#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:06:06 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/71/4517193.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_4517193
loop_
_publ_author_name
'Morris, David M.'
'Merola, Joseph S.'
_publ_section_title
;
 Octametallic Cluster of Cp*Ir(glycinato) Cations.
;
_journal_issue                   26
_journal_name_full               'ACS omega'
_journal_page_first              22126
_journal_page_last               22132
_journal_paper_doi               10.1021/acsomega.9b03267
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C96 H152 Ir8 N8 O16, 8(F6 P)'
_chemical_formula_sum            'C96 H152 F48 Ir8 N8 O16 P8'
_chemical_formula_weight         4371.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 123.638(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.569(2)
_cell_length_b                   12.7541(3)
_cell_length_c                   36.915(2)
_cell_measurement_reflns_used    33581
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.3992
_cell_measurement_theta_min      3.5863
_cell_volume                     14726.3(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 16.0122
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00    1.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2190  128.0000  -78.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2190  178.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.2190 -103.0000  -70.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega  -98.00   39.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753    0.0000   60.0000 137

#__ type_ start__ end____ width___ exp.time_
  5 omega  -71.00   22.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  103.0000   31.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega -100.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -61.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -77.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -57.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega  -62.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   77.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 10 omega  -49.00    0.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -38.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega  -97.00   -7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753  -57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega  -40.00   41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.3753   57.0000  150.0000 81
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            148505
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         32.362
_diffrn_reflns_theta_min         3.604
_exptl_absorpt_coefficient_mu    7.400
_exptl_absorpt_correction_T_max  0.267
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       irregular
_exptl_crystal_F_000             8320
_exptl_crystal_preparation       'From Cp*Ir(gly)Cl and AgPF6'
_exptl_crystal_recrystallization_method 'From DCM and Hexanes'
_exptl_crystal_size_max          0.3289
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.2339
_refine_diff_density_max         3.645
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.227
_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     849
_refine_ls_number_reflns         25062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+342.4212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18366
_reflns_number_total             25062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b03267_si_002.cif
_cod_data_source_block           dmmxi055a_abs_compound_6
_cod_depositor_comments
'Adding full bibliography for 4517188--4517193.cif.'
_cod_original_cell_volume        14726.5(13)
_cod_database_code               4517193
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), C42(H42A,H42B), C44(H44A,
 H44B), C46(H46A,H46B), C48(H48A,H48B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ir1 Ir 0.50994(2) 0.36354(2) 0.62732(2) 0.02301(5) Uani 1 1 d .
Ir2 Ir 0.65617(2) 0.16407(2) 0.74228(2) 0.02535(6) Uani 1 1 d .
Ir3 Ir 0.65178(2) -0.13156(2) 0.84173(2) 0.02209(5) Uani 1 1 d .
Ir4 Ir 0.38313(2) 0.07719(2) 0.55383(2) 0.02574(6) Uani 1 1 d .
O1 O 0.45862(14) 0.2538(3) 0.60155(14) 0.0238(9) Uani 1 1 d .
O2 O 0.43368(15) 0.1161(3) 0.61813(14) 0.0254(9) Uani 1 1 d .
O3 O 0.54049(15) 0.2239(4) 0.62547(16) 0.0296(10) Uani 1 1 d .
O4 O 0.59908(15) 0.2409(3) 0.69242(15) 0.0256(9) Uani 1 1 d .
O5 O 0.61220(14) 0.1237(3) 0.75896(15) 0.0248(9) Uani 1 1 d .
O6 O 0.64648(14) -0.0199(3) 0.79655(14) 0.0228(9) Uani 1 1 d .
O7 O 0.67417(14) 0.0079(3) 0.88000(14) 0.0238(9) Uani 1 1 d .
O8 O 0.63509(15) -0.0030(3) 0.90829(15) 0.0274(10) Uani 1 1 d .
N1 N 0.51863(18) 0.2968(4) 0.68482(17) 0.0256(11) Uani 1 1 d .
