#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:38:50 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704849.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_7704849
loop_
_publ_author_name
'Cherepakhin, Valeriy'
'Hellman, Ashley'
'Lan, Zhenzhuo'
'Mallikarjun Sharada, Shaama'
'Williams, Travis J.'
_publ_section_title
;
 Heterobimetallic complexes of IrM (M = FeII, CoII,
 and NiII) core and bridging 2-(diphenylphosphino)pyridine:
 electronic structure and electrochemical behavior.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10509
_journal_page_last               10515
_journal_paper_doi               10.1039/d0dt01801e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C35 H28 Cl3 Ir N2 Ni O P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C37 H32 Cl7 Ir N2 Ni O P2'
_chemical_formula_weight         1081.64
_chemical_name_common            IrNi
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-06-30 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.673(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.717(4)
_cell_length_b                   16.846(6)
_cell_length_c                   24.683(9)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.2947
_cell_measurement_theta_min      2.4124
_cell_volume                     3983(3)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95672
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.10
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.105
_refine_diff_density_max         2.366
_refine_diff_density_min         -1.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         11264
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0388
_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)+36.4461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                9735
_reflns_number_total             11264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01801e2.cif
_cod_data_source_block           Val
_cod_depositor_comments
;Adding full bibliography for 7704847--7704849.cif.

 Adding full bibliography for 7704847--7704849.cif.
;
_cod_original_cell_volume        3983.(2)
_cod_database_code               7704849
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5257(6) 0.4939(3) 0.2515(2) 0.0219(11) Uani d . . . 1.0 . .
H H1 0.464313 0.531972 0.23192 0.026 Uiso calc U . R 1.0 . .
C C2 0.4998(6) 0.4137(3) 0.2400(2) 0.0228(11) Uani d . . . 1.0 . .
H H2 0.421019 0.397885 0.214122 0.027 Uiso calc U . R 1.0 . .
C C3 0.5900(6) 0.3578(3) 0.2668(2) 0.0225(10) Uani d . . . 1.0 . .
H H3 0.577154 0.302946 0.258512 0.027 Uiso calc U . R 1.0 . .
C C4 0.7004(6) 0.3836(3) 0.3062(2) 0.0197(10) Uani d . . . 1.0 . .
H H4 0.763627 0.34624 0.325514 0.024 Uiso calc U . R 1.0 . .
C C5 0.7177(5) 0.4649(3) 0.3172(2) 0.0146(9) Uani d . . . 1.0 . .
C C6 1.0113(5) 0.4518(3) 0.3712(2) 0.0158(9) Uani d . . . 1.0 . .
C C7 1.1209(5) 0.5000(3) 0.3613(2) 0.0187(10) Uani d . . . 1.0 . .
H H7 1.107412 0.555751 0.357939 0.022 Uiso calc U . R 1.0 . .
C C8 1.2496(6) 0.4676(3) 0.3564(2) 0.0229(11) Uani d . . . 1.0 . .
H H8 1.324015 0.500926 0.349932 0.028 Uiso calc U . R 1.0 . .
C C9 1.2687(6) 0.3852(3) 0.3610(2) 0.0230(11) Uani d . . . 1.0 . .
H H9 1.356445 0.362594 0.357654 0.028 Uiso calc U . R 1.0 . .
C C10 1.1606(6) 0.3370(3) 0.3704(2) 0.0216(11) Uani d . . . 1.0 . .
H H10 1.173608 0.281137 0.372795 0.026 Uiso calc U . R 1.0 . .
C C11 1.0332(5) 0.3695(3) 0.3764(2) 0.0193(10) Uani d . . . 1.0 . .
H H11 0.960177 0.335951 0.384067 0.023 Uiso calc U . R 1.0 . .
C C12 0.7780(5) 0.4485(3) 0.4314(2) 0.0146(9) Uani d . . . 1.0 . .
C C13 0.8665(6) 0.4147(3) 0.4760(2) 0.0198(10) Uani d . . . 1.0 . .
