#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:35:07 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708606.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_7708606
loop_
_publ_author_name
'Zhang, Bingyi'
'Roesky, Herbert W.'
'Ma, Xiaoli'
'Yan, Ben'
'Ni, Congjian'
'Yu, Hailong'
'Yang, Zhi'
_publ_section_title
;
 An Efficient Catalytic Method for Hydrophosphination of Heterocumulenes
 with Diethylzinc as Precatalyst without a Solvent
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02706A
_journal_year                    2021
_chemical_formula_moiety         'C42 H58 N4 P2 Zn2'
_chemical_formula_sum            'C42 H58 N4 P2 Zn2'
_chemical_formula_weight         811.60
_chemical_name_systematic        Zn-C
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                101.438(2)
_cell_angle_beta                 98.239(2)
_cell_angle_gamma                106.0400(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4939(4)
_cell_length_b                   14.3347(7)
_cell_length_c                   18.6216(9)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.28
_cell_volume                     2088.01(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20416
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.141
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0271
_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)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6228
_reflns_number_total             7329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02706a2.cif
_cod_data_source_block           1
_cod_database_code               7708606
_shelx_shelxl_version_number     2018/3
_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_max   0.884
_shelx_estimated_absorpt_t_min   0.787
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C36(H36), C34(H34), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C39(H39A,H39B)
2.c Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C32(H32A,H32B,H32C), C31(H31A,
 H31B,H31C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
2.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C22(H22), C18(H18), C2(H2), C8(H8), C15(H15), C9(H9),
 C3(H3), C6(H6), C5(H5), C4(H4), C12(H12), C23(H23), C14(H14), C11(H11),
 C10(H10), C21(H21), C13(H13), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.52805(3) 0.81222(2) 0.31099(2) 0.01787(7) Uani 1 1 d . . . . .
Zn1 Zn 0.34126(3) 0.65895(2) 0.17436(2) 0.01824(7) Uani 1 1 d . . . . .
P1 P 0.26907(6) 0.97378(3) 0.17775(3) 0.01615(11) Uani 1 1 d . . . . .
P2 P 0.12447(6) 0.54615(4) 0.35818(3) 0.01680(11) Uani 1 1 d . . . . .
N4 N 0.39049(18) 0.80205(11) 0.16594(8) 0.0162(3) Uani 1 1 d . . . . .
N1 N 0.17697(18) 0.63251(11) 0.24121(8) 0.0158(3) Uani 1 1 d . . . . .
N3 N 0.34882(18) 0.87168(11) 0.27992(8) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.42226(18) 0.67559(11) 0.32660(8) 0.0157(3) Uani 1 1 d . . . . .
C25 C 0.3405(2) 0.87143(13) 0.20851(10) 0.0155(4) Uani 1 1 d . . . . .
C26 C 0.2563(2) 0.62670(13) 0.30579(10) 0.0149(4) Uani 1 1 d . . . . .
C7 C 0.2181(2) 0.59934(13) 0.45770(10) 0.0174(4) Uani 1 1 d . . . . .
C19 C 0.4737(2) 1.06733(13) 0.18877(10) 0.0183(4) Uani 1 1 d . . . . .
C27 C 0.5343(2) 0.64253(14) 0.37789(11) 0.0182(4) Uani 1 1 d . . . . .
H27 H 0.466179 0.583319 0.390695 0.022 Uiso 1 1 calc R U . . .
C1 C 0.1826(2) 0.43197(13) 0.33268(11) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.6220(2) 1.06110(14) 0.22713(11) 0.0217(4) Uani 1 1 d . . . . .
H20 H 0.620960 1.004392 0.244406 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2631(2) 0.96753(14) 0.02207(11) 0.0214(4) Uani 1 1 d . . . . .
H16 H 0.369345 1.014681 0.036121 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4801(3) 1.15406(14) 0.16366(11) 0.0224(4) Uani 1 1 d . . . . .
H22 H 0.382590 1.160412 0.138186 0.027 Uiso 1 1 calc R U . . .
