#------------------------------------------------------------------------------
#$Date: 2022-04-23 01:51:43 +0300 (Sat, 23 Apr 2022) $
#$Revision: 274648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710115.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_7710115
loop_
_publ_author_name
'Fukuda, Kazuishi'
'Harada, Takuma'
'Iwasawa, Nobuharu'
'Takaya, Jun'
_publ_section_title
;
 Facile Synthesis and Utilization of Bis(o-phosphinophenyl)zinc as
 Isolable PZnP-pincer Ligands Enabled by Boron-Zinc Double
 Transmetallation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01222G
_journal_year                    2022
_chemical_formula_sum            'C43 H38 O4 P2 Ru Zn'
_chemical_formula_weight         847.11
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-07 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.156(3)
_cell_angle_beta                 91.955(3)
_cell_angle_gamma                108.525(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8387(2)
_cell_length_b                   13.5839(4)
_cell_length_c                   15.1541(6)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.7260
_cell_measurement_theta_min      4.1240
_cell_volume                     1881.45(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.855
_diffrn_reflns_theta_min         3.500
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81918
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+0.8556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6318
_reflns_number_total             7214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01222g2.cif
_cod_data_source_block           4a
_cod_original_cell_volume        1881.45(10)
_cod_database_code               7710115
_shelx_shelxl_version_number     2014/7
_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   0.713
_shelx_estimated_absorpt_t_max   0.904
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
Ru1 Ru 0.29151(2) 0.28622(2) 0.32886(2) 0.01970(7) Uani 1 1 d . . . . .
Zn1 Zn 0.31041(5) 0.15365(3) 0.17499(3) 0.02836(11) Uani 1 1 d . . . . .
P1 P 0.34720(7) 0.15951(5) 0.39703(5) 0.01898(14) Uani 1 1 d . . . . .
P2 P 0.24063(8) 0.38175(5) 0.22352(5) 0.02231(15) Uani 1 1 d . . . . .
C1 C 0.1033(3) 0.1852(2) 0.2905(2) 0.0272(6) Uani 1 1 d . . . . .
O1 O -0.0074(2) 0.12319(17) 0.26445(17) 0.0359(5) Uani 1 1 d . . . . .
C2 C 0.2859(3) 0.3794(2) 0.4414(2) 0.0283(6) Uani 1 1 d . . . . .
O2 O 0.2868(3) 0.43182(19) 0.50847(16) 0.0425(6) Uani 1 1 d . . . . .
C3 C 0.4904(3) 0.3348(2) 0.3038(2) 0.0275(6) Uani 1 1 d . . . . .
O3 O 0.6080(2) 0.36471(19) 0.29079(18) 0.0376(5) Uani 1 1 d . . . . .
C4 C 0.3180(3) 0.0318(2) 0.32107(19) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.3180(3) -0.0559(2) 0.3587(2) 0.0248(6) Uani 1 1 d . . . . .
H1 H 0.3199 -0.0511 0.4220 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3153(3) -0.1494(2) 0.3029(2) 0.0292(6) Uani 1 1 d . . . . .
H2 H 0.3155 -0.2088 0.3278 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3124(4) -0.1553(2) 0.2104(2) 0.0340(7) Uani 1 1 d . . . . .
H3 H 0.3120 -0.2186 0.1718 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3100(4) -0.0686(2) 0.1743(2) 0.0328(7) Uani 1 1 d . . . . .
H4 H 0.3062 -0.0749 0.1107 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3131(3) 0.0283(2) 0.2279(2) 0.0251(6) Uani 1 1 d . . . . .
C10 C 0.1708(3) 0.2983(2) 0.1115(2) 0.0288(6) Uani 1 1 d . . . . .
C11 C 0.0832(4) 0.3283(3) 0.0533(2) 0.0366(7) Uani 1 1 d . . . . .
H5 H 0.0622 0.3920 0.0716 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0277(4) 0.2651(3) -0.0303(2) 0.0438(8) Uani 1 1 d . . . . .
