#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:37:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705407.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_7705407
loop_
_publ_author_name
'Charles, R. Malcolm'
'Taylor, Natalie S.'
'Mercado, Angel A.'
'Frost, Connor E.'
'Yokley, Timothy W.'
'Eckenhoff, William T.'
'Schley, Nathan D.'
'DeYonker, Nathan J.'
'Brewster, Timothy P.'
_publ_section_title
;
 Systematic evaluation of the electronic effect of aluminum-containing
 ligands in iridium-aluminum and rhodium-aluminum bimetallic complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13029
_journal_page_last               13043
_journal_paper_doi               10.1039/d0dt02472d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C43 H37 Ir N O2 P2, N O3, C H2 Cl2'
_chemical_formula_sum            'C44 H39 Cl2 Ir N2 O5 P2'
_chemical_formula_weight         1000.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1411(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.37212(18)
_cell_length_b                   22.4932(4)
_cell_length_c                   17.6765(3)
_cell_measurement_reflns_used    21918
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.6990
_cell_measurement_theta_min      2.9460
_cell_volume                     4091.98(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  87.00   1.00   12.00    --   17.49  38.00 -90.00   88
  2  ω     -9.00  85.00   1.00   12.00    --   17.49  77.00  90.00   94
  3  ω      1.00  85.00   1.00   12.00    --   17.49  57.00 -60.00   84
  4  ω    -50.00  34.00   1.00   12.00    --   17.49 -57.00-180.00   84
  5  ω    -50.00  34.00   1.00   12.00    --   17.49 -57.00 120.00   84
  6  ω    -74.00 -27.00   1.00   12.00    --  -17.73 129.00-111.00   47
  7  ω    -50.00 -10.00   1.00   12.00    --   17.49 -77.00 -30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0302806000
_diffrn_orient_matrix_UB_12      -0.0267635000
_diffrn_orient_matrix_UB_13      -0.0096185000
_diffrn_orient_matrix_UB_21      -0.0452617000
_diffrn_orient_matrix_UB_22      -0.0166132000
_diffrn_orient_matrix_UB_23      0.0183480000
_diffrn_orient_matrix_UB_31      -0.0422577000
_diffrn_orient_matrix_UB_32      -0.0013703000
_diffrn_orient_matrix_UB_33      -0.0347286000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.010
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10737
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0142P)²+5.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9603
_reflns_number_total             10737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02472d2.cif
_cod_data_source_block           tj-11
_cod_depositor_comments
'Adding full bibliography for 7705406--7705412.cif.'
_cod_original_cell_volume        4092.00(12)
_cod_database_code               7705407
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C44H39Cl2IrN2O5P2
_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.
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O4-N2 \\sim O3A-N2A \\sim O4A-N2A \\sim O3-N2 \\sim O5A-N2A \\sim O5-N2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim O3A \\sim O4 \\sim O4A \\sim O5 \\sim O5A \\sim N2 \\sim N2A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) = Uanis(N2A)
4. Others
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(N2)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(N2A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_date_sample_data_collection 2019-03-29
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.958
_oxdiff_exptl_absorpt_empirical_full_min 0.636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.30536(2) 0.60490(2) 0.23991(2) 0.01093(3) Uani 1 1 d . . . . .
P1 P 0.40285(6) 0.69713(3) 0.26489(4) 0.01173(13) Uani 1 1 d . . . . .
P2 P 0.22924(6) 0.50886(3) 0.21508(4) 0.01097(12) Uani 1 1 d . . . . .
O1 O 0.3366(2) 0.61779(9) 0.07585(11) 0.0274(5) Uani 1 1 d . . . . .
O2 O -0.0486(2) 0.64657(9) 0.36928(13) 0.0295(5) Uani 1 1 d . . . . .
H2 H -0.102300 0.619634 0.366366 0.044 Uiso 1 1 calc GR . . . .
O3 O -0.2852(9) 0.5868(4) 0.3689(6) 0.0381(16) Uani 0.565(13) 1 d D U P A 2
O3A O -0.371(2) 0.5064(11) 0.3296(17) 0.032(3) Uani 0.435(13) 1 d D U P A 1
O4 O -0.3643(18) 0.4987(9) 0.3386(12) 0.030(2) Uani 0.565(13) 1 d D U P A 2
O4A O -0.2512(12) 0.5774(6) 0.3786(8) 0.052(2) Uani 0.435(13) 1 d D U P A 1
O5 O -0.1603(6) 0.5154(3) 0.3459(6) 0.0607(18) Uani 0.565(13) 1 d D U P A 2
O5A O -0.1806(8) 0.5186(3) 0.2987(7) 0.047(2) Uani 0.435(13) 1 d D U P A 1
N1 N 0.2804(2) 0.59500(9) 0.35538(12) 0.0130(4) Uani 1 1 d . . . . .
