?
C150 N15 Zn4 104.2(7) . . ?
P11 N15 Zn4 107.7(4) . . ?
Zn5 N15 Zn4 80.4(4) . . ?
N15 C150 H15C 109.5 . . ?
N15 C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
N15 C150 H15E 109.5 . . ?
H15C C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C160 N16 P12 116.5(7) . . ?
C160 N16 Zn8 106.9(6) . . ?
P12 N16 Zn8 130.4(4) . . ?
N16 C160 H16D 109.5 . . ?
N16 C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
N16 C160 H16F 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
C170 N17 P12 113.2(6) . . ?
C170 N17 Zn6 118.9(6) . . ?
P12 N17 Zn6 111.6(5) . . ?
C170 N17 Zn4 104.5(7) . . ?
P12 N17 Zn4 109.2(4) . . ?
Zn6 N17 Zn4 97.4(3) . . ?
N17 C170 H17C 109.5 . . ?
N17 C170 H17D 109.5 . . ?
H17C C170 H17D 109.5 . . ?
N17 C170 H17E 109.5 . . ?
H17C C170 H17E 109.5 . . ?
H17D C170 H17E 109.5 . . ?
C180 N18 P13 118.7(8) . . ?
C180 N18 Zn7 114.1(7) . . ?
P13 N18 Zn7 124.2(5) . . ?
N18 C180 H18D 109.5 . . ?
N18 C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
N18 C180 H18F 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
C190 N19 P13 117.2(8) . . ?
C190 N19 Zn4 110.3(7) . . ?
P13 N19 Zn4 112.6(5) . . ?
C190 N19 Zn5 131.5(7) . . ?
P13 N19 Zn5 98.6(4) . . ?
Zn4 N19 Zn5 81.3(3) . . ?
N19 C190 H19C 109.5 . . ?
N19 C190 H19D 109.5 . . ?
H19C C190 H19D 109.5 . . ?
N19 C190 H19E 109.5 . . ?
H19C C190 H19E 109.5 . . ?
H19D C190 H19E 109.5 . . ?
N25 P21 N24 116.7(4) . . ?
N25 P21 N21 101.7(4) . . ?
N24 P21 N21 112.5(5) . . ?
N25 P21 N23 111.7(5) . . ?
N24 P21 N23 102.8(4) . . ?
N21 P21 N23 111.7(4) . . ?
N25 P21 Zn8 125.1(4) . . ?
N24 P21 Zn8 56.1(3) . . ?
N21 P21 Zn8 132.5(3) . . ?
N23 P21 Zn8 47.1(3) . . ?
N25 P21 Zn11 45.1(4) . . ?
N24 P21 Zn11 123.1(3) . . ?
N21 P21 Zn11 57.6(3) . . ?
N23 P21 Zn11 133.9(3) . . ?
Zn8 P21 Zn11 169.94(11) . . ?
N26 P22 N22 105.5(4) . . ?
N26 P22 N23 116.6(5) . . ?
N22 P22 N23 112.8(4) . . ?
N26 P22 N27 111.3(6) . . ?
N22 P22 N27 109.7(5) . . ?
N23 P22 N27 100.9(4) . . ?
N26 P22 Zn9 64.8(3) . . ?
N22 P22 Zn9 42.8(3) . . ?
N23 P22 Zn9 143.8(3) . . ?
N27 P22 Zn9 112.2(3) . . ?
N28 P23 N22 108.1(5) . . ?
N28 P23 N29 113.3(5) . . ?
N22 P23 N29 113.3(5) . . ?
N28 P23 N21 112.8(5) . . ?
N22 P23 N21 108.2(4) . . ?
N29 P23 N21 101.0(4) . . ?
P21 N21 P23 119.9(5) . . ?
P21 N21 Zn7 117.4(4) . . ?
P23 N21 Zn7 122.2(5) . . ?
P21 N21 Zn11 88.3(3) . . ?
P23 N21 Zn11 88.7(3) . . ?
Zn7 N21 Zn11 100.2(3) . . ?
P22 N22 P23 119.2(5) . . ?
P22 N22 Zn9 104.0(5) . . ?
P23 N22 Zn9 135.7(5) . . ?
P22 N23 P21 119.5(5) . . ?
P22 N23 Zn8 139.9(5) . . ?
P21 N23 Zn8 97.4(4) . . ?
C240 N24 P21 119.3(7) . . ?
C240 N24 Zn3 107.8(7) . . ?
P21 N24 Zn3 125.3(4) . . ?
C240 N24 Zn8 122.7(7) . . ?
P21 N24 Zn8 88.4(4) . . ?
Zn3 N24 Zn8 88.6(3) . . ?
N24 C240 H24D 109.5 . . ?
N24 C240 H24E 109.5 . . ?
H24D C240 H24E 109.5 . . ?
N24 C240 H24F 109.5 . . ?
H24D C240 H24F 109.5 . . ?
H24E C240 H24F 109.5 . . ?
C250 N25 P21 120.3(7) . . ?
C250 N25 Zn11 133.5(7) . . ?
P21 N25 Zn11 101.9(5) . . ?
C250 N25 Zn10 104.0(7) . . ?
P21 N25 Zn10 108.3(4) . . ?
Zn11 N25 Zn10 78.0(3) . . ?
N25 C250 H25A 109.5 . . ?
N25 C250 H25B 109.5 . . ?
H25A C250 H25B 109.5 . . ?
N25 C250 H25C 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C260 N26 P22 116.2(9) . . ?
C260 N26 Zn2 107.3(9) . . ?
P22 N26 Zn2 130.2(5) . . ?
N26 C260 H26A 109.5 . . ?
N26 C260 H26B 109.5 . . ?
H26A C260 H26B 109.5 . . ?
N26 C260 H26C 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
C270 N27 P22 112.7(9) . . ?
C270 N27 Zn12 118.7(8) . . ?
P22 N27 Zn12 108.2(5) . . ?
C270 N27 Zn10 105.7(9) . . ?
P22 N27 Zn10 110.6(5) . . ?
Zn12 N27 Zn10 100.2(5) . . ?
N27 C270 H27A 109.5 . . ?
N27 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
N27 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
C280 N28 P23 119.7(7) . . ?
C280 N28 Zn1 115.9(7) . . ?
P23 N28 Zn1 123.2(5) . . ?
N28 C280 H28A 109.5 . . ?
N28 C280 H28B 109.5 . . ?
H28A C280 H28B 109.5 . . ?
N28 C280 H28C 109.5 . . ?
H28A C280 H28C 109.5 . . ?
H28B C280 H28C 109.5 . . ?
C290 N29 P23 117.5(7) . . ?
C290 N29 Zn10 109.1(8) . . ?
P23 N29 Zn10 113.8(5) . . ?
C290 N29 Zn11 130.6(8) . . ?
P23 N29 Zn11 100.3(4) . . ?
Zn10 N29 Zn11 80.2(3) . . ?
N29 C290 H29A 109.5 . . ?
N29 C290 H29B 109.5 . . ?
H29A C290 H29B 109.5 . . ?
N29 C290 H29C 109.5 . . ?
H29A C290 H29C 109.5 . . ?
H29B C290 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N14 P11 N11 P13 155.4(5) . . . . ?
N13 P11 N11 P13 40.6(7) . . . . ?
N15 P11 N11 P13 -78.7(6) . . . . ?
Zn2 P11 N11 P13 88.5(6) . . . . ?
Zn5 P11 N11 P13 -89.6(5) . . . . ?
N14 P11 N11 Zn1 -13.1(6) . . . . ?
N13 P11 N11 Zn1 -127.9(5) . . . . ?
N15 P11 N11 Zn1 112.8(5) . . . . ?
Zn2 P11 N11 Zn1 -80.0(5) . . . . ?
Zn5 P11 N11 Zn1 102.0(4) . . . . ?
N14 P11 N11 Zn5 -115.0(4) . . . . ?
N13 P11 N11 Zn5 130.1(4) . . . . ?
N15 P11 N11 Zn5 10.9(4) . . . . ?
Zn2 P11 N11 Zn5 178.1(2) . . . . ?
N18 P13 N11 P11 -164.7(5) . . . . ?
N12 P13 N11 P11 -45.4(6) . . . . ?
N19 P13 N11 P11 74.3(6) . . . . ?
Zn5 P13 N11 P11 88.9(5) . . . . ?
N18 P13 N11 Zn1 2.5(7) . . . . ?
N12 P13 N11 Zn1 121.8(5) . . . . ?
N19 P13 N11 Zn1 -118.5(5) . . . . ?
Zn5 P13 N11 Zn1 -103.9(5) . . . . ?
N18 P13 N11 Zn5 106.3(4) . . . . ?
N12 P13 N11 Zn5 -134.3(3) . . . . ?
N19 P13 N11 Zn5 -14.7(4) . . . . ?
N16 P12 N12 P13 -171.1(5) . . . . ?
N13 P12 N12 P13 -42.9(7) . . . . ?
N17 P12 N12 P13 69.2(6) . . . . ?
N16 P12 N12 Zn3 18.7(5) . . . . ?
N13 P12 N12 Zn3 146.9(4) . . . . ?
N17 P12 N12 Zn3 -100.9(4) . . . . ?
N18 P13 N12 P12 169.8(5) . . . . ?
N19 P13 N12 P12 -64.3(7) . . . . ?
N11 P13 N12 P12 46.3(6) . . . . ?
Zn5 P13 N12 P12 -12.0(8) . . . . ?
N18 P13 N12 Zn3 -22.3(7) . . . . ?
N19 P13 N12 Zn3 103.5(6) . . . . ?
N11 P13 N12 Zn3 -145.8(5) . . . . ?
Zn5 P13 N12 Zn3 155.9(3) . . . . ?
N16 P12 N13 P11 160.7(5) . . . . ?
N12 P12 N13 P11 37.5(7) . . . . ?
N17 P12 N13 P11 -80.1(6) . . . . ?
N16 P12 N13 Zn2 -1.2(9) . . . . ?
N12 P12 N13 Zn2 -124.4(6) . . . . ?
N17 P12 N13 Zn2 118.0(7) . . . . ?
N14 P11 N13 P12 -157.7(6) . . . . ?
N11 P11 N13 P12 -36.3(7) . . . . ?
N15 P11 N13 P12 75.4(7) . . . . ?
Zn2 P11 N13 P12 -167.4(8) . . . . ?
Zn5 P11 N13 P12 26.3(8) . . . . ?
N14 P11 N13 Zn2 9.7(5) . . . . ?
N11 P11 N13 Zn2 131.1(4) . . . . ?
N15 P11 N13 Zn2 -117.1(5) . . . . ?
Zn5 P11 N13 Zn2 -166.27(17) . . . . ?
N11 P11 N14 C140 98.7(9) . . . . ?
N13 P11 N14 C140 -142.0(9) . . . . ?
N15 P11 N14 C140 -18.0(11) . . . . ?
Zn2 P11 N14 C140 -133.8(10) . . . . ?
Zn5 P11 N14 C140 34.6(10) . . . . ?
N11 P11 N14 Zn9 -46.9(7) . . . . ?
N13 P11 N14 Zn9 72.4(6) . . . . ?
N15 P11 N14 Zn9 -163.6(5) . . . . ?
Zn2 P11 N14 Zn9 80.6(5) . . . . ?
Zn5 P11 N14 Zn9 -111.0(5) . . . . ?
N11 P11 N14 Zn2 -127.6(4) . . . . ?
N13 P11 N14 Zn2 -8.3(4) . . . . ?
N15 P11 N14 Zn2 115.8(4) . . . . ?
Zn5 P11 N14 Zn2 168.34(14) . . . . ?