H6 H -0.0324 0.2849 -0.0692 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0599(4) 0.1729(3) -0.0572(2) 0.0414(8) Uani 1 1 d . . . . .
H7 H 0.0218 0.1291 -0.1144 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1484(4) 0.1449(3) 0.0002(2) 0.0370(7) Uani 1 1 d . . . . .
H8 H 0.1712 0.0823 -0.0198 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2055(3) 0.2052(2) 0.0865(2) 0.0294(6) Uani 1 1 d . . . . .
C16 C 0.5379(3) 0.2013(2) 0.43865(18) 0.0202(5) Uani 1 1 d . . . . .
C17 C 0.5955(3) 0.2955(2) 0.5025(2) 0.0246(6) Uani 1 1 d . . . . .
H9 H 0.5342 0.3335 0.5256 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7409(3) 0.3341(2) 0.5323(2) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.7785 0.3975 0.5763 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8311(3) 0.2796(2) 0.4977(2) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.9310 0.3060 0.5175 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7754(3) 0.1866(2) 0.4343(2) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.8375 0.1496 0.4104 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6301(3) 0.1473(2) 0.4055(2) 0.0242(6) Uani 1 1 d . . . . .
H13 H 0.5927 0.0828 0.3627 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2583(3) 0.1318(2) 0.49867(19) 0.0220(5) Uani 1 1 d . . . . .
C23 C 0.1251(3) 0.1470(2) 0.5093(2) 0.0257(6) Uani 1 1 d . . . . .
H14 H 0.0820 0.1703 0.4636 0.031 Uiso 1 1 calc R U . . .
C24 C 0.0554(3) 0.1285(2) 0.5854(2) 0.0310(6) Uani 1 1 d . . . . .
H15 H -0.0347 0.1394 0.5917 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1164(4) 0.0939(2) 0.6530(2) 0.0315(7) Uani 1 1 d . . . . .
H16 H 0.0681 0.0805 0.7050 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2490(4) 0.0794(2) 0.6434(2) 0.0310(6) Uani 1 1 d . . . . .
H17 H 0.2919 0.0563 0.6893 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3192(3) 0.0984(2) 0.5671(2) 0.0264(6) Uani 1 1 d . . . . .
H18 H 0.4101 0.0885 0.5616 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3956(3) 0.4922(2) 0.2060(2) 0.0249(6) Uani 1 1 d . . . . .
C29 C 0.4817(4) 0.5591(2) 0.2823(2) 0.0301(6) Uani 1 1 d . . . . .
H19 H 0.4614 0.5440 0.3402 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5965(4) 0.6472(2) 0.2745(2) 0.0325(7) Uani 1 1 d . . . . .
H20 H 0.6540 0.6924 0.3268 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6270(4) 0.6689(3) 0.1901(3) 0.0396(8) Uani 1 1 d . . . . .
H21 H 0.7072 0.7281 0.1843 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5416(5) 0.6054(3) 0.1147(3) 0.0456(9) Uani 1 1 d . . . . .
H22 H 0.5611 0.6219 0.0571 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4258(4) 0.5162(3) 0.1223(2) 0.0376(7) Uani 1 1 d . . . . .
H23 H 0.3678 0.4719 0.0698 0.045 Uiso 1 1 calc R U . . .
C34 C 0.1123(3) 0.4519(2) 0.2550(2) 0.0247(6) Uani 1 1 d . . . . .
C35 C 0.0131(3) 0.4166(2) 0.3157(2) 0.0265(6) Uani 1 1 d . . . . .
H24 H 0.0102 0.3551 0.3383 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0815(3) 0.4705(2) 0.3435(2) 0.0309(6) Uani 1 1 d . . . . .
H25 H -0.1475 0.4465 0.3856 0.037 Uiso 1 1 calc R U . . .
C37 C -0.0794(3) 0.5595(2) 0.3096(2) 0.0330(7) Uani 1 1 d . . . . .
H26 H -0.1451 0.5957 0.3278 0.040 Uiso 1 1 calc R U . . .
