# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_IrFe
_database_code_depnum_ccdc_archive 'CCDC 1970984'
loop_
_audit_author_name
_audit_author_address
'Ralf Haiges'
;University of Southern California
United States of America
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            IrFe
_chemical_formula_moiety         'C35 H28 Cl3 Fe Ir N2 O P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C37 H32 Cl7 Fe Ir N2 O P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1078.78

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.706(3)
_cell_length_b                   16.933(4)
_cell_length_c                   24.815(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.009(4)
_cell_angle_gamma                90
_cell_volume                     4016.3(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9611
_cell_measurement_theta_min      2.4056
_cell_measurement_theta_max      31.1169
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112

_exptl_absorpt_coefficient_mu    4.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_T_max  0.7462

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            99986
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_full        27.483
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36

_refine_special_details          
;
;

_reflns_number_total             12805
_reflns_number_gt                11585
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0586
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         12805
_refine_ls_number_parameters     509
_refine_ls_number_restraints     13
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+7.1070P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.792
_refine_diff_density_min         -1.041
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'

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 0.7901(2) 0.62978(13) 0.44865(9) 0.0136(4) Uani d . . . 1.0 . .
C C2 0.5266(2) 0.48763(15) 0.25016(10) 0.0184(4) Uani d . . . 1.0 . .
H H2 0.46539 0.524466 0.229329 0.022 Uiso calc U . R 1.0 . .
C C3 0.5031(3) 0.40828(15) 0.24003(10) 0.0200(5) Uani d . . . 1.0 . .
H H3 0.425615 0.391304 0.21375 0.024 Uiso calc U . R 1.0 . .
C C4 0.5939(3) 0.35351(14) 0.26874(10) 0.0189(5) Uani d . . . 1.0 . .
H H4 0.582689 0.29857 0.261554 0.023 Uiso calc U . R 1.0 . .
C C5 0.7021(3) 0.38165(14) 0.30838(10) 0.0167(4) Uani d . . . 1.0 . .
H H5 0.765448 0.345745 0.329118 0.02 Uiso calc U . R 1.0 . .
C C6 0.7172(2) 0.46272(13) 0.31755(9) 0.0126(4) Uani d . . . 1.0 . .
C C7 0.7781(2) 0.45005(13) 0.43172(9) 0.0119(4) Uani d . . . 1.0 . .
C C8 0.6337(2) 0.45087(15) 0.43132(10) 0.0175(4) Uani d . . . 1.0 . .
H H8 0.572782 0.475268 0.40193 0.021 Uiso calc U . R 1.0 . .
C C9 0.5792(3) 0.41599(16) 0.47391(10) 0.0208(5) Uani d . . . 1.0 . .
H H9 0.480993 0.415899 0.47321 0.025 Uiso calc U . R 1.0 . .
C C10 0.6682(3) 0.38128(16) 0.51748(10) 0.0214(5) Uani d . . . 1.0 . .
H H10 0.63103 0.357319 0.546471 0.026 Uiso calc U . R 1.0 . .
C C11 0.8115(3) 0.38184(16) 0.51836(10) 0.0208(5) Uani d . . . 1.0 . .
H H11 0.872307 0.358386 0.548191 0.025 Uiso calc U . R 1.0 . .
C C12 0.8671(2) 0.41651(14) 0.47585(9) 0.0161(4) Uani d . . . 1.0 . .
H H12 0.96541 0.417235 0.47701 0.019 Uiso calc U . R 1.0 . .
C C13 1.0111(2) 0.45340(13) 0.37199(9) 0.0116(4) Uani d . . . 1.0 . .
C C14 1.1218(2) 0.50126(14) 0.36250(9) 0.0148(4) Uani d . . . 1.0 . .
H H14 1.109406 0.556861 0.359796 0.018 Uiso calc U . R 1.0 . .
C C15 1.2500(2) 0.46842(15) 0.35696(11) 0.0189(5) Uani d . . . 1.0 . .
H H15 1.324198 0.501531 0.350239 0.023 Uiso calc U . R 1.0 . .
C C16 1.2696(3) 0.38717(15) 0.36125(11) 0.0197(5) Uani d . . . 1.0 . .
H H16 1.35688 0.364627 0.357175 0.024 Uiso calc U . R 1.0 . .
C C17 1.1604(3) 0.33880(14) 0.37158(10) 0.0182(4) Uani d . . . 1.0 . .
H H17 1.173795 0.283296 0.374599 0.022 Uiso calc U . R 1.0 . .
C C18 1.0325(2) 0.37136(13) 0.37746(10) 0.0150(4) Uani d . . . 1.0 . .
H H18 0.959356 0.338218 0.385179 0.018 Uiso calc U . R 1.0 . .
C C19 0.5377(2) 0.81871(14) 0.27151(9) 0.0161(4) Uani d . . . 1.0 . .
H H19 0.467598 0.788068 0.24947 0.019 Uiso calc U . R 1.0 . .
C C20 0.5292(3) 0.90034(14) 0.26734(10) 0.0177(4) Uani d . . . 1.0 . .
H H20 0.453866 0.924623 0.243513 0.021 Uiso calc U . R 1.0 . .
