#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:13:11 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7158098
loop_
_publ_author_name
'Groutchik, Kristina'
'Jaiswal, Kuldeep'
'Dobrovetsky, Roman'
_publ_section_title
;
 An air-stable, Zn²⁺-based catalyst for hydrosilylation of
 alkenes and alkynes.
;
_journal_issue                   25
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5544
_journal_page_last               5550
_journal_paper_doi               10.1039/d1ob00782c
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C42 H48 N6 P2 Zn, B12 I12 [+ solvent]'
_chemical_formula_sum            'C42 H48 B12 I12 N6 P2 Zn'
_chemical_formula_weight         2416.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-04-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.6850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1697(6)
_cell_length_b                   14.6015(4)
_cell_length_c                   23.0686(6)
_cell_measurement_reflns_used    68613
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.386
_cell_measurement_theta_min      1.669
_cell_volume                     7189.5(3)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         1.669
_diffrn_source                   'ImuS micro focus'
_exptl_absorpt_coefficient_mu    5.572
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       block
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         17922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+35.7044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14762
_reflns_number_total             17922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00782c2.cif
_cod_data_source_block           rom58_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158095--7158098.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7158098
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.449
_shelx_estimated_absorpt_t_max   0.646
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.25652(2) 0.70582(4) 0.63573(2) 0.01214(11) Uani 1 1 d . . . . .
P2 P 0.21374(5) 0.73983(9) 0.53371(5) 0.0122(2) Uani 1 1 d . . . . .
C3 C 0.1393(2) 0.6808(3) 0.5265(2) 0.0152(10) Uani 1 1 d . . . . .
H3A H 0.105265 0.718852 0.501322 0.018 Uiso 1 1 calc R U . . .
H3B H 0.140015 0.622448 0.504861 0.018 Uiso 1 1 calc R U . . .
C4 C 0.1238(2) 0.6599(3) 0.5849(2) 0.0143(10) Uani 1 1 d . . . . .
C5 C 0.0625(2) 0.6397(3) 0.5843(2) 0.0191(11) Uani 1 1 d . . . . .
H5 H 0.030008 0.643174 0.547773 0.023 Uiso 1 1 calc R U . . .
C6 C 0.0489(2) 0.6145(4) 0.6372(2) 0.0223(11) Uani 1 1 d . . . . .
H6 H 0.007071 0.600329 0.637387 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0966(2) 0.6101(3) 0.6896(2) 0.0199(11) Uani 1 1 d . . . . .
H7 H 0.088054 0.593290 0.726416 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1570(2) 0.6303(3) 0.6881(2) 0.0163(10) Uani 1 1 d . . . . .
N9 N 0.17035(18) 0.6564(3) 0.63684(17) 0.0134(8) Uani 1 1 d . . . . .
C10 C 0.2100(2) 0.6258(4) 0.7440(2) 0.0244(12) Uani 1 1 d . . . . .
H10A H 0.247144 0.600853 0.734337 0.037 Uiso 1 1 calc R U . . .
H10B H 0.198418 0.586227 0.773585 0.037 Uiso 1 1 calc R U . . .
H10C H 0.219275 0.687516 0.760841 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1943(2) 0.8545(3) 0.5033(2) 0.0168(10) Uani 1 1 d . . . . .
H11A H 0.233495 0.888958 0.506500 0.020 Uiso 1 1 calc R U . . .
H11B H 0.171681 0.849731 0.460042 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1545(2) 0.9064(4) 0.5354(2) 0.0209(11) Uani 1 1 d . . . . .
C13 C 0.1226(3) 0.9848(4) 0.5106(3) 0.0445(18) Uani 1 1 d . . . . .
H13 H 0.126761 1.008938 0.473696 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0844(4) 1.0271(5) 0.5411(4) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.061646 1.080864 0.525430 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0800(3) 0.9899(4) 0.5945(3) 0.0435(17) Uani 1 1 d . . . . .