H1A H 0.547062 0.289170 0.705366 0.031 Uiso 1 1 calc R
H1B H 0.507598 0.340759 0.695616 0.031 Uiso 1 1 calc R
N2 N 0.62237(19) 0.0423(4) 0.69517(19) 0.0316(13) Uani 1 1 d .
H2A H 0.641305 0.000910 0.693777 0.038 Uiso 1 1 calc R
H2B H 0.608118 0.001634 0.703403 0.038 Uiso 1 1 calc R
N3 N 0.58950(16) -0.0659(4) 0.81588(17) 0.0239(11) Uani 1 1 d .
H3A H 0.569263 -0.109537 0.795182 0.029 Uiso 1 1 calc R
H3B H 0.584871 -0.060152 0.837528 0.029 Uiso 1 1 calc R
N4 N 0.64800(19) 0.1959(4) 0.93312(19) 0.0306(12) Uani 1 1 d .
H4A H 0.628198 0.234040 0.909595 0.037 Uiso 1 1 calc R
H4B H 0.662162 0.240025 0.956326 0.037 Uiso 1 1 calc R
C1 C 0.5463(3) 0.5038(6) 0.6491(2) 0.0379(17) Uani 1 1 d .
C2 C 0.5056(3) 0.5219(5) 0.6419(2) 0.0327(15) Uani 1 1 d .
C3 C 0.4737(3) 0.5023(5) 0.5983(3) 0.0345(16) Uani 1 1 d .
C4 C 0.4934(2) 0.4719(5) 0.5756(2) 0.0326(15) Uani 1 1 d .
C5 C 0.5387(3) 0.4741(6) 0.6068(3) 0.0426(19) Uani 1 1 d .
C6 C 0.5893(3) 0.5200(8) 0.6896(3) 0.059(3) Uani 1 1 d .
H6A H 0.610057 0.474370 0.689195 0.088 Uiso 1 1 calc GR
H6B H 0.588296 0.503043 0.714890 0.088 Uiso 1 1 calc GR
H6C H 0.597866 0.593414 0.691324 0.088 Uiso 1 1 calc GR
C7 C 0.4982(3) 0.5549(5) 0.6764(3) 0.047(2) Uani 1 1 d .
H7A H 0.499018 0.631557 0.678453 0.070 Uiso 1 1 calc GR
H7B H 0.520641 0.525093 0.704452 0.070 Uiso 1 1 calc GR
H7C H 0.470246 0.529508 0.668709 0.070 Uiso 1 1 calc GR
C8 C 0.4263(3) 0.5097(6) 0.5768(3) 0.046(2) Uani 1 1 d .
H8A H 0.416778 0.581181 0.565938 0.068 Uiso 1 1 calc GR
H8B H 0.419183 0.492682 0.597958 0.068 Uiso 1 1 calc GR
H8C H 0.411966 0.460206 0.552463 0.068 Uiso 1 1 calc GR
C9 C 0.4725(3) 0.4538(7) 0.5278(3) 0.052(2) Uani 1 1 d .
H9A H 0.442324 0.435845 0.514521 0.078 Uiso 1 1 calc GR
H9B H 0.486924 0.396109 0.523452 0.078 Uiso 1 1 calc GR
H9C H 0.474509 0.517680 0.514328 0.078 Uiso 1 1 calc GR
C10 C 0.5728(3) 0.4499(8) 0.5987(3) 0.057(2) Uani 1 1 d .
H10A H 0.560303 0.410409 0.571448 0.085 Uiso 1 1 calc GR
H10B H 0.595305 0.407892 0.622788 0.085 Uiso 1 1 calc GR
H10C H 0.585058 0.515462 0.596451 0.085 Uiso 1 1 calc GR
C11 C 0.7112(2) 0.2045(5) 0.8063(2) 0.0302(14) Uani 1 1 d .
C12 C 0.6997(2) 0.2930(5) 0.7780(2) 0.0299(14) Uani 1 1 d .
C13 C 0.7024(2) 0.2600(6) 0.7417(3) 0.0375(17) Uani 1 1 d .
C14 C 0.7162(2) 0.1532(6) 0.7488(3) 0.0379(17) Uani 1 1 d .
C15 C 0.7206(2) 0.1183(6) 0.7884(3) 0.0372(17) Uani 1 1 d .