C C21 0.6320(3) 0.94593(14) 0.29841(10) 0.0188(5) Uani d . . . 1.0 . .
H H21 0.630989 1.00185 0.29525 0.023 Uiso calc U . R 1.0 . .
C C22 0.7368(2) 0.90764(14) 0.33437(9) 0.0161(4) Uani d . . . 1.0 . .
H H22 0.807742 0.937328 0.356749 0.019 Uiso calc U . R 1.0 . .
C C23 0.7370(2) 0.82528(13) 0.33735(9) 0.0125(4) Uani d . . . 1.0 . .
C C24 0.7971(2) 0.80851(13) 0.45253(9) 0.0151(4) Uani d . . . 1.0 . .
C C25 0.6534(3) 0.81628(17) 0.45150(10) 0.0223(5) Uani d . . . 1.0 . .
H H25 0.589871 0.807779 0.418327 0.027 Uiso calc U . R 1.0 . .
C C26 0.6030(3) 0.83636(19) 0.49870(12) 0.0307(6) Uani d . . . 1.0 . .
H H26 0.505196 0.841537 0.497833 0.037 Uiso calc U . R 1.0 . .
C C27 0.6959(4) 0.84889(17) 0.54726(12) 0.0307(6) Uani d . . . 1.0 . .
H H27 0.661498 0.863326 0.579448 0.037 Uiso calc U . R 1.0 . .
C C28 0.8385(3) 0.84040(17) 0.54889(11) 0.0281(6) Uani d . . . 1.0 . .
H H28 0.901604 0.848889 0.582182 0.034 Uiso calc U . R 1.0 . .
C C29 0.8895(3) 0.81938(15) 0.50163(10) 0.0202(5) Uani d . . . 1.0 . .
H H29 0.987204 0.81249 0.502944 0.024 Uiso calc U . R 1.0 . .
C C30 1.0283(2) 0.82080(13) 0.39370(9) 0.0135(4) Uani d . . . 1.0 . .
C C31 1.0554(2) 0.89752(14) 0.41475(10) 0.0181(4) Uani d . . . 1.0 . .
H H31 0.984367 0.925616 0.428625 0.022 Uiso calc U . R 1.0 . .
C C32 1.1852(3) 0.93246(15) 0.41540(11) 0.0222(5) Uani d . . . 1.0 . .
H H32 1.202493 0.984412 0.42941 0.027 Uiso calc U . R 1.0 . .
C C33 1.2903(3) 0.89119(16) 0.39544(12) 0.0235(5) Uani d . . . 1.0 . .
H H33 1.378991 0.915116 0.395829 0.028 Uiso calc U . R 1.0 . .
C C34 1.2653(2) 0.81525(15) 0.37503(11) 0.0202(5) Uani d . . . 1.0 . .
H H34 1.336834 0.787095 0.361539 0.024 Uiso calc U . R 1.0 . .
C C35 1.1346(2) 0.78032(14) 0.37436(10) 0.0164(4) Uani d . . . 1.0 . .
H H35 1.118058 0.728235 0.360525 0.02 Uiso calc U . R 1.0 . .
Cl Cl1 0.45530(6) 0.64322(3) 0.34725(3) 0.01989(11) Uani d . . . 1.0 . .
Cl Cl2 0.56907(6) 0.66240(4) 0.19969(2) 0.02142(11) Uani d . . . 1.0 . .
Cl Cl3 0.90013(6) 0.64590(3) 0.29233(2) 0.01370(9) Uani d . . . 1.0 . .
Fe Fe1 0.63379(3) 0.64856(2) 0.29558(2) 0.01168(6) Uani d . . . 1.0 . .
Ir Ir1 0.85233(2) 0.63678(2) 0.38305(2) 0.00924(3) Uani d . . . 1.0 . .
N N1 0.6320(2) 0.51592(11) 0.28808(8) 0.0139(3) Uani d . . . 1.0 . .
N N2 0.6403(2) 0.78060(11) 0.30518(8) 0.0133(3) Uani d . . . 1.0 . .
O O1 0.7479(2) 0.62533(11) 0.48877(7) 0.0218(4) Uani d . . . 1.0 . .
P P1 0.84410(6) 0.49980(3) 0.37624(2) 0.01023(10) Uani d . . . 1.0 . .
P P2 0.85848(6) 0.77352(3) 0.39134(2) 0.01056(10) Uani d . . . 1.0 . .
C C36 0.802(3) 0.6328(7) 0.1087(5) 0.057(6) Uani d . P D 0.52(4) A 1
H H36A 0.72041 0.623779 0.126769 0.069 Uiso calc U P R 0.52(4) A 1
H H36B 0.885863 0.638416 0.137728 0.069 Uiso calc U P R 0.52(4) A 1
Cl Cl4 0.8248(8) 0.5504(3) 0.0677(3) 0.0426(12) Uani d . P D 0.52(4) A 1
Cl Cl5 0.7777(6) 0.7203(4) 0.0706(4) 0.0465(12) Uani d . P D 0.52(4) A 1
C C36A 0.820(2) 0.6338(6) 0.1103(5) 0.029(3) Uani d . P D 0.48(4) A 2
H H36C 0.757475 0.630925 0.1378 0.035 Uiso calc U P R 0.48(4) A 2
H H36D 0.917468 0.626669 0.129629 0.035 Uiso calc U P R 0.48(4) A 2
Cl Cl4A 0.777(3) 0.5564(5) 0.0611(3) 0.071(3) Uani d . P D 0.48(4) A 2
Cl Cl5A 0.8032(18) 0.7270(5) 0.0785(5) 0.0519(19) Uani d . P D 0.48(4) A 2
C C37 0.2065(12) 0.6221(4) 0.2333(4) 0.0260(14) Uani d . P D 0.652(15) B 1
H H37A 0.153383 0.609238 0.262828 0.031 Uiso calc U P R 0.652(15) B 1
H H37B 0.307178 0.622081 0.249498 0.031 Uiso calc U P R 0.652(15) B 1
Cl Cl6 0.1751(8) 0.5479(3) 0.1825(4) 0.0251(5) Uani d . P D 0.652(15) B 1
Cl Cl7 0.1587(6) 0.71769(11) 0.2083(2) 0.0381(7) Uani d . P D 0.652(15) B 1
C C37A 0.214(4) 0.6388(10) 0.2305(12) 0.0260(14) Uani d . P D 0.245(10) C 2
H H37C 0.315414 0.650431 0.234827 0.031 Uiso calc U P R 0.245(10) C 2
H H37D 0.188519 0.635022 0.267305 0.031 Uiso calc U P R 0.245(10) C 2
Cl Cl6A 0.1763(13) 0.5495(6) 0.1950(3) 0.0251(5) Uani d . P D 0.245(10) C 2
Cl Cl7A 0.1164(19) 0.7146(4) 0.1923(8) 0.0381(7) Uani d . P D 0.245(10) C 2
C C37B 0.195(3) 0.6458(16) 0.2138(14) 0.0260(14) Uani d . P D 0.102(8) D 3
H H37E 0.173136 0.640791 0.251135 0.031 Uiso calc U P R 0.102(8) D 3
H H37F 0.2905 0.668002 0.216773 0.031 Uiso calc U P R 0.102(8) D 3
Cl Cl6B 0.188(4) 0.5518(15) 0.182(2) 0.0251(5) Uani d . P D 0.102(8) D 3
Cl Cl7B 0.0735(18) 0.7090(5) 0.1744(8) 0.0381(7) Uani d . P D 0.102(8) D 3