H15 H 0.054239 1.018173 0.616177 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1130(3) 0.9114(4) 0.6168(2) 0.0217(11) Uani 1 1 d . . . . .
N17 N 0.15022(19) 0.8700(3) 0.58734(17) 0.0177(9) Uani 1 1 d . . . . .
C18 C 0.1083(3) 0.8672(4) 0.6741(2) 0.0246(12) Uani 1 1 d . . . . .
H18A H 0.088539 0.909722 0.696228 0.037 Uiso 1 1 calc R U . . .
H18B H 0.150368 0.851472 0.698856 0.037 Uiso 1 1 calc R U . . .
H18C H 0.082977 0.811370 0.664605 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2455(2) 0.6855(3) 0.4768(2) 0.0148(10) Uani 1 1 d . . . . .
H19A H 0.252378 0.619502 0.486103 0.018 Uiso 1 1 calc R U . . .
H19B H 0.215033 0.691278 0.436802 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3066(2) 0.7295(3) 0.4754(2) 0.0170(10) Uani 1 1 d . . . . .
C21 C 0.3097(2) 0.7973(4) 0.4344(2) 0.0215(11) Uani 1 1 d . . . . .
H21 H 0.272987 0.816636 0.405100 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3671(3) 0.8366(4) 0.4369(2) 0.0254(12) Uani 1 1 d . . . . .
H22 H 0.370595 0.884044 0.409746 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4195(3) 0.8051(4) 0.4799(2) 0.0253(12) Uani 1 1 d . . . . .
H23 H 0.459509 0.830973 0.482671 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4133(2) 0.7362(4) 0.5186(2) 0.0243(12) Uani 1 1 d . . . . .
N25 N 0.35659(19) 0.6995(3) 0.51747(18) 0.0201(9) Uani 1 1 d . . . . .
C26 C 0.4689(2) 0.6966(5) 0.5634(2) 0.0375(16) Uani 1 1 d . . . . .
H26A H 0.498811 0.673607 0.542509 0.056 Uiso 1 1 calc R U . . .
H26B H 0.455317 0.646099 0.584967 0.056 Uiso 1 1 calc R U . . .
H26C H 0.488889 0.744073 0.592267 0.056 Uiso 1 1 calc R U . . .
P27 P 0.32985(6) 0.79155(9) 0.70993(5) 0.0125(2) Uani 1 1 d . . . . .
C28 C 0.3940(2) 0.7439(3) 0.6838(2) 0.0136(9) Uani 1 1 d . . . . .
H28A H 0.393612 0.770853 0.644283 0.016 Uiso 1 1 calc R U . . .
H28B H 0.434601 0.759079 0.712736 0.016 Uiso 1 1 calc R U . . .
C29 C 0.3869(2) 0.6415(3) 0.67789(19) 0.0127(9) Uani 1 1 d . . . . .
C30 C 0.4374(2) 0.5834(4) 0.6973(2) 0.0180(10) Uani 1 1 d . . . . .
H30 H 0.477334 0.607174 0.717900 0.022 Uiso 1 1 calc R U . . .
C31 C 0.4296(2) 0.4904(4) 0.6864(2) 0.0203(11) Uani 1 1 d . . . . .
H31 H 0.464017 0.449664 0.699292 0.024 Uiso 1 1 calc R U . . .
C32 C 0.3711(2) 0.4579(4) 0.6568(2) 0.0192(11) Uani 1 1 d . . . . .
H32 H 0.365314 0.394565 0.647544 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3204(2) 0.5176(3) 0.64022(19) 0.0144(10) Uani 1 1 d . . . . .
N34 N 0.32863(17) 0.6085(3) 0.65174(16) 0.0129(8) Uani 1 1 d . . . . .
C35 C 0.2560(2) 0.4824(3) 0.6112(2) 0.0188(11) Uani 1 1 d . . . . .
H35A H 0.234358 0.524797 0.579450 0.028 Uiso 1 1 calc R U . . .
