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#$Date: 2025-07-06 20:14:16 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718056.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_7718056
loop_
_publ_author_name
'Alrais, Lujain'
'Dutta, Indranil'
'Hengne, Amol'
'Chakraborty, Priyanka'
'Abou-Hamad, Edy'
'Xi, Shibo'
'Rahman, Mohammad Misbahur'
'Zhang, Jia'
'Chen, Benjamin W. J.'
'Basset, Jean-Marie'
'Huang, Kuo-Wei'
_publ_section_title
;
 A picolinamide iridium catalyst immobilized on an aluminum-hydride anchor
 for the selective dehydrogenation of neat formic acid.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5119
_journal_page_last               5127
_journal_paper_doi               10.1039/d4dt03521f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C20 H31 Cl Ir N4 O), C H2 Cl2, 2(F6 P)'
_chemical_formula_sum            'C41 H64 Cl4 F12 Ir2 N8 O2 P2'
_chemical_formula_weight         1517.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-22 deposited with the CCDC.	2025-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.759(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0034(11)
_cell_length_b                   12.3704(9)
_cell_length_c                   30.741(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.41
_cell_measurement_theta_min      2.20
_cell_volume                     5306.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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_temperature      120.01
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            61501
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.449
_diffrn_reflns_theta_min         2.116
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.358
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.3341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         9.259
_refine_diff_density_min         -6.423
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.665
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         25497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.665
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.1065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.2938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17524
_reflns_number_total             25497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03521f2.cif
_cod_data_source_block           Ir
_cod_depositor_comments          'Adding full bibliography for 7718056.cif.'
_cod_original_cell_volume        5306.9(7)
_cod_database_code               7718056
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.446
_shelx_estimated_absorpt_t_min   0.385
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C29(H29A,H29B), C30(H30A,H30B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C21(H21), C22(H22), C24(H24)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), N4(H4A,H4B,H4C),
  C01P(H01A,H01B,H01C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), N8(H8A,
 H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_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
C1 C 0.5018(7) 0.3060(8) 0.4092(4) 0.029(2) Uani 1 1 d . . . . .
H1 H 0.487530 0.266719 0.434439 0.034 Uiso 1 1 calc R . . . .
C2 C 0.4254(7) 0.3494(8) 0.3843(4) 0.028(2) Uani 1 1 d . . . . .
H2 H 0.361824 0.341517 0.392417 0.033 Uiso 1 1 calc R . . . .
C3 C 0.4447(6) 0.4061(8) 0.3461(3) 0.0229(17) Uani 1 1 d . . . . .
C4 C 0.5420(7) 0.4109(8) 0.3357(3) 0.0238(18) Uani 1 1 d . . . . .
H4 H 0.558305 0.444679 0.309541 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6119(6) 0.3656(7) 0.3642(3) 0.0215(17) Uani 1 1 d . . . . .
C6 C 0.3880(8) 0.5127(13) 0.2810(4) 0.043(3) Uani 1 1 d . . . . .
H6A H 0.376680 0.589342 0.286786 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.343391 0.488269 0.256762 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.453988 0.502812 0.273398 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.2761(8) 0.4476(11) 0.3331(4) 0.039(3) Uani 1 1 d . . . . .
H7A H 0.254383 0.372573 0.334921 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.233691 0.486763 0.311548 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.274564 0.482292 0.361699 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.7153(6) 0.3711(7) 0.3566(3) 0.0200(16) Uani 1 1 d . . . . .
C9 C 0.8742(6) 0.3327(8) 0.3849(3) 0.0240(18) Uani 1 1 d . . . . .
H9A H 0.908311 0.355521 0.412929 0.029 Uiso 1 1 calc R . . . .
H9B H 0.887343 0.386968 0.362528 0.029 Uiso 1 1 calc R . . . .
C10 C 0.9124(7) 0.2236(8) 0.3719(3) 0.0238(18) Uani 1 1 d . . . . .
H10A H 0.982746 0.227908 0.370634 0.029 Uiso 1 1 calc R . . . .
H10B H 0.898877 0.168744 0.393978 0.029 Uiso 1 1 calc R . . . .