N14 P11 N15 C150 -48.9(10) . . . . ?
N11 P11 N15 C150 -172.4(8) . . . . ?
N13 P11 N15 C150 70.0(9) . . . . ?
Zn2 P11 N15 C150 19.0(10) . . . . ?
Zn5 P11 N15 C150 -159.6(11) . . . . ?
N14 P11 N15 Zn5 110.7(5) . . . . ?
N11 P11 N15 Zn5 -12.7(5) . . . . ?
N13 P11 N15 Zn5 -130.4(4) . . . . ?
Zn2 P11 N15 Zn5 178.58(17) . . . . ?
N14 P11 N15 Zn4 -166.2(4) . . . . ?
N11 P11 N15 Zn4 70.4(5) . . . . ?
N13 P11 N15 Zn4 -47.3(6) . . . . ?
Zn2 P11 N15 Zn4 -98.3(5) . . . . ?
Zn5 P11 N15 Zn4 83.1(5) . . . . ?
N12 P12 N16 C160 -163.8(8) . . . . ?
N13 P12 N16 C160 71.0(9) . . . . ?
N17 P12 N16 C160 -43.7(10) . . . . ?
N12 P12 N16 Zn8 47.9(7) . . . . ?
N13 P12 N16 Zn8 -77.3(7) . . . . ?
N17 P12 N16 Zn8 168.0(6) . . . . ?
N16 P12 N17 C170 -58.4(9) . . . . ?
N12 P12 N17 C170 59.7(8) . . . . ?
N13 P12 N17 C170 177.8(7) . . . . ?
N16 P12 N17 Zn6 78.9(5) . . . . ?
N12 P12 N17 Zn6 -162.9(4) . . . . ?
N13 P12 N17 Zn6 -44.8(5) . . . . ?
N16 P12 N17 Zn4 -174.5(4) . . . . ?
N12 P12 N17 Zn4 -56.3(5) . . . . ?
N13 P12 N17 Zn4 61.8(5) . . . . ?
Zn4 Zn6 N17 C170 -111.2(9) . . . . ?
Zn4 Zn6 N17 P12 114.2(5) . . . . ?
N12 P13 N18 C180 169.4(9) . . . . ?
N19 P13 N18 C180 43.0(11) . . . . ?
N11 P13 N18 C180 -70.6(10) . . . . ?
Zn5 P13 N18 C180 -9.2(10) . . . . ?
N12 P13 N18 Zn7 -31.2(7) . . . . ?
N19 P13 N18 Zn7 -157.7(6) . . . . ?
N11 P13 N18 Zn7 88.8(7) . . . . ?
Zn5 P13 N18 Zn7 150.1(4) . . . . ?
N18 P13 N19 C190 41.0(9) . . . . ?
N12 P13 N19 C190 -81.8(8) . . . . ?
N11 P13 N19 C190 162.7(8) . . . . ?
Zn5 P13 N19 C190 146.2(9) . . . . ?
N18 P13 N19 Zn4 170.6(5) . . . . ?
N12 P13 N19 Zn4 47.8(7) . . . . ?
N11 P13 N19 Zn4 -67.7(5) . . . . ?
Zn5 P13 N19 Zn4 -84.1(5) . . . . ?
N18 P13 N19 Zn5 -105.3(5) . . . . ?
N12 P13 N19 Zn5 131.9(4) . . . . ?
N11 P13 N19 Zn5 16.4(4) . . . . ?
N25 P21 N21 P23 -77.8(6) . . . . ?
N24 P21 N21 P23 156.5(5) . . . . ?
N23 P21 N21 P23 41.5(6) . . . . ?
Zn8 P21 N21 P23 92.5(5) . . . . ?
Zn11 P21 N21 P23 -87.6(5) . . . . ?
N25 P21 N21 Zn7 110.4(5) . . . . ?
N24 P21 N21 Zn7 -15.2(6) . . . . ?
N23 P21 N21 Zn7 -130.3(4) . . . . ?
Zn8 P21 N21 Zn7 -79.3(5) . . . . ?
Zn11 P21 N21 Zn7 100.6(5) . . . . ?
N25 P21 N21 Zn11 9.8(4) . . . . ?
N24 P21 N21 Zn11 -115.9(4) . . . . ?
N23 P21 N21 Zn11 129.1(4) . . . . ?
Zn8 P21 N21 Zn11 -179.9(2) . . . . ?
N28 P23 N21 P21 -166.0(5) . . . . ?
N22 P23 N21 P21 -46.4(6) . . . . ?
N29 P23 N21 P21 72.7(6) . . . . ?
N28 P23 N21 Zn7 5.4(7) . . . . ?
N22 P23 N21 Zn7 124.9(5) . . . . ?
N29 P23 N21 Zn7 -115.9(6) . . . . ?
N28 P23 N21 Zn11 106.6(4) . . . . ?
N22 P23 N21 Zn11 -133.8(3) . . . . ?
N29 P23 N21 Zn11 -14.6(5) . . . . ?
N26 P22 N22 P23 -172.0(6) . . . . ?
N23 P22 N22 P23 -43.7(7) . . . . ?
N27 P22 N22 P23 68.0(7) . . . . ?
Zn9 P22 N22 P23 169.8(8) . . . . ?
N26 P22 N22 Zn9 18.2(6) . . . . ?
N23 P22 N22 Zn9 146.5(4) . . . . ?
N27 P22 N22 Zn9 -101.8(5) . . . . ?
N28 P23 N22 P22 169.6(6) . . . . ?
N29 P23 N22 P22 -63.9(7) . . . . ?
N21 P23 N22 P22 47.2(7) . . . . ?
N28 P23 N22 Zn9 -24.7(8) . . . . ?
N29 P23 N22 Zn9 101.8(7) . . . . ?
N21 P23 N22 Zn9 -147.1(6) . . . . ?
N26 P22 N23 P21 158.9(5) . . . . ?
N22 P22 N23 P21 36.6(7) . . . . ?
N27 P22 N23 P21 -80.4(6) . . . . ?
Zn9 P22 N23 P21 76.0(7) . . . . ?
N26 P22 N23 Zn8 4.4(9) . . . . ?
N22 P22 N23 Zn8 -117.9(7) . . . . ?
N27 P22 N23 Zn8 125.2(7) . . . . ?
Zn9 P22 N23 Zn8 -78.5(9) . . . . ?
N25 P21 N23 P22 77.9(6) . . . . ?
N24 P21 N23 P22 -156.2(5) . . . . ?
N21 P21 N23 P22 -35.3(7) . . . . ?
Zn8 P21 N23 P22 -163.7(7) . . . . ?
Zn11 P21 N23 P22 30.1(7) . . . . ?
N25 P21 N23 Zn8 -118.4(4) . . . . ?
N24 P21 N23 Zn8 7.5(4) . . . . ?
N21 P21 N23 Zn8 128.4(4) . . . . ?
Zn11 P21 N23 Zn8 -166.20(16) . . . . ?
N25 P21 N24 C240 -11.2(10) . . . . ?
N21 P21 N24 C240 105.8(8) . . . . ?
N23 P21 N24 C240 -133.8(8) . . . . ?
Zn8 P21 N24 C240 -127.2(9) . . . . ?
Zn11 P21 N24 C240 40.8(9) . . . . ?
N25 P21 N24 Zn3 -156.9(6) . . . . ?
N21 P21 N24 Zn3 -39.9(7) . . . . ?
N23 P21 N24 Zn3 80.5(6) . . . . ?
Zn8 P21 N24 Zn3 87.1(5) . . . . ?
Zn11 P21 N24 Zn3 -104.9(5) . . . . ?
N25 P21 N24 Zn8 116.0(5) . . . . ?
N21 P21 N24 Zn8 -127.0(4) . . . . ?
N23 P21 N24 Zn8 -6.6(4) . . . . ?
Zn11 P21 N24 Zn8 167.97(14) . . . . ?
N24 P21 N25 C250 -48.5(11) . . . . ?
N21 P21 N25 C250 -171.3(9) . . . . ?
N23 P21 N25 C250 69.3(10) . . . . ?
Zn8 P21 N25 C250 17.4(11) . . . . ?
Zn11 P21 N25 C250 -159.7(12) . . . . ?
N24 P21 N25 Zn11 111.1(5) . . . . ?
N21 P21 N25 Zn11 -11.7(5) . . . . ?
N23 P21 N25 Zn11 -131.0(4) . . . . ?
Zn8 P21 N25 Zn11 177.03(16) . . . . ?
N24 P21 N25 Zn10 -167.7(4) . . . . ?
N21 P21 N25 Zn10 69.5(6) . . . . ?
N23 P21 N25 Zn10 -49.8(6) . . . . ?
Zn8 P21 N25 Zn10 -101.8(4) . . . . ?
Zn11 P21 N25 Zn10 81.2(4) . . . . ?
N22 P22 N26 C260 -158.0(9) . . . . ?
N23 P22 N26 C260 76.0(11) . . . . ?
N27 P22 N26 C260 -39.1(11) . . . . ?
Zn9 P22 N26 C260 -144.4(11) . . . . ?
N22 P22 N26 Zn2 53.9(7) . . . . ?
N23 P22 N26 Zn2 -72.2(7) . . . . ?
N27 P22 N26 Zn2 172.8(6) . . . . ?
Zn9 P22 N26 Zn2 67.5(5) . . . . ?
N26 P22 N27 C270 -55.1(10) . . . . ?
N22 P22 N27 C270 61.3(10) . . . . ?
N23 P22 N27 C270 -179.5(9) . . . . ?
Zn9 P22 N27 C270 15.3(10) . . . . ?
N26 P22 N27 Zn12 78.1(6) . . . . ?
N22 P22 N27 Zn12 -165.5(5) . . . . ?
N23 P22 N27 Zn12 -46.3(7) . . . . ?
Zn9 P22 N27 Zn12 148.6(4) . . . . ?
N26 P22 N27 Zn10 -173.1(4) . . . . ?
N22 P22 N27 Zn10 -56.7(6) . . . . ?
N23 P22 N27 Zn10 62.5(5) . . . . ?
Zn9 P22 N27 Zn10 -102.7(4) . . . . ?
N22 P23 N28 C280 167.5(9) . . . . ?
N29 P23 N28 C280 41.0(11) . . . . ?
N21 P23 N28 C280 -72.9(10) . . . . ?
N22 P23 N28 Zn1 -25.5(8) . . . . ?
N29 P23 N28 Zn1 -152.0(6) . . . . ?
N21 P23 N28 Zn1 94.0(7) . . . . ?
N28 P23 N29 C290 43.3(12) . . . . ?
N22 P23 N29 C290 -80.4(11) . . . . ?
N21 P23 N29 C290 164.1(10) . . . . ?
N28 P23 N29 Zn10 172.4(5) . . . . ?
N22 P23 N29 Zn10 48.7(6) . . . . ?
N21 P23 N29 Zn10 -66.7(6) . . . . ?
N28 P23 N29 Zn11 -103.8(5) . . . . ?
N22 P23 N29 Zn11 132.5(4) . . . . ?
N21 P23 N29 Zn11 17.0(5) . . . . ?

_refine_diff_density_max         2.258
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.140


# start Validation Reply Form
_vrf_PLAT341_phil235m            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02556 Ang.  