H H13 0.964663 0.415054 0.476993 0.024 Uiso calc U . R 1.0 . .
C C14 0.8111(6) 0.3807(3) 0.5187(2) 0.0243(11) Uani d . . . 1.0 . .
H H14 0.871811 0.357089 0.548512 0.029 Uiso calc U . R 1.0 . .
C C15 0.6674(6) 0.3808(3) 0.5185(2) 0.0264(12) Uani d . . . 1.0 . .
H H15 0.630296 0.357873 0.548165 0.032 Uiso calc U . R 1.0 . .
C C16 0.5796(6) 0.4146(4) 0.4746(2) 0.0257(12) Uani d . . . 1.0 . .
H H16 0.481602 0.414585 0.473927 0.031 Uiso calc U . R 1.0 . .
C C17 0.6345(6) 0.4486(3) 0.4312(2) 0.0208(11) Uani d . . . 1.0 . .
H H17 0.573486 0.472084 0.401379 0.025 Uiso calc U . R 1.0 . .
C C18 0.5360(5) 0.8118(3) 0.2726(2) 0.0186(10) Uani d . . . 1.0 . .
H H18 0.465643 0.779881 0.251811 0.022 Uiso calc U . R 1.0 . .
C C19 0.5235(6) 0.8935(3) 0.2678(2) 0.0197(10) Uani d . . . 1.0 . .
H H19 0.446505 0.916561 0.24426 0.024 Uiso calc U . R 1.0 . .
C C20 0.6250(6) 0.9410(3) 0.2978(2) 0.0214(11) Uani d . . . 1.0 . .
H H20 0.620998 0.997164 0.29423 0.026 Uiso calc U . R 1.0 . .
C C21 0.7324(6) 0.9049(3) 0.3331(2) 0.0194(10) Uani d . . . 1.0 . .
H H21 0.802733 0.936215 0.354469 0.023 Uiso calc U . R 1.0 . .
C C22 0.7370(5) 0.8223(3) 0.3371(2) 0.0164(9) Uani d . . . 1.0 . .
C C23 0.7966(6) 0.8088(3) 0.4528(2) 0.0185(10) Uani d . . . 1.0 . .
C C24 0.6531(6) 0.8161(4) 0.4517(2) 0.0252(12) Uani d . . . 1.0 . .
H H24 0.589971 0.806669 0.418497 0.03 Uiso calc U . R 1.0 . .
C C25 0.6029(8) 0.8370(4) 0.4989(3) 0.0386(16) Uani d . . . 1.0 . .
H H25 0.505228 0.842027 0.498171 0.046 Uiso calc U . R 1.0 . .
C C26 0.6948(8) 0.8505(4) 0.5472(2) 0.0350(15) Uani d . . . 1.0 . .
H H26 0.659825 0.865587 0.579357 0.042 Uiso calc U . R 1.0 . .
C C27 0.8370(8) 0.8424(4) 0.5491(2) 0.0311(13) Uani d . . . 1.0 . .
H H27 0.899448 0.851679 0.582439 0.037 Uiso calc U . R 1.0 . .
C C28 0.8883(7) 0.8206(3) 0.5017(2) 0.0246(11) Uani d . . . 1.0 . .
H H28 0.985767 0.81378 0.502894 0.029 Uiso calc U . R 1.0 . .
C C29 1.0282(5) 0.8206(3) 0.3929(2) 0.0158(9) Uani d . . . 1.0 . .
C C30 1.1348(5) 0.7796(3) 0.3733(2) 0.0178(10) Uani d . . . 1.0 . .
H H30 1.118158 0.727328 0.359381 0.021 Uiso calc U . R 1.0 . .
C C31 1.2652(6) 0.8143(3) 0.3739(2) 0.0235(11) Uani d . . . 1.0 . .
H H31 1.336901 0.786069 0.360386 0.028 Uiso calc U . R 1.0 . .