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.143(3) ?
C1 Ir1 . 1.836(2) ?
C2 N1 . 1.352(3) ?
C2 C3 . 1.379(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.388(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.392(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.395(3) ?
C5 H5 . 0.95 ?
C6 N1 . 1.349(3) ?
C6 P1 . 1.846(2) ?
C7 C12 . 1.392(3) ?
C7 C8 . 1.400(3) ?
C7 P1 . 1.823(2) ?
C8 C9 . 1.393(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.391(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.387(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.395(3) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.399(3) ?
C13 C18 . 1.408(3) ?
C13 P1 . 1.821(2) ?
C14 C15 . 1.391(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.390(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.398(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(3) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 N2 . 1.348(3) ?
C19 C20 . 1.388(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.385(4) ?
C20 H20 . 0.95 ?
C21 C22 . 1.391(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.397(3) ?
C22 H22 . 0.95 ?
C23 N2 . 1.353(3) ?
C23 P2 . 1.845(2) ?
C24 C29 . 1.394(3) ?
C24 C25 . 1.397(3) ?
C24 P2 . 1.823(2) ?
C25 C26 . 1.388(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.390(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.385(5) ?
C27 H27 . 0.95 ?
C28 C29 . 1.396(4) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 C35 . 1.392(3) ?
C30 C31 . 1.408(3) ?
C30 P2 . 1.824(2) ?
C31 C32 . 1.390(3) ?
C31 H31 . 0.95 ?
C32 C33 . 1.396(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.388(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.397(3) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
Cl1 Fe1 . 2.3293(8) ?
Cl2 Fe1 . 2.3648(9) ?
Cl3 Ir1 . 2.3814(8) ?
Cl3 Fe1 . 2.6007(9) ?
Fe1 N2 . 2.248(2) ?
Fe1 N1 . 2.254(2) ?
Fe1 Ir1 . 2.7660(6) ?
Ir1 P2 . 2.3243(8) ?
Ir1 P1 . 2.3261(8) ?
C36 Cl5 . 1.753(10) ?
C36 Cl4 . 1.763(11) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C36A Cl5A . 1.761(10) ?
C36A Cl4A . 1.792(10) ?
C36A H36C . 0.99 ?
C36A H36D . 0.99 ?
C37 Cl7 . 1.766(6) ?
C37 Cl6 . 1.770(7) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C37A Cl6A . 1.756(15) ?
C37A Cl7A . 1.771(16) ?
C37A H37C . 0.99 ?
C37A H37D . 0.99 ?
C37B Cl7B . 1.758(17) ?
C37B Cl6B . 1.770(16) ?
C37B H37E . 0.99 ?
C37B H37F . 0.99 ?