RESPONSE: Crystals diffracted weakly, disorder involving C-atoms
;
# end Validation Reply Form
_chemical_formula_moiety         'C36 H96 N18 P6 Zn12'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_phil117mx
_database_code_depnum_ccdc_archive 'CCDC 2383656'
loop_
_audit_author_name
_audit_author_address
'Alexander Steiner'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'

_cell_length_a                   26.800(5)
_cell_length_b                   13.633(2)
_cell_length_c                   25.325(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.425(5)
_cell_angle_gamma                90
_cell_volume                     8828(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3092
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      23.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             4364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            22016
_diffrn_reflns_av_unetI/netI     0.2968
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_full        24.406
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             13852
_reflns_number_gt                5190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.899
_reflns_Friedel_fraction_full    0.899

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          
;
 One ethyl and two propyl groups are disordered.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0816P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13852
_refine_ls_number_parameters     881
_refine_ls_number_restraints     2037
_refine_ls_R_factor_all          0.2406
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2182
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.127


# start Validation Reply Form
_vrf_PLAT026_phil117mx           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: Crystals were diffracting weakly
;
_vrf_PLAT341_phil117mx           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04677 Ang.  
RESPONSE: Crystals were diffracting weakly; C-atoms are involved in disorder 
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PHIL147
_database_code_depnum_ccdc_archive 'CCDC 2383658'
loop_
_audit_author_name
_audit_author_address
'Alexander Steiner'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H134 N18 P6 Zn11'
_chemical_formula_sum            'C56 H134 N18 P6 Zn11'
_chemical_formula_weight         1964.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   13.2503(18)
_cell_length_b                   28.806(5)
_cell_length_c                   22.918(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.989(16)
_cell_angle_gamma                90
_cell_volume                     8683(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    837
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      22.87

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_process_details   X-SHAPE
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       ω-scans'
_diffrn_reflns_number            54998
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         24.159
_diffrn_reflns_theta_full        24.159
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             13259
_reflns_number_gt                7383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13259
_refine_ls_number_parameters     812
_refine_ls_number_restraints     2139
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         1.046
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.154


# start Validation Reply Form
_vrf_PLAT201_PHIL147             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Isotropic atoms are part of disordered groups.
;
_vrf_PLAT029_PHIL147             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?  
RESPONSE: Missing cusp of data due to data collection by rotation
around the spindle axis only.
;
_vrf_PLAT220_PHIL147             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: Structure contains disordered groups with larger Ueq values
;
_vrf_PLAT341_PHIL147             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.017 Ang.  
RESPONSE: Crystal diffracted weakly; several C-atoms are disordered.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bsr81aa
_database_code_depnum_ccdc_archive 'CCDC 2383659'
loop_
_audit_author_name
_audit_author_address
'Alexander Steiner'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_formula_moiety         'C64 H148 N18 P6 Zn10, C6 H14'
_chemical_formula_sum            'C70 H162 N18 P6 Zn10'
_chemical_formula_weight         2095.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   13.385(4)
_cell_length_b                   37.277(10)
_cell_length_c                   20.034(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.025(5)
_cell_angle_gamma                90
_cell_volume                     9996(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1007
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      24.57

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.494
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   sealed-tube
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            62019
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.016
_diffrn_reflns_theta_max         28.030
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22777
_reflns_number_gt                18673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Refined as a 2-component pseudo-merohedral twin.
 Four ethyl groups and the hexane molecule are disordered;
 they were split on two positions and refined with restraints.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+7.7047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22777
_refine_ls_number_parameters     983
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.36719(4) 0.12634(2) 0.78446(3) 0.02306(12) Uani 1 1 d . . . . .
Zn2 Zn 0.12748(4) 0.12924(2) 0.78627(3) 0.02287(12) Uani 1 1 d . . . . .
Zn3 Zn 0.10489(5) 0.03329(2) 0.67550(3) 0.03089(14) Uani 1 1 d . . . . .
C1 C -0.0248(5) 0.0416(2) 0.6341(4) 0.0559(19) Uani 1 1 d . . . . .
H1A H -0.048775 0.065522 0.648546 0.067 Uiso 1 1 calc R U . . .
H1B H -0.014824 0.042752 0.585168 0.067 Uiso 1 1 calc R U . . .
C2 C -0.1060(6) 0.0151(2) 0.6477(5) 0.083(3) Uani 1 1 d . . . . .
H2A H -0.084095 -0.008867 0.633643 0.125 Uiso 1 1 calc R U . . .
H2B H -0.166120 0.021822 0.622808 0.125 Uiso 1 1 calc R U . . .
H2C H -0.120857 0.014797 0.695591 0.125 Uiso 1 1 calc R U . . .
Zn4 Zn 0.30826(5) 0.00798(2) 0.62443(3) 0.03337(15) Uani 1 1 d D . . . .
C3 C 0.408(4) -0.0112(13) 0.5629(16) 0.055(4) Uani 0.51(3) 1 d D . P A 1
H3A H 0.374357 -0.019136 0.521466 0.066 Uiso 0.51(3) 1 calc R U P A 1
H3B H 0.455566 0.008104 0.550885 0.066 Uiso 0.51(3) 1 calc R U P A 1
C4 C 0.4659(19) -0.0425(7) 0.5921(14) 0.065(4) Uani 0.51(3) 1 d D . P A 1
H4A H 0.514791 -0.051093 0.559312 0.098 Uiso 0.51(3) 1 calc R U P A 1
H4B H 0.500800 -0.034729 0.632565 0.098 Uiso 0.51(3) 1 calc R U P A 1
H4C H 0.419566 -0.061978 0.603136 0.098 Uiso 0.51(3) 1 calc R U P A 1
C3' C 0.416(4) -0.0171(14) 0.5777(17) 0.055(4) Uani 0.49(3) 1 d D . P A 2
H3'1 H 0.388369 -0.029216 0.537742 0.066 Uiso 0.49(3) 1 calc R U P A 2
H3'2 H 0.466301 0.000521 0.562578 0.066 Uiso 0.49(3) 1 calc R U P A 2
C4' C 0.467(2) -0.0451(7) 0.6226(14) 0.065(4) Uani 0.49(3) 1 d D . P A 2
H4'1 H 0.519911 -0.057060 0.597615 0.098 Uiso 0.49(3) 1 calc R U P A 2
H4'2 H 0.495024 -0.033111 0.661785 0.098 Uiso 0.49(3) 1 calc R U P A 2
H4'3 H 0.417136 -0.062831 0.636963 0.098 Uiso 0.49(3) 1 calc R U P A 2
Zn5 Zn 0.36767(5) 0.01744(2) 0.84678(3) 0.02536(13) Uani 1 1 d . . . . .
C5 C 0.5049(4) 0.01859(14) 0.8808(3) 0.0327(12) Uani 1 1 d . . . . .
H5A H 0.507501 0.005262 0.923540 0.039 Uiso 1 1 calc R U . . .
H5B H 0.548986 0.006048 0.848743 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5451(5) 0.05633(17) 0.8922(4) 0.0516(17) Uani 1 1 d . . . . .
H6A H 0.545054 0.069503 0.849830 0.077 Uiso 1 1 calc R U . . .
H6B H 0.613511 0.054933 0.909466 0.077 Uiso 1 1 calc R U . . .
H6C H 0.502679 0.068850 0.924503 0.077 Uiso 1 1 calc R U . . .
Zn6 Zn 0.15798(5) -0.00787(2) 0.88641(3) 0.02901(14) Uani 1 1 d D . . . .
C7 C 0.0447(16) -0.0283(6) 0.9343(10) 0.040(3) Uani 0.465(10) 1 d D . P B 1
H7A H 0.061896 -0.030651 0.982193 0.048 Uiso 0.465(10) 1 calc R U P B 1
H7B H -0.013188 -0.011860 0.930689 0.048 Uiso 0.465(10) 1 calc R U P B 1
C8 C 0.0160(11) -0.0647(4) 0.9069(9) 0.055(3) Uani 0.465(10) 1 d D . P B 1
H8A H -0.040984 -0.074198 0.932061 0.082 Uiso 0.465(10) 1 calc R U P B 1
H8B H -0.002269 -0.062412 0.859747 0.082 Uiso 0.465(10) 1 calc R U P B 1
H8C H 0.072765 -0.081190 0.911217 0.082 Uiso 0.465(10) 1 calc R U P B 1
C7' C 0.0426(13) -0.0361(5) 0.9163(8) 0.040(3) Uani 0.535(10) 1 d D . P B 2
H7'1 H 0.066311 -0.058107 0.939082 0.048 Uiso 0.535(10) 1 calc R U P B 2
H7'2 H 0.003311 -0.021948 0.948830 0.048 Uiso 0.535(10) 1 calc R U P B 2
C8' C -0.0242(9) -0.0465(3) 0.8577(7) 0.055(3) Uani 0.535(10) 1 d D . P B 2
H8'1 H -0.081002 -0.060591 0.874017 0.082 Uiso 0.535(10) 1 calc R U P B 2
H8'2 H -0.048627 -0.024806 0.835561 0.082 Uiso 0.535(10) 1 calc R U P B 2
H8'3 H 0.014311 -0.060929 0.825824 0.082 Uiso 0.535(10) 1 calc R U P B 2
Zn7 Zn 0.38664(5) 0.23324(2) 0.71499(3) 0.03103(14) Uani 1 1 d D . . . .
C9 C 0.5183(5) 0.2232(2) 0.6769(4) 0.061(2) Uani 1 1 d D . . . .
H9A H 0.561193 0.216145 0.714982 0.073 Uiso 1 1 calc R U . C 1
H9B H 0.509870 0.201413 0.649251 0.073 Uiso 1 1 calc R U . C 1
C10 C 0.5764(9) 0.2471(3) 0.6381(7) 0.061(3) Uani 0.591(11) 1 d D . P D 1
H10A H 0.560963 0.243637 0.590757 0.091 Uiso 0.591(11) 1 calc R U P D 1
H10B H 0.647460 0.242371 0.645879 0.091 Uiso 0.591(11) 1 calc R U P D 1
H10C H 0.560918 0.271866 0.650941 0.091 Uiso 0.591(11) 1 calc R U P D 1
C10' C 0.6036(11) 0.2441(4) 0.7028(11) 0.061(3) Uani 0.409(11) 1 d D . P D 2
H10D H 0.664878 0.236676 0.679973 0.091 Uiso 0.409(11) 1 calc R U P D 2
H10E H 0.591877 0.269719 0.694854 0.091 Uiso 0.409(11) 1 calc R U P D 2
H10F H 0.610567 0.239857 0.750874 0.091 Uiso 0.409(11) 1 calc R U P D 2
Zn8 Zn 0.33514(5) 0.24896(2) 0.93732(3) 0.03187(15) Uani 1 1 d D . . . .
C11 C 0.4440(6) 0.26990(16) 0.9891(4) 0.060(2) Uani 1 1 d D U . . .
H11A H 0.453885 0.294937 0.974033 0.072 Uiso 0.060(11) 1 calc R U P E 1
H11B H 0.423322 0.270783 1.036534 0.072 Uiso 0.060(11) 1 calc R U P E 1
H11C H 0.424928 0.269695 1.036862 0.072 Uiso 0.940(11) 1 calc R U P E 2
H11D H 0.503756 0.254450 0.984209 0.072 Uiso 0.940(11) 1 calc R U P E 2
C12 C 0.540(3) 0.251(2) 0.985(7) 0.087(3) Uani 0.060(11) 1 d D U P E 1
H12A H 0.589508 0.263837 1.012815 0.131 Uiso 0.060(11) 1 calc R U P E 1
H12B H 0.532477 0.226602 1.001434 0.131 Uiso 0.060(11) 1 calc R U P E 1
H12C H 0.563129 0.250826 0.938752 0.131 Uiso 0.060(11) 1 calc R U P E 1
C12' C 0.4714(7) 0.3068(2) 0.9705(6) 0.087(3) Uani 0.940(11) 1 d D U P E 2
H12D H 0.526352 0.315058 0.998891 0.131 Uiso 0.940(11) 1 calc R U P E 2
H12E H 0.492530 0.307284 0.923641 0.131 Uiso 0.940(11) 1 calc R U P E 2
H12F H 0.413529 0.322561 0.976409 0.131 Uiso 0.940(11) 1 calc R U P E 2
Zn9 Zn 0.12579(5) 0.22937(2) 0.89030(3) 0.02774(13) Uani 1 1 d . . . . .