C C32 1.2893(6) 0.8914(3) 0.3947(3) 0.0259(12) Uani d . . . 1.0 . .
H H32 1.378016 0.915387 0.395304 0.031 Uiso calc U . R 1.0 . .
C C33 1.1854(6) 0.9326(3) 0.4141(2) 0.0252(12) Uani d . . . 1.0 . .
H H33 1.202638 0.984907 0.42796 0.03 Uiso calc U . R 1.0 . .
C C34 1.0559(6) 0.8980(3) 0.4137(2) 0.0219(11) Uani d . . . 1.0 . .
H H34 0.984996 0.926668 0.427481 0.026 Uiso calc U . R 1.0 . .
C C35 0.7909(5) 0.6288(3) 0.4496(2) 0.0181(9) Uani d . . . 1.0 . .
Cl Cl1 0.89786(13) 0.64550(7) 0.29172(5) 0.0176(2) Uani d . . . 1.0 . .
Cl Cl2 0.45083(15) 0.64323(8) 0.34113(6) 0.0256(3) Uani d . . . 1.0 . .
Cl Cl3 0.57209(15) 0.66191(8) 0.20164(5) 0.0243(3) Uani d . . . 1.0 . .
Ir Ir1 0.85265(2) 0.63583(2) 0.38346(2) 0.01277(5) Uani d . . . 1.0 . .
N N1 0.6332(4) 0.5203(3) 0.28891(18) 0.0172(8) Uani d . . . 1.0 . .
N N2 0.6421(4) 0.7750(3) 0.30523(18) 0.0157(8) Uani d . . . 1.0 . .
Ni Ni1 0.64162(7) 0.64762(4) 0.29731(3) 0.01510(13) Uani d . . . 1.0 . .
O O1 0.7484(4) 0.6244(2) 0.48994(16) 0.0261(9) Uani d . . . 1.0 . .
P P1 0.84456(14) 0.49865(7) 0.37607(5) 0.0139(2) Uani d . . . 1.0 . .
P P2 0.85938(14) 0.77272(7) 0.39148(5) 0.0144(2) Uani d . . . 1.0 . .
C C36 0.8108(13) 0.6286(6) 0.1084(4) 0.051(3) Uani d . P D 0.734(13) A 1
H H36A 0.902273 0.633415 0.132838 0.061 Uiso calc U P R 0.734(13) A 1
H H36B 0.738904 0.619223 0.131797 0.061 Uiso calc U P R 0.734(13) A 1
Cl Cl4 0.7730(6) 0.7183(3) 0.0715(2) 0.0470(10) Uani d . P D 0.734(13) A 1
Cl Cl5 0.8149(8) 0.5473(2) 0.06421(18) 0.0582(13) Uani d . P D 0.734(13) A 1
C C36A 0.768(4) 0.6326(12) 0.1057(11) 0.051(3) Uani d . P D 0.266(13) A 2
H H36C 0.840455 0.617581 0.137362 0.061 Uiso calc U P R 0.266(13) A 2
H H36D 0.67933 0.639207 0.11975 0.061 Uiso calc U P R 0.266(13) A 2
Cl Cl4A 0.8150(14) 0.7256(9) 0.0807(7) 0.0470(10) Uani d . P D 0.266(13) A 2
Cl Cl5A 0.7487(19) 0.5539(8) 0.0590(6) 0.0582(13) Uani d . P D 0.266(13) A 2
C C37 0.2077(15) 0.6262(7) 0.2315(5) 0.029(3) Uani d . P D 0.615(7) B 1
H H37A 0.162575 0.612976 0.26342 0.035 Uiso calc U P R 0.615(7) B 1
H H37B 0.309219 0.631764 0.244701 0.035 Uiso calc U P R 0.615(7) B 1
Cl Cl6 0.1781(11) 0.5477(5) 0.1823(2) 0.0278(10) Uani d . P D 0.615(7) B 1
Cl Cl7 0.1410(6) 0.7165(2) 0.2031(2) 0.0525(12) Uani d . P D 0.615(7) B 1
C C37A 0.203(2) 0.6468(10) 0.2167(9) 0.029(3) Uani d . P D 0.385(7) B 2
H H37C 0.196587 0.651697 0.256138 0.035 Uiso calc U P R 0.385(7) B 2
H H37D 0.29824 0.663441 0.211939 0.035 Uiso calc U P R 0.385(7) B 2
Cl Cl6A 0.176(2) 0.5465(9) 0.1959(4) 0.0278(10) Uani d . P D 0.385(7) B 2
Cl Cl7A 0.0801(9) 0.7090(4) 0.1782(4) 0.0525(12) Uani d . P D 0.385(7) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 123.4(5) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 119.2(5) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 118.4(5) ?