C38 C 0.0179(4) 0.5952(2) 0.2495(2) 0.0338(7) Uani 1 1 d . . . . .
H27 H 0.0193 0.6562 0.2266 0.041 Uiso 1 1 calc R U . . .
C39 C 0.1144(3) 0.5423(2) 0.2220(2) 0.0305(6) Uani 1 1 d . . . . .
H28 H 0.1815 0.5677 0.1809 0.037 Uiso 1 1 calc R U . . .
O4 O 0.5330(3) 0.1884(2) 0.12148(17) 0.0395(5) Uani 1 1 d . . . . .
C40 C 0.5739(5) 0.2420(3) 0.0479(3) 0.0494(9) Uani 1 1 d . . . . .
H29 H 0.4868 0.2484 0.0181 0.059 Uiso 1 1 calc R U . . .
H30 H 0.6127 0.1982 0.0031 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6847(5) 0.3509(4) 0.0753(4) 0.0638(12) Uani 1 1 d . . . . .
H31 H 0.6486 0.3943 0.1211 0.096 Uiso 1 1 calc R U . . .
H32 H 0.7030 0.3841 0.0226 0.096 Uiso 1 1 calc R U . . .
H33 H 0.7743 0.3449 0.1002 0.096 Uiso 1 1 calc R U . . .
C42 C 0.6466(4) 0.1623(3) 0.1649(2) 0.0408(8) Uani 1 1 d . . . . .
H34 H 0.6126 0.1355 0.2197 0.049 Uiso 1 1 calc R U . . .
H35 H 0.7305 0.2276 0.1842 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6938(5) 0.0809(4) 0.1056(3) 0.0615(12) Uani 1 1 d . . . . .
H36 H 0.6090 0.0232 0.0745 0.092 Uiso 1 1 calc R U . . .
H37 H 0.7504 0.0525 0.1424 0.092 Uiso 1 1 calc R U . . .
H38 H 0.7530 0.1137 0.0611 0.092 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C3 146.17(13) . . ?
C1 Ru1 C2 109.61(13) . . ?
C3 Ru1 C2 104.20(13) . . ?
C1 Ru1 P1 88.44(8) . . ?
C3 Ru1 P1 87.45(8) . . ?
C2 Ru1 P1 95.52(8) . . ?
C1 Ru1 P2 86.76(8) . . ?
C3 Ru1 P2 88.07(9) . . ?
C2 Ru1 P2 100.47(8) . . ?
P1 Ru1 P2 164.01(3) . . ?
C1 Ru1 Zn1 72.11(9) . . ?
C3 Ru1 Zn1 74.06(9) . . ?
C2 Ru1 Zn1 177.20(8) . . ?
P1 Ru1 Zn1 82.257(19) . . ?
P2 Ru1 Zn1 81.750(19) . . ?
C15 Zn1 C9 145.32(13) . . ?
C15 Zn1 O4 101.10(11) . . ?
C9 Zn1 O4 97.25(10) . . ?
C15 Zn1 Ru1 98.69(9) . . ?
C9 Zn1 Ru1 99.11(8) . . ?
O4 Zn1 Ru1 116.36(7) . . ?
C16 P1 C22 101.92(13) . . ?
C16 P1 C4 103.35(12) . . ?
C22 P1 C4 107.44(12) . . ?
C16 P1 Ru1 112.38(8) . . ?
C22 P1 Ru1 115.92(8) . . ?
C4 P1 Ru1 114.41(9) . . ?
C28 P2 C34 100.24(12) . . ?
C28 P2 C10 106.25(14) . . ?
C34 P2 C10 106.33(14) . . ?
C28 P2 Ru1 114.28(9) . . ?
C34 P2 Ru1 115.65(10) . . ?
C10 P2 Ru1 112.88(10) . . ?
O1 C1 Ru1 177.3(3) . . ?
O2 C2 Ru1 176.9(3) . . ?
O3 C3 Ru1 178.6(3) . . ?