C13 C -0.0057(4) 0.22492(16) 0.9331(3) 0.0406(14) Uani 1 1 d . . . . .
H13A H 0.000276 0.232843 0.980051 0.049 Uiso 1 1 calc R U . . .
H13B H -0.052729 0.241418 0.910427 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0501(6) 0.1874(2) 0.9321(5) 0.072(2) Uani 1 1 d . . . . .
H14A H -0.068660 0.181025 0.886314 0.108 Uiso 1 1 calc R U . . .
H14B H -0.109572 0.186746 0.960602 0.108 Uiso 1 1 calc R U . . .
H14C H -0.000649 0.170211 0.948874 0.108 Uiso 1 1 calc R U . . .
Zn10 Zn 0.17776(5) 0.26285(2) 0.67689(3) 0.03070(14) Uani 1 1 d . . . . .
C15 C 0.0635(5) 0.28975(15) 0.6455(3) 0.0409(15) Uani 1 1 d . . . . .
H15A H 0.086359 0.309480 0.616112 0.049 Uiso 1 1 calc R U . . .
H15B H 0.019531 0.273841 0.618928 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0042(5) 0.30544(19) 0.7045(4) 0.0538(18) Uani 1 1 d . . . . .
H16A H -0.018398 0.285902 0.733570 0.081 Uiso 1 1 calc R U . . .
H16B H -0.053801 0.318648 0.687635 0.081 Uiso 1 1 calc R U . . .
H16C H 0.047202 0.321743 0.730018 0.081 Uiso 1 1 calc R U . . .
P11 P 0.30763(10) 0.06699(3) 0.71618(6) 0.0205(3) Uani 1 1 d . . . . .
P12 P 0.17467(9) 0.06132(3) 0.82480(6) 0.0201(2) Uani 1 1 d . . . . .
P13 P 0.23287(10) -0.00008(3) 0.75523(6) 0.0219(3) Uani 1 1 d . . . . .
N11 N 0.2444(3) 0.08729(10) 0.77641(19) 0.0210(8) Uani 1 1 d . . . . .
N12 N 0.1405(3) 0.02605(10) 0.7806(2) 0.0227(9) Uani 1 1 d . . . . .
N13 N 0.3321(3) 0.02591(10) 0.74167(19) 0.0213(9) Uani 1 1 d . . . . .
N14 N 0.3991(3) 0.09450(10) 0.7106(2) 0.0225(8) Uani 1 1 d . . . . .
C141 C 0.4726(4) 0.09464(14) 0.6558(3) 0.0325(12) Uani 1 1 d . . . . .
H14D H 0.474923 0.119045 0.636377 0.039 Uiso 1 1 calc R U . . .
H14E H 0.448981 0.078113 0.620491 0.039 Uiso 1 1 calc R U . . .
C142 C 0.5779(5) 0.08383(16) 0.6756(4) 0.0453(15) Uani 1 1 d . . . . .
H142 H 0.600036 0.099530 0.713230 0.054 Uiso 1 1 calc R U . . .
C143 C 0.6461(6) 0.0908(2) 0.6156(5) 0.076(3) Uani 1 1 d . . . . .
H14F H 0.716008 0.088521 0.629443 0.114 Uiso 1 1 calc R U . . .
H14G H 0.634179 0.115072 0.598575 0.114 Uiso 1 1 calc R U . . .
H14H H 0.631630 0.073269 0.580455 0.114 Uiso 1 1 calc R U . . .
C144 C 0.5860(5) 0.04575(18) 0.6973(4) 0.065(2) Uani 1 1 d . . . . .
H14I H 0.540467 0.041492 0.734744 0.097 Uiso 1 1 calc R U . . .
H14J H 0.654718 0.040748 0.711278 0.097 Uiso 1 1 calc R U . . .
H14K H 0.568021 0.029946 0.660049 0.097 Uiso 1 1 calc R U . . .
N15 N 0.2446(3) 0.05848(10) 0.64680(19) 0.0239(9) Uani 1 1 d . . . . .
C151 C 0.2205(4) 0.08890(14) 0.6019(3) 0.0328(13) Uani 1 1 d . . . . .
H15C H 0.279066 0.105048 0.599046 0.039 Uiso 1 1 calc R U . . .
H15D H 0.164334 0.102753 0.621076 0.039 Uiso 1 1 calc R U . . .
C152 C 0.1922(5) 0.07652(16) 0.5317(3) 0.0419(15) Uani 1 1 d . . . . .
H152 H 0.150268 0.054453 0.536175 0.050 Uiso 1 1 calc R U . . .
C153 C 0.1301(6) 0.1048(2) 0.4974(4) 0.065(2) Uani 1 1 d . . . . .
H15E H 0.072814 0.110967 0.525646 0.097 Uiso 1 1 calc R U . . .
H15F H 0.106149 0.095503 0.454544 0.097 Uiso 1 1 calc R U . . .
H15G H 0.170869 0.126218 0.489845 0.097 Uiso 1 1 calc R U . . .
C154 C 0.2837(7) 0.0669(2) 0.4904(4) 0.076(3) Uani 1 1 d . . . . .
H15H H 0.317242 0.088879 0.475753 0.114 Uiso 1 1 calc R U . . .
H15I H 0.263016 0.052956 0.451231 0.114 Uiso 1 1 calc R U . . .
H15J H 0.329809 0.052556 0.517500 0.114 Uiso 1 1 calc R U . . .
N16 N 0.2335(3) 0.04192(10) 0.8885(2) 0.0234(9) Uani 1 1 d . . . . .
C161 C 0.2576(4) 0.06562(13) 0.9461(2) 0.0287(11) Uani 1 1 d . . . . .
H16D H 0.194834 0.075931 0.963811 0.034 Uiso 1 1 calc R U . . .
H16E H 0.299785 0.085712 0.930296 0.034 Uiso 1 1 calc R U . . .
C162 C 0.3116(4) 0.04627(14) 1.0019(2) 0.0287(11) Uani 1 1 d . . . . .
H162 H 0.371922 0.034347 0.982630 0.034 Uiso 1 1 calc R U . . .
C163 C 0.3463(6) 0.07300(19) 1.0542(3) 0.057(2) Uani 1 1 d . . . . .
H16F H 0.379051 0.093315 1.032158 0.085 Uiso 1 1 calc R U . . .
H16G H 0.393711 0.061311 1.084497 0.085 Uiso 1 1 calc R U . . .
H16H H 0.288640 0.081633 1.079668 0.085 Uiso 1 1 calc R U . . .
C164 C 0.2479(5) 0.01768(18) 1.0351(3) 0.0505(17) Uani 1 1 d . . . . .
H16I H 0.181874 0.027598 1.045349 0.076 Uiso 1 1 calc R U . . .
H16J H 0.280209 0.009817 1.076519 0.076 Uiso 1 1 calc R U . . .
H16K H 0.240590 -0.002829 1.004907 0.076 Uiso 1 1 calc R U . . .
N17 N 0.0893(3) 0.08989(10) 0.8437(2) 0.0232(9) Uani 1 1 d . . . . .
C171 C 0.0133(4) 0.08395(15) 0.8939(3) 0.0316(12) Uani 1 1 d . . . . .
H17A H 0.026861 0.099689 0.932707 0.038 Uiso 1 1 calc R U . . .
H17B H 0.017258 0.058777 0.909470 0.038 Uiso 1 1 calc R U . . .
C172 C -0.0922(4) 0.09133(16) 0.8684(3) 0.0374(14) Uani 1 1 d . . . . .
H172 H -0.092876 0.115548 0.846902 0.045 Uiso 1 1 calc R U . . .
C173 C -0.1653(5) 0.09166(19) 0.9262(4) 0.0538(18) Uani 1 1 d . . . . .
H17C H -0.233196 0.095111 0.909112 0.081 Uiso 1 1 calc R U . . .
H17D H -0.148349 0.111300 0.956677 0.081 Uiso 1 1 calc R U . . .
H17E H -0.161433 0.068772 0.950122 0.081 Uiso 1 1 calc R U . . .
C174 C -0.1225(6) 0.0641(2) 0.8174(5) 0.086(3) Uani 1 1 d . . . . .
H17F H -0.084504 0.068050 0.776222 0.128 Uiso 1 1 calc R U . . .
H17G H -0.194076 0.066569 0.808032 0.128 Uiso 1 1 calc R U . . .
H17H H -0.108872 0.040004 0.834460 0.128 Uiso 1 1 calc R U . . .
N18 N 0.2621(3) -0.02599(10) 0.8178(2) 0.0257(9) Uani 1 1 d . . . . .
C181 C 0.3069(5) -0.06192(14) 0.8066(3) 0.0356(13) Uani 1 1 d . . . . .
H18A H 0.339248 -0.062229 0.762205 0.043 Uiso 1 1 calc R U . . .
H18B H 0.252978 -0.080083 0.806267 0.043 Uiso 1 1 calc R U . . .
C182 C 0.3836(5) -0.07233(14) 0.8590(3) 0.0401(15) Uani 1 1 d . . . . .
H182 H 0.437931 -0.053917 0.858717 0.048 Uiso 1 1 calc R U . . .
C183 C 0.3408(8) -0.0734(2) 0.9260(4) 0.087(3) Uani 1 1 d . . . . .
H18C H 0.314949 -0.049670 0.937715 0.131 Uiso 1 1 calc R U . . .
H18D H 0.392448 -0.080477 0.958086 0.131 Uiso 1 1 calc R U . . .
H18E H 0.286156 -0.090946 0.927100 0.131 Uiso 1 1 calc R U . . .
C184 C 0.4290(6) -0.10826(17) 0.8393(4) 0.061(2) Uani 1 1 d . . . . .
H18F H 0.474448 -0.116428 0.874500 0.092 Uiso 1 1 calc R U . . .
H18G H 0.466208 -0.105510 0.797440 0.092 Uiso 1 1 calc R U . . .
H18H H 0.375660 -0.125952 0.833111 0.092 Uiso 1 1 calc R U . . .
N19 N 0.2002(3) -0.01615(11) 0.6834(2) 0.0282(10) Uani 1 1 d . . . . .
C191 C 0.1434(5) -0.05022(13) 0.6755(3) 0.0344(13) Uani 1 1 d . . . . .
H19A H 0.071382 -0.045507 0.682392 0.041 Uiso 1 1 calc R U . . .
H19B H 0.165493 -0.067560 0.709864 0.041 Uiso 1 1 calc R U . . .
C192 C 0.1587(6) -0.06632(15) 0.6072(3) 0.0506(18) Uani 1 1 d . . . . .
H192 H 0.232239 -0.069099 0.599930 0.061 Uiso 1 1 calc R U . . .
C193 C 0.1119(6) -0.10364(15) 0.6062(4) 0.061(2) Uani 1 1 d . . . . .
H19C H 0.039043 -0.101481 0.608633 0.092 Uiso 1 1 calc R U . . .
H19D H 0.136188 -0.117485 0.644461 0.092 Uiso 1 1 calc R U . . .
H19E H 0.130444 -0.115917 0.564725 0.092 Uiso 1 1 calc R U . . .