C2 C3 H3 . . 120.8 ?
C4 C3 H3 . . 120.8 ?
C3 C4 C5 . . 119.6(5) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
N1 C5 C4 . . 122.0(5) ?
N1 C5 P1 . . 117.7(4) ?
C4 C5 P1 . . 120.0(4) ?
C7 C6 C11 . . 118.9(5) ?
C7 C6 P1 . . 118.3(4) ?
C11 C6 P1 . . 122.9(4) ?
C8 C7 C6 . . 120.8(5) ?
C8 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C7 C8 C9 . . 119.4(5) ?
C7 C8 H8 . . 120.3 ?
C9 C8 H8 . . 120.3 ?
C10 C9 C8 . . 120.2(5) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
C9 C10 C11 . . 120.4(5) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C10 C11 C6 . . 120.3(5) ?
C10 C11 H11 . . 119.9 ?
C6 C11 H11 . . 119.9 ?
C17 C12 C13 . . 119.1(5) ?
C17 C12 P1 . . 118.7(4) ?
C13 C12 P1 . . 122.1(4) ?
C14 C13 C12 . . 120.1(5) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C15 . . 120.9(5) ?
C13 C14 H14 . . 119.5 ?
C15 C14 H14 . . 119.5 ?
C16 C15 C14 . . 119.1(5) ?
C16 C15 H15 . . 120.4 ?
C14 C15 H15 . . 120.4 ?
C15 C16 C17 . . 120.4(5) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C12 C17 C16 . . 120.5(5) ?
C12 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
N2 C18 C19 . . 123.7(5) ?
N2 C18 H18 . . 118.1 ?
C19 C18 H18 . . 118.1 ?
C18 C19 C20 . . 119.0(5) ?
C18 C19 H19 . . 120.5 ?
C20 C19 H19 . . 120.5 ?
C21 C20 C19 . . 118.5(5) ?
C21 C20 H20 . . 120.8 ?
C19 C20 H20 . . 120.8 ?
C20 C21 C22 . . 119.7(5) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
N2 C22 C21 . . 122.0(5) ?
N2 C22 P2 . . 116.6(4) ?
C21 C22 P2 . . 121.0(4) ?
C28 C23 C24 . . 119.9(5) ?
C28 C23 P2 . . 120.8(4) ?
C24 C23 P2 . . 118.9(4) ?
C25 C24 C23 . . 119.9(6) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C26 . . 120.0(6) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C27 C26 C25 . . 120.7(6) ?
C27 C26 H26 . . 119.6 ?
C25 C26 H26 . . 119.6 ?
C26 C27 C28 . . 119.5(6) ?
C26 C27 H27 . . 120.2 ?
C28 C27 H27 . . 120.2 ?
C23 C28 C27 . . 119.9(6) ?
C23 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C30 C29 C34 . . 118.4(5) ?
C30 C29 P2 . . 119.4(4) ?
C34 C29 P2 . . 122.1(4) ?
C31 C30 C29 . . 121.0(5) ?
C31 C30 H30 . . 119.5 ?
C29 C30 H30 . . 119.5 ?