N2 N -0.2722(11) 0.5346(7) 0.3455(12) 0.0334(8) Uani 0.565(13) 1 d D U P A 2
N2A N -0.2634(15) 0.5307(9) 0.3415(15) 0.0334(8) Uani 0.435(13) 1 d D U P A 1
C1 C 0.3266(3) 0.61278(11) 0.13951(16) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.3831(3) 0.57333(11) 0.40151(15) 0.0180(6) Uani 1 1 d . . . . .
H2A H 0.459009 0.564075 0.381042 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3781(3) 0.56459(12) 0.47824(16) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.449573 0.549187 0.508961 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2667(3) 0.57877(13) 0.50911(16) 0.0279(7) Uani 1 1 d . . . . .
H4 H 0.262199 0.573481 0.560890 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1627(3) 0.60081(12) 0.46227(16) 0.0243(6) Uani 1 1 d . . . . .
H5 H 0.086892 0.610900 0.482326 0.029 Uiso 1 1 calc R . . . .
C6 C 0.1700(3) 0.60815(11) 0.38496(15) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.0563(3) 0.62986(13) 0.33102(17) 0.0217(6) Uani 1 1 d . . . . .
H7A H 0.083156 0.663667 0.302720 0.026 Uiso 1 1 calc R . . . .
H7B H 0.028563 0.598641 0.294760 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4397(3) 0.71695(11) 0.36498(14) 0.0146(5) Uani 1 1 d . . . . .
C9 C 0.3386(3) 0.73532(12) 0.40445(15) 0.0196(6) Uani 1 1 d . . . . .
H9 H 0.254352 0.737358 0.379400 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3628(3) 0.75053(12) 0.48064(16) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.294923 0.762725 0.506796 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4878(3) 0.74761(13) 0.51789(16) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.504204 0.758625 0.568891 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5877(3) 0.72855(12) 0.48010(16) 0.0250(7) Uani 1 1 d . . . . .
H12 H 0.671408 0.726143 0.505829 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5649(3) 0.71277(11) 0.40340(15) 0.0185(6) Uani 1 1 d . . . . .
H13 H 0.632814 0.699517 0.378045 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3065(3) 0.76019(11) 0.22564(14) 0.0148(5) Uani 1 1 d . . . . .
C15 C 0.3346(3) 0.81810(12) 0.25138(16) 0.0202(6) Uani 1 1 d . . . . .
H15 H 0.404614 0.824949 0.288621 0.024 Uiso 1 1 calc R . . . .
C16 C 0.2592(3) 0.86512(12) 0.22182(17) 0.0244(6) Uani 1 1 d . . . . .
H16 H 0.279530 0.903621 0.238392 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1531(3) 0.85514(13) 0.16750(17) 0.0254(6) Uani 1 1 d . . . . .
H17 H 0.101257 0.886792 0.148393 0.030 Uiso 1 1 calc R . . . .
C18 C 0.1246(3) 0.79841(13) 0.14193(16) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.054012 0.791765 0.105064 0.029 Uiso 1 1 calc R . . . .
C19 C 0.2007(3) 0.75111(12) 0.17083(15) 0.0181(6) Uani 1 1 d . . . . .
H19 H 0.180613 0.712827 0.153290 0.022 Uiso 1 1 calc R . . . .
C20 C 0.5596(2) 0.70187(11) 0.22852(14) 0.0140(5) Uani 1 1 d . . . . .
C21 C 0.6198(3) 0.75568(13) 0.21623(15) 0.0200(6) Uani 1 1 d . . . . .
H21 H 0.578354 0.791284 0.224777 0.024 Uiso 1 1 calc R . . . .
C22 C 0.7417(3) 0.75636(14) 0.19121(17) 0.0258(7) Uani 1 1 d . . . . .
H22 H 0.781275 0.792401 0.182594 0.031 Uiso 1 1 calc R . . . .
C23 C 0.8039(3) 0.70358(15) 0.17915(17) 0.0286(7) Uani 1 1 d . . . . .
H23 H 0.885514 0.704210 0.162486 0.034 Uiso 1 1 calc R . . . .
C24 C 0.7460(3) 0.65011(15) 0.19164(19) 0.0310(7) Uani 1 1 d . . . . .
H24 H 0.788378 0.614622 0.183804 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6236(3) 0.64934(13) 0.21605(17) 0.0231(6) Uani 1 1 d . . . . .
H25 H 0.584229 0.613134 0.224111 0.028 Uiso 1 1 calc R . . . .