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
O1 C1 Ir1 . . 178.2(2) ?
N1 C2 C3 . . 123.6(2) ?
N1 C2 H2 . . 118.2 ?
C3 C2 H2 . . 118.2 ?
C2 C3 C4 . . 119.1(2) ?
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C3 C4 C5 . . 117.9(2) ?
C3 C4 H4 . . 121.0 ?
C5 C4 H4 . . 121.0 ?
C4 C5 C6 . . 119.8(2) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
N1 C6 C5 . . 122.1(2) ?
N1 C6 P1 . . 117.55(16) ?
C5 C6 P1 . . 120.01(18) ?
C12 C7 C8 . . 119.5(2) ?
C12 C7 P1 . . 122.11(17) ?
C8 C7 P1 . . 118.21(17) ?
C9 C8 C7 . . 120.2(2) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C10 C9 C8 . . 120.1(2) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
C11 C10 C9 . . 119.7(2) ?
C11 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
C10 C11 C12 . . 120.6(2) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C7 C12 C11 . . 119.9(2) ?
C7 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C14 C13 C18 . . 118.9(2) ?
C14 C13 P1 . . 118.54(17) ?
C18 C13 P1 . . 122.55(17) ?
C15 C14 C13 . . 120.8(2) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C16 C15 C14 . . 120.1(2) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C17 . . 119.7(2) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C18 C17 C16 . . 120.5(2) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C13 . . 120.1(2) ?
C17 C18 H18 . . 120.0 ?
C13 C18 H18 . . 120.0 ?
N2 C19 C20 . . 123.5(2) ?
N2 C19 H19 . . 118.3 ?
C20 C19 H19 . . 118.3 ?
C21 C20 C19 . . 119.0(2) ?
C21 C20 H20 . . 120.5 ?
C19 C20 H20 . . 120.5 ?
C20 C21 C22 . . 118.2(2) ?
C20 C21 H21 . . 120.9 ?
C22 C21 H21 . . 120.9 ?
C21 C22 C23 . . 119.6(2) ?
C21 C22 H22 . . 120.2 ?
C23 C22 H22 . . 120.2 ?
N2 C23 C22 . . 122.2(2) ?
N2 C23 P2 . . 116.94(16) ?
C22 C23 P2 . . 120.50(17) ?
C29 C24 C25 . . 119.5(2) ?
C29 C24 P2 . . 121.15(19) ?
C25 C24 P2 . . 119.01(18) ?
C26 C25 C24 . . 120.3(3) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C25 C26 C27 . . 119.9(3) ?
C25 C26 H26 . . 120.1 ?
C27 C26 H26 . . 120.1 ?
C28 C27 C26 . . 120.3(2) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C29 . . 120.0(3) ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C24 C29 C28 . . 120.0(3) ?
C24 C29 H29 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C35 C30 C31 . . 118.7(2) ?
C35 C30 P2 . . 119.52(17) ?
C31 C30 P2 . . 121.76(17) ?
C32 C31 C30 . . 120.5(2) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C33 . . 120.0(2) ?
C31 C32 H32 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
C34 C33 C32 . . 120.1(2) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 119.8(2) ?
C33 C34 H34 . . 120.1 ?
C35 C34 H34 . . 120.1 ?
C30 C35 C34 . . 120.9(2) ?
C30 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
Ir1 Cl3 Fe1 . . 67.280(16) ?
N2 Fe1 N1 . . 178.37(7) ?
N2 Fe1 Cl1 . . 89.44(5) ?
N1 Fe1 Cl1 . . 90.63(5) ?
N2 Fe1 Cl2 . . 90.33(5) ?
N1 Fe1 Cl2 . . 91.07(5) ?
Cl1 Fe1 Cl2 . . 117.70(3) ?
N2 Fe1 Cl3 . . 90.61(5) ?
N1 Fe1 Cl3 . . 88.48(5) ?
Cl1 Fe1 Cl3 . . 148.74(3) ?
Cl2 Fe1 Cl3 . . 93.56(2) ?
N2 Fe1 Ir1 . . 89.14(5) ?
N1 Fe1 Ir1 . . 89.24(5) ?
Cl1 Fe1 Ir1 . . 96.17(3) ?
Cl2 Fe1 Ir1 . . 146.12(2) ?
Cl3 Fe1 Ir1 . . 52.574(19) ?
C1 Ir1 P2 . . 89.61(7) ?
C1 Ir1 P1 . . 89.29(7) ?
P2 Ir1 P1 . . 178.897(19) ?
C1 Ir1 Cl3 . . 172.16(7) ?
P2 Ir1 Cl3 . . 90.735(19) ?
P1 Ir1 Cl3 . . 90.329(18) ?
C1 Ir1 Fe1 . . 112.03(7) ?
P2 Ir1 Fe1 . . 90.112(15) ?
P1 Ir1 Fe1 . . 90.166(15) ?
Cl3 Ir1 Fe1 . . 60.15(2) ?
C6 N1 C2 . . 117.3(2) ?
C6 N1 Fe1 . . 128.73(15) ?
C2 N1 Fe1 . . 113.87(16) ?
C19 N2 C23 . . 117.4(2) ?
C19 N2 Fe1 . . 113.98(15) ?
C23 N2 Fe1 . . 128.52(15) ?
C13 P1 C7 . . 106.11(10) ?
C13 P1 C6 . . 106.63(10) ?
C7 P1 C6 . . 99.49(10) ?
C13 P1 Ir1 . . 114.51(7) ?
C7 P1 Ir1 . . 114.71(7) ?
C6 P1 Ir1 . . 113.97(7) ?
C24 P2 C30 . . 104.75(11) ?
C24 P2 C23 . . 100.97(10) ?
C30 P2 C23 . . 105.95(10) ?
C24 P2 Ir1 . . 112.97(8) ?
C30 P2 Ir1 . . 116.69(8) ?
C23 P2 Ir1 . . 113.93(7) ?
