#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:37:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705410.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_7705410
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'
_chemical_formula_sum            'C43 H37 Ir N2 O5 P2'
_chemical_formula_weight         915.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-24
_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                108.010(3)
_cell_angle_beta                 95.694(2)
_cell_angle_gamma                94.789(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8794(3)
_cell_length_b                   11.2620(3)
_cell_length_c                   17.7625(5)
_cell_measurement_reflns_used    11557
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.5020
_cell_measurement_theta_min      2.9990
_cell_volume                     1856.52(10)
_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 0.900
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  56.00   1.00   25.00    --   17.49 -99.00  90.00   76
  2  ω      1.00  85.00   1.00   25.00    --   17.49  57.00 -90.00   84
  3  ω     -9.00  85.00   1.00   25.00    --   17.49  77.00-150.00   94
  4  ω     -9.00  85.00   1.00   25.00    --   17.49  77.00 -30.00   94
  5  ω      1.00  85.00   1.00   25.00    --   17.49  57.00-180.00   84
  6  ω    -34.00  50.00   1.00   25.00    --  -17.73  57.00  30.00   84
  7  ω    -85.00  -1.00   1.00   25.00    --  -17.73 -57.00 -90.00   84
  8  ω     34.00  90.00   1.00   25.00    --   17.49-178.00  30.00   56
  9  ω      1.00  79.00   1.00   25.00    --   17.49  57.00  90.00   78
 10  ω    -50.00  34.00   1.00   25.00    --   17.49 -57.00-150.00   84
;
_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      0.0061444000
_diffrn_orient_matrix_UB_12      0.0663274000
_diffrn_orient_matrix_UB_13      0.0173901000
_diffrn_orient_matrix_UB_21      -0.0410200000
_diffrn_orient_matrix_UB_22      -0.0069414000
_diffrn_orient_matrix_UB_23      0.0293090000
_diffrn_orient_matrix_UB_31      0.0596858000
_diffrn_orient_matrix_UB_32      -0.0017984000
_diffrn_orient_matrix_UB_33      0.0251578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.866
_diffrn_reflns_theta_min         2.273
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.370
_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    1.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0433
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8382
_reflns_number_total             9628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02472d2.cif
_cod_data_source_block           tj-18
_cod_depositor_comments
'Adding full bibliography for 7705406--7705412.cif.'
_cod_database_code               7705410
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C43H37IrN2O5P2
_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 99.95
_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.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C6(H6), 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)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_date_sample_data_collection 2019-05-23
_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 2.088
_oxdiff_exptl_absorpt_empirical_full_min 0.404
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.29237(2) 0.34105(2) 0.77849(2) 0.00848(5) Uani 1 1 d . . . . .
P1 P 0.28139(10) 0.23598(10) 0.87238(6) 0.0110(2) Uani 1 1 d . . . . .
P2 P 0.28815(10) 0.45349(10) 0.68849(6) 0.0101(2) Uani 1 1 d . . . . .
O1 O 0.2719(3) 0.5870(3) 0.89895(18) 0.0251(8) Uani 1 1 d . . . . .
O2 O 0.1405(3) -0.2421(3) 0.51314(17) 0.0211(7) Uani 1 1 d . . . . .
H2 H 0.169925 -0.241924 0.471606 0.032 Uiso 1 1 calc GR . . . .
N1 N 0.3164(3) 0.1757(3) 0.68819(19) 0.0107(7) Uani 1 1 d . . . . .
C1 C 0.2783(4) 0.4898(4) 0.8532(2) 0.0131(9) Uani 1 1 d . . . . .
C2 C 0.4408(4) 0.1604(4) 0.6630(2) 0.0111(8) Uani 1 1 d . . . . .
H2A H 0.513203 0.223604 0.686589 0.013 Uiso 1 1 calc R . . . .
C3 C 0.4637(4) 0.0547(4) 0.6038(2) 0.0142(9) Uani 1 1 d . . . . .
H3 H 0.550202 0.046785 0.587749 0.017 Uiso 1 1 calc R . . . .
C4 C 0.3567(4) -0.0395(4) 0.5685(2) 0.0144(9) Uani 1 1 d . . . . .
H4 H 0.371067 -0.112702 0.529513 0.017 Uiso 1 1 calc R . . . .