C11 C 0.7868(7) 0.3182(8) 0.4964(3) 0.0251(18) Uani 1 1 d . . . . .
C12 C 0.8149(7) 0.2067(9) 0.4917(3) 0.0267(19) Uani 1 1 d . . . . .
C13 C 0.7296(7) 0.1413(9) 0.4963(3) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6514(8) 0.2157(9) 0.5012(4) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.6872(8) 0.3251(9) 0.5005(4) 0.028(2) Uani 1 1 d . . . . .
C16 C 0.8538(9) 0.4145(10) 0.4980(4) 0.036(3) Uani 1 1 d . . . . .
H16A H 0.908740 0.398328 0.481366 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.876325 0.429748 0.528449 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.819616 0.477649 0.485370 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.9144(8) 0.1652(11) 0.4885(4) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.911662 0.089415 0.479161 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.950747 0.170695 0.517046 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.946048 0.208281 0.467101 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.7215(8) 0.0214(9) 0.4956(4) 0.032(2) Uani 1 1 d . . . . .
H18A H 0.656209 0.000593 0.484997 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.736135 -0.006834 0.525229 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.766998 -0.008613 0.476263 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.5531(8) 0.1786(11) 0.5104(5) 0.041(3) Uani 1 1 d . . . . .
H19A H 0.509017 0.240295 0.508348 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.555381 0.147853 0.539820 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.530726 0.123577 0.488995 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.6307(10) 0.4247(10) 0.5069(4) 0.039(3) Uani 1 1 d . . . . .
H20A H 0.666918 0.487913 0.498244 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.618351 0.431103 0.537656 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.569692 0.420794 0.488861 0.059 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.69639(16) 0.09876(18) 0.38849(8) 0.0237(4) Uani 1 1 d . . . . .
Ir2 Ir 0.70839(3) 0.24941(3) 0.43929(2) 0.02133(9) Uani 1 1 d . . . . .
N1 N 0.5942(5) 0.3133(6) 0.4017(3) 0.0223(16) Uani 1 1 d . . . . .
N2 N 0.3729(6) 0.4495(8) 0.3200(3) 0.0305(19) Uani 1 1 d . . . . .
N3 N 0.7724(5) 0.3296(7) 0.3896(3) 0.0222(15) Uani 1 1 d . . . . .
N4 N 0.8667(6) 0.1904(6) 0.3283(3) 0.0264(17) Uani 1 1 d . . . . .
H4A H 0.875644 0.243099 0.308429 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.802844 0.180060 0.330194 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.893784 0.127776 0.319854 0.032 Uiso 1 1 calc GR . . . .
O1 O 0.7425(5) 0.4129(6) 0.3220(3) 0.0282(15) Uani 1 1 d . . . . .
C01P C 0.4288(10) 0.4626(10) 0.0952(4) 0.037(3) Uani 1 1 d . . . . .
H01A H 0.403149 0.491512 0.121486 0.056 Uiso 1 1 calc GR . . . .
H01B H 0.378101 0.461763 0.071169 0.056 Uiso 1 1 calc GR . . . .
H01C H 0.481762 0.508247 0.087159 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.3769(7) 0.2398(7) 0.2310(3) 0.0219(17) Uani 1 1 d . . . . .
H21 H 0.332408 0.274384 0.210492 0.026 Uiso 1 1 calc R . . . .
C22 C 0.3435(7) 0.1955(8) 0.2674(4) 0.0249(19) Uani 1 1 d . . . . .
H22 H 0.276865 0.197420 0.271112 0.030 Uiso 1 1 calc R . . . .
C23 C 0.4080(7) 0.1462(7) 0.3002(3) 0.0220(17) Uani 1 1 d . . . . .
C24 C 0.5056(7) 0.1506(7) 0.2922(3) 0.0229(17) Uani 1 1 d . . . . .
H24 H 0.552603 0.123301 0.313394 0.027 Uiso 1 1 calc R . . . .
C25 C 0.5335(6) 0.1937(6) 0.2543(3) 0.0170(15) Uani 1 1 d . . . . .
C26 C 0.2705(8) 0.0928(12) 0.3404(4) 0.039(3) Uani 1 1 d . . . . .