H35B H 0.232580 0.477219 0.641461 0.028 Uiso 1 1 calc R U . . .
H35C H 0.258935 0.421978 0.593579 0.028 Uiso 1 1 calc R U . . .
C36 C 0.3392(2) 0.9160(3) 0.7122(2) 0.0158(10) Uani 1 1 d . . . . .
H36A H 0.298144 0.945166 0.709055 0.019 Uiso 1 1 calc R U . . .
H36B H 0.368118 0.934006 0.751268 0.019 Uiso 1 1 calc R U . . .
C37 C 0.3646(2) 0.9499(3) 0.6618(2) 0.0150(10) Uani 1 1 d . . . . .
C38 C 0.3248(2) 0.9771(3) 0.6073(2) 0.0185(11) Uani 1 1 d . . . . .
H38 H 0.280842 0.979405 0.601907 0.022 Uiso 1 1 calc R U . . .
C39 C 0.3504(2) 1.0011(4) 0.5609(2) 0.0228(12) Uani 1 1 d . . . . .
H39 H 0.324222 1.018906 0.522783 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4144(3) 0.9984(4) 0.5713(2) 0.0243(12) Uani 1 1 d . . . . .
H40 H 0.432846 1.013527 0.539854 0.029 Uiso 1 1 calc R U . . .
C41 C 0.4522(2) 0.9737(3) 0.6277(2) 0.0199(11) Uani 1 1 d . . . . .
N42 N 0.42710(19) 0.9490(3) 0.67249(18) 0.0185(9) Uani 1 1 d . . . . .
C43 C 0.5220(3) 0.9745(4) 0.6419(3) 0.0337(14) Uani 1 1 d . . . . .
H43A H 0.534650 0.971652 0.604430 0.051 Uiso 1 1 calc R U . . .
H43B H 0.538969 0.921526 0.667115 0.051 Uiso 1 1 calc R U . . .
H43C H 0.538132 1.030994 0.663570 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3467(2) 0.7552(4) 0.7891(2) 0.0168(10) Uani 1 1 d . . . . .
H44A H 0.313286 0.778942 0.806090 0.020 Uiso 1 1 calc R U . . .
H44B H 0.345121 0.687473 0.790397 0.020 Uiso 1 1 calc R U . . .
C45 C 0.4089(2) 0.7862(3) 0.8284(2) 0.0175(10) Uani 1 1 d . . . . .
C46 C 0.4130(3) 0.8575(4) 0.8692(2) 0.0235(12) Uani 1 1 d . . . . .
H46 H 0.376773 0.890296 0.871592 0.028 Uiso 1 1 calc R U . . .
C47 C 0.4710(3) 0.8793(4) 0.9060(2) 0.0282(13) Uani 1 1 d . . . . .
H47 H 0.475303 0.927681 0.934335 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5235(3) 0.8307(4) 0.9017(2) 0.0285(13) Uani 1 1 d . . . . .
H48 H 0.563610 0.843195 0.928108 0.034 Uiso 1 1 calc R U . . .
C49 C 0.5156(2) 0.7626(4) 0.8575(2) 0.0251(12) Uani 1 1 d . . . . .
N50 N 0.45903(19) 0.7401(3) 0.82215(18) 0.0189(9) Uani 1 1 d . . . . .
C51 C 0.5704(2) 0.7134(4) 0.8462(3) 0.0336(15) Uani 1 1 d . . . . .
H51A H 0.558597 0.650012 0.834378 0.050 Uiso 1 1 calc R U . . .
H51B H 0.605162 0.713584 0.883044 0.050 Uiso 1 1 calc R U . . .
H51C H 0.583528 0.744187 0.813888 0.050 Uiso 1 1 calc R U . . .
B52 B 0.1589(2) 0.1679(4) 0.8132(2) 0.0126(11) Uani 1 1 d . . . . .