C194 C 0.1182(7) -0.0430(2) 0.5523(3) 0.073(3) Uani 1 1 d . . . . .
H19F H 0.045566 -0.040997 0.556955 0.110 Uiso 1 1 calc R U . . .
H19G H 0.134326 -0.053731 0.508994 0.110 Uiso 1 1 calc R U . . .
H19H H 0.148391 -0.019111 0.555290 0.110 Uiso 1 1 calc R U . . .
P21 P 0.31922(9) 0.18822(3) 0.84951(6) 0.0203(3) Uani 1 1 d . . . . .
P22 P 0.18372(10) 0.19499(3) 0.74261(6) 0.0206(3) Uani 1 1 d . . . . .
P23 P 0.25859(11) 0.25609(3) 0.80634(6) 0.0233(3) Uani 1 1 d . . . . .
N21 N 0.2500(3) 0.16827(10) 0.79202(19) 0.0223(8) Uani 1 1 d . . . . .
N22 N 0.1594(3) 0.23240(9) 0.7848(2) 0.0214(8) Uani 1 1 d . . . . .
N23 N 0.3524(3) 0.22819(10) 0.8202(2) 0.0236(9) Uani 1 1 d . . . . .
N24 N 0.4049(3) 0.15808(10) 0.8565(2) 0.0230(9) Uani 1 1 d . . . . .
C241 C 0.4841(4) 0.16035(15) 0.9067(3) 0.0329(13) Uani 1 1 d . . . . .
H24A H 0.500699 0.135765 0.921737 0.039 Uiso 1 1 calc R U . . .
H24B H 0.458167 0.173645 0.945779 0.039 Uiso 1 1 calc R U . . .
C242 C 0.5791(5) 0.17837(18) 0.8834(4) 0.0505(17) Uani 1 1 d . . . . .
H242 H 0.562277 0.203156 0.867910 0.061 Uiso 1 1 calc R U . . .
C243 C 0.6497(5) 0.1812(2) 0.9427(5) 0.088(3) Uani 1 1 d . . . . .
H24C H 0.665121 0.157124 0.959332 0.132 Uiso 1 1 calc R U . . .
H24D H 0.617882 0.195244 0.978133 0.132 Uiso 1 1 calc R U . . .
H24E H 0.711554 0.193090 0.928683 0.132 Uiso 1 1 calc R U . . .
C244 C 0.6256(6) 0.1583(2) 0.8263(4) 0.065(2) Uani 1 1 d . . . . .
H24F H 0.653056 0.135545 0.842570 0.097 Uiso 1 1 calc R U . . .
H24G H 0.679385 0.172762 0.806857 0.097 Uiso 1 1 calc R U . . .
H24H H 0.574805 0.153492 0.792225 0.097 Uiso 1 1 calc R U . . .
N25 N 0.2617(3) 0.19991(11) 0.91893(19) 0.0236(9) Uani 1 1 d . . . . .
C251 C 0.2349(4) 0.17051(14) 0.9661(3) 0.0298(12) Uani 1 1 d . . . . .
H25A H 0.291697 0.153608 0.969503 0.036 Uiso 1 1 calc R U . . .
H25B H 0.177010 0.157142 0.947996 0.036 Uiso 1 1 calc R U . . .
C252 C 0.2090(4) 0.18417(15) 1.0357(3) 0.0336(13) Uani 1 1 d . . . . .
H252 H 0.167813 0.206406 1.030840 0.040 Uiso 1 1 calc R U . . .
C253 C 0.1487(6) 0.15686(19) 1.0738(3) 0.0591(19) Uani 1 1 d . . . . .
H25C H 0.191495 0.136526 1.085793 0.089 Uiso 1 1 calc R U . . .
H25D H 0.093269 0.148417 1.045958 0.089 Uiso 1 1 calc R U . . .
H25E H 0.122084 0.167884 1.114511 0.089 Uiso 1 1 calc R U . . .
C254 C 0.3032(6) 0.1936(3) 1.0736(3) 0.075(3) Uani 1 1 d . . . . .
H25F H 0.285565 0.206998 1.114089 0.112 Uiso 1 1 calc R U . . .
H25G H 0.346417 0.208450 1.045401 0.112 Uiso 1 1 calc R U . . .
H25H H 0.338513 0.171591 1.086011 0.112 Uiso 1 1 calc R U . . .
N26 N 0.2439(3) 0.21173(10) 0.6778(2) 0.0256(9) Uani 1 1 d . . . . .
C261 C 0.2643(4) 0.18704(13) 0.6204(2) 0.0290(11) Uani 1 1 d . . . . .
H26A H 0.201011 0.175647 0.605989 0.035 Uiso 1 1 calc R U . . .
H26B H 0.310382 0.167807 0.634973 0.035 Uiso 1 1 calc R U . . .
C262 C 0.3106(5) 0.20717(15) 0.5612(3) 0.0363(13) Uani 1 1 d . . . . .
H262 H 0.364550 0.223102 0.578863 0.044 Uiso 1 1 calc R U . . .
C263 C 0.3576(6) 0.18069(18) 0.5143(3) 0.0559(19) Uani 1 1 d . . . . .
H26C H 0.306423 0.164138 0.497704 0.084 Uiso 1 1 calc R U . . .
H26D H 0.409354 0.167120 0.537993 0.084 Uiso 1 1 calc R U . . .
H26E H 0.387710 0.193517 0.476673 0.084 Uiso 1 1 calc R U . . .
C264 C 0.2371(7) 0.2300(2) 0.5253(3) 0.067(2) Uani 1 1 d . . . . .
H26F H 0.269563 0.241317 0.486897 0.101 Uiso 1 1 calc R U . . .
H26G H 0.212032 0.248590 0.555584 0.101 Uiso 1 1 calc R U . . .
H26H H 0.181298 0.215139 0.509909 0.101 Uiso 1 1 calc R U . . .
N27 N 0.0927(3) 0.16825(10) 0.7271(2) 0.0219(9) Uani 1 1 d . . . . .
C271 C 0.0130(4) 0.17376(17) 0.6778(3) 0.0384(14) Uani 1 1 d . . . . .
H27A H 0.017318 0.154563 0.643770 0.046 Uiso 1 1 calc R U . . .
H27B H 0.024655 0.196918 0.654887 0.046 Uiso 1 1 calc R U . . .
C272 C -0.0904(4) 0.17391(17) 0.7062(3) 0.0432(15) Uani 1 1 d . . . . .
H272 H -0.098012 0.153226 0.737556 0.052 Uiso 1 1 calc R U . . .
C273 C -0.1053(6) 0.2095(2) 0.7451(5) 0.078(3) Uani 1 1 d . . . . .
H27C H -0.056039 0.211050 0.781129 0.117 Uiso 1 1 calc R U . . .
H27D H -0.172795 0.210120 0.763982 0.117 Uiso 1 1 calc R U . . .
H27E H -0.096572 0.229834 0.714588 0.117 Uiso 1 1 calc R U . . .
C274 C -0.1698(6) 0.1718(3) 0.6531(4) 0.087(3) Uani 1 1 d . . . . .
H27F H -0.156737 0.189939 0.618764 0.130 Uiso 1 1 calc R U . . .
H27G H -0.235408 0.176186 0.673177 0.130 Uiso 1 1 calc R U . . .
H27H H -0.168951 0.147897 0.632715 0.130 Uiso 1 1 calc R U . . .
N28 N 0.2911(3) 0.27980(11) 0.7414(2) 0.0274(10) Uani 1 1 d . . . . .
C281 C 0.3359(5) 0.31561(13) 0.7488(3) 0.0354(13) Uani 1 1 d . . . . .
H28A H 0.373895 0.316472 0.791218 0.042 Uiso 1 1 calc R U . . .
H28B H 0.281926 0.333694 0.751548 0.042 Uiso 1 1 calc R U . . .
C282 C 0.4053(5) 0.32539(15) 0.6918(3) 0.0457(16) Uani 1 1 d . . . . .
H282 H 0.461972 0.307930 0.691992 0.055 Uiso 1 1 calc R U . . .
C283 C 0.3550(7) 0.3233(2) 0.6237(4) 0.074(2) Uani 1 1 d . . . . .
H28C H 0.326132 0.299342 0.617530 0.112 Uiso 1 1 calc R U . . .
H28D H 0.404632 0.327758 0.588662 0.112 Uiso 1 1 calc R U . . .
H28E H 0.302045 0.341353 0.620930 0.112 Uiso 1 1 calc R U . . .
C284 C 0.4482(6) 0.36247(17) 0.7040(5) 0.074(3) Uani 1 1 d . . . . .
H28F H 0.393871 0.380100 0.704844 0.111 Uiso 1 1 calc R U . . .
H28G H 0.495004 0.368505 0.668134 0.111 Uiso 1 1 calc R U . . .
H28H H 0.483328 0.362754 0.746905 0.111 Uiso 1 1 calc R U . . .
N29 N 0.2318(3) 0.27493(10) 0.8768(2) 0.0269(10) Uani 1 1 d . . . . .
C291 C 0.1908(4) 0.31195(13) 0.8791(3) 0.0326(12) Uani 1 1 d . . . . .
H29A H 0.156420 0.316875 0.836304 0.039 Uiso 1 1 calc R U . . .
H29B H 0.247111 0.329022 0.882930 0.039 Uiso 1 1 calc R U . . .
C292 C 0.1187(5) 0.31905(14) 0.9353(3) 0.0426(15) Uani 1 1 d . . . . .
H292 H 0.059760 0.302865 0.929286 0.051 Uiso 1 1 calc R U . . .
C293 C 0.0825(6) 0.35757(17) 0.9292(4) 0.062(2) Uani 1 1 d . . . . .
H29C H 0.026231 0.361414 0.959719 0.093 Uiso 1 1 calc R U . . .
H29D H 0.060857 0.362139 0.883284 0.093 Uiso 1 1 calc R U . . .
H29E H 0.136995 0.373974 0.940823 0.093 Uiso 1 1 calc R U . . .
C294 C 0.1631(7) 0.3116(2) 1.0028(3) 0.065(2) Uani 1 1 d . . . . .
H29F H 0.190443 0.287237 1.003620 0.098 Uiso 1 1 calc R U . . .
H29G H 0.111165 0.313876 1.037040 0.098 Uiso 1 1 calc R U . . .
H29H H 0.216601 0.328896 1.011821 0.098 Uiso 1 1 calc R U . . .