C16 C 0.7136(2) 0.2039(6) 0.8481(2) 0.0381(17) Uani 1 1 d .
H16A H 0.742904 0.219289 0.872290 0.057 Uiso 1 1 calc GR
H16B H 0.705143 0.134724 0.852438 0.057 Uiso 1 1 calc GR
H16C H 0.694204 0.257283 0.846935 0.057 Uiso 1 1 calc GR
C17 C 0.6904(3) 0.4011(6) 0.7862(3) 0.044(2) Uani 1 1 d .
H17A H 0.717099 0.441288 0.802437 0.066 Uiso 1 1 calc GR
H17B H 0.677688 0.397086 0.803265 0.066 Uiso 1 1 calc GR
H17C H 0.670463 0.435826 0.758415 0.066 Uiso 1 1 calc GR
C18 C 0.6946(3) 0.3279(8) 0.7054(3) 0.056(2) Uani 1 1 d .
H18A H 0.674166 0.383143 0.700405 0.084 Uiso 1 1 calc GR
H18B H 0.682780 0.285604 0.678985 0.084 Uiso 1 1 calc GR
H18C H 0.721533 0.359794 0.712840 0.084 Uiso 1 1 calc GR
C19 C 0.7260(3) 0.0898(8) 0.7212(3) 0.059(3) Uani 1 1 d .
H19A H 0.708721 0.115435 0.691172 0.088 Uiso 1 1 calc GR
H19B H 0.719174 0.015986 0.721972 0.088 Uiso 1 1 calc GR
H19C H 0.756369 0.096591 0.732423 0.088 Uiso 1 1 calc GR
C20 C 0.7364(3) 0.0130(6) 0.8094(3) 0.049(2) Uani 1 1 d .
H20A H 0.725992 -0.041051 0.786807 0.074 Uiso 1 1 calc GR
H20B H 0.725794 -0.001675 0.827857 0.074 Uiso 1 1 calc GR
H20C H 0.767732 0.012730 0.827170 0.074 Uiso 1 1 calc GR
C21 C 0.6905(2) -0.2444(5) 0.8921(2) 0.0347(16) Uani 1 1 d .
C22 C 0.7058(3) -0.2325(6) 0.8639(3) 0.049(2) Uani 1 1 d .
C23 C 0.6720(4) -0.2619(6) 0.8212(3) 0.057(3) Uani 1 1 d .
C24 C 0.6364(3) -0.2900(5) 0.8216(3) 0.046(2) Uani 1 1 d .
C25 C 0.6473(2) -0.2801(5) 0.8654(2) 0.0316(15) Uani 1 1 d .
C26 C 0.7152(3) -0.2248(7) 0.9398(3) 0.064(3) Uani 1 1 d .
H26A H 0.725889 -0.291447 0.955364 0.096 Uiso 1 1 calc GR
H26B H 0.696665 -0.191396 0.947334 0.096 Uiso 1 1 calc GR
H26C H 0.739378 -0.178463 0.947971 0.096 Uiso 1 1 calc GR
C27 C 0.7509(3) -0.2027(8) 0.8794(5) 0.097(5) Uani 1 1 d .
H27A H 0.761945 -0.152457 0.903370 0.146 Uiso 1 1 calc GR
H27B H 0.751100 -0.170683 0.855360 0.146 Uiso 1 1 calc GR
H27C H 0.768898 -0.265525 0.889440 0.146 Uiso 1 1 calc GR
C28 C 0.6738(6) -0.2607(8) 0.7811(4) 0.119(6) Uani 1 1 d .
H28A H 0.696583 -0.213307 0.785982 0.179 Uiso 1 1 calc GR
H28B H 0.646333 -0.236430 0.756004 0.179 Uiso 1 1 calc GR
H28C H 0.679635 -0.331667 0.775491 0.179 Uiso 1 1 calc GR
C29 C 0.5941(4) -0.3296(6) 0.7847(3) 0.100(5) Uani 1 1 d .