H26A H 0.245180 0.163681 0.347792 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.259722 0.041108 0.363628 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.237767 0.067577 0.312825 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.4389(9) 0.0437(12) 0.3690(4) 0.040(3) Uani 1 1 d . . . . .
H27A H 0.453391 -0.028351 0.358010 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.406776 0.036725 0.395953 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.498587 0.084448 0.374843 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.6356(6) 0.1996(7) 0.2447(3) 0.0206(16) Uani 1 1 d . . . . .
C29 C 0.7467(7) 0.2688(8) 0.1971(4) 0.0254(19) Uani 1 1 d . . . . .
H29A H 0.757294 0.232912 0.169149 0.031 Uiso 1 1 calc R . . . .
H29B H 0.790881 0.236079 0.220261 0.031 Uiso 1 1 calc R . . . .
C30 C 0.7682(7) 0.3901(8) 0.1937(3) 0.0243(18) Uani 1 1 d . . . . .
H30A H 0.835838 0.400094 0.187364 0.029 Uiso 1 1 calc R . . . .
H30B H 0.726915 0.421706 0.169262 0.029 Uiso 1 1 calc R . . . .
C31 C 0.4637(7) 0.3519(8) 0.1036(3) 0.0231(17) Uani 1 1 d . . . . .
C32 C 0.5609(7) 0.3135(8) 0.1000(3) 0.0226(17) Uani 1 1 d . . . . .
C33 C 0.5619(7) 0.1982(7) 0.1091(3) 0.0212(16) Uani 1 1 d . . . . .
C34 C 0.4718(7) 0.1675(8) 0.1222(3) 0.0234(17) Uani 1 1 d . . . . .
C35 C 0.4074(7) 0.2615(9) 0.1166(4) 0.028(2) Uani 1 1 d . . . . .
C36 C 0.3010(8) 0.2671(12) 0.1215(4) 0.038(3) Uani 1 1 d . . . . .
H36A H 0.281946 0.205257 0.138686 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.265914 0.265330 0.092553 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.286259 0.334386 0.136363 0.058 Uiso 1 1 calc GR . . . .
C37 C 0.4421(8) 0.0545(11) 0.1337(4) 0.039(3) Uani 1 1 d . . . . .
H37A H 0.492916 0.021027 0.152989 0.058 Uiso 1 1 calc GR . . . .
H37B H 0.431125 0.011546 0.106965 0.058 Uiso 1 1 calc GR . . . .
H37C H 0.382926 0.057628 0.148588 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.6455(7) 0.1241(9) 0.1059(4) 0.029(2) Uani 1 1 d . . . . .
H38A H 0.705235 0.164554 0.112234 0.043 Uiso 1 1 calc GR . . . .
H38B H 0.643756 0.093988 0.076372 0.043 Uiso 1 1 calc GR . . . .
H38C H 0.642338 0.065193 0.127067 0.043 Uiso 1 1 calc GR . . . .
C39 C 0.6388(7) 0.3761(9) 0.0806(4) 0.0278(19) Uani 1 1 d . . . . .
H39A H 0.633210 0.452832 0.087875 0.042 Uiso 1 1 calc GR . . . .
H39B H 0.632749 0.367371 0.048777 0.042 Uiso 1 1 calc GR . . . .
H39C H 0.701450 0.348972 0.092393 0.042 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.53348(16) 0.46861(18) 0.19897(8) 0.0242(4) Uani 1 1 d . . . . .
Ir1 Ir 0.52725(2) 0.28968(3) 0.16601(2) 0.01819(8) Uani 1 1 d . . . . .
N5 N 0.4706(6) 0.2370(6) 0.2226(3) 0.0210(15) Uani 1 1 d . . . . .
N6 N 0.3750(6) 0.1019(8) 0.3356(3) 0.0293(18) Uani 1 1 d . . . . .
N7 N 0.6479(5) 0.2518(7) 0.2073(3) 0.0187(13) Uani 1 1 d . . . . .
N8 N 0.7514(7) 0.4462(7) 0.2342(3) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.767789 0.517027 0.231900 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.787566 0.415387 0.256799 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.688288 0.441126 0.238964 0.040 Uiso 1 1 calc GR . . . .