C17 C 0.1853(2) 0.93123(13) 0.07656(10) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.0258(2) 0.86205(14) 0.05373(11) 0.0223(4) Uani 1 1 d . . . . .
H18 H -0.029383 0.838650 0.089427 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2543(2) 0.41152(14) 0.27098(11) 0.0215(4) Uani 1 1 d . . . . .
H2 H 0.284095 0.459744 0.244280 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1776(2) 0.68384(14) 0.49125(11) 0.0224(4) Uani 1 1 d . . . . .
H8 H 0.106840 0.708165 0.462635 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1832(3) 0.93387(15) -0.05266(11) 0.0267(5) Uani 1 1 d . . . . .
H15 H 0.235841 0.958820 -0.088485 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3181(2) 0.56230(14) 0.50385(11) 0.0201(4) Uani 1 1 d . . . . .
H9 H 0.343834 0.505020 0.483544 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2656(2) 0.92533(13) 0.33029(11) 0.0189(4) Uani 1 1 d . . . . .
H36 H 0.167896 0.933549 0.300401 0.023 Uiso 1 1 calc R U . . .
C29 C 0.6183(3) 0.72345(15) 0.44995(11) 0.0270(5) Uani 1 1 d . . . . .
H29A H 0.689606 0.699948 0.481815 0.041 Uiso 1 1 calc R U . . .
H29B H 0.684097 0.782579 0.438420 0.041 Uiso 1 1 calc R U . . .
H29C H 0.534287 0.738987 0.475166 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2815(3) 0.32042(15) 0.24902(12) 0.0267(5) Uani 1 1 d . . . . .
H3 H 0.328307 0.307744 0.207371 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4536(2) 0.82053(14) 0.09831(11) 0.0196(4) Uani 1 1 d . . . . .
H34 H 0.451448 0.887222 0.093998 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1377(2) 0.35732(14) 0.37097(11) 0.0230(4) Uani 1 1 d . . . . .
H6 H 0.085900 0.368069 0.411220 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1699(3) 0.26724(14) 0.34918(12) 0.0280(5) Uani 1 1 d . . . . .
H5 H 0.143537 0.219223 0.376334 0.034 Uiso 1 1 calc R U . . .
C30 C -0.0064(2) 0.60347(14) 0.21718(11) 0.0218(4) Uani 1 1 d . . . . .
H30 H -0.056012 0.604453 0.261610 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2401(3) 0.24800(15) 0.28816(12) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.259426 0.186977 0.273379 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6637(2) 0.61275(15) 0.33768(12) 0.0272(5) Uani 1 1 d . . . . .
H28A H 0.736113 0.591385 0.370740 0.041 Uiso 1 1 calc R U . . .
H28B H 0.607635 0.558854 0.294008 0.041 Uiso 1 1 calc R U . . .
H28C H 0.728889 0.669254 0.322957 0.041 Uiso 1 1 calc R U . . .
C38 C 0.2071(3) 0.86142(15) 0.38373(11) 0.0248(5) Uani 1 1 d . . . . .
H38A H 0.152433 0.894893 0.417169 0.037 Uiso 1 1 calc R U . . .
H38B H 0.130112 0.797612 0.355439 0.037 Uiso 1 1 calc R U . . .
H38C H 0.302076 0.851547 0.412193 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7707(2) 0.88848(15) 0.33140(12) 0.0277(5) Uani 1 1 d . . . . .
H42A H 0.833722 0.843776 0.341461 0.033 Uiso 1 1 calc R U . . .
H42B H 0.795965 0.907692 0.286219 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3789(3) 0.60940(15) 0.57893(11) 0.0255(5) Uani 1 1 d . . . . .
H12 H 0.444900 0.583589 0.608670 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6309(3) 1.23064(15) 0.17652(11) 0.0278(5) Uani 1 1 d . . . . .
H23 H 0.633749 1.287520 0.159213 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3441(3) 0.74421(15) 0.02727(11) 0.0286(5) Uani 1 1 d . . . . .
H33A H 0.388635 0.758462 -0.015315 0.043 Uiso 1 1 calc R U . . .
H33B H 0.342506 0.678044 0.030761 0.043 Uiso 1 1 calc R U . . .