Cl5 C36 Cl4 . . 112.1(7) ?
Cl5 C36 H36A . . 109.2 ?
Cl4 C36 H36A . . 109.2 ?
Cl5 C36 H36B . . 109.2 ?
Cl4 C36 H36B . . 109.2 ?
H36A C36 H36B . . 107.9 ?
Cl5A C36A Cl4A . . 111.0(7) ?
Cl5A C36A H36C . . 109.4 ?
Cl4A C36A H36C . . 109.4 ?
Cl5A C36A H36D . . 109.4 ?
Cl4A C36A H36D . . 109.4 ?
H36C C36A H36D . . 108.0 ?
Cl7 C37 Cl6 . . 113.5(5) ?
Cl7 C37 H37A . . 108.9 ?
Cl6 C37 H37A . . 108.9 ?
Cl7 C37 H37B . . 108.9 ?
Cl6 C37 H37B . . 108.9 ?
H37A C37 H37B . . 107.7 ?
Cl6A C37A Cl7A . . 108.1(11) ?
Cl6A C37A H37C . . 110.1 ?
Cl7A C37A H37C . . 110.1 ?
Cl6A C37A H37D . . 110.1 ?
Cl7A C37A H37D . . 110.1 ?
H37C C37A H37D . . 108.4 ?
Cl7B C37B Cl6B . . 109.2(17) ?
Cl7B C37B H37E . . 109.8 ?
Cl6B C37B H37E . . 109.8 ?
Cl7B C37B H37F . . 109.8 ?
Cl6B C37B H37F . . 109.8 ?
H37E C37B H37F . . 108.3 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C4 . . . . -2.1(4) ?
C2 C3 C4 C5 . . . . 2.7(4) ?
C3 C4 C5 C6 . . . . -0.8(4) ?
C4 C5 C6 N1 . . . . -1.8(3) ?
C4 C5 C6 P1 . . . . 171.43(18) ?
C12 C7 C8 C9 . . . . -2.1(4) ?
P1 C7 C8 C9 . . . . -177.75(19) ?
C7 C8 C9 C10 . . . . 1.0(4) ?
C8 C9 C10 C11 . . . . 0.2(4) ?
C9 C10 C11 C12 . . . . -0.3(4) ?
C8 C7 C12 C11 . . . . 2.0(3) ?
P1 C7 C12 C11 . . . . 177.46(19) ?
C10 C11 C12 C7 . . . . -0.8(4) ?
C18 C13 C14 C15 . . . . 1.8(3) ?
P1 C13 C14 C15 . . . . -177.69(18) ?
C13 C14 C15 C16 . . . . -0.5(4) ?
C14 C15 C16 C17 . . . . -0.5(4) ?
C15 C16 C17 C18 . . . . 0.1(4) ?
C16 C17 C18 C13 . . . . 1.2(4) ?
C14 C13 C18 C17 . . . . -2.2(3) ?
P1 C13 C18 C17 . . . . 177.31(18) ?
N2 C19 C20 C21 . . . . 1.2(4) ?
C19 C20 C21 C22 . . . . -2.7(3) ?
C20 C21 C22 C23 . . . . 1.2(3) ?
C21 C22 C23 N2 . . . . 1.9(3) ?
C21 C22 C23 P2 . . . . -171.08(18) ?
C29 C24 C25 C26 . . . . 1.4(4) ?
P2 C24 C25 C26 . . . . 174.6(2) ?
C24 C25 C26 C27 . . . . 0.1(5) ?
C25 C26 C27 C28 . . . . -0.8(5) ?
C26 C27 C28 C29 . . . . 0.2(4) ?
C25 C24 C29 C28 . . . . -2.1(4) ?
P2 C24 C29 C28 . . . . -175.1(2) ?
C27 C28 C29 C24 . . . . 1.3(4) ?
C35 C30 C31 C32 . . . . 1.0(4) ?
P2 C30 C31 C32 . . . . -179.17(19) ?
C30 C31 C32 C33 . . . . -0.5(4) ?
C31 C32 C33 C34 . . . . -0.1(4) ?
C32 C33 C34 C35 . . . . 0.2(4) ?
C31 C30 C35 C34 . . . . -0.9(3) ?
P2 C30 C35 C34 . . . . 179.25(19) ?
C33 C34 C35 C30 . . . . 0.3(4) ?
C5 C6 N1 C2 . . . . 2.5(3) ?
P1 C6 N1 C2 . . . . -170.93(17) ?
C5 C6 N1 Fe1 . . . . 179.33(16) ?
P1 C6 N1 Fe1 . . . . 5.9(3) ?
C3 C2 N1 C6 . . . . -0.5(4) ?
C3 C2 N1 Fe1 . . . . -177.8(2) ?
C20 C19 N2 C23 . . . . 1.8(3) ?
C20 C19 N2 Fe1 . . . . -174.34(18) ?
C22 C23 N2 C19 . . . . -3.4(3) ?
P2 C23 N2 C19 . . . . 169.84(16) ?
C22 C23 N2 Fe1 . . . . 172.15(16) ?
P2 C23 N2 Fe1 . . . . -14.6(3) ?
C14 C13 P1 C7 . . . . -139.71(18) ?
C18 C13 P1 C7 . . . . 40.8(2) ?
C14 C13 P1 C6 . . . . 114.90(18) ?
C18 C13 P1 C6 . . . . -64.6(2) ?
C14 C13 P1 Ir1 . . . . -12.1(2) ?
C18 C13 P1 Ir1 . . . . 168.39(16) ?
C12 C7 P1 C13 . . . . 28.6(2) ?
C8 C7 P1 C13 . . . . -155.93(18) ?
C12 C7 P1 C6 . . . . 139.10(19) ?
C8 C7 P1 C6 . . . . -45.4(2) ?
C12 C7 P1 Ir1 . . . . -98.87(19) ?
C8 C7 P1 Ir1 . . . . 76.61(19) ?
N1 C6 P1 C13 . . . . -134.20(17) ?
C5 C6 P1 C13 . . . . 52.3(2) ?
N1 C6 P1 C7 . . . . 115.71(18) ?
C5 C6 P1 C7 . . . . -57.8(2) ?
N1 C6 P1 Ir1 . . . . -6.85(19) ?
C5 C6 P1 Ir1 . . . . 179.60(16) ?
C29 C24 P2 C30 . . . . -37.3(2) ?
C25 C24 P2 C30 . . . . 149.6(2) ?
C29 C24 P2 C23 . . . . -147.2(2) ?
C25 C24 P2 C23 . . . . 39.7(2) ?
C29 C24 P2 Ir1 . . . . 90.7(2) ?
C25 C24 P2 Ir1 . . . . -82.3(2) ?
C35 C30 P2 C24 . . . . 145.16(19) ?
C31 C30 P2 C24 . . . . -34.7(2) ?
C35 C30 P2 C23 . . . . -108.59(19) ?
C31 C30 P2 C23 . . . . 71.5(2) ?
C35 C30 P2 Ir1 . . . . 19.4(2) ?
C31 C30 P2 Ir1 . . . . -160.45(17) ?
N2 C23 P2 C24 . . . . -109.61(18) ?
C22 C23 P2 C24 . . . . 63.7(2) ?
N2 C23 P2 C30 . . . . 141.42(17) ?
C22 C23 P2 C30 . . . . -45.3(2) ?
N2 C23 P2 Ir1 . . . . 11.78(19) ?
C22 C23 P2 Ir1 . . . . -174.89(16) ?