O2 O 0.7005(5) 0.1612(6) 0.2712(2) 0.0232(13) Uani 1 1 d . . . . .
C40 C -0.0482(11) 0.1917(14) 0.1285(5) 0.052(4) Uani 1 1 d . . . . .
H40A H -0.076011 0.118181 0.126251 0.063 Uiso 1 1 calc R . . . .
H40B H -0.054533 0.218275 0.158532 0.063 Uiso 1 1 calc R . . . .
Cl3 Cl -0.1068(5) 0.2681(14) 0.0952(3) 0.283(10) Uani 1 1 d . . . . .
Cl4 Cl 0.0764(3) 0.1845(5) 0.11943(16) 0.0703(14) Uani 1 1 d . . . . .
F1 F 0.3657(5) 0.6725(6) 0.0337(3) 0.0446(18) Uani 1 1 d . . . . .
F2 F 0.2876(8) 0.8087(9) -0.0024(3) 0.067(3) Uani 1 1 d . . . . .
F3 F 0.2689(6) 0.8911(6) 0.0605(3) 0.048(2) Uani 1 1 d . . . . .
F4 F 0.3486(8) 0.7567(8) 0.0968(3) 0.061(3) Uani 1 1 d . . . . .
F5 F 0.2185(6) 0.7203(7) 0.0514(3) 0.052(2) Uani 1 1 d . . . . .
F6 F 0.4169(5) 0.8430(7) 0.0431(3) 0.053(2) Uani 1 1 d . . . . .
P1 P 0.3174(2) 0.7812(2) 0.04705(10) 0.0276(5) Uani 1 1 d . . . . .
F7 F 0.9389(5) 0.3743(8) 0.2743(3) 0.052(2) Uani 1 1 d . . . . .
F8 F 1.0699(7) 0.2825(9) 0.3008(3) 0.064(3) Uani 1 1 d . . . . .
F9 F 1.1300(6) 0.2871(9) 0.2346(4) 0.063(3) Uani 1 1 d . . . . .
F10 F 0.9967(5) 0.3801(7) 0.2082(2) 0.0462(19) Uani 1 1 d . . . . .
F11 F 0.9800(6) 0.2207(7) 0.2417(3) 0.055(2) Uani 1 1 d . . . . .
F12 F 1.0873(6) 0.4438(7) 0.2657(3) 0.052(2) Uani 1 1 d . . . . .
P2 P 1.0356(2) 0.3311(3) 0.25397(10) 0.0317(6) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_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
C2 C1 H1 116.6 . . ?
N1 C1 H1 116.6 . . ?
N1 C1 C2 126.7(10) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.7(9) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 117.3(8) . . ?
N2 C3 C2 120.6(9) . . ?
N2 C3 C4 122.0(9) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C8 122.1(9) . . ?
N1 C5 C4 124.2(9) . . ?
N1 C5 C8 113.7(8) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
N3 C8 C5 113.1(8) . . ?
O1 C8 C5 120.8(8) . . ?
O1 C8 N3 126.1(8) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
N3 C9 C10 112.0(8) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N4 C10 C9 110.3(7) . . ?
N4 C10 H10A 109.6 . . ?
N4 C10 H10B 109.6 . . ?
C12 C11 C16 125.5(10) . . ?
C12 C11 Ir2 70.6(6) . . ?
C15 C11 C12 110.2(9) . . ?
C15 C11 C16 124.3(10) . . ?
C15 C11 Ir2 70.0(6) . . ?
C16 C11 Ir2 127.4(8) . . ?
C11 C12 C13 106.7(9) . . ?
C11 C12 C17 126.7(10) . . ?
C11 C12 Ir2 70.4(6) . . ?
C13 C12 C17 126.2(11) . . ?
C13 C12 Ir2 71.8(6) . . ?
C17 C12 Ir2 128.4(7) . . ?
C12 C13 C18 127.8(10) . . ?
C12 C13 Ir2 69.2(6) . . ?
C14 C13 C12 106.9(10) . . ?
C14 C13 C18 125.3(10) . . ?