H33C H 0.232070 0.748041 0.021638 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6345(2) 0.82031(16) 0.10699(13) 0.0288(5) Uani 1 1 d . . . . .
H35A H 0.674888 0.832318 0.063011 0.043 Uiso 1 1 calc R U . . .
H35B H 0.702550 0.872062 0.150053 0.043 Uiso 1 1 calc R U . . .
H35C H 0.640204 0.756405 0.113381 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0256(3) 0.86344(15) -0.07451(12) 0.0291(5) Uani 1 1 d . . . . .
H14 H -0.027273 0.840586 -0.124881 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2414(3) 0.73138(15) 0.56611(12) 0.0282(5) Uani 1 1 d . . . . .
H11 H 0.216085 0.788601 0.586978 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3423(3) 0.69488(15) 0.61028(12) 0.0282(5) Uani 1 1 d . . . . .
H10 H 0.385293 0.727350 0.660662 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7710(3) 1.13807(15) 0.23993(11) 0.0270(5) Uani 1 1 d . . . . .
H21 H 0.868800 1.132557 0.265828 0.032 Uiso 1 1 calc R U . . .
C13 C -0.0525(3) 0.82731(15) -0.02118(12) 0.0275(5) Uani 1 1 d . . . . .
H13 H -0.158119 0.779471 -0.035581 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4206(3) 0.55196(15) 0.12095(12) 0.0318(5) Uani 1 1 d . . . . .
H39A H 0.504714 0.582510 0.095183 0.038 Uiso 1 1 calc R U . . .
H39B H 0.475649 0.526163 0.158216 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3832(3) 1.02833(15) 0.37488(12) 0.0314(5) Uani 1 1 d . . . . .
H37A H 0.325100 1.061021 0.406966 0.047 Uiso 1 1 calc R U . . .
H37B H 0.478573 1.020693 0.404753 0.047 Uiso 1 1 calc R U . . .
H37C H 0.419928 1.068067 0.340963 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7763(3) 1.22279(15) 0.21478(11) 0.0282(5) Uani 1 1 d . . . . .
H24 H 0.876982 1.274195 0.223508 0.034 Uiso 1 1 calc R U . . .
C32 C -0.0503(3) 0.67953(16) 0.17793(13) 0.0330(5) Uani 1 1 d . . . . .
H32A H -0.169760 0.661108 0.162082 0.050 Uiso 1 1 calc R U . . .
H32B H -0.008986 0.744892 0.211956 0.050 Uiso 1 1 calc R U . . .
H32C H 0.000226 0.680479 0.135042 0.050 Uiso 1 1 calc R U . . .
C31 C -0.0763(3) 0.49849(16) 0.16539(14) 0.0397(6) Uani 1 1 d . . . . .
H31A H -0.195830 0.481184 0.150468 0.060 Uiso 1 1 calc R U . . .
H31B H -0.027976 0.496579 0.121793 0.060 Uiso 1 1 calc R U . . .
H31C H -0.049312 0.451439 0.191229 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8337(3) 0.98272(17) 0.39619(15) 0.0456(7) Uani 1 1 d . . . . .
H41A H 0.951757 1.013360 0.400952 0.068 Uiso 1 1 calc R U . . .
H41B H 0.775570 1.029062 0.386440 0.068 Uiso 1 1 calc R U . . .
H41C H 0.813446 0.964944 0.441856 0.068 Uiso 1 1 calc R U . . .
C40 C 0.2891(4) 0.46326(19) 0.06406(17) 0.0642(9) Uani 1 1 d . . . . .
H40A H 0.342019 0.416891 0.042104 0.096 Uiso 1 1 calc R U . . .
H40B H 0.206602 0.430273 0.088779 0.096 Uiso 1 1 calc R U . . .
H40C H 0.235771 0.486823 0.025519 0.096 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn2 N2 109.73(6) . . ?
C42 Zn2 N3 122.32(7) . . ?
C42 Zn2 N2 127.69(7) . . ?
N1 Zn1 N4 109.37(6) . . ?
C39 Zn1 N4 128.16(8) . . ?