C301 C 0.809(2) 0.4352(6) 0.7606(16) 0.142(10) Uiso 0.5 1 d D U P F 1
H30A H 0.783271 0.459367 0.769536 0.214 Uiso 0.5 1 calc R U P F 1
H30B H 0.872547 0.431823 0.783579 0.214 Uiso 0.5 1 calc R U P F 1
H30C H 0.818033 0.432047 0.712471 0.214 Uiso 0.5 1 calc R U P F 1
C302 C 0.735(3) 0.4080(6) 0.786(2) 0.226(15) Uiso 0.5 1 d D U P F 1
H30D H 0.724535 0.412466 0.833769 0.271 Uiso 0.5 1 calc R U P F 1
H30E H 0.670286 0.412690 0.763008 0.271 Uiso 0.5 1 calc R U P F 1
C303 C 0.757(2) 0.3711(6) 0.7774(17) 0.173(11) Uiso 0.5 1 d D U P F 1
H30F H 0.818638 0.366461 0.803698 0.208 Uiso 0.5 1 calc R U P F 1
H30G H 0.775423 0.367742 0.729952 0.208 Uiso 0.5 1 calc R U P F 1
C304 C 0.689(2) 0.3434(6) 0.794(2) 0.207(14) Uiso 0.5 1 d D U P F 1
H30H H 0.668666 0.331907 0.751221 0.248 Uiso 0.5 1 calc R U P F 1
H30I H 0.628318 0.355096 0.812078 0.248 Uiso 0.5 1 calc R U P F 1
C305 C 0.716(3) 0.3152(7) 0.8390(16) 0.221(15) Uiso 0.5 1 d D U P F 1
H30J H 0.694151 0.322278 0.884313 0.265 Uiso 0.5 1 calc R U P F 1
H30K H 0.789565 0.313379 0.839677 0.265 Uiso 0.5 1 calc R U P F 1
C306 C 0.675(2) 0.2790(5) 0.8250(14) 0.142(10) Uiso 0.5 1 d D U P F 1
H30L H 0.698573 0.262184 0.859089 0.213 Uiso 0.5 1 calc R U P F 1
H30M H 0.601862 0.279969 0.825732 0.213 Uiso 0.5 1 calc R U P F 1
H30N H 0.697637 0.271036 0.780927 0.213 Uiso 0.5 1 calc R U P F 1
C311 C 0.777(2) 0.4549(6) 0.7465(13) 0.125(9) Uiso 0.5 1 d D U P G 2
H31A H 0.725391 0.469073 0.723876 0.187 Uiso 0.5 1 calc R U P G 2
H31B H 0.786338 0.464080 0.791986 0.187 Uiso 0.5 1 calc R U P G 2
H31C H 0.839982 0.456874 0.721884 0.187 Uiso 0.5 1 calc R U P G 2
C312 C 0.745(3) 0.4161(7) 0.749(2) 0.241(16) Uiso 0.5 1 d D U P G 2
H31D H 0.680348 0.414747 0.773204 0.289 Uiso 0.5 1 calc R U P G 2
H31E H 0.733865 0.407557 0.703269 0.289 Uiso 0.5 1 calc R U P G 2
C313 C 0.814(2) 0.3924(6) 0.781(2) 0.212(14) Uiso 0.5 1 d D U P G 2
H31F H 0.857033 0.407300 0.810440 0.254 Uiso 0.5 1 calc R U P G 2
H31G H 0.857412 0.382408 0.746060 0.254 Uiso 0.5 1 calc R U P G 2
C314 C 0.779(3) 0.3621(6) 0.8218(16) 0.235(14) Uiso 0.5 1 d D U P G 2
H31H H 0.836478 0.355204 0.850397 0.283 Uiso 0.5 1 calc R U P G 2
H31I H 0.727723 0.371941 0.852192 0.283 Uiso 0.5 1 calc R U P G 2
C315 C 0.741(2) 0.3305(6) 0.7971(17) 0.175(12) Uiso 0.5 1 d D U P G 2
H31J H 0.754578 0.330449 0.748540 0.210 Uiso 0.5 1 calc R U P G 2
H31K H 0.667172 0.332133 0.801950 0.210 Uiso 0.5 1 calc R U P G 2
C316 C 0.7705(18) 0.2946(5) 0.8228(13) 0.119(8) Uiso 0.5 1 d D U P G 2
H31L H 0.734198 0.275906 0.798324 0.179 Uiso 0.5 1 calc R U P G 2
H31M H 0.842493 0.291249 0.816543 0.179 Uiso 0.5 1 calc R U P G 2
H31N H 0.754356 0.292947 0.870400 0.179 Uiso 0.5 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N24 1.933(4) . ?
Zn1 N14 1.945(4) . ?
Zn1 N11 2.201(4) . ?
Zn1 N21 2.220(4) . ?
Zn1 P11 2.7205(14) . ?
Zn1 P21 2.7261(14) . ?
Zn2 N27 1.933(4) . ?
Zn2 N17 1.933(4) . ?
Zn2 N21 2.195(4) . ?
Zn2 N11 2.221(4) . ?
Zn2 P22 2.7091(14) . ?
Zn2 P12 2.7209(14) . ?
Zn3 C1 1.949(6) . ?
Zn3 N15 2.170(4) . ?
Zn3 N12 2.175(4) . ?
Zn3 N19 2.247(4) . ?
Zn3 P13 2.6517(14) . ?
Zn3 Zn4 3.0577(12) . ?
C1 C2 1.495(10) . ?
Zn4 C3 1.954(12) . ?
Zn4 C3' 1.957(12) . ?
Zn4 N19 2.073(4) . ?
Zn4 N15 2.115(4) . ?
Zn4 N13 2.463(4) . ?
Zn4 P13 2.8245(16) . ?
Zn4 P11 2.8665(14) . ?
C3 C4 1.517(16) . ?
C3' C4' 1.532(16) . ?
Zn5 C5 1.960(5) . ?
Zn5 N16 2.181(4) . ?
Zn5 N13 2.182(4) . ?
Zn5 N18 2.226(4) . ?
Zn5 P13 2.6539(14) . ?
Zn5 Zn6 3.0660(11) . ?
C5 C6 1.523(8) . ?
Zn6 C7 1.950(13) . ?
Zn6 C7' 1.964(11) . ?
Zn6 N18 2.071(4) . ?
Zn6 N16 2.114(4) . ?
Zn6 N12 2.479(4) . ?
Zn6 P13 2.8280(16) . ?
Zn6 P12 2.8680(14) . ?
C7 C8 1.515(18) . ?
C7' C8' 1.525(18) . ?
Zn7 C9 1.957(7) . ?
Zn7 N23 2.166(4) . ?
Zn7 N26 2.201(4) . ?
Zn7 N28 2.220(4) . ?
Zn7 P23 2.6485(16) . ?
Zn7 Zn10 3.1009(11) . ?
C9 C10 1.414(12) . ?
C9 C10' 1.476(14) . ?
Zn8 C11 1.952(6) . ?
Zn8 N29 2.077(4) . ?
Zn8 N25 2.108(4) . ?
Zn8 N23 2.481(4) . ?
Zn8 P23 2.8293(16) . ?
Zn8 P21 2.8752(14) . ?
Zn8 Zn9 3.0448(11) . ?
C11 C12 1.47(2) . ?
C11 C12' 1.471(10) . ?
Zn9 C13 1.965(6) . ?
Zn9 N22 2.165(4) . ?
Zn9 N25 2.201(4) . ?
Zn9 N29 2.230(4) . ?
Zn9 P23 2.6428(16) . ?
C13 C14 1.520(10) . ?
Zn10 C15 1.934(6) . ?
Zn10 N28 2.090(4) . ?
Zn10 N26 2.101(4) . ?
Zn10 N22 2.453(4) . ?
Zn10 P23 2.8208(16) . ?
Zn10 P22 2.8529(14) . ?
C15 C16 1.541(9) . ?
P11 N14 1.602(4) . ?
P11 N13 1.647(4) . ?
P11 N15 1.656(4) . ?
P11 N11 1.657(4) . ?
P12 N17 1.607(4) . ?
P12 N12 1.650(4) . ?
P12 N11 1.658(4) . ?
P12 N16 1.665(4) . ?
P13 N19 1.620(4) . ?
P13 N18 1.631(4) . ?
P13 N12 1.655(4) . ?
P13 N13 1.666(4) . ?
N14 C141 1.474(6) . ?
C141 C142 1.518(9) . ?
C142 C144 1.488(9) . ?
C142 C143 1.531(9) . ?
N15 C151 1.483(6) . ?
C151 C152 1.526(8) . ?
C152 C153 1.507(9) . ?
C152 C154 1.522(11) . ?
N16 C161 1.489(6) . ?
C161 C162 1.514(7) . ?
C162 C164 1.518(8) . ?
C162 C163 1.518(8) . ?
N17 C171 1.448(7) . ?
C171 C172 1.527(8) . ?
C172 C174 1.495(9) . ?
C172 C173 1.516(8) . ?
N18 C181 1.485(6) . ?
C181 C182 1.518(8) . ?
C182 C183 1.459(10) . ?
C182 C184 1.523(8) . ?
N19 C191 1.488(6) . ?
C191 C192 1.507(8) . ?
C192 C194 1.502(9) . ?
C192 C193 1.526(8) . ?
P21 N24 1.611(4) . ?
P21 N25 1.648(4) . ?
P21 N21 1.655(4) . ?
P21 N23 1.662(4) . ?
P22 N27 1.605(4) . ?
P22 N26 1.651(4) . ?
P22 N21 1.660(4) . ?
P22 N22 1.663(4) . ?
P23 N29 1.618(4) . ?
P23 N28 1.631(4) . ?
P23 N22 1.652(4) . ?
P23 N23 1.654(4) . ?
N24 C241 1.464(6) . ?
C241 C242 1.511(9) . ?
C242 C244 1.502(10) . ?
C242 C243 1.521(10) . ?
N25 C251 1.492(6) . ?
C251 C252 1.523(7) . ?
C252 C253 1.507(8) . ?
C252 C254 1.514(9) . ?
N26 C261 1.499(6) . ?
C261 C262 1.534(7) . ?
C262 C264 1.485(9) . ?
C262 C263 1.501(8) . ?
N27 C271 1.468(6) . ?
C271 C272 1.496(9) . ?
C272 C274 1.506(9) . ?
C272 C273 1.551(10) . ?
N28 C281 1.471(6) . ?
C281 C282 1.517(8) . ?
C282 C284 1.517(8) . ?
C282 C283 1.523(10) . ?
N29 C291 1.486(6) . ?
C291 C292 1.507(8) . ?
C292 C294 1.503(9) . ?
C292 C293 1.520(8) . ?
C301 C302 1.499(18) . ?
C302 C303 1.417(18) . ?
C303 C304 1.420(18) . ?
C304 C305 1.436(18) . ?
C305 C306 1.479(18) . ?
C311 C312 1.510(18) . ?
C312 C313 1.428(19) . ?
C313 C314 1.465(18) . ?
C314 C315 1.378(18) . ?
C315 C316 1.491(18) . ?

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
N24 Zn1 N14 152.16(17) . . ?
N24 Zn1 N11 130.84(16) . . ?
N14 Zn1 N11 72.85(15) . . ?
N24 Zn1 N21 72.69(15) . . ?
N14 Zn1 N21 129.59(16) . . ?
N11 Zn1 N21 86.72(14) . . ?
N24 Zn1 P11 161.71(13) . . ?
N14 Zn1 P11 35.46(11) . . ?
N11 Zn1 P11 37.51(11) . . ?
N21 Zn1 P11 113.57(10) . . ?
N24 Zn1 P21 35.58(12) . . ?
N14 Zn1 P21 158.76(12) . . ?
N11 Zn1 P21 114.74(11) . . ?
N21 Zn1 P21 37.35(10) . . ?
P11 Zn1 P21 149.25(4) . . ?
N27 Zn2 N17 150.72(16) . . ?
N27 Zn2 N21 73.34(15) . . ?
N17 Zn2 N21 132.00(16) . . ?
N27 Zn2 N11 130.14(16) . . ?
N17 Zn2 N11 72.85(16) . . ?
N21 Zn2 N11 86.85(14) . . ?
N27 Zn2 P22 35.74(12) . . ?
N17 Zn2 P22 162.20(13) . . ?
N21 Zn2 P22 37.77(10) . . ?
N11 Zn2 P22 114.35(11) . . ?
N27 Zn2 P12 158.40(12) . . ?
N17 Zn2 P12 35.56(12) . . ?
N21 Zn2 P12 115.38(11) . . ?
N11 Zn2 P12 37.51(10) . . ?
P22 Zn2 P12 150.32(4) . . ?
C1 Zn3 N15 125.9(2) . . ?
C1 Zn3 N12 128.8(2) . . ?
N15 Zn3 N12 97.01(15) . . ?