B53 B 0.1611(2) 0.2544(4) 0.8683(2) 0.0128(11) Uani 1 1 d . . . . .
B54 B 0.2242(2) 0.1844(4) 0.7825(2) 0.0122(10) Uani 1 1 d . . . . .
B55 B 0.1834(2) 0.2808(4) 0.8012(2) 0.0136(11) Uani 1 1 d . . . . .
B56 B 0.2275(2) 0.3258(4) 0.8718(2) 0.0124(11) Uani 1 1 d . . . . .
B57 B 0.2671(2) 0.2829(4) 0.8190(2) 0.0133(11) Uani 1 1 d . . . . .
B58 B 0.2966(2) 0.2573(4) 0.8975(2) 0.0110(10) Uani 1 1 d . . . . .
B59 B 0.2948(2) 0.1701(4) 0.8420(2) 0.0117(10) Uani 1 1 d . . . . .
B60 B 0.2312(2) 0.2398(4) 0.9277(2) 0.0125(11) Uani 1 1 d . . . . .
B61 B 0.2725(2) 0.1431(4) 0.9097(2) 0.0125(11) Uani 1 1 d . . . . .
B62 B 0.2278(2) 0.0990(4) 0.8387(2) 0.0120(10) Uani 1 1 d . . . . .
B63 B 0.1886(2) 0.1424(4) 0.8920(2) 0.0140(11) Uani 1 1 d . . . . .
I64 I 0.12746(2) 0.37068(2) 0.73265(2) 0.01932(7) Uani 1 1 d . . . . .
I65 I 0.22069(2) 0.14832(2) 0.69050(2) 0.01966(7) Uani 1 1 d . . . . .
I66 I 0.07629(2) 0.30875(2) 0.88498(2) 0.01810(7) Uani 1 1 d . . . . .
I67 I 0.07100(2) 0.11222(2) 0.75887(2) 0.01655(7) Uani 1 1 d . . . . .
I68 I 0.22703(2) -0.04670(2) 0.82004(2) 0.01577(7) Uani 1 1 d . . . . .
I69 I 0.13744(2) 0.05287(2) 0.93647(2) 0.01589(7) Uani 1 1 d . . . . .
I70 I 0.33024(2) 0.05304(2) 0.97705(2) 0.01516(7) Uani 1 1 d . . . . .
I71 I 0.23778(2) 0.27517(2) 1.02082(2) 0.01619(7) Uani 1 1 d . . . . .
I72 I 0.37996(2) 0.11784(2) 0.82572(2) 0.01638(7) Uani 1 1 d . . . . .
I73 I 0.38318(2) 0.31429(2) 0.95176(2) 0.01575(7) Uani 1 1 d . . . . .
I74 I 0.22749(2) 0.46992(2) 0.89214(2) 0.01678(7) Uani 1 1 d . . . . .
I75 I 0.31610(2) 0.37208(2) 0.77292(2) 0.01806(7) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Zn1 N34 115.35(15) . . ?
N9 Zn1 P2 87.80(11) . . ?
N34 Zn1 P2 113.80(10) . . ?
N9 Zn1 P27 129.48(11) . . ?
N34 Zn1 P27 83.65(11) . . ?
P2 Zn1 P27 128.72(5) . . ?
C11 P2 C3 106.5(2) . . ?
C11 P2 C19 102.7(2) . . ?
C3 P2 C19 104.1(2) . . ?
C11 P2 Zn1 124.89(15) . . ?
C3 P2 Zn1 95.82(15) . . ?
C19 P2 Zn1 119.94(16) . . ?
C4 C3 P2 115.7(3) . . ?
C4 C3 H3A 108.4 . . ?
P2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
P2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
N9 C4 C5 120.8(4) . . ?
N9 C4 C3 119.5(4) . . ?
C5 C4 C3 119.6(4) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N9 C8 C7 121.8(4) . . ?
N9 C8 C10 117.5(4) . . ?