C14 C13 Ir2 69.1(6) . . ?
C18 C13 Ir2 126.1(8) . . ?
C13 C14 C19 122.6(11) . . ?
C13 C14 Ir2 72.2(6) . . ?
C15 C14 C13 109.1(10) . . ?
C15 C14 C19 127.9(10) . . ?
C15 C14 Ir2 69.7(6) . . ?
C19 C14 Ir2 129.5(9) . . ?
C11 C15 C14 107.0(9) . . ?
C11 C15 C20 127.0(11) . . ?
C11 C15 Ir2 71.7(6) . . ?
C14 C15 C20 125.9(10) . . ?
C14 C15 Ir2 71.2(6) . . ?
C20 C15 Ir2 126.3(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 Ir2 C12 38.9(4) . . ?
C11 Ir2 C13 64.5(4) . . ?
C11 Ir2 Cl1 145.7(3) . . ?
C12 Ir2 C13 39.0(4) . . ?
C12 Ir2 Cl1 107.3(3) . . ?
C13 Ir2 Cl1 92.5(3) . . ?
C14 Ir2 C11 64.1(4) . . ?
C14 Ir2 C12 65.2(4) . . ?
C14 Ir2 C13 38.7(4) . . ?
C14 Ir2 Cl1 114.0(3) . . ?
C15 Ir2 C11 38.3(4) . . ?
C15 Ir2 C12 65.9(4) . . ?
C15 Ir2 C13 65.6(4) . . ?
C15 Ir2 C14 39.2(4) . . ?
C15 Ir2 Cl1 153.2(3) . . ?
N1 Ir2 C11 128.6(4) . . ?
N1 Ir2 C12 165.5(4) . . ?
N1 Ir2 C13 136.7(4) . . ?
N1 Ir2 C14 104.0(4) . . ?
N1 Ir2 C15 99.6(4) . . ?
N1 Ir2 Cl1 85.7(3) . . ?
N1 Ir2 N3 76.5(3) . . ?
N3 Ir2 C11 100.7(4) . . ?
N3 Ir2 C12 110.4(4) . . ?
N3 Ir2 C13 146.4(3) . . ?
N3 Ir2 C14 161.4(4) . . ?
N3 Ir2 C15 122.3(4) . . ?
N3 Ir2 Cl1 84.6(2) . . ?
C1 N1 C5 115.1(8) . . ?
C1 N1 Ir2 126.7(7) . . ?
C5 N1 Ir2 118.1(6) . . ?
C3 N2 C6 123.4(9) . . ?
C3 N2 C7 120.0(10) . . ?
C7 N2 C6 116.1(9) . . ?
C8 N3 C9 116.5(8) . . ?
C8 N3 Ir2 118.1(6) . . ?
C9 N3 Ir2 125.0(7) . . ?
C10 N4 H4A 109.5 . . ?
C10 N4 H4B 109.5 . . ?
C10 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01C 109.5 . . ?
H01B C01P H01C 109.5 . . ?
C31 C01P H01A 109.5 . . ?
C31 C01P H01B 109.5 . . ?
C31 C01P H01C 109.5 . . ?
C22 C21 H21 118.4 . . ?
N5 C21 H21 118.4 . . ?
N5 C21 C22 123.2(9) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(9) . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 115.1(9) . . ?
N6 C23 C22 120.6(9) . . ?
N6 C23 C24 124.3(9) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(9) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C28 122.5(8) . . ?
C24 C25 N5 123.1(8) . . ?
N5 C25 C28 114.4(8) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
N7 C28 C25 112.8(8) . . ?
O2 C28 C25 120.4(9) . . ?
O2 C28 N7 126.7(9) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 C30 110.5(8) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N8 C30 C29 111.1(8) . . ?
N8 C30 H30A 109.4 . . ?
N8 C30 H30B 109.4 . . ?
C01P C31 Ir1 126.0(7) . . ?
C32 C31 C01P 126.2(10) . . ?
C32 C31 Ir1 68.7(5) . . ?
C35 C31 C01P 126.0(10) . . ?
C35 C31 C32 107.7(8) . . ?
C35 C31 Ir1 71.2(6) . . ?