C1 Zn3 N19 131.8(3) . . ?
N15 Zn3 N19 83.35(15) . . ?
N12 Zn3 N19 72.93(15) . . ?
C1 Zn3 P13 155.0(2) . . ?
N15 Zn3 P13 78.82(11) . . ?
N12 Zn3 P13 38.53(11) . . ?
N19 Zn3 P13 37.47(11) . . ?
C1 Zn3 Zn4 134.4(2) . . ?
N15 Zn3 Zn4 43.74(11) . . ?
N12 Zn3 Zn4 95.23(11) . . ?
N19 Zn3 Zn4 42.68(11) . . ?
P13 Zn3 Zn4 58.79(4) . . ?
C2 C1 Zn3 117.6(5) . . ?
C3 Zn4 N19 132.7(16) . . ?
C3' Zn4 N19 125.4(15) . . ?
C3 Zn4 N15 137.4(13) . . ?
C3' Zn4 N15 145.5(16) . . ?
N19 Zn4 N15 89.09(17) . . ?
C3 Zn4 N13 127.8(16) . . ?
C3' Zn4 N13 119.4(16) . . ?
N19 Zn4 N13 70.41(15) . . ?
N15 Zn4 N13 66.94(14) . . ?
C3 Zn4 P13 142.3(7) . . ?
C3' Zn4 P13 131.0(7) . . ?
N19 Zn4 P13 34.49(12) . . ?
N15 Zn4 P13 75.75(11) . . ?
N13 Zn4 P13 35.92(10) . . ?
C3 Zn4 P11 133(2) . . ?
C3' Zn4 P11 133(2) . . ?
N19 Zn4 P11 88.03(12) . . ?
N15 Zn4 P11 34.88(11) . . ?
N13 Zn4 P11 34.97(9) . . ?
P13 Zn4 P11 59.04(4) . . ?
C3 Zn4 Zn3 158.9(17) . . ?
C3' Zn4 Zn3 164(2) . . ?
N19 Zn4 Zn3 47.29(12) . . ?
N15 Zn4 Zn3 45.20(12) . . ?
N13 Zn4 Zn3 73.26(10) . . ?
P13 Zn4 Zn3 53.41(3) . . ?
P11 Zn4 Zn3 62.99(3) . . ?
C4 C3 Zn4 112.8(13) . . ?
C4' C3' Zn4 111.7(13) . . ?
C5 Zn5 N16 129.0(2) . . ?
C5 Zn5 N13 122.5(2) . . ?
N16 Zn5 N13 97.46(15) . . ?
C5 Zn5 N18 134.54(19) . . ?
N16 Zn5 N18 83.18(15) . . ?
N13 Zn5 N18 73.47(14) . . ?
C5 Zn5 P13 151.99(18) . . ?
N16 Zn5 P13 78.94(11) . . ?
N13 Zn5 P13 38.79(11) . . ?
N18 Zn5 P13 37.77(10) . . ?
C5 Zn5 Zn6 140.77(18) . . ?
N16 Zn5 Zn6 43.57(10) . . ?
N13 Zn5 Zn6 95.45(11) . . ?
N18 Zn5 Zn6 42.47(11) . . ?
P13 Zn5 Zn6 58.74(4) . . ?
C6 C5 Zn5 113.8(4) . . ?
C7 Zn6 N18 136.3(6) . . ?
C7' Zn6 N18 123.9(5) . . ?
C7 Zn6 N16 134.8(6) . . ?
C7' Zn6 N16 147.3(6) . . ?
N18 Zn6 N16 88.71(16) . . ?
C7 Zn6 N12 123.1(9) . . ?
C7' Zn6 N12 117.4(7) . . ?
N18 Zn6 N12 70.28(15) . . ?
N16 Zn6 N12 67.31(14) . . ?
C7 Zn6 P13 140.7(6) . . ?
C7' Zn6 P13 128.2(5) . . ?
N18 Zn6 P13 34.72(11) . . ?
N16 Zn6 P13 76.03(12) . . ?
N12 Zn6 P13 35.57(10) . . ?
C7 Zn6 P12 128.6(9) . . ?
C7' Zn6 P12 132.5(8) . . ?
N18 Zn6 P12 87.44(11) . . ?
N16 Zn6 P12 35.08(11) . . ?
N12 Zn6 P12 34.99(9) . . ?
P13 Zn6 P12 58.68(4) . . ?
C7 Zn6 Zn5 163.7(8) . . ?
C7' Zn6 Zn5 164.7(7) . . ?
N18 Zn6 Zn5 46.53(12) . . ?
N16 Zn6 Zn5 45.34(11) . . ?
N12 Zn6 Zn5 73.02(10) . . ?
P13 Zn6 Zn5 53.34(3) . . ?
P12 Zn6 Zn5 62.63(3) . . ?
C8 C7 Zn6 111.6(11) . . ?
C8' C7' Zn6 111.2(10) . . ?
C9 Zn7 N23 123.6(3) . . ?
C9 Zn7 N26 125.4(2) . . ?
N23 Zn7 N26 96.56(16) . . ?
C9 Zn7 N28 139.6(3) . . ?
N23 Zn7 N28 73.37(15) . . ?
N26 Zn7 N28 82.28(16) . . ?
C9 Zn7 P23 156.1(2) . . ?
N23 Zn7 P23 38.58(11) . . ?
N26 Zn7 P23 77.84(11) . . ?
N28 Zn7 P23 37.88(11) . . ?
C9 Zn7 Zn10 141.6(3) . . ?
N23 Zn7 Zn10 94.57(11) . . ?
N26 Zn7 Zn10 42.62(10) . . ?
N28 Zn7 Zn10 42.35(11) . . ?
P23 Zn7 Zn10 58.13(4) . . ?
C10 C9 Zn7 126.1(7) . . ?
C10' C9 Zn7 117.3(8) . . ?
C11 Zn8 N29 128.4(2) . . ?
C11 Zn8 N25 142.0(2) . . ?
N29 Zn8 N25 89.54(16) . . ?
C11 Zn8 N23 123.9(3) . . ?
N29 Zn8 N23 69.91(15) . . ?
N25 Zn8 N23 66.91(14) . . ?
C11 Zn8 P23 136.5(3) . . ?
N29 Zn8 P23 34.37(12) . . ?
N25 Zn8 P23 75.57(11) . . ?
N23 Zn8 P23 35.54(10) . . ?
C11 Zn8 P21 134.1(2) . . ?
N29 Zn8 P21 87.76(11) . . ?
N25 Zn8 P21 34.48(12) . . ?
N23 Zn8 P21 35.18(9) . . ?
P23 Zn8 P21 58.65(4) . . ?
C11 Zn8 Zn9 161.3(3) . . ?
N29 Zn8 Zn9 47.08(12) . . ?
N25 Zn8 Zn9 46.29(11) . . ?
N23 Zn8 Zn9 73.68(10) . . ?
P23 Zn8 Zn9 53.32(3) . . ?
P21 Zn8 Zn9 63.51(3) . . ?
C12 C11 Zn8 116(3) . . ?
C12' C11 Zn8 115.1(6) . . ?
C13 Zn9 N22 128.1(2) . . ?
C13 Zn9 N25 125.8(2) . . ?
N22 Zn9 N25 96.22(15) . . ?
C13 Zn9 N29 133.4(2) . . ?
N22 Zn9 N29 73.11(15) . . ?
N25 Zn9 N29 83.42(16) . . ?
C13 Zn9 P23 155.8(2) . . ?
N22 Zn9 P23 38.60(11) . . ?
N25 Zn9 P23 78.33(12) . . ?
N29 Zn9 P23 37.59(11) . . ?
C13 Zn9 Zn8 135.22(19) . . ?
N22 Zn9 Zn8 95.62(11) . . ?
N25 Zn9 Zn8 43.82(11) . . ?
N29 Zn9 Zn8 43.02(11) . . ?
P23 Zn9 Zn8 59.16(4) . . ?
C14 C13 Zn9 115.0(5) . . ?
C15 Zn10 N28 128.2(2) . . ?
C15 Zn10 N26 143.7(2) . . ?
N28 Zn10 N26 87.88(17) . . ?
C15 Zn10 N22 116.6(2) . . ?
N28 Zn10 N22 70.60(15) . . ?
N26 Zn10 N22 67.38(14) . . ?
C15 Zn10 P23 130.44(19) . . ?
N28 Zn10 P23 34.96(12) . . ?
N26 Zn10 P23 75.50(12) . . ?
N22 Zn10 P23 35.65(10) . . ?
C15 Zn10 P22 129.2(2) . . ?
N28 Zn10 P22 87.85(12) . . ?
N26 Zn10 P22 34.94(12) . . ?
N22 Zn10 P22 35.52(9) . . ?
P23 Zn10 P22 59.07(4) . . ?
C15 Zn10 Zn7 167.8(2) . . ?
N28 Zn10 Zn7 45.69(12) . . ?
N26 Zn10 Zn7 45.18(12) . . ?
N22 Zn10 Zn7 73.09(10) . . ?
P23 Zn10 Zn7 52.88(3) . . ?
P22 Zn10 Zn7 62.99(3) . . ?
C16 C15 Zn10 110.7(4) . . ?
N14 P11 N13 117.7(2) . . ?
N14 P11 N15 117.0(2) . . ?
N13 P11 N15 100.6(2) . . ?
N14 P11 N11 98.6(2) . . ?
N13 P11 N11 107.5(2) . . ?
N15 P11 N11 116.0(2) . . ?
N14 P11 Zn1 44.79(14) . . ?
N13 P11 Zn1 122.82(15) . . ?
N15 P11 Zn1 136.62(15) . . ?
N11 P11 Zn1 53.99(14) . . ?
N14 P11 Zn4 116.37(15) . . ?
N13 P11 Zn4 58.98(14) . . ?
N15 P11 Zn4 46.90(14) . . ?
N11 P11 Zn4 144.98(15) . . ?
Zn1 P11 Zn4 161.01(6) . . ?
N17 P12 N12 117.2(2) . . ?
N17 P12 N11 98.7(2) . . ?
N12 P12 N11 107.9(2) . . ?
N17 P12 N16 116.3(2) . . ?
N12 P12 N16 101.32(19) . . ?
N11 P12 N16 115.8(2) . . ?
N17 P12 Zn2 44.40(14) . . ?
N12 P12 Zn2 121.66(15) . . ?
N11 P12 Zn2 54.66(14) . . ?
N16 P12 Zn2 137.01(14) . . ?
N17 P12 Zn6 116.03(15) . . ?
N12 P12 Zn6 59.51(14) . . ?
N11 P12 Zn6 145.15(15) . . ?
N16 P12 Zn6 46.86(14) . . ?
Zn2 P12 Zn6 160.16(6) . . ?
N19 P13 N18 122.0(2) . . ?
N19 P13 N12 106.8(2) . . ?
N18 P13 N12 106.9(2) . . ?
N19 P13 N13 106.6(2) . . ?
N18 P13 N13 106.2(2) . . ?
N12 P13 N13 107.68(19) . . ?
N19 P13 Zn3 57.57(16) . . ?
N18 P13 Zn3 153.64(18) . . ?
N12 P13 Zn3 54.97(14) . . ?
N13 P13 Zn3 98.26(14) . . ?
N19 P13 Zn5 152.72(18) . . ?
N18 P13 Zn5 56.72(15) . . ?
N12 P13 Zn5 98.68(15) . . ?
N13 P13 Zn5 55.10(14) . . ?
Zn3 P13 Zn5 137.70(5) . . ?
N19 P13 Zn4 46.44(16) . . ?
N18 P13 Zn4 133.72(17) . . ?