C7 C8 C10 120.8(4) . . ?
C8 N9 C4 119.3(4) . . ?
C8 N9 Zn1 122.5(3) . . ?
C4 N9 Zn1 117.8(3) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 112.6(3) . . ?
C12 C11 H11A 109.1 . . ?
P2 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
P2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N17 C12 C13 123.0(5) . . ?
N17 C12 C11 115.8(4) . . ?
C13 C12 C11 121.2(5) . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N17 C16 C15 121.3(5) . . ?
N17 C16 C18 116.7(5) . . ?
C15 C16 C18 122.0(5) . . ?
C12 N17 C16 118.4(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 110.7(3) . . ?
C20 C19 H19A 109.5 . . ?
P2 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
P2 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N25 C20 C21 123.2(5) . . ?
N25 C20 C19 114.6(4) . . ?
C21 C20 C19 122.1(4) . . ?
C20 C21 C22 119.0(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 118.3(5) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N25 C24 C23 122.0(5) . . ?
N25 C24 C26 116.5(5) . . ?
C23 C24 C26 121.5(5) . . ?
C20 N25 C24 117.7(5) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 P27 C36 107.2(2) . . ?
C28 P27 C44 104.5(2) . . ?
C36 P27 C44 105.5(2) . . ?
C28 P27 Zn1 90.20(15) . . ?
C36 P27 Zn1 126.51(16) . . ?
C44 P27 Zn1 118.63(17) . . ?
C29 C28 P27 109.6(3) . . ?
C29 C28 H28A 109.7 . . ?
P27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
P27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N34 C29 C30 121.1(4) . . ?
N34 C29 C28 117.2(4) . . ?
C30 C29 C28 121.7(4) . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 118.9(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
N34 C33 C32 120.3(4) . . ?
N34 C33 C35 119.1(4) . . ?
C32 C33 C35 120.7(4) . . ?
C33 N34 C29 119.7(4) . . ?
C33 N34 Zn1 125.0(3) . . ?
C29 N34 Zn1 115.2(3) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P27 111.6(3) . . ?
C37 C36 H36A 109.3 . . ?
P27 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
P27 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N42 C37 C38 122.9(5) . . ?
N42 C37 C36 116.0(4) . . ?
C38 C37 C36 121.1(4) . . ?
C37 C38 C39 118.8(5) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 118.5(4) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
N42 C41 C40 121.2(5) . . ?
N42 C41 C43 116.8(5) . . ?
C40 C41 C43 122.0(5) . . ?
C37 N42 C41 118.5(4) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 P27 114.8(3) . . ?
C45 C44 H44A 108.6 . . ?
P27 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
P27 C44 H44B 108.6 . . ?
H44A C44 H44B 107.5 . . ?
N50 C45 C46 123.0(5) . . ?
N50 C45 C44 115.8(4) . . ?
C46 C45 C44 121.2(5) . . ?
C47 C46 C45 118.1(5) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C48 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 118.2(5) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
N50 C49 C48 122.0(5) . . ?
N50 C49 C51 116.6(5) . . ?
C48 C49 C51 121.4(5) . . ?
C49 N50 C45 118.5(5) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
B55 B52 B53 60.3(3) . . ?
B55 B52 B62 107.6(4) . . ?
B53 B52 B62 107.9(3) . . ?
B55 B52 B54 60.1(3) . . ?
B53 B52 B54 108.5(4) . . ?
B62 B52 B54 59.8(3) . . ?
B55 B52 B63 107.8(4) . . ?
B53 B52 B63 59.5(3) . . ?
B62 B52 B63 60.3(3) . . ?
B54 B52 B63 108.3(3) . . ?
B55 B52 I67 121.4(3) . . ?
B53 B52 I67 121.6(3) . . ?
B62 B52 I67 122.2(3) . . ?
B54 B52 I67 121.2(3) . . ?
B63 B52 I67 122.2(3) . . ?
B63 B53 B60 60.0(3) . . ?