C26 C 0.2271(3) 0.46297(11) 0.29953(14) 0.0136(5) Uani 1 1 d . . . . .
C27 C 0.3326(3) 0.42713(11) 0.32546(16) 0.0194(6) Uani 1 1 d . . . . .
H27 H 0.400212 0.422652 0.295923 0.023 Uiso 1 1 calc R . . . .
C28 C 0.3381(3) 0.39797(12) 0.39501(17) 0.0258(7) Uani 1 1 d . . . . .
H28 H 0.407989 0.373308 0.411465 0.031 Uiso 1 1 calc R . . . .
C29 C 0.2392(3) 0.40584(13) 0.43959(17) 0.0286(7) Uani 1 1 d . . . . .
H29 H 0.243375 0.387064 0.486706 0.034 Uiso 1 1 calc R . . . .
C30 C 0.1345(3) 0.44138(13) 0.41458(16) 0.0269(7) Uani 1 1 d . . . . .
H30 H 0.068488 0.446587 0.445097 0.032 Uiso 1 1 calc R . . . .
C31 C 0.1264(3) 0.46951(12) 0.34426(15) 0.0192(6) Uani 1 1 d . . . . .
H31 H 0.054194 0.492579 0.327105 0.023 Uiso 1 1 calc R . . . .
C32 C 0.0692(2) 0.50355(11) 0.16134(15) 0.0146(5) Uani 1 1 d . . . . .
C33 C 0.0217(3) 0.55102(12) 0.11604(15) 0.0178(5) Uani 1 1 d . . . . .
H33 H 0.066200 0.586995 0.119261 0.021 Uiso 1 1 calc R . . . .
C34 C -0.0916(3) 0.54524(13) 0.06609(16) 0.0218(6) Uani 1 1 d . . . . .
H34 H -0.123334 0.577492 0.036526 0.026 Uiso 1 1 calc R . . . .
C35 C -0.1572(3) 0.49204(13) 0.06003(16) 0.0217(6) Uani 1 1 d . . . . .
H35 H -0.231217 0.487809 0.024950 0.026 Uiso 1 1 calc R . . . .
C36 C -0.1127(3) 0.44456(13) 0.10642(17) 0.0221(6) Uani 1 1 d . . . . .
H36 H -0.157829 0.408733 0.103091 0.027 Uiso 1 1 calc R . . . .
C37 C -0.0016(3) 0.45070(12) 0.15741(16) 0.0183(6) Uani 1 1 d . . . . .
H37 H 0.026462 0.419269 0.189490 0.022 Uiso 1 1 calc R . . . .
C38 C 0.3337(2) 0.46772(11) 0.15802(14) 0.0124(5) Uani 1 1 d . . . . .
C39 C 0.4655(3) 0.48075(12) 0.16807(17) 0.0216(6) Uani 1 1 d . . . . .
H39 H 0.496810 0.510823 0.201512 0.026 Uiso 1 1 calc R . . . .
C40 C 0.5507(3) 0.44940(14) 0.12877(18) 0.0278(7) Uani 1 1 d . . . . .
H40 H 0.638854 0.458414 0.135904 0.033 Uiso 1 1 calc R . . . .
C41 C 0.5049(3) 0.40471(13) 0.07892(17) 0.0267(7) Uani 1 1 d . . . . .
H41 H 0.562022 0.383847 0.052151 0.032 Uiso 1 1 calc R . . . .
C42 C 0.3739(3) 0.39107(13) 0.06895(16) 0.0257(7) Uani 1 1 d . . . . .
H42 H 0.342970 0.360878 0.035587 0.031 Uiso 1 1 calc R . . . .
C43 C 0.2886(3) 0.42226(12) 0.10849(15) 0.0180(5) Uani 1 1 d . . . . .
H43 H 0.200684 0.412723 0.101865 0.022 Uiso 1 1 calc R . . . .
Cl1 Cl -0.01029(8) 0.29467(3) 0.17431(5) 0.03067(17) Uani 1 1 d . . . . .
Cl2 Cl 0.05383(12) 0.30060(5) 0.01884(5) 0.0552(3) Uani 1 1 d . . . . .
C44 C 0.1059(3) 0.27777(15) 0.1134(2) 0.0339(8) Uani 1 1 d . . . . .
H44A H 0.121531 0.235248 0.114195 0.041 Uiso 1 1 calc R . . . .
H44B H 0.187011 0.297470 0.131589 0.041 Uiso 1 1 calc R . . . .
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 11 11 0.0553
13 -11 -11 0.0553
-5 -21 -15 0.1379
7 2 20 0.1554
2 31 2 0.1380
-13 0 13 0.0198
-1 -32 0 0.1172
0 20 -19 0.1119
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
P2 Ir1 P1 174.15(2) . . ?