C31 C32 C39 125.3(9) . . ?
C31 C32 Ir1 72.0(5) . . ?
C33 C32 C31 107.5(8) . . ?
C33 C32 C39 125.9(9) . . ?
C33 C32 Ir1 71.5(5) . . ?
C39 C32 Ir1 132.2(7) . . ?
C32 C33 C38 125.8(9) . . ?
C32 C33 Ir1 69.2(5) . . ?
C34 C33 C32 108.9(8) . . ?
C34 C33 C38 125.3(8) . . ?
C34 C33 Ir1 69.2(5) . . ?
C38 C33 Ir1 126.9(7) . . ?
C33 C34 C35 107.9(8) . . ?
C33 C34 C37 126.0(9) . . ?
C33 C34 Ir1 72.6(5) . . ?
C35 C34 C37 125.5(9) . . ?
C35 C34 Ir1 72.6(6) . . ?
C37 C34 Ir1 127.1(8) . . ?
C31 C35 C34 107.5(8) . . ?
C31 C35 C36 123.9(10) . . ?
C31 C35 Ir1 70.4(5) . . ?
C34 C35 C36 128.6(10) . . ?
C34 C35 Ir1 67.6(5) . . ?
C36 C35 Ir1 128.8(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 Ir1 C35 38.5(4) . . ?
C31 Ir1 Cl2 92.5(3) . . ?
C32 Ir1 C31 39.2(4) . . ?
C32 Ir1 C33 39.4(4) . . ?
C32 Ir1 C35 65.3(4) . . ?
C32 Ir1 Cl2 105.5(3) . . ?
C33 Ir1 C31 65.1(4) . . ?
C33 Ir1 C35 64.5(4) . . ?
C33 Ir1 Cl2 143.8(2) . . ?
C34 Ir1 C31 66.0(4) . . ?
C34 Ir1 C32 66.1(4) . . ?
C34 Ir1 C33 38.2(4) . . ?
C34 Ir1 C35 39.8(4) . . ?
C34 Ir1 Cl2 155.3(3) . . ?
C35 Ir1 Cl2 115.5(3) . . ?
N5 Ir1 C31 133.6(3) . . ?
N5 Ir1 C32 165.2(3) . . ?
N5 Ir1 C33 129.7(3) . . ?
N5 Ir1 C34 99.4(3) . . ?
N5 Ir1 C35 101.9(4) . . ?
N5 Ir1 Cl2 86.5(2) . . ?
N5 Ir1 N7 76.5(3) . . ?
N7 Ir1 C31 149.9(3) . . ?
N7 Ir1 C32 112.2(3) . . ?
N7 Ir1 C33 98.6(3) . . ?
N7 Ir1 C34 117.5(4) . . ?
N7 Ir1 C35 157.2(4) . . ?
N7 Ir1 Cl2 87.2(2) . . ?
C21 N5 C25 116.8(8) . . ?
C21 N5 Ir1 126.4(6) . . ?
C25 N5 Ir1 116.8(6) . . ?
C23 N6 C26 121.3(9) . . ?
C23 N6 C27 122.1(9) . . ?
C26 N6 C27 115.9(9) . . ?
C28 N7 C29 116.4(8) . . ?
C28 N7 Ir1 118.4(6) . . ?
C29 N7 Ir1 125.0(6) . . ?
C30 N8 H8A 109.5 . . ?
C30 N8 H8B 109.5 . . ?
C30 N8 H8C 109.5 . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
H40A C40 H40B 107.8 . . ?
Cl3 C40 H40A 109.0 . . ?
Cl3 C40 H40B 109.0 . . ?
Cl3 C40 Cl4 113.0(9) . . ?
Cl4 C40 H40A 109.0 . . ?
Cl4 C40 H40B 109.0 . . ?
F1 P1 F2 91.1(5) . . ?
F1 P1 F3 179.9(6) . . ?
F1 P1 F4 89.9(5) . . ?
F1 P1 F5 90.8(4) . . ?
F1 P1 F6 89.6(4) . . ?
F2 P1 F3 89.0(5) . . ?
F2 P1 F4 178.5(6) . . ?
F2 P1 F5 91.2(6) . . ?