B63 B53 B52 60.6(3) . . ?
B60 B53 B52 108.2(4) . . ?
B63 B53 B56 108.3(4) . . ?
B60 B53 B56 60.0(3) . . ?
B52 B53 B56 108.0(4) . . ?
B63 B53 B55 108.2(4) . . ?
B60 B53 B55 107.7(4) . . ?
B52 B53 B55 59.7(3) . . ?
B56 B53 B55 59.8(3) . . ?
B63 B53 I66 121.5(3) . . ?
B60 B53 I66 121.7(3) . . ?
B52 B53 I66 121.8(3) . . ?
B56 B53 I66 121.4(3) . . ?
B55 B53 I66 122.0(3) . . ?
B62 B54 B55 107.6(4) . . ?
B62 B54 B52 60.1(3) . . ?
B55 B54 B52 59.7(3) . . ?
B62 B54 B59 60.3(3) . . ?
B55 B54 B59 107.5(3) . . ?
B52 B54 B59 108.2(4) . . ?
B62 B54 B57 107.7(3) . . ?
B55 B54 B57 59.7(3) . . ?
B52 B54 B57 107.6(4) . . ?
B59 B54 B57 59.6(3) . . ?
B62 B54 I65 121.6(3) . . ?
B55 B54 I65 122.8(3) . . ?
B52 B54 I65 122.4(3) . . ?
B59 B54 I65 120.9(3) . . ?
B57 B54 I65 121.7(3) . . ?
B52 B55 B56 108.3(4) . . ?
B52 B55 B54 60.3(3) . . ?
B56 B55 B54 108.9(4) . . ?
B52 B55 B57 108.8(4) . . ?
B56 B55 B57 60.4(3) . . ?
B54 B55 B57 60.6(3) . . ?
B52 B55 B53 59.9(3) . . ?
B56 B55 B53 59.9(3) . . ?
B54 B55 B53 108.4(4) . . ?
B57 B55 B53 108.4(3) . . ?
B52 B55 I64 122.4(3) . . ?
B56 B55 I64 120.5(3) . . ?
B54 B55 I64 121.9(3) . . ?
B57 B55 I64 120.7(3) . . ?
B53 B55 I64 121.6(3) . . ?
B55 B56 B60 107.9(4) . . ?
B55 B56 B53 60.2(3) . . ?
B60 B56 B53 59.9(3) . . ?
B55 B56 B58 107.7(4) . . ?
B60 B56 B58 60.0(3) . . ?
B53 B56 B58 108.0(4) . . ?
B55 B56 B57 59.9(3) . . ?
B60 B56 B57 108.0(4) . . ?
B53 B56 B57 108.3(4) . . ?
B58 B56 B57 59.9(3) . . ?
B55 B56 I74 121.7(3) . . ?
B60 B56 I74 122.2(3) . . ?
B53 B56 I74 122.1(3) . . ?
B58 B56 I74 121.5(3) . . ?
B57 B56 I74 121.1(3) . . ?
B55 B57 B59 107.7(4) . . ?
B55 B57 B58 107.5(4) . . ?
B59 B57 B58 60.4(3) . . ?
B55 B57 B56 59.7(3) . . ?
B59 B57 B56 108.1(4) . . ?
B58 B57 B56 59.9(3) . . ?
B55 B57 B54 59.7(3) . . ?
B59 B57 B54 59.9(3) . . ?
B58 B57 B54 108.0(4) . . ?
B56 B57 B54 107.6(4) . . ?
B55 B57 I75 121.9(3) . . ?
B59 B57 I75 121.7(3) . . ?
B58 B57 I75 122.1(3) . . ?
B56 B57 I75 122.0(3) . . ?
B54 B57 I75 121.7(3) . . ?
B60 B58 B56 59.8(3) . . ?
B60 B58 B57 108.1(3) . . ?
B56 B58 B57 60.2(3) . . ?