C39 Zn1 N1 122.29(8) . . ?
C19 P1 C25 99.44(8) . . ?
C17 P1 C25 107.81(8) . . ?
C17 P1 C19 104.99(8) . . ?
C7 P2 C26 106.64(8) . . ?
C7 P2 C1 105.31(8) . . ?
C1 P2 C26 99.76(8) . . ?
C25 N4 Zn1 123.85(12) . . ?
C25 N4 C34 120.42(14) . . ?
C34 N4 Zn1 114.47(11) . . ?
C26 N1 Zn1 108.88(11) . . ?
C26 N1 C30 124.70(15) . . ?
C30 N1 Zn1 125.29(12) . . ?
C25 N3 Zn2 107.92(12) . . ?
C25 N3 C36 124.66(15) . . ?
C36 N3 Zn2 126.29(12) . . ?
C26 N2 Zn2 123.23(11) . . ?
C26 N2 C27 121.17(14) . . ?
C27 N2 Zn2 114.25(11) . . ?
N4 C25 P1 126.58(13) . . ?
N3 C25 P1 115.93(13) . . ?
N3 C25 N4 117.41(15) . . ?
N1 C26 P2 115.96(13) . . ?
N1 C26 N2 117.34(16) . . ?
N2 C26 P2 126.67(13) . . ?
C8 C7 P2 115.30(14) . . ?
C9 C7 P2 127.13(15) . . ?
C9 C7 C8 117.50(18) . . ?
C20 C19 P1 123.06(14) . . ?
C20 C19 C22 117.92(17) . . ?
C22 C19 P1 118.75(15) . . ?
N2 C27 H27 108.3 . . ?
N2 C27 C29 111.43(15) . . ?
N2 C27 C28 109.39(15) . . ?
C29 C27 H27 108.3 . . ?
C29 C27 C28 111.10(16) . . ?
C28 C27 H27 108.3 . . ?
C2 C1 P2 122.29(14) . . ?
C2 C1 C6 118.06(18) . . ?
C6 C1 P2 119.27(15) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.93(18) . . ?
C21 C20 H20 119.5 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.44(18) . . ?
C19 C22 H22 119.7 . . ?
C23 C22 C19 120.57(19) . . ?
C23 C22 H22 119.7 . . ?
C16 C17 P1 125.55(14) . . ?
C18 C17 P1 116.05(14) . . ?
C18 C17 C16 118.24(18) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 C17 121.13(18) . . ?
C13 C18 H18 119.4 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.75(18) . . ?
C3 C2 H2 119.6 . . ?
C7 C8 H8 119.5 . . ?
C11 C8 C7 120.92(19) . . ?
C11 C8 H8 119.5 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.51(19) . . ?
C14 C15 H15 119.7 . . ?
C7 C9 H9 119.5 . . ?
C12 C9 C7 121.08(18) . . ?
C12 C9 H9 119.5 . . ?
N3 C36 H36 109.1 . . ?
N3 C36 C38 107.93(14) . . ?
N3 C36 C37 111.73(16) . . ?
C38 C36 H36 109.1 . . ?
C37 C36 H36 109.1 . . ?
C37 C36 C38 109.86(16) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
N4 C34 H34 108.1 . . ?
N4 C34 C33 111.78(15) . . ?
N4 C34 C35 109.79(15) . . ?
C33 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C35 C34 C33 110.94(17) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.96(19) . . ?
C4 C5 H5 119.5 . . ?
N1 C30 H30 108.8 . . ?
N1 C30 C32 108.96(15) . . ?
N1 C30 C31 110.93(17) . . ?
C32 C30 H30 108.8 . . ?
C31 C30 H30 108.8 . . ?
C31 C30 C32 110.55(17) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.10(19) . . ?
C5 C4 H4 120.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Zn2 C42 H42A 108.1 . . ?
Zn2 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C41 C42 Zn2 116.57(16) . . ?
C41 C42 H42A 108.1 . . ?
C41 C42 H42B 108.1 . . ?
C9 C12 H12 119.8 . . ?
C9 C12 C10 120.41(19) . . ?