F2 P1 F6 89.2(6) . . ?
F3 P1 F5 89.4(4) . . ?
F3 P1 F6 90.3(4) . . ?
F4 P1 F3 90.1(5) . . ?
F4 P1 F5 90.0(6) . . ?
F4 P1 F6 89.6(5) . . ?
F5 P1 F6 179.5(6) . . ?
F8 P2 F7 88.6(5) . . ?
F8 P2 F11 89.8(6) . . ?
F8 P2 F12 91.6(5) . . ?
F9 P2 F7 179.0(5) . . ?
F9 P2 F8 90.6(6) . . ?
F9 P2 F11 91.3(5) . . ?
F9 P2 F12 90.5(5) . . ?
F10 P2 F7 88.8(4) . . ?
F10 P2 F8 177.3(5) . . ?
F10 P2 F9 92.0(5) . . ?
F10 P2 F11 89.5(5) . . ?
F10 P2 F12 89.1(5) . . ?
F11 P2 F7 88.1(5) . . ?
F12 P2 F7 90.1(5) . . ?
F12 P2 F11 177.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.373(14) . ?
C1 N1 1.336(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(14) . ?
C3 C4 1.427(13) . ?
C3 N2 1.345(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(13) . ?
C5 C8 1.486(12) . ?
C5 N1 1.364(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 N2 1.461(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 N2 1.446(14) . ?
C8 N3 1.340(12) . ?
C8 O1 1.272(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(13) . ?
C9 N3 1.446(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N4 1.492(13) . ?
C11 C12 1.445(15) . ?
C11 C15 1.414(15) . ?
C11 C16 1.514(15) . ?
C11 Ir2 2.166(10) . ?
C12 C13 1.460(15) . ?
C12 C17 1.496(15) . ?
C12 Ir2 2.169(10) . ?
C13 C14 1.448(15) . ?
C13 C18 1.488(16) . ?
C13 Ir2 2.204(11) . ?
C14 C15 1.444(17) . ?
C14 C19 1.499(17) . ?
C14 Ir2 2.164(12) . ?
C15 C20 1.486(15) . ?
C15 Ir2 2.143(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cl1 Ir2 2.428(2) . ?
Ir2 N1 2.051(8) . ?
Ir2 N3 2.084(8) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
C01P H01A 0.9800 . ?
C01P H01B 0.9800 . ?
C01P H01C 0.9800 . ?
C01P C31 1.470(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(14) . ?
C21 N5 1.358(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.431(14) . ?
C23 C24 1.410(13) . ?
C23 N6 1.337(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(13) . ?
C25 C28 1.485(12) . ?
C25 N5 1.367(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 N6 1.486(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 N6 1.488(15) . ?
C28 N7 1.342(12) . ?
C28 O2 1.261(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.535(14) . ?
C29 N7 1.458(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 N8 1.461(14) . ?
C31 C32 1.453(13) . ?
C31 C35 1.443(14) . ?
C31 Ir1 2.186(9) . ?
C32 C33 1.453(13) . ?
C32 C39 1.503(13) . ?
C32 Ir1 2.141(10) . ?
C33 C34 1.409(13) . ?
C33 C38 1.496(13) . ?
C33 Ir1 2.173(10) . ?
C34 C35 1.473(15) . ?
C34 C37 1.508(16) . ?
C34 Ir1 2.128(9) . ?
C35 C36 1.511(15) . ?
C35 Ir1 2.197(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Cl2 Ir1 2.433(2) . ?
Ir1 N5 2.077(9) . ?
Ir1 N7 2.080(8) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 Cl3 1.573(17) . ?
C40 Cl4 1.792(14) . ?
F1 P1 1.574(8) . ?
F2 P1 1.579(9) . ?
F3 P1 1.590(8) . ?
F4 P1 1.584(9) . ?
F5 P1 1.592(8) . ?
F6 P1 1.603(8) . ?
F7 P2 1.628(8) . ?
F8 P2 1.596(9) . ?
F9 P2 1.591(9) . ?
F10 P2 1.587(8) . ?
F11 P2 1.602(9) . ?
F12 P2 1.598(9) . ?