C9 C4 C5 122.3(2) . . ?
C9 C4 P1 118.6(2) . . ?
C5 C4 P1 118.7(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H1 120.1 . . ?
C4 C5 H1 120.1 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H2 120.3 . . ?
C7 C6 H2 120.3 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H3 120.0 . . ?
C6 C7 H3 120.0 . . ?
C7 C8 C9 122.8(3) . . ?
C7 C8 H4 118.6 . . ?
C9 C8 H4 118.6 . . ?
C4 C9 C8 115.6(3) . . ?
C4 C9 Zn1 121.9(2) . . ?
C8 C9 Zn1 122.6(2) . . ?
C15 C10 C11 121.5(3) . . ?
C15 C10 P2 118.8(2) . . ?
C11 C10 P2 119.6(2) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H5 119.9 . . ?
C10 C11 H5 119.9 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H6 120.1 . . ?
C13 C12 H6 120.1 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H7 120.2 . . ?
C14 C13 H7 120.2 . . ?
C13 C14 C15 122.9(3) . . ?
C13 C14 H8 118.5 . . ?
C15 C14 H8 118.5 . . ?
C10 C15 C14 116.0(3) . . ?
C10 C15 Zn1 121.3(2) . . ?
C14 C15 Zn1 122.3(2) . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 P1 122.9(2) . . ?
C17 C16 P1 118.5(2) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H9 119.6 . . ?
C16 C17 H9 119.6 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H10 120.1 . . ?
C19 C18 H10 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H11 120.1 . . ?
C18 C19 H11 120.1 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H12 119.8 . . ?
C19 C20 H12 119.8 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H13 119.7 . . ?
C16 C21 H13 119.7 . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 P1 122.7(2) . . ?
C23 C22 P1 119.1(2) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H14 119.5 . . ?
C22 C23 H14 119.5 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H15 119.8 . . ?
C25 C24 H15 119.8 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H16 120.4 . . ?
C24 C25 H16 120.4 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H17 119.8 . . ?
C27 C26 H17 119.8 . . ?
C26 C27 C22 120.9(3) . . ?
C26 C27 H18 119.6 . . ?
C22 C27 H18 119.6 . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 P2 123.5(2) . . ?
C29 C28 P2 117.7(2) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H19 119.5 . . ?
C28 C29 H19 119.5 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H20 120.2 . . ?
C29 C30 H20 120.2 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H21 119.9 . . ?
C30 C31 H21 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H22 119.9 . . ?
C33 C32 H22 119.9 . . ?
C28 C33 C32 120.2(3) . . ?
C28 C33 H23 119.9 . . ?
C32 C33 H23 119.9 . . ?
C35 C34 C39 118.9(3) . . ?
C35 C34 P2 119.4(2) . . ?
C39 C34 P2 121.7(2) . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H24 119.7 . . ?
C34 C35 H24 119.7 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H25 120.0 . . ?
C35 C36 H25 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H26 120.0 . . ?
C36 C37 H26 120.0 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H27 119.8 . . ?
C39 C38 H27 119.8 . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 H28 120.0 . . ?
C34 C39 H28 120.0 . . ?
C40 O4 C42 115.0(3) . . ?
C40 O4 Zn1 124.2(2) . . ?
C42 O4 Zn1 120.8(2) . . ?
O4 C40 C41 114.0(4) . . ?
O4 C40 H29 108.8 . . ?
C41 C40 H29 108.8 . . ?
O4 C40 H30 108.8 . . ?
C41 C40 H30 108.8 . . ?
H29 C40 H30 107.6 . . ?
C40 C41 H31 109.5 . . ?
C40 C41 H32 109.5 . . ?
H31 C41 H32 109.5 . . ?
C40 C41 H33 109.5 . . ?
H31 C41 H33 109.5 . . ?
H32 C41 H33 109.5 . . ?
O4 C42 C43 113.3(3) . . ?
O4 C42 H34 108.9 . . ?
C43 C42 H34 108.9 . . ?