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

data_IrCo_1
_database_code_depnum_ccdc_archive 'CCDC 2002833'
loop_
_audit_author_name
_audit_author_address
'Ralf Haiges'
;University of Southern California
United States of America
;
_audit_update_record             
;
2020-06-30 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            IrCo_1
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H32 Cl7 Co Ir N2 O P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1081.86
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.731(7)
_cell_length_b                   12.688(4)
_cell_length_c                   15.533(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.649(4)
_cell_angle_gamma                90
_cell_volume                     4058.(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9599
_cell_measurement_theta_min      2.5186
_cell_measurement_theta_max      27.5453
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.494
_exptl_crystal_size_min          0.390
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2116

_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_T_max  0.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            30888
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             9186
_reflns_number_gt                7574
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1536
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         9186
_refine_ls_number_parameters     471
_refine_ls_number_restraints     421
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+43.4173P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.992
_refine_diff_density_min         -1.083
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.040(14)

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'

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 0.3712(9) 0.8609(15) 0.5973(13) 0.048(4) Uani d . . . 1.0 . .
H H1 0.334891 0.822127 0.560507 0.058 Uiso calc U . R 1.0 . .
C C2 0.3629(11) 0.9282(16) 0.6642(14) 0.057(4) Uani d . . . 1.0 . .
H H2 0.321617 0.934205 0.672636 0.069 Uiso calc U . R 1.0 . .
C C3 0.4134(12) 0.9840(17) 0.7162(15) 0.060(5) Uani d . . . 1.0 . .
H H3 0.408924 1.028095 0.763308 0.073 Uiso calc U . R 1.0 . .
C C4 0.4738(10) 0.9760(15) 0.6995(13) 0.052(4) Uani d . . . 1.0 . .
H H4 0.510166 1.016309 0.734034 0.062 Uiso calc U . R 1.0 . .
C C5 0.4788(8) 0.9089(14) 0.6325(10) 0.042(3) Uani d . . . 1.0 . .
C C6 0.6209(8) 0.9400(12) 0.6983(11) 0.043(3) Uani d . . D 1.0 . .
C C7 0.6267(9) 1.0453(13) 0.7275(12) 0.051(4) Uani d . . D 1.0 . .
H H7 0.59533 1.095956 0.696047 0.061 Uiso calc U . R 1.0 . .
C C8 0.6782(9) 1.0751(15) 0.8021(12) 0.054(4) Uani d . . D 1.0 . .
H H8 0.681866 1.145852 0.823075 0.065 Uiso calc U . R 1.0 . .
C C9 0.7244(10) 1.0012(14) 0.8462(13) 0.053(4) Uani d . . D 1.0 . .
H H9 0.760482 1.02207 0.896466 0.064 Uiso calc U . R 1.0 . .
C C10 0.7186(9) 0.8997(14) 0.8184(12) 0.050(4) Uani d . . D 1.0 . .
H H10 0.750174 0.849678 0.850413 0.06 Uiso calc U . R 1.0 . .
C C11 0.6679(7) 0.8679(14) 0.7446(11) 0.044(3) Uani d . . D 1.0 . .
H H11 0.664911 0.796477 0.725263 0.053 Uiso calc U . R 1.0 . .
C C12 0.5457(9) 1.0049(14) 0.5217(14) 0.051(4) Uani d . . . 1.0 . .
C C13 0.4862(10) 1.0618(14) 0.4810(13) 0.050(4) Uani d . . . 1.0 . .
H H13 0.44828 1.044607 0.495867 0.061 Uiso calc U . R 1.0 . .
C C14 0.4851(11) 1.1421(16) 0.4198(14) 0.061(4) Uani d . . . 1.0 . .
H H14 0.446419 1.181763 0.394511 0.073 Uiso calc U . R 1.0 . .
C C15 0.5394(12) 1.1652(16) 0.3952(13) 0.061(4) Uani d . . . 1.0 . .
H H15 0.537323 1.218149 0.351183 0.073 Uiso calc U . R 1.0 . .
C C16 0.5957(13) 1.1119(17) 0.4342(15) 0.066(5) Uani d . . . 1.0 . .
H H16 0.632991 1.129503 0.417745 0.079 Uiso calc U . R 1.0 . .
C C17 0.6001(10) 1.0337(15) 0.4964(14) 0.052(4) Uani d . . . 1.0 . .
H H17 0.640275 0.998379 0.522884 0.062 Uiso calc U . R 1.0 . .
C C18 0.3834(10) 0.6145(16) 0.2950(12) 0.052(4) Uani d . . . 1.0 . .
H H18 0.346608 0.65799 0.288246 0.063 Uiso calc U . R 1.0 . .
C C19 0.3838(10) 0.5458(17) 0.2250(13) 0.056(5) Uani d . . . 1.0 . .
H H19 0.347811 0.545305 0.170569 0.067 Uiso calc U . R 1.0 . .
C C20 0.4344(10) 0.4796(16) 0.2330(12) 0.051(4) Uani d . . . 1.0 . .
H H20 0.434315 0.431475 0.18617 0.062 Uiso calc U . R 1.0 . .
C C21 0.4859(10) 0.4859(14) 0.3126(12) 0.050(4) Uani d . . . 1.0 . .
H H21 0.522732 0.442024 0.320618 0.06 Uiso calc U . R 1.0 . .
C C22 0.4847(8) 0.5529(13) 0.3791(11) 0.039(3) Uani d . . . 1.0 . .
C C23 0.5299(8) 0.4530(13) 0.5526(11) 0.047(4) Uani d . . D 1.0 . .
C C24 0.5757(10) 0.4204(13) 0.6328(11) 0.050(4) Uani d . . D 1.0 . .
H H24 0.617197 0.453148 0.652894 0.06 Uiso calc U . R 1.0 . .
C C25 0.5611(10) 0.3396(14) 0.6843(13) 0.056(4) Uani d . . D 1.0 . .
H H25 0.592734 0.317393 0.739042 0.067 Uiso calc U . R 1.0 . .
C C26 0.5008(9) 0.2917(15) 0.6559(13) 0.056(4) Uani d . . D 1.0 . .