C30 C31 C32 . . 119.3(5) ?
C30 C31 H31 . . 120.4 ?
C32 C31 H31 . . 120.4 ?
C33 C32 C31 . . 120.5(5) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C32 C33 C34 . . 120.3(5) ?
C32 C33 H33 . . 119.9 ?
C34 C33 H33 . . 119.9 ?
C33 C34 C29 . . 120.6(5) ?
C33 C34 H34 . . 119.7 ?
C29 C34 H34 . . 119.7 ?
O1 C35 Ir1 . . 177.9(5) ?
Ir1 Cl1 Ni1 . . 66.85(3) ?
C35 Ir1 P2 . . 89.84(16) ?
C35 Ir1 P1 . . 89.63(16) ?
P2 Ir1 P1 . . 179.45(5) ?
C35 Ir1 Cl1 . . 171.67(17) ?
P2 Ir1 Cl1 . . 90.35(4) ?
P1 Ir1 Cl1 . . 90.15(4) ?
C35 Ir1 Ni1 . . 112.74(17) ?
P2 Ir1 Ni1 . . 90.05(4) ?
P1 Ir1 Ni1 . . 90.01(3) ?
Cl1 Ir1 Ni1 . . 58.93(4) ?
C1 N1 C5 . . 117.3(4) ?
C1 N1 Ni1 . . 113.9(4) ?
C5 N1 Ni1 . . 128.7(3) ?
C18 N2 C22 . . 116.8(4) ?
C18 N2 Ni1 . . 114.5(3) ?
C22 N2 Ni1 . . 128.7(3) ?
N2 Ni1 N1 . . 177.99(16) ?
N2 Ni1 Cl2 . . 88.80(12) ?
N1 Ni1 Cl2 . . 89.59(12) ?
N2 Ni1 Cl3 . . 89.14(12) ?
N1 Ni1 Cl3 . . 90.30(13) ?
Cl2 Ni1 Cl3 . . 110.89(6) ?
N2 Ni1 Cl1 . . 91.83(12) ?
N1 Ni1 Cl1 . . 90.13(12) ?
Cl2 Ni1 Cl1 . . 155.32(6) ?
Cl3 Ni1 Cl1 . . 93.79(5) ?
N2 Ni1 Ir1 . . 90.69(12) ?
N1 Ni1 Ir1 . . 90.80(12) ?
Cl2 Ni1 Ir1 . . 101.12(5) ?
Cl3 Ni1 Ir1 . . 147.98(5) ?
Cl1 Ni1 Ir1 . . 54.21(3) ?
C12 P1 C6 . . 106.3(2) ?
C12 P1 C5 . . 100.1(2) ?
C6 P1 C5 . . 107.5(2) ?
C12 P1 Ir1 . . 114.61(16) ?
C6 P1 Ir1 . . 114.67(17) ?
C5 P1 Ir1 . . 112.40(17) ?
C29 P2 C23 . . 105.2(2) ?
C29 P2 C22 . . 106.4(2) ?
C23 P2 C22 . . 100.8(2) ?
C29 P2 Ir1 . . 117.07(17) ?
C23 P2 Ir1 . . 113.18(17) ?
C22 P2 Ir1 . . 112.66(17) ?
Cl5 C36 Cl4 . . 111.7(6) ?
Cl5 C36 H36A . . 109.3 ?
Cl4 C36 H36A . . 109.3 ?
Cl5 C36 H36B . . 109.3 ?
Cl4 C36 H36B . . 109.3 ?
H36A C36 H36B . . 107.9 ?
Cl5A C36A Cl4A . . 116.5(15) ?
Cl5A C36A H36C . . 108.2 ?
Cl4A C36A H36C . . 108.2 ?
Cl5A C36A H36D . . 108.2 ?
Cl4A C36A H36D . . 108.2 ?
H36C C36A H36D . . 107.3 ?
Cl7 C37 Cl6 . . 111.4(7) ?