C10 C12 H12 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.45(18) . . ?
C24 C23 H23 119.8 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.55(19) . . ?
C13 C14 H14 120.2 . . ?
C8 C11 H11 119.7 . . ?
C10 C11 C8 120.64(19) . . ?
C10 C11 H11 119.7 . . ?
C12 C10 H10 120.3 . . ?
C11 C10 C12 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C20 C21 H21 119.6 . . ?
C24 C21 C20 120.8(2) . . ?
C24 C21 H21 119.6 . . ?
C18 C13 H13 119.9 . . ?
C14 C13 C18 120.11(19) . . ?
C14 C13 H13 119.9 . . ?
Zn1 C39 H39A 108.0 . . ?
Zn1 C39 H39B 108.0 . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 Zn1 117.12(16) . . ?
C40 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C24 H24 120.3 . . ?
C21 C24 C23 119.37(19) . . ?
C21 C24 H24 120.3 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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
Zn2 N3 2.0097(14) . ?
Zn2 N2 2.0139(14) . ?
Zn2 C42 1.9880(19) . ?
Zn1 N4 2.0198(14) . ?
Zn1 N1 2.0083(15) . ?
Zn1 C39 1.989(2) . ?
P1 C25 1.8908(18) . ?
P1 C19 1.8334(19) . ?
P1 C17 1.8300(19) . ?
P2 C26 1.8930(18) . ?
P2 C7 1.8250(19) . ?
P2 C1 1.8315(19) . ?
N4 C25 1.347(2) . ?
N4 C34 1.480(2) . ?
N1 C26 1.321(2) . ?
N1 C30 1.473(2) . ?
N3 C25 1.321(2) . ?
N3 C36 1.475(2) . ?
N2 C26 1.349(2) . ?
N2 C27 1.487(2) . ?
C7 C8 1.403(3) . ?
C7 C9 1.401(3) . ?
C19 C20 1.391(3) . ?
C19 C22 1.403(3) . ?
C27 H27 0.9800 . ?
C27 C29 1.519(3) . ?
C27 C28 1.523(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.398(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(3) . ?
C16 C15 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(3) . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C18 C13 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C8 H8 0.9300 . ?
C8 C11 1.380(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(3) . ?
C9 H9 0.9300 . ?
C9 C12 1.380(3) . ?
C36 H36 0.9800 . ?
C36 C38 1.526(3) . ?
C36 C37 1.526(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C34 H34 0.9800 . ?
C34 C33 1.524(3) . ?
C34 C35 1.523(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.388(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(3) . ?
C30 H30 0.9800 . ?
C30 C32 1.524(3) . ?
C30 C31 1.521(3) . ?
C4 H4 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.528(3) . ?
C12 H12 0.9300 . ?
C12 C10 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.379(3) . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C21 C24 1.378(3) . ?
C13 H13 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.526(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C24 H24 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
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
Zn2 N3 C25 P1 -151.03(8) . . . . ?
Zn2 N3 C25 N4 26.04(19) . . . . ?
Zn2 N3 C36 C38 -49.58(19) . . . . ?
Zn2 N3 C36 C37 71.32(18) . . . . ?
Zn2 N2 C26 P2 -142.47(11) . . . . ?
Zn2 N2 C26 N1 39.8(2) . . . . ?
Zn2 N2 C27 C29 48.79(18) . . . . ?
Zn2 N2 C27 C28 -74.45(17) . . . . ?
Zn1 N4 C25 P1 -143.66(10) . . . . ?
Zn1 N4 C25 N3 39.6(2) . . . . ?
Zn1 N4 C34 C33 49.70(17) . . . . ?
Zn1 N4 C34 C35 -73.86(17) . . . . ?
Zn1 N1 C26 P2 -152.41(8) . . . . ?
Zn1 N1 C26 N2 25.60(19) . . . . ?
Zn1 N1 C30 C32 -53.7(2) . . . . ?
Zn1 N1 C30 C31 68.26(19) . . . . ?
P1 C19 C20 C21 -173.98(15) . . . . ?
P1 C19 C22 C23 174.63(15) . . . . ?