N12 P13 Zn4 119.33(15) . . ?
N13 P13 Zn4 60.12(14) . . ?
Zn3 P13 Zn4 67.80(4) . . ?
Zn5 P13 Zn4 111.83(5) . . ?
N19 P13 Zn6 133.83(16) . . ?
N18 P13 Zn6 46.32(16) . . ?
N12 P13 Zn6 60.63(14) . . ?
N13 P13 Zn6 119.61(14) . . ?
Zn3 P13 Zn6 112.25(5) . . ?
Zn5 P13 Zn6 67.93(4) . . ?
Zn4 P13 Zn6 179.72(6) . . ?
P11 N11 P12 116.6(2) . . ?
P11 N11 Zn1 88.50(18) . . ?
P12 N11 Zn1 139.8(2) . . ?
P11 N11 Zn2 138.3(2) . . ?
P12 N11 Zn2 87.83(18) . . ?
Zn1 N11 Zn2 93.10(14) . . ?
P12 N12 P13 115.3(2) . . ?
P12 N12 Zn3 118.8(2) . . ?
P13 N12 Zn3 86.50(18) . . ?
P12 N12 Zn6 85.50(16) . . ?
P13 N12 Zn6 83.80(16) . . ?
Zn3 N12 Zn6 155.71(18) . . ?
P11 N13 P13 115.7(2) . . ?
P11 N13 Zn5 118.5(2) . . ?
P13 N13 Zn5 86.11(17) . . ?
P11 N13 Zn4 86.04(16) . . ?
P13 N13 Zn4 83.96(15) . . ?
Zn5 N13 Zn4 155.43(18) . . ?
C141 N14 P11 124.4(3) . . ?
C141 N14 Zn1 135.4(3) . . ?
P11 N14 Zn1 99.7(2) . . ?
N14 C141 C142 115.1(5) . . ?
C144 C142 C141 113.4(5) . . ?
C144 C142 C143 110.4(6) . . ?
C141 C142 C143 107.7(6) . . ?
C151 N15 P11 118.3(3) . . ?
C151 N15 Zn4 129.8(3) . . ?
P11 N15 Zn4 98.2(2) . . ?
C151 N15 Zn3 107.7(3) . . ?
P11 N15 Zn3 107.4(2) . . ?
Zn4 N15 Zn3 91.06(15) . . ?
N15 C151 C152 112.4(4) . . ?
C153 C152 C154 111.2(6) . . ?
C153 C152 C151 110.2(5) . . ?
C154 C152 C151 111.9(6) . . ?
C161 N16 P12 116.0(3) . . ?
C161 N16 Zn6 129.8(3) . . ?
P12 N16 Zn6 98.06(19) . . ?
C161 N16 Zn5 111.5(3) . . ?
P12 N16 Zn5 106.1(2) . . ?
Zn6 N16 Zn5 91.09(15) . . ?
N16 C161 C162 113.2(4) . . ?
C161 C162 C164 113.0(5) . . ?
C161 C162 C163 110.0(4) . . ?
C164 C162 C163 109.3(5) . . ?
C171 N17 P12 124.2(3) . . ?
C171 N17 Zn2 135.7(3) . . ?
P12 N17 Zn2 100.0(2) . . ?
N17 C171 C172 112.9(4) . . ?
C174 C172 C173 110.6(6) . . ?
C174 C172 C171 111.0(6) . . ?
C173 C172 C171 110.0(5) . . ?
C181 N18 P13 121.0(4) . . ?
C181 N18 Zn6 131.8(3) . . ?
P13 N18 Zn6 99.0(2) . . ?
C181 N18 Zn5 116.0(3) . . ?
P13 N18 Zn5 85.51(18) . . ?
Zn6 N18 Zn5 91.00(16) . . ?
N18 C181 C182 113.5(4) . . ?
C183 C182 C181 112.1(6) . . ?
C183 C182 C184 111.8(6) . . ?
C181 C182 C184 108.3(5) . . ?
C191 N19 P13 123.2(3) . . ?
C191 N19 Zn4 131.8(3) . . ?
P13 N19 Zn4 99.1(2) . . ?
C191 N19 Zn3 113.7(3) . . ?
P13 N19 Zn3 84.96(19) . . ?
Zn4 N19 Zn3 90.03(15) . . ?
N19 C191 C192 111.5(5) . . ?
C194 C192 C191 112.6(5) . . ?
C194 C192 C193 111.7(6) . . ?
C191 C192 C193 108.6(6) . . ?
N24 P21 N25 116.3(2) . . ?
N24 P21 N21 98.4(2) . . ?
N25 P21 N21 116.4(2) . . ?
N24 P21 N23 117.7(2) . . ?
N25 P21 N23 100.7(2) . . ?
N21 P21 N23 107.9(2) . . ?
N24 P21 Zn1 44.27(14) . . ?
N25 P21 Zn1 137.49(16) . . ?
N21 P21 Zn1 54.48(14) . . ?
N23 P21 Zn1 121.78(16) . . ?
N24 P21 Zn8 116.32(15) . . ?
N25 P21 Zn8 46.38(15) . . ?
N21 P21 Zn8 145.20(15) . . ?
N23 P21 Zn8 59.34(15) . . ?
Zn1 P21 Zn8 160.29(5) . . ?
N27 P22 N26 117.0(2) . . ?
N27 P22 N21 98.5(2) . . ?
N26 P22 N21 115.8(2) . . ?
N27 P22 N22 118.1(2) . . ?
N26 P22 N22 100.3(2) . . ?
N21 P22 N22 107.7(2) . . ?
N27 P22 Zn2 44.72(14) . . ?
N26 P22 Zn2 137.03(15) . . ?
N21 P22 Zn2 54.08(14) . . ?
N22 P22 Zn2 122.71(15) . . ?
N27 P22 Zn10 116.13(15) . . ?
N26 P22 Zn10 46.80(14) . . ?
N21 P22 Zn10 145.26(15) . . ?
N22 P22 Zn10 59.02(14) . . ?
Zn2 P22 Zn10 160.65(5) . . ?
N29 P23 N28 121.3(2) . . ?
N29 P23 N22 106.4(2) . . ?
N28 P23 N22 107.2(2) . . ?
N29 P23 N23 107.1(2) . . ?
N28 P23 N23 105.8(2) . . ?
N22 P23 N23 108.5(2) . . ?
N29 P23 Zn9 57.22(16) . . ?
N28 P23 Zn9 153.00(18) . . ?
N22 P23 Zn9 54.85(15) . . ?
N23 P23 Zn9 99.60(15) . . ?
N29 P23 Zn7 152.44(18) . . ?
N28 P23 Zn7 56.69(16) . . ?
N22 P23 Zn7 99.65(15) . . ?
N23 P23 Zn7 54.73(15) . . ?
Zn9 P23 Zn7 138.96(5) . . ?
N29 P23 Zn10 132.76(17) . . ?
N28 P23 Zn10 47.24(16) . . ?
N22 P23 Zn10 59.96(14) . . ?
N23 P23 Zn10 120.12(15) . . ?
Zn9 P23 Zn10 111.16(5) . . ?
Zn7 P23 Zn10 69.00(4) . . ?
N29 P23 Zn8 46.46(16) . . ?
N28 P23 Zn8 133.93(17) . . ?
N22 P23 Zn8 118.88(15) . . ?
N23 P23 Zn8 60.67(15) . . ?
Zn9 P23 Zn8 67.52(4) . . ?
Zn7 P23 Zn8 112.12(5) . . ?
Zn10 P23 Zn8 178.66(6) . . ?
P21 N21 P22 116.4(2) . . ?
P21 N21 Zn2 138.8(2) . . ?
P22 N21 Zn2 88.15(17) . . ?
P21 N21 Zn1 88.17(18) . . ?
P22 N21 Zn1 139.4(2) . . ?
Zn2 N21 Zn1 93.30(14) . . ?
P23 N22 P22 115.1(2) . . ?
P23 N22 Zn9 86.55(18) . . ?
P22 N22 Zn9 119.5(2) . . ?
P23 N22 Zn10 84.40(16) . . ?
P22 N22 Zn10 85.46(17) . . ?
Zn9 N22 Zn10 154.88(18) . . ?
P23 N23 P21 114.8(3) . . ?
P23 N23 Zn7 86.68(18) . . ?
P21 N23 Zn7 118.6(2) . . ?
P23 N23 Zn8 83.79(17) . . ?
P21 N23 Zn8 85.47(17) . . ?
Zn7 N23 Zn8 155.93(18) . . ?
C241 N24 P21 122.3(3) . . ?
C241 N24 Zn1 137.5(3) . . ?
P21 N24 Zn1 100.2(2) . . ?
N24 C241 C242 115.0(5) . . ?
C244 C242 C241 111.3(5) . . ?
C244 C242 C243 111.8(6) . . ?
C241 C242 C243 108.2(6) . . ?
C251 N25 P21 117.0(3) . . ?
C251 N25 Zn8 129.7(3) . . ?
P21 N25 Zn8 99.1(2) . . ?
C251 N25 Zn9 109.4(3) . . ?
P21 N25 Zn9 107.4(2) . . ?
Zn8 N25 Zn9 89.89(15) . . ?
N25 C251 C252 112.9(4) . . ?
C253 C252 C254 110.4(5) . . ?
C253 C252 C251 111.1(5) . . ?
C254 C252 C251 110.3(5) . . ?
C261 N26 P22 117.4(3) . . ?
C261 N26 Zn10 128.8(3) . . ?
P22 N26 Zn10 98.3(2) . . ?
C261 N26 Zn7 109.0(3) . . ?
P22 N26 Zn7 107.2(2) . . ?
Zn10 N26 Zn7 92.19(15) . . ?
N26 C261 C262 111.5(4) . . ?
C264 C262 C263 110.6(5) . . ?
C264 C262 C261 112.7(5) . . ?
C263 C262 C261 109.3(5) . . ?
C271 N27 P22 126.5(3) . . ?
C271 N27 Zn2 133.9(3) . . ?
P22 N27 Zn2 99.5(2) . . ?
N27 C271 C272 114.6(5) . . ?
C271 C272 C274 112.6(6) . . ?
C271 C272 C273 108.3(5) . . ?
C274 C272 C273 107.9(6) . . ?
C281 N28 P23 121.3(4) . . ?
C281 N28 Zn10 129.3(4) . . ?
P23 N28 Zn10 97.8(2) . . ?
C281 N28 Zn7 119.9(4) . . ?
P23 N28 Zn7 85.43(18) . . ?
Zn10 N28 Zn7 91.95(16) . . ?
N28 C281 C282 113.1(5) . . ?
C284 C282 C281 109.2(5) . . ?
C284 C282 C283 111.0(6) . . ?
C281 C282 C283 113.1(6) . . ?
C291 N29 P23 120.8(3) . . ?
C291 N29 Zn8 131.4(3) . . ?
P23 N29 Zn8 99.2(2) . . ?
C291 N29 Zn9 117.9(3) . . ?
P23 N29 Zn9 85.19(17) . . ?
Zn8 N29 Zn9 89.90(15) . . ?
N29 C291 C292 115.0(4) . . ?
C294 C292 C291 112.8(6) . . ?
C294 C292 C293 111.8(6) . . ?
C291 C292 C293 108.1(5) . . ?
C303 C302 C301 118(2) . . ?
C302 C303 C304 123(2) . . ?
C303 C304 C305 121(2) . . ?
C304 C305 C306 117(2) . . ?
C313 C312 C311 115(2) . . ?
C312 C313 C314 121(2) . . ?
C315 C314 C313 125(2) . . ?
C314 C315 C316 123(2) . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.110


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