O4 C42 H35 108.9 . . ?
C43 C42 H35 108.9 . . ?
H34 C42 H35 107.7 . . ?
C42 C43 H36 109.5 . . ?
C42 C43 H37 109.5 . . ?
H36 C43 H37 109.5 . . ?
C42 C43 H38 109.5 . . ?
H36 C43 H38 109.5 . . ?
H37 C43 H38 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
Ru1 C1 1.919(3) . ?
Ru1 C3 1.930(3) . ?
Ru1 C2 1.950(3) . ?
Ru1 P1 2.3490(6) . ?
Ru1 P2 2.3604(7) . ?
Ru1 Zn1 2.7342(5) . ?
Zn1 C15 2.013(3) . ?
Zn1 C9 2.013(3) . ?
Zn1 O4 2.297(2) . ?
P1 C16 1.832(3) . ?
P1 C22 1.835(3) . ?
P1 C4 1.837(3) . ?
P2 C28 1.833(3) . ?
P2 C34 1.837(3) . ?
P2 C10 1.840(3) . ?
C1 O1 1.150(4) . ?
C2 O2 1.132(4) . ?
C3 O3 1.136(4) . ?
C4 C9 1.404(4) . ?
C4 C5 1.408(4) . ?
C5 C6 1.387(4) . ?
C5 H1 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H2 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H3 0.9500 . ?
C8 C9 1.410(4) . ?
C8 H4 0.9500 . ?
C10 C15 1.405(4) . ?
C10 C11 1.409(4) . ?
C11 C12 1.383(5) . ?
C11 H5 0.9500 . ?
C12 C13 1.384(5) . ?
C12 H6 0.9500 . ?
C13 C14 1.391(5) . ?
C13 H7 0.9500 . ?
C14 C15 1.405(4) . ?
C14 H8 0.9500 . ?
C16 C21 1.392(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.386(4) . ?
C17 H9 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H10 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H11 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H12 0.9500 . ?
C21 H13 0.9500 . ?
C22 C27 1.392(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.382(4) . ?
C23 H14 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H15 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H16 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H17 0.9500 . ?
C27 H18 0.9500 . ?
C28 C33 1.384(5) . ?
C28 C29 1.397(4) . ?
C29 C30 1.386(4) . ?
C29 H19 0.9500 . ?
C30 C31 1.384(5) . ?
C30 H20 0.9500 . ?
C31 C32 1.372(6) . ?
C31 H21 0.9500 . ?
C32 C33 1.400(5) . ?
C32 H22 0.9500 . ?
C33 H23 0.9500 . ?
C34 C35 1.396(4) . ?
C34 C39 1.400(4) . ?
C35 C36 1.389(4) . ?
C35 H24 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H25 0.9500 . ?
C37 C38 1.380(5) . ?
C37 H26 0.9500 . ?
C38 C39 1.394(4) . ?
C38 H27 0.9500 . ?
C39 H28 0.9500 . ?
O4 C40 1.438(4) . ?
O4 C42 1.447(4) . ?
C40 C41 1.508(7) . ?
C40 H29 0.9900 . ?
C40 H30 0.9900 . ?
C41 H31 0.9800 . ?
C41 H32 0.9800 . ?
C41 H33 0.9800 . ?
C42 C43 1.501(5) . ?
C42 H34 0.9900 . ?
C42 H35 0.9900 . ?
C43 H36 0.9800 . ?
C43 H37 0.9800 . ?
C43 H38 0.9800 . ?
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
C16 P1 C4 C9 -101.8(2) . . . . ?
C22 P1 C4 C9 151.0(2) . . . . ?
Ru1 P1 C4 C9 20.8(2) . . . . ?
C16 P1 C4 C5 71.0(2) . . . . ?
C22 P1 C4 C5 -36.3(3) . . . . ?
Ru1 P1 C4 C5 -166.53(19) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
P1 C4 C5 C6 -171.5(2) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C5 C4 C9 C8 -0.7(4) . . . . ?
P1 C4 C9 C8 171.7(2) . . . . ?