Cl7 C37 H37A . . 109.3 ?
Cl6 C37 H37A . . 109.3 ?
Cl7 C37 H37B . . 109.3 ?
Cl6 C37 H37B . . 109.3 ?
H37A C37 H37B . . 108.0 ?
Cl7A C37A Cl6A . . 111.0(12) ?
Cl7A C37A H37C . . 109.4 ?
Cl6A C37A H37C . . 109.4 ?
Cl7A C37A H37D . . 109.4 ?
Cl6A C37A H37D . . 109.4 ?
H37C C37A H37D . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.348(7) ?
C1 C2 . 1.394(8) ?
C1 H1 . 0.95 ?
C2 C3 . 1.378(8) ?
C2 H2 . 0.95 ?
C3 C4 . 1.390(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.402(7) ?
C4 H4 . 0.95 ?
C5 N1 . 1.355(7) ?
C5 P1 . 1.831(5) ?
C6 C7 . 1.392(7) ?
C6 C11 . 1.407(7) ?
C6 P1 . 1.824(5) ?
C7 C8 . 1.389(7) ?
C7 H7 . 0.95 ?
C8 C9 . 1.402(8) ?
C8 H8 . 0.95 ?
C9 C10 . 1.378(8) ?
C9 H9 . 0.95 ?
C10 C11 . 1.384(7) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C17 . 1.394(7) ?
C12 C13 . 1.399(7) ?
C12 P1 . 1.815(5) ?
C13 C14 . 1.385(7) ?
C13 H13 . 0.95 ?
C14 C15 . 1.396(8) ?
C14 H14 . 0.95 ?
C15 C16 . 1.385(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.397(8) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 N2 . 1.347(6) ?
C18 C19 . 1.385(7) ?
C18 H18 . 0.95 ?
C19 C20 . 1.385(8) ?
C19 H19 . 0.95 ?
C20 C21 . 1.382(8) ?
C20 H20 . 0.95 ?
C21 C22 . 1.395(7) ?
C21 H21 . 0.95 ?
C22 N2 . 1.364(7) ?
C22 P2 . 1.837(5) ?
C23 C28 . 1.389(8) ?
C23 C24 . 1.395(8) ?
C23 P2 . 1.829(5) ?
C24 C25 . 1.382(8) ?
C24 H24 . 0.95 ?
C25 C26 . 1.383(10) ?
C25 H25 . 0.95 ?
C26 C27 . 1.381(10) ?
C26 H26 . 0.95 ?
C27 C28 . 1.395(8) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.397(7) ?
C29 C34 . 1.409(7) ?
C29 P2 . 1.824(5) ?
C30 C31 . 1.393(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.400(8) ?
C31 H31 . 0.95 ?
C32 C33 . 1.376(8) ?
C32 H32 . 0.95 ?
C33 C34 . 1.385(8) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 O1 . 1.143(6) ?
C35 Ir1 . 1.834(5) ?
Cl1 Ir1 . 2.3837(14) ?
Cl1 Ni1 . 2.5170(16) ?
Cl2 Ni1 . 2.2990(15) ?
Cl3 Ni1 . 2.3569(16) ?
Ir1 P2 . 2.3146(15) ?
Ir1 P1 . 2.3184(15) ?
Ir1 Ni1 . 2.7019(10) ?
N1 Ni1 . 2.156(4) ?
N2 Ni1 . 2.155(4) ?
C36 Cl5 . 1.756(10) ?
C36 Cl4 . 1.771(9) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C36A Cl5A . 1.747(16) ?
C36A Cl4A . 1.772(16) ?
C36A H36C . 0.99 ?
C36A H36D . 0.99 ?
C37 Cl7 . 1.753(10) ?
C37 Cl6 . 1.785(10) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C37A Cl7A . 1.747(15) ?
C37A Cl6A . 1.772(14) ?
C37A H37C . 0.99 ?
C37A H37D . 0.99 ?