N1 Ir1 P1 90.76(6) . . ?
N1 Ir1 P2 90.29(6) . . ?
C1 Ir1 P1 89.76(8) . . ?
C1 Ir1 P2 89.19(8) . . ?
C1 Ir1 N1 179.48(10) . . ?
C8 P1 Ir1 115.93(8) . . ?
C8 P1 C14 102.63(12) . . ?
C8 P1 C20 103.86(12) . . ?
C14 P1 Ir1 114.66(9) . . ?
C14 P1 C20 106.91(12) . . ?
C20 P1 Ir1 111.76(8) . . ?
C26 P2 Ir1 114.31(8) . . ?
C26 P2 C38 103.60(12) . . ?
C32 P2 Ir1 115.36(9) . . ?
C32 P2 C26 106.81(12) . . ?
C32 P2 C38 104.22(11) . . ?
C38 P2 Ir1 111.43(8) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Ir1 116.22(18) . . ?
C6 N1 Ir1 124.48(18) . . ?
C6 N1 C2 119.3(2) . . ?
O4 N2 O3 121.6(15) . . ?
O5 N2 O3 117.6(10) . . ?
O5 N2 O4 118.9(18) . . ?
O3A N2A O4A 120(2) . . ?
O5A N2A O3A 118(2) . . ?
O5A N2A O4A 118.4(16) . . ?
O1 C1 Ir1 178.3(3) . . ?
N1 C2 H2A 119.2 . . ?
N1 C2 C3 121.5(3) . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 120.5(3) . . ?
N1 C6 C7 117.5(2) . . ?
C5 C6 C7 121.9(3) . . ?
O2 C7 C6 112.1(2) . . ?
O2 C7 H7A 109.2 . . ?
O2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 P1 118.6(2) . . ?
C13 C8 P1 121.9(2) . . ?
C13 C8 C9 119.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.6(3) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 P1 121.3(2) . . ?
C19 C14 P1 120.0(2) . . ?
C19 C14 C15 118.7(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 122.9(2) . . ?
C25 C20 P1 118.1(2) . . ?
C25 C20 C21 118.9(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 120.8(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P2 120.7(2) . . ?
C27 C26 C31 119.3(2) . . ?
C31 C26 P2 119.5(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C33 C32 P2 119.2(2) . . ?
C33 C32 C37 118.7(2) . . ?
C37 C32 P2 121.7(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.7(3) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P2 117.8(2) . . ?
C39 C38 C43 119.1(2) . . ?
C43 C38 P2 123.1(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
Cl1 C44 Cl2 111.42(19) . . ?
Cl1 C44 H44A 109.3 . . ?
Cl1 C44 H44B 109.3 . . ?
Cl2 C44 H44A 109.3 . . ?
Cl2 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
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
Ir1 P1 2.3260(6) . ?
Ir1 P2 2.3229(6) . ?
Ir1 N1 2.101(2) . ?
Ir1 C1 1.824(3) . ?
P1 C8 1.819(3) . ?
P1 C14 1.822(3) . ?
P1 C20 1.824(3) . ?
P2 C26 1.817(3) . ?
P2 C32 1.811(3) . ?
P2 C38 1.822(3) . ?
O1 C1 1.148(3) . ?
O2 H2 0.8200 . ?
O2 C7 1.402(3) . ?
O3 N2 1.258(9) . ?
O3A N2A 1.237(12) . ?
O4 N2 1.244(10) . ?
O4A N2A 1.236(12) . ?
O5 N2 1.237(12) . ?
O5A N2A 1.243(13) . ?
N1 C2 1.350(3) . ?
N1 C6 1.350(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(4) . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.393(4) . ?
C8 C13 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(4) . ?
C14 C19 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(4) . ?
C20 C25 1.386(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(4) . ?
C26 C31 1.394(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(4) . ?
C32 C37 1.394(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(4) . ?
C38 C43 1.389(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(4) . ?
C43 H43 0.9300 . ?
Cl1 C44 1.754(3) . ?
Cl2 C44 1.768(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.9717 10.9714 10.9745 -0.7920 0.6062 0.1520
12.9717 -10.9714 -10.9745 0.7920 -0.6062 -0.1520
-4.9924 -20.9756 -14.9602 0.5541 0.2999 0.7593
6.9861 1.9998 19.9679 -0.0340 0.0169 -0.9914
1.9996 30.9633 1.9720 -0.7871 -0.5687 -0.1954
-12.9729 -0.1154 12.9804 -0.5146 0.8273 0.0976
-1.0017 -31.9615 0.0258 0.8248 0.5768 0.0852
0.0020 19.9796 -18.9872 -0.3520 -0.6804 0.6319