B60 B58 B61 60.0(3) . . ?
B56 B58 B61 107.9(4) . . ?
B57 B58 B61 108.0(3) . . ?
B60 B58 B59 108.1(4) . . ?
B56 B58 B59 107.9(3) . . ?
B57 B58 B59 59.7(3) . . ?
B61 B58 B59 60.2(3) . . ?
B60 B58 I73 121.3(3) . . ?
B56 B58 I73 121.7(3) . . ?
B57 B58 I73 122.1(3) . . ?
B61 B58 I73 121.5(3) . . ?
B59 B58 I73 122.1(3) . . ?
B57 B59 B54 60.5(3) . . ?
B57 B59 B62 107.8(4) . . ?
B54 B59 B62 59.6(3) . . ?
B57 B59 B58 59.9(3) . . ?
B54 B59 B58 108.0(4) . . ?
B62 B59 B58 107.4(4) . . ?
B57 B59 B61 107.8(4) . . ?
B54 B59 B61 107.6(4) . . ?
B62 B59 B61 59.6(3) . . ?
B58 B59 B61 59.8(3) . . ?
B57 B59 I72 121.3(3) . . ?
B54 B59 I72 122.0(3) . . ?
B62 B59 I72 122.6(3) . . ?
B58 B59 I72 121.4(3) . . ?
B61 B59 I72 122.0(3) . . ?
B63 B60 B53 59.9(3) . . ?
B63 B60 B56 108.3(3) . . ?
B53 B60 B56 60.1(3) . . ?
B63 B60 B58 108.6(4) . . ?
B53 B60 B58 108.3(3) . . ?
B56 B60 B58 60.2(3) . . ?
B63 B60 B61 60.3(3) . . ?
B53 B60 B61 108.1(3) . . ?
B56 B60 B61 108.3(4) . . ?
B58 B60 B61 60.2(3) . . ?
B63 B60 I71 122.1(3) . . ?
B53 B60 I71 122.8(3) . . ?
B56 B60 I71 121.5(3) . . ?
B58 B60 I71 120.3(3) . . ?
B61 B60 I71 120.9(3) . . ?
B62 B61 B60 107.7(3) . . ?
B62 B61 B63 60.4(3) . . ?
B60 B61 B63 59.5(3) . . ?
B62 B61 B58 107.8(3) . . ?
B60 B61 B58 59.8(3) . . ?
B63 B61 B58 107.7(4) . . ?
B62 B61 B59 60.0(3) . . ?
B60 B61 B59 107.8(4) . . ?
B63 B61 B59 108.3(3) . . ?
B58 B61 B59 60.0(3) . . ?
B62 B61 I70 120.7(3) . . ?
B60 B61 I70 123.5(3) . . ?
B63 B61 I70 122.3(3) . . ?
B58 B61 I70 122.2(3) . . ?
B59 B61 I70 120.4(3) . . ?
B54 B62 B61 108.6(4) . . ?
B54 B62 B52 60.1(3) . . ?
B61 B62 B52 108.1(4) . . ?
B54 B62 B59 60.1(3) . . ?
B61 B62 B59 60.4(3) . . ?
B52 B62 B59 108.2(4) . . ?
B54 B62 B63 108.4(4) . . ?
B61 B62 B63 59.9(3) . . ?
B52 B62 B63 60.0(3) . . ?
B59 B62 B63 108.3(4) . . ?
B54 B62 I68 123.0(3) . . ?
B61 B62 I68 120.5(3) . . ?
B52 B62 I68 121.7(3) . . ?
B59 B62 I68 122.5(3) . . ?
B63 B62 I68 120.0(3) . . ?
B53 B63 B60 60.1(3) . . ?
B53 B63 B61 108.2(4) . . ?
B60 B63 B61 60.2(3) . . ?
B53 B63 B52 59.9(3) . . ?
B60 B63 B52 107.8(4) . . ?
B61 B63 B52 107.6(4) . . ?