C5 C 0.2275(4) -0.0241(4) 0.5916(2) 0.0119(9) Uani 1 1 d . . . . .
C6 C 0.2129(4) 0.0849(4) 0.6511(2) 0.0106(8) Uani 1 1 d . . . . .
H6 H 0.126287 0.096022 0.666479 0.013 Uiso 1 1 calc R . . . .
C7 C 0.1059(4) -0.1216(4) 0.5528(3) 0.0189(10) Uani 1 1 d . . . . .
H7A H 0.049649 -0.127957 0.593440 0.023 Uiso 1 1 calc R . . . .
H7B H 0.051304 -0.093397 0.514637 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4428(4) 0.1953(4) 0.9101(2) 0.0117(9) Uani 1 1 d . . . . .
C9 C 0.5522(4) 0.1845(4) 0.8658(3) 0.0159(9) Uani 1 1 d . . . . .
H9 H 0.542005 0.197506 0.816402 0.019 Uiso 1 1 calc R . . . .
C10 C 0.6763(4) 0.1546(4) 0.8943(3) 0.0193(10) Uani 1 1 d . . . . .
H10 H 0.748789 0.147937 0.864199 0.023 Uiso 1 1 calc R . . . .
C11 C 0.6918(4) 0.1348(4) 0.9671(3) 0.0217(11) Uani 1 1 d . . . . .
H11 H 0.774912 0.114555 0.986221 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5838(4) 0.1450(4) 1.0121(3) 0.0225(11) Uani 1 1 d . . . . .
H12 H 0.594504 0.131450 1.061287 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4598(4) 0.1753(4) 0.9838(2) 0.0166(9) Uani 1 1 d . . . . .
H13 H 0.387666 0.182366 1.014250 0.020 Uiso 1 1 calc R . . . .
C14 C 0.2206(4) 0.3288(4) 0.9638(2) 0.0138(9) Uani 1 1 d . . . . .
C15 C 0.3055(5) 0.4300(4) 1.0169(3) 0.0247(11) Uani 1 1 d . . . . .
H15 H 0.395159 0.445504 1.007490 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2609(5) 0.5082(4) 1.0831(3) 0.0258(11) Uani 1 1 d . . . . .
H16 H 0.319729 0.576191 1.117634 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1297(5) 0.4860(5) 1.0984(3) 0.0330(13) Uani 1 1 d . . . . .
H17 H 0.098725 0.539694 1.142811 0.040 Uiso 1 1 calc R . . . .
C18 C 0.0439(5) 0.3842(6) 1.0481(3) 0.0461(16) Uani 1 1 d . . . . .
H18 H -0.044419 0.368060 1.059401 0.055 Uiso 1 1 calc R . . . .
C19 C 0.0878(5) 0.3049(5) 0.9804(3) 0.0303(12) Uani 1 1 d . . . . .
H19 H 0.028970 0.236337 0.946375 0.036 Uiso 1 1 calc R . . . .
C20 C 0.1645(4) 0.0907(4) 0.8375(2) 0.0127(9) Uani 1 1 d . . . . .
C21 C 0.0356(4) 0.0914(4) 0.7990(2) 0.0155(9) Uani 1 1 d . . . . .
H21 H 0.010729 0.165067 0.791359 0.019 Uiso 1 1 calc R . . . .
C22 C -0.0560(4) -0.0172(4) 0.7720(3) 0.0203(10) Uani 1 1 d . . . . .
H22 H -0.142617 -0.015842 0.746699 0.024 Uiso 1 1 calc R . . . .
C23 C -0.0201(5) -0.1274(4) 0.7823(3) 0.0254(11) Uani 1 1 d . . . . .
H23 H -0.082180 -0.200211 0.763659 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1086(5) -0.1296(4) 0.8205(3) 0.0252(11) Uani 1 1 d . . . . .
H24 H 0.133292 -0.203533 0.827938 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2006(4) -0.0201(4) 0.8477(3) 0.0197(10) Uani 1 1 d . . . . .
H25 H 0.287260 -0.021309 0.872957 0.024 Uiso 1 1 calc R . . . .
C26 C 0.4077(4) 0.5976(4) 0.7271(2) 0.0113(8) Uani 1 1 d . . . . .
C27 C 0.5342(4) 0.5910(4) 0.7676(3) 0.0176(10) Uani 1 1 d . . . . .