H H26 0.491315 0.23529 0.689835 0.068 Uiso calc U . R 1.0 . .
C C27 0.4540(10) 0.3271(14) 0.5770(12) 0.055(4) Uani d . . D 1.0 . .
H H27 0.411799 0.29677 0.558002 0.067 Uiso calc U . R 1.0 . .
C C28 0.4695(9) 0.4072(13) 0.5260(12) 0.051(4) Uani d . . D 1.0 . .
H H28 0.43766 0.430519 0.471859 0.061 Uiso calc U . R 1.0 . .
C C29 0.6199(9) 0.5136(12) 0.4569(11) 0.046(3) Uani d . . D 1.0 . .
C C30 0.6563(10) 0.5858(16) 0.4270(15) 0.060(5) Uani d . . D 1.0 . .
H H30 0.646292 0.65878 0.426343 0.073 Uiso calc U . R 1.0 . .
C C31 0.7073(10) 0.5529(17) 0.3982(16) 0.067(5) Uani d . . D 1.0 . .
H H31 0.730596 0.603151 0.375314 0.08 Uiso calc U . R 1.0 . .
C C32 0.7246(11) 0.4483(17) 0.4022(16) 0.067(5) Uani d . . D 1.0 . .
H H32 0.760573 0.42649 0.384473 0.08 Uiso calc U . R 1.0 . .
C C33 0.6890(10) 0.3751(18) 0.4324(15) 0.067(5) Uani d . . D 1.0 . .
H H33 0.699351 0.302246 0.433422 0.08 Uiso calc U . R 1.0 . .
C C34 0.6381(10) 0.4085(14) 0.4612(15) 0.059(5) Uani d . . D 1.0 . .
H H34 0.615139 0.358118 0.484383 0.071 Uiso calc U . R 1.0 . .
C C35 0.5516(13) 0.7780(16) 0.4333(16) 0.041(5) Uani d . P D 0.806(17) A 1
O O1 0.5504(8) 0.8162(13) 0.3655(12) 0.042(4) Uani d . P D 0.806(17) A 1
C C35A 0.550(6) 0.701(6) 0.653(4) 0.041(5) Uani d . P D 0.194(17) A 2
O O1A 0.548(4) 0.656(5) 0.718(3) 0.042(4) Uani d . P D 0.194(17) A 2
Cl Cl1 0.5595(3) 0.6687(4) 0.6887(4) 0.0407(16) Uani d . P D 0.806(17) A 1
Cl Cl1A 0.5589(15) 0.799(2) 0.4008(17) 0.0407(16) Uani d . P D 0.194(17) A 2
Cl Cl2 0.3728(2) 0.8532(4) 0.3677(3) 0.0520(10) Uani d . . . 1.0 . .
Cl Cl3 0.3597(2) 0.6206(4) 0.5177(3) 0.0464(9) Uani d . . . 1.0 . .
Co Co1 0.42801(10) 0.73405(17) 0.47614(13) 0.0352(4) Uani d . . . 1.0 . .
Ir Ir1 0.55656(3) 0.73075(4) 0.54388(3) 0.03729(16) Uani d . . D 1.0 . .
N N1 0.4288(7) 0.8495(11) 0.5835(9) 0.042(3) Uani d . . . 1.0 . .
N N2 0.4343(7) 0.6201(12) 0.3717(10) 0.044(3) Uani d . . . 1.0 . .
P P1 0.5530(2) 0.8991(3) 0.5998(3) 0.0394(9) Uani d . . . 1.0 . .
P P2 0.5506(2) 0.5600(3) 0.4875(3) 0.0391(9) Uani d . . . 1.0 . .
C C36 0.2831(12) 0.334(2) 0.2040(18) 0.078(7) Uani d . . . 1.0 . .
H H36A 0.263993 0.404268 0.207808 0.093 Uiso calc U . R 1.0 . .
H H36B 0.312215 0.341442 0.166595 0.093 Uiso calc U . R 1.0 . .
Cl Cl4 0.3284(4) 0.2899(7) 0.3151(5) 0.093(2) Uani d . . . 1.0 . .
Cl Cl5 0.2205(3) 0.2431(6) 0.1524(6) 0.0845(19) Uani d . . . 1.0 . .
C C37 0.7798(12) 0.675(2) 0.6204(18) 0.073(6) Uani d . . . 1.0 . .
H H37A 0.821094 0.688316 0.669791 0.088 Uiso calc U . R 1.0 . .
H H37B 0.788859 0.624125 0.577908 0.088 Uiso calc U . R 1.0 . .
Cl Cl6 0.7248(3) 0.6191(5) 0.6671(4) 0.0747(15) Uani d . . . 1.0 . .
Cl Cl7 0.7542(4) 0.7927(6) 0.5628(5) 0.0870(19) Uani d . . . 1.0 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.34(2) ?
C1 C2 . 1.40(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.34(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.42(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.38(2) ?
C4 H4 . 0.95 ?
C5 N1 . 1.34(2) ?
C5 P1 . 1.843(18) ?
C6 C11 . 1.388(19) ?
C6 C7 . 1.404(19) ?
C6 P1 . 1.829(16) ?
C7 C8 . 1.382(19) ?
C7 H7 . 0.95 ?
C8 C9 . 1.38(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.35(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.373(19) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C17 . 1.41(3) ?
C12 C13 . 1.44(2) ?
C12 P1 . 1.782(19) ?
C13 C14 . 1.39(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.38(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.36(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.37(3) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 N2 . 1.34(2) ?
C18 C19 . 1.40(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.36(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.38(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.34(2) ?
C21 H21 . 0.95 ?
C22 N2 . 1.37(2) ?
C22 P2 . 1.830(17) ?
C23 C28 . 1.37(2) ?
C23 C24 . 1.386(19) ?
C23 P2 . 1.833(17) ?
C24 C25 . 1.40(2) ?
C24 H24 . 0.95 ?
C25 C26 . 1.38(2) ?
C25 H25 . 0.95 ?
C26 C27 . 1.39(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.394(19) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.39(2) ?
C29 C34 . 1.387(19) ?
C29 P2 . 1.816(18) ?
C30 C31 . 1.39(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.38(2) ?
C31 H31 . 0.95 ?
C32 C33 . 1.38(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.38(2) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 O1 . 1.15(3) ?
C35 Ir1 . 1.79(3) ?
C35A O1A . 1.17(4) ?
C35A Ir1 . 1.79(4) ?
Cl1 Ir1 . 2.365(5) ?
Cl1A Ir1 . 2.40(2) ?
Cl2 Co1 . 2.296(5) ?
Cl3 Co1 . 2.304(5) ?
Co1 N2 . 2.209(15) ?
Co1 N1 . 2.215(14) ?
Co1 Ir1 . 2.652(2) ?
Ir1 P1 . 2.316(4) ?
Ir1 P2 . 2.324(4) ?
C36 Cl5 . 1.77(2) ?
C36 Cl4 . 1.78(3) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 Cl7 . 1.73(3) ?
C37 Cl6 . 1.74(3) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?