B53 B63 B62 107.6(4) . . ?
B60 B63 B62 107.6(4) . . ?
B61 B63 B62 59.7(3) . . ?
B52 B63 B62 59.6(3) . . ?
B53 B63 I69 121.5(3) . . ?
B60 B63 I69 123.0(3) . . ?
B61 B63 I69 122.7(3) . . ?
B52 B63 I69 120.6(3) . . ?
B62 B63 I69 121.5(3) . . ?
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 N9 2.049(4) . ?
Zn1 N34 2.096(4) . ?
Zn1 P2 2.3405(12) . ?
Zn1 P27 2.3740(13) . ?
P2 C11 1.821(5) . ?
P2 C3 1.828(5) . ?
P2 C19 1.829(5) . ?
C3 C4 1.509(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N9 1.355(5) . ?
C4 C5 1.387(6) . ?
C5 C6 1.385(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 H7 0.9500 . ?
C8 N9 1.350(6) . ?
C8 C10 1.493(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.502(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N17 1.338(6) . ?
C12 C13 1.385(8) . ?
C13 C14 1.383(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(8) . ?
C15 H15 0.9500 . ?
C16 N17 1.346(6) . ?
C16 C18 1.499(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.508(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N25 1.335(6) . ?
C20 C21 1.382(7) . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9500 . ?
C24 N25 1.360(6) . ?
C24 C26 1.495(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P27 C28 1.827(5) . ?
P27 C36 1.828(5) . ?
P27 C44 1.841(5) . ?
C28 C29 1.505(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N34 1.358(6) . ?
C29 C30 1.380(6) . ?
C30 C31 1.383(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(7) . ?
C32 H32 0.9500 . ?
C33 N34 1.356(6) . ?
C33 C35 1.495(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.505(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N42 1.340(6) . ?
C37 C38 1.384(6) . ?
C38 C39 1.384(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(7) . ?
C40 H40 0.9500 . ?
C41 N42 1.348(6) . ?
C41 C43 1.493(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.500(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N50 1.341(6) . ?
C45 C46 1.389(7) . ?
C46 C47 1.373(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(8) . ?
C48 H48 0.9500 . ?
C49 N50 1.339(6) . ?
C49 C51 1.495(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
B52 B55 1.780(8) . ?
B52 B53 1.784(8) . ?
B52 B62 1.790(7) . ?
B52 B54 1.791(7) . ?
B52 B63 1.798(7) . ?
B52 I67 2.170(5) . ?
B53 B63 1.778(8) . ?
B53 B60 1.783(7) . ?
B53 B56 1.786(7) . ?
B53 B55 1.791(7) . ?
B53 I66 2.169(5) . ?
B54 B62 1.784(7) . ?
B54 B55 1.787(8) . ?
B54 B59 1.794(7) . ?
B54 B57 1.804(8) . ?
B54 I65 2.167(5) . ?
B55 B56 1.784(7) . ?
B55 B57 1.788(7) . ?
B55 I64 2.168(5) . ?
B56 B60 1.785(7) . ?
B56 B58 1.790(7) . ?
B56 B57 1.796(8) . ?
B56 I74 2.156(5) . ?
B57 B59 1.788(8) . ?
B57 B58 1.791(7) . ?
B57 I75 2.152(5) . ?
B58 B60 1.787(7) . ?
B58 B61 1.796(8) . ?
B58 B59 1.800(7) . ?
B58 I73 2.155(5) . ?
B59 B62 1.796(7) . ?
B59 B61 1.804(7) . ?
B59 I72 2.162(5) . ?
B60 B63 1.780(8) . ?
B60 B61 1.791(8) . ?
B60 I71 2.177(5) . ?
B61 B62 1.790(7) . ?
B61 B63 1.794(7) . ?
B61 I70 2.170(5) . ?
B62 B63 1.803(8) . ?
B62 I68 2.170(5) . ?
B63 I69 2.163(5) . ?