C5 C4 C9 Zn1 179.2(2) . . . . ?
P1 C4 C9 Zn1 -8.4(3) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
C7 C8 C9 Zn1 179.8(3) . . . . ?
C28 P2 C10 C15 101.0(3) . . . . ?
C34 P2 C10 C15 -152.8(2) . . . . ?
Ru1 P2 C10 C15 -25.0(3) . . . . ?
C28 P2 C10 C11 -79.5(3) . . . . ?
C34 P2 C10 C11 26.7(3) . . . . ?
Ru1 P2 C10 C11 154.5(2) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
P2 C10 C11 C12 -178.7(3) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C11 C10 C15 C14 0.4(5) . . . . ?
P2 C10 C15 C14 179.8(3) . . . . ?
C11 C10 C15 Zn1 -172.5(3) . . . . ?
P2 C10 C15 Zn1 6.9(4) . . . . ?
C13 C14 C15 C10 -1.4(5) . . . . ?
C13 C14 C15 Zn1 171.4(3) . . . . ?
C22 P1 C16 C21 118.4(2) . . . . ?
C4 P1 C16 C21 7.0(3) . . . . ?
Ru1 P1 C16 C21 -116.9(2) . . . . ?
C22 P1 C16 C17 -65.8(2) . . . . ?
C4 P1 C16 C17 -177.2(2) . . . . ?
Ru1 P1 C16 C17 58.9(2) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
P1 C16 C17 C18 -176.2(2) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C16 1.0(5) . . . . ?
C17 C16 C21 C20 -0.8(4) . . . . ?
P1 C16 C21 C20 175.1(2) . . . . ?
C16 P1 C22 C27 -29.0(3) . . . . ?
C4 P1 C22 C27 79.2(3) . . . . ?
Ru1 P1 C22 C27 -151.4(2) . . . . ?
C16 P1 C22 C23 149.5(2) . . . . ?
C4 P1 C22 C23 -102.2(2) . . . . ?
Ru1 P1 C22 C23 27.1(2) . . . . ?
C27 C22 C23 C24 -0.5(4) . . . . ?
P1 C22 C23 C24 -179.1(2) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C22 -0.3(5) . . . . ?
C23 C22 C27 C26 0.8(4) . . . . ?
P1 C22 C27 C26 179.3(2) . . . . ?
C34 P2 C28 C33 -97.0(3) . . . . ?
C10 P2 C28 C33 13.5(3) . . . . ?
Ru1 P2 C28 C33 138.6(2) . . . . ?
C34 P2 C28 C29 78.9(2) . . . . ?
C10 P2 C28 C29 -170.6(2) . . . . ?
Ru1 P2 C28 C29 -45.5(2) . . . . ?
C33 C28 C29 C30 -0.7(4) . . . . ?
P2 C28 C29 C30 -176.9(2) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C30 C31 C32 C33 -2.0(6) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
P2 C28 C33 C32 176.4(3) . . . . ?
C31 C32 C33 C28 0.8(5) . . . . ?
C28 P2 C34 C35 -147.6(2) . . . . ?
C10 P2 C34 C35 101.9(3) . . . . ?
Ru1 P2 C34 C35 -24.2(3) . . . . ?
C28 P2 C34 C39 30.2(3) . . . . ?
C10 P2 C34 C39 -80.3(3) . . . . ?
Ru1 P2 C34 C39 153.5(2) . . . . ?
C39 C34 C35 C36 -0.4(5) . . . . ?
P2 C34 C35 C36 177.5(2) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C38 C39 C34 0.4(5) . . . . ?
C35 C34 C39 C38 -0.4(5) . . . . ?
P2 C34 C39 C38 -178.2(3) . . . . ?
C42 O4 C40 C41 -65.4(4) . . . . ?
Zn1 O4 C40 C41 111.0(3) . . . . ?
C40 O4 C42 C43 -66.8(5) . . . . ?
Zn1 O4 C42 C43 116.7(3) . . . . ?