H27 H 0.555080 0.514414 0.772445 0.021 Uiso 1 1 calc R . . . .
C28 C 0.6286(4) 0.6969(4) 0.8005(3) 0.0216(10) Uani 1 1 d . . . . .
H28 H 0.712700 0.691246 0.826866 0.026 Uiso 1 1 calc R . . . .
C29 C 0.5979(4) 0.8111(4) 0.7941(2) 0.0183(10) Uani 1 1 d . . . . .
H29 H 0.661502 0.882317 0.816240 0.022 Uiso 1 1 calc R . . . .
C30 C 0.4732(4) 0.8197(4) 0.7549(3) 0.0190(10) Uani 1 1 d . . . . .
H30 H 0.452371 0.896969 0.751452 0.023 Uiso 1 1 calc R . . . .
C31 C 0.3787(4) 0.7135(4) 0.7208(3) 0.0160(9) Uani 1 1 d . . . . .
H31 H 0.295646 0.719533 0.693438 0.019 Uiso 1 1 calc R . . . .
C32 C 0.1205(4) 0.4992(4) 0.6671(2) 0.0116(9) Uani 1 1 d . . . . .
C33 C 0.0942(4) 0.5568(4) 0.6085(2) 0.0140(9) Uani 1 1 d . . . . .
H33 H 0.163338 0.572140 0.579567 0.017 Uiso 1 1 calc R . . . .
C34 C -0.0334(4) 0.5905(4) 0.5939(2) 0.0154(9) Uani 1 1 d . . . . .
H34 H -0.049760 0.630147 0.555696 0.019 Uiso 1 1 calc R . . . .
C35 C -0.1385(4) 0.5663(4) 0.6354(2) 0.0159(9) Uani 1 1 d . . . . .
H35 H -0.224929 0.589008 0.624644 0.019 Uiso 1 1 calc R . . . .
C36 C -0.1145(4) 0.5085(4) 0.6924(3) 0.0168(9) Uani 1 1 d . . . . .
H36 H -0.184997 0.491453 0.719897 0.020 Uiso 1 1 calc R . . . .
C37 C 0.0148(4) 0.4755(4) 0.7090(2) 0.0123(9) Uani 1 1 d . . . . .
H37 H 0.030913 0.437466 0.748115 0.015 Uiso 1 1 calc R . . . .
C38 C 0.3314(4) 0.3724(4) 0.5902(2) 0.0131(9) Uani 1 1 d . . . . .
C39 C 0.4582(4) 0.3985(4) 0.5667(3) 0.0161(9) Uani 1 1 d . . . . .
H39 H 0.522697 0.461739 0.601059 0.019 Uiso 1 1 calc R . . . .
C40 C 0.4879(5) 0.3298(4) 0.4919(3) 0.0234(11) Uani 1 1 d . . . . .
H40 H 0.571953 0.347861 0.475979 0.028 Uiso 1 1 calc R . . . .
C41 C 0.3929(4) 0.2345(4) 0.4411(3) 0.0206(10) Uani 1 1 d . . . . .
H41 H 0.413122 0.188920 0.390990 0.025 Uiso 1 1 calc R . . . .
C42 C 0.2679(4) 0.2067(4) 0.4645(3) 0.0205(10) Uani 1 1 d . . . . .
H42 H 0.204772 0.141619 0.430599 0.025 Uiso 1 1 calc R . . . .
C43 C 0.2372(4) 0.2760(4) 0.5381(2) 0.0161(9) Uani 1 1 d . . . . .
H43 H 0.152500 0.257995 0.553327 0.019 Uiso 1 1 calc R . . . .
O3 O 0.2720(3) -0.2464(3) 0.38035(17) 0.0185(7) Uani 1 1 d . . . . .
O4 O 0.1059(3) -0.1421(3) 0.36089(19) 0.0366(9) Uani 1 1 d . . . . .
O5 O 0.2180(3) -0.2303(3) 0.26279(18) 0.0299(8) Uani 1 1 d . . . . .
N2 N 0.1987(4) -0.2057(3) 0.3343(2) 0.0202(8) Uani 1 1 d . . . . .
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'
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
1 6 -25 0.0553
13 2 -12 0.1112
-1 -14 -4 0.0059
1 14 4 0.0129
-14 0 5 0.1021
6 -6 22 0.0940
-7 -5 22 0.0977
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 175.41(4) . . ?