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 . . 122.1(18) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C3 C2 C1 . . 119.7(19) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C2 C3 C4 . . 118.6(18) ?
C2 C3 H3 . . 120.7 ?
C4 C3 H3 . . 120.7 ?
C5 C4 C3 . . 118.9(18) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
N1 C5 C4 . . 122.1(17) ?
N1 C5 P1 . . 115.2(12) ?
C4 C5 P1 . . 122.6(15) ?
C11 C6 C7 . . 119.0(15) ?
C11 C6 P1 . . 120.6(12) ?
C7 C6 P1 . . 120.3(12) ?
C8 C7 C6 . . 119.7(17) ?
C8 C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
C7 C8 C9 . . 119.7(17) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 120.6(18) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 121.0(18) ?
C9 C10 H10 . . 119.5 ?
C11 C10 H10 . . 119.5 ?
C10 C11 C6 . . 120.0(16) ?
C10 C11 H11 . . 120.0 ?
C6 C11 H11 . . 120.0 ?
C17 C12 C13 . . 117.7(18) ?
C17 C12 P1 . . 119.1(14) ?
C13 C12 P1 . . 123.2(15) ?
C14 C13 C12 . . 119.(2) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C15 C14 C13 . . 121.(2) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C16 C15 C14 . . 120.(2) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C17 . . 122.(2) ?
C15 C16 H16 . . 119.2 ?
C17 C16 H16 . . 119.2 ?
C16 C17 C12 . . 121.(2) ?
C16 C17 H17 . . 119.6 ?
C12 C17 H17 . . 119.6 ?
N2 C18 C19 . . 121.1(18) ?
N2 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C20 C19 C18 . . 121.4(18) ?
C20 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
C19 C20 C21 . . 116.6(18) ?
C19 C20 H20 . . 121.7 ?
C21 C20 H20 . . 121.7 ?
C22 C21 C20 . . 121.0(18) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C21 C22 N2 . . 122.8(16) ?
C21 C22 P2 . . 122.5(14) ?
N2 C22 P2 . . 114.7(12) ?
C28 C23 C24 . . 119.2(16) ?
C28 C23 P2 . . 121.8(12) ?
C24 C23 P2 . . 118.9(13) ?
C23 C24 C25 . . 120.2(18) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C26 C25 C24 . . 120.4(18) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C25 C26 C27 . . 119.3(18) ?
C25 C26 H26 . . 120.3 ?
C27 C26 H26 . . 120.3 ?
C26 C27 C28 . . 119.6(19) ?
C26 C27 H27 . . 120.2 ?
C28 C27 H27 . . 120.2 ?
C23 C28 C27 . . 121.3(17) ?
C23 C28 H28 . . 119.3 ?
C27 C28 H28 . . 119.3 ?
C30 C29 C34 . . 117.8(17) ?
C30 C29 P2 . . 118.9(13) ?
C34 C29 P2 . . 123.2(14) ?
C29 C30 C31 . . 120.7(19) ?
C29 C30 H30 . . 119.6 ?
C31 C30 H30 . . 119.6 ?
C32 C31 C30 . . 121.(2) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C33 . . 119.(2) ?
C31 C32 H32 . . 120.3 ?
C33 C32 H32 . . 120.3 ?
C32 C33 C34 . . 120.(2) ?
C32 C33 H33 . . 120.2 ?
C34 C33 H33 . . 120.2 ?
C33 C34 C29 . . 122.(2) ?
C33 C34 H34 . . 119.2 ?
C29 C34 H34 . . 119.2 ?
O1 C35 Ir1 . . 174.3(18) ?
O1A C35A Ir1 . . 162.(7) ?
N2 Co1 N1 . . 176.2(5) ?
N2 Co1 Cl2 . . 91.9(4) ?
N1 Co1 Cl2 . . 89.6(4) ?
N2 Co1 Cl3 . . 89.6(4) ?
N1 Co1 Cl3 . . 93.0(4) ?
Cl2 Co1 Cl3 . . 112.63(19) ?
N2 Co1 Ir1 . . 88.7(4) ?
N1 Co1 Ir1 . . 87.6(4) ?
Cl2 Co1 Ir1 . . 122.58(16) ?
Cl3 Co1 Ir1 . . 124.79(14) ?
C35A Ir1 P1 . . 79.(3) ?
C35 Ir1 P1 . . 93.0(6) ?
C35A Ir1 P2 . . 99.(3) ?
C35 Ir1 P2 . . 88.4(6) ?
P1 Ir1 P2 . . 174.86(18) ?
C35 Ir1 Cl1 . . 178.2(9) ?
P1 Ir1 Cl1 . . 86.80(17) ?
P2 Ir1 Cl1 . . 91.67(16) ?
C35A Ir1 Cl1A . . 170.(3) ?
P1 Ir1 Cl1A . . 91.5(6) ?
P2 Ir1 Cl1A . . 90.3(6) ?
C35A Ir1 Co1 . . 89.(4) ?
C35 Ir1 Co1 . . 83.2(8) ?
P1 Ir1 Co1 . . 88.67(13) ?
P2 Ir1 Co1 . . 86.58(13) ?
Cl1 Ir1 Co1 . . 94.99(15) ?
Cl1A Ir1 Co1 . . 87.6(7) ?
C5 N1 C1 . . 118.4(15) ?
C5 N1 Co1 . . 127.5(11) ?
C1 N1 Co1 . . 114.1(12) ?
C18 N2 C22 . . 116.9(15) ?
C18 N2 Co1 . . 117.4(13) ?
C22 N2 Co1 . . 125.7(11) ?
C12 P1 C6 . . 103.1(8) ?
C12 P1 C5 . . 104.0(9) ?
C6 P1 C5 . . 107.1(8) ?
C12 P1 Ir1 . . 116.4(7) ?
C6 P1 Ir1 . . 117.4(5) ?
C5 P1 Ir1 . . 107.6(6) ?
C29 P2 C22 . . 102.3(8) ?
C29 P2 C23 . . 105.9(8) ?
C22 P2 C23 . . 102.3(7) ?
C29 P2 Ir1 . . 116.7(6) ?
C22 P2 Ir1 . . 109.0(6) ?
C23 P2 Ir1 . . 118.5(6) ?
Cl5 C36 Cl4 . . 109.8(15) ?
Cl5 C36 H36A . . 109.7 ?
Cl4 C36 H36A . . 109.7 ?
Cl5 C36 H36B . . 109.7 ?
Cl4 C36 H36B . . 109.7 ?
H36A C36 H36B . . 108.2 ?
Cl7 C37 Cl6 . . 114.7(14) ?
Cl7 C37 H37A . . 108.6 ?
Cl6 C37 H37A . . 108.6 ?
Cl7 C37 H37B . . 108.6 ?
Cl6 C37 H37B . . 108.6 ?
H37A C37 H37B . . 107.6 ?

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

data_Val
_database_code_depnum_ccdc_archive 'CCDC 1970987'
loop_
_audit_author_name
_audit_author_address
'Ralf Haiges'
;University of Southern California
United States of America
;
_audit_update_record             
;
2020-06-30 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            IrNi
_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_iupac          ?
_chemical_formula_weight         1081.64

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.717(4)
_cell_length_b                   16.846(6)
_cell_length_c                   24.683(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.673(6)
_cell_angle_gamma                90
_cell_volume                     3983.(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9679
_cell_measurement_theta_min      2.4124
_cell_measurement_theta_max      30.2947
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.105
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120

_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_T_max  0.10

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            95672
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_full        29.57
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;

Refined as a 2-component twin with twin matrix
-1 0 0 0 -1 0.854 0 1 and refined BASF 0.0329.
;

_reflns_number_total             11264
_reflns_number_gt                9735
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0903
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_number_reflns         11264
_refine_ls_number_parameters     481
_refine_ls_number_restraints     18
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+36.4461P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.366
_refine_diff_density_min         -1.278
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'SHELXTL XL 2018/3 (Bruker AXS, 2018)'

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


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_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 ?

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 ?