P1 C17 C18 C13 177.68(15) . . . . ?
P2 C7 C8 C11 -179.58(15) . . . . ?
P2 C7 C9 C12 -178.94(14) . . . . ?
P2 C1 C2 C3 -173.62(15) . . . . ?
P2 C1 C6 C5 175.46(15) . . . . ?
C25 P1 C19 C20 -13.06(18) . . . . ?
C25 P1 C19 C22 173.10(15) . . . . ?
C25 P1 C17 C16 -107.49(16) . . . . ?
C25 P1 C17 C18 77.25(15) . . . . ?
C25 N4 C34 C33 -117.95(19) . . . . ?
C25 N4 C34 C35 118.49(18) . . . . ?
C25 N3 C36 C38 144.01(17) . . . . ?
C25 N3 C36 C37 -95.1(2) . . . . ?
C26 P2 C7 C8 79.80(15) . . . . ?
C26 P2 C7 C9 -103.37(17) . . . . ?
C26 P2 C1 C2 -19.25(17) . . . . ?
C26 P2 C1 C6 167.92(15) . . . . ?
C26 N1 C30 C32 139.85(18) . . . . ?
C26 N1 C30 C31 -98.2(2) . . . . ?
C26 N2 C27 C29 -118.38(18) . . . . ?
C26 N2 C27 C28 118.39(18) . . . . ?
C7 P2 C26 N1 -150.52(14) . . . . ?
C7 P2 C26 N2 31.69(18) . . . . ?
C7 P2 C1 C2 -129.64(16) . . . . ?
C7 P2 C1 C6 57.53(16) . . . . ?
C7 C8 C11 C10 -2.1(3) . . . . ?
C7 C9 C12 C10 -0.1(3) . . . . ?
C19 P1 C25 N4 -82.98(17) . . . . ?
C19 P1 C25 N3 93.78(14) . . . . ?
C19 P1 C17 C16 -2.16(18) . . . . ?
C19 P1 C17 C18 -177.43(14) . . . . ?
C19 C20 C21 C24 -0.2(3) . . . . ?
C19 C22 C23 C24 -0.6(3) . . . . ?
C27 N2 C26 P2 23.5(2) . . . . ?
C27 N2 C26 N1 -154.25(16) . . . . ?
C1 P2 C26 N1 100.15(14) . . . . ?
C1 P2 C26 N2 -77.65(17) . . . . ?
C1 P2 C7 C8 -174.81(14) . . . . ?
C1 P2 C7 C9 2.02(18) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C6 C5 C4 -2.6(3) . . . . ?
C20 C19 C22 C23 0.5(3) . . . . ?
C20 C21 C24 C23 0.1(3) . . . . ?
C16 C17 C18 C13 2.0(3) . . . . ?
C16 C15 C14 C13 0.5(3) . . . . ?
C22 C19 C20 C21 -0.1(3) . . . . ?
C22 C23 C24 C21 0.3(3) . . . . ?
C17 P1 C25 N4 26.21(18) . . . . ?
C17 P1 C25 N3 -157.03(13) . . . . ?
C17 P1 C19 C20 -124.50(17) . . . . ?
C17 P1 C19 C22 61.66(16) . . . . ?
C17 C16 C15 C14 -0.3(3) . . . . ?
C17 C18 C13 C14 -1.9(3) . . . . ?
C2 C1 C6 C5 2.3(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C8 C7 C9 C12 -2.2(3) . . . . ?
C8 C11 C10 C12 -0.3(3) . . . . ?
C15 C16 C17 P1 -176.10(14) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C15 C14 C13 C18 0.6(3) . . . . ?
C9 C7 C8 C11 3.3(3) . . . . ?
C9 C12 C10 C11 1.4(3) . . . . ?
C36 N3 C25 P1 17.5(2) . . . . ?
C36 N3 C25 N4 -165.44(15) . . . . ?
C34 N4 C25 P1 22.8(2) . . . . ?
C34 N4 C25 N3 -153.94(16) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C30 N1 C26 P2 16.0(2) . . . . ?
C30 N1 C26 N2 -166.03(16) . . . . ?