N1 Ir1 P1 92.04(9) . . ?
N1 Ir1 P2 91.14(9) . . ?
C1 Ir1 P1 91.26(13) . . ?
C1 Ir1 P2 85.69(13) . . ?
C1 Ir1 N1 176.18(15) . . ?
C8 P1 Ir1 116.11(14) . . ?
C8 P1 C14 102.43(19) . . ?
C8 P1 C20 105.93(18) . . ?
C14 P1 Ir1 112.91(13) . . ?
C20 P1 Ir1 113.67(13) . . ?
C20 P1 C14 104.53(19) . . ?
C26 P2 Ir1 110.89(13) . . ?
C32 P2 Ir1 112.91(14) . . ?
C32 P2 C26 107.01(18) . . ?
C32 P2 C38 103.33(18) . . ?
C38 P2 Ir1 116.20(13) . . ?
C38 P2 C26 105.74(19) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Ir1 119.2(3) . . ?
C6 N1 Ir1 123.3(2) . . ?
C6 N1 C2 117.4(3) . . ?
O1 C1 Ir1 177.2(4) . . ?
N1 C2 H2A 118.8 . . ?
N1 C2 C3 122.3(4) . . ?
C3 C2 H2A 118.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C7 121.7(4) . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C7 120.5(4) . . ?
N1 C6 C5 123.8(4) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O2 C7 C5 114.2(3) . . ?
O2 C7 H7A 108.7 . . ?
O2 C7 H7B 108.7 . . ?
C5 C7 H7A 108.7 . . ?
C5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 P1 120.3(3) . . ?
C9 C8 C13 118.8(4) . . ?
C13 C8 P1 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 119.6(3) . . ?
C15 C14 C19 118.2(4) . . ?
C19 C14 P1 122.1(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 P1 118.6(3) . . ?
C25 C20 P1 122.2(3) . . ?
C25 C20 C21 119.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 120.8(4) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P2 117.3(3) . . ?
C31 C26 P2 124.1(3) . . ?
C31 C26 C27 118.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 P2 121.3(3) . . ?
C37 C32 P2 119.7(3) . . ?
C37 C32 C33 119.0(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P2 122.4(3) . . ?
C43 C38 P2 118.5(3) . . ?
C43 C38 C39 119.0(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.9(4) . . ?
C42 C43 H43 119.5 . . ?
O4 N2 O3 118.9(4) . . ?
O4 N2 O5 121.1(4) . . ?
O5 N2 O3 120.0(4) . . ?
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 2.3298(11) . ?
Ir1 P2 2.3256(10) . ?
Ir1 N1 2.097(3) . ?
Ir1 C1 1.813(4) . ?
P1 C8 1.817(4) . ?
P1 C14 1.826(4) . ?
P1 C20 1.820(4) . ?
P2 C26 1.825(4) . ?
P2 C32 1.814(4) . ?
P2 C38 1.815(4) . ?
O1 C1 1.155(5) . ?
O2 H2 0.8200 . ?
O2 C7 1.410(5) . ?
N1 C2 1.355(5) . ?
N1 C6 1.342(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(5) . ?
C5 C6 1.380(5) . ?
C5 C7 1.507(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.390(5) . ?
C8 C13 1.393(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(6) . ?
C14 C19 1.396(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(5) . ?
C20 C25 1.384(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.399(5) . ?
C26 C31 1.394(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(5) . ?
C32 C37 1.395(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(5) . ?
C38 C43 1.392(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9300 . ?
O3 N2 1.254(4) . ?
O4 N2 1.250(4) . ?
O5 N2 1.252(4) . ?
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
1.0000 6.0000 -25.0001 -0.0306 -0.8154 -0.5801
13.0000 2.0000 -12.0000 0.0039 -0.8989 0.4704
-1.0000 -14.0000 -4.0002 -1.0043 0.0210 -0.1351
1.0000 14.0000 4.0002 1.0043 -0.0210 0.1351
-14.0000 -0.0000 5.0000 0.0009 0.7208 -0.7098
6.0000 -6.0000 22.0001 0.0215 0.4403 0.9224
-7.0000 -5.0000 22.0001 0.0079 0.9666 0.1447