H29A H 0.594502 -0.406461 0.784395 0.150 Uiso 1 1 calc GR
H29B H 0.588729 -0.302870 0.757172 0.150 Uiso 1 1 calc GR
H29C H 0.571509 -0.305526 0.788277 0.150 Uiso 1 1 calc GR
C30 C 0.6199(3) -0.3076(7) 0.8819(4) 0.067(3) Uani 1 1 d .
H30A H 0.625081 -0.380771 0.891675 0.100 Uiso 1 1 calc GR
H30B H 0.589760 -0.298558 0.858463 0.100 Uiso 1 1 calc GR
H30C H 0.627056 -0.261628 0.906283 0.100 Uiso 1 1 calc GR
C31 C 0.3952(3) -0.0500(6) 0.5239(3) 0.0425(19) Uani 1 1 d .
C32 C 0.4200(3) 0.0376(6) 0.5272(2) 0.0341(16) Uani 1 1 d .
C33 C 0.3918(2) 0.1232(6) 0.5037(2) 0.0320(15) Uani 1 1 d .
C34 C 0.3490(3) 0.0866(7) 0.4848(2) 0.0425(18) Uani 1 1 d .
C35 C 0.3511(3) -0.0201(7) 0.4974(3) 0.043(2) Uani 1 1 d .
C36 C 0.4117(4) -0.1577(6) 0.5430(3) 0.068(3) Uani 1 1 d .
H36A H 0.393006 -0.189053 0.550829 0.101 Uiso 1 1 calc GR
H36B H 0.440762 -0.151799 0.569010 0.101 Uiso 1 1 calc GR
H36C H 0.411898 -0.202093 0.521444 0.101 Uiso 1 1 calc GR
C37 C 0.4678(3) 0.0401(8) 0.5515(2) 0.048(2) Uani 1 1 d .
H37A H 0.479992 -0.007567 0.576467 0.071 Uiso 1 1 calc GR
H37B H 0.477956 0.111531 0.561783 0.071 Uiso 1 1 calc GR
H37C H 0.476563 0.017852 0.532181 0.071 Uiso 1 1 calc GR
C38 C 0.4045(3) 0.2283(6) 0.4962(3) 0.047(2) Uani 1 1 d .
H38A H 0.403410 0.226625 0.469024 0.071 Uiso 1 1 calc GR
H38B H 0.433713 0.244852 0.520465 0.071 Uiso 1 1 calc GR
H38C H 0.384869 0.282042 0.494151 0.071 Uiso 1 1 calc GR
C39 C 0.3091(3) 0.1501(9) 0.4554(3) 0.064(3) Uani 1 1 d .
H39A H 0.301536 0.146107 0.425437 0.095 Uiso 1 1 calc GR
H39B H 0.314273 0.223434 0.465008 0.095 Uiso 1 1 calc GR
H39C H 0.285569 0.122149 0.456782 0.095 Uiso 1 1 calc GR
C40 C 0.3138(4) -0.0915(9) 0.4843(4) 0.082(4) Uani 1 1 d .
H40A H 0.309487 -0.139231 0.461331 0.123 Uiso 1 1 calc GR
H40B H 0.288003 -0.049373 0.473388 0.123 Uiso 1 1 calc GR
H40C H 0.319816 -0.132291 0.509545 0.123 Uiso 1 1 calc GR
C41 C 0.4608(2) 0.1878(5) 0.6285(2) 0.0248(13) Uani 1 1 d .
C42 C 0.4972(2) 0.1930(4) 0.6754(2) 0.0227(12) Uani 1 1 d .
H42A H 0.486394 0.182292 0.694186 0.027 Uiso 1 1 calc R
H42B H 0.518038 0.136647 0.681698 0.027 Uiso 1 1 calc R
C43 C 0.5757(2) 0.1920(5) 0.6568(2) 0.0254(13) Uani 1 1 d .
C44 C 0.5916(2) 0.0883(5) 0.6518(2) 0.0316(15) Uani 1 1 d .
H44A H 0.567157 0.039984 0.634635 0.038 Uiso 1 1 calc R
H44B H 0.605673 0.098392 0.635978 0.038 Uiso 1 1 calc R
C45 C 0.6171(2) 0.0470(5) 0.7829(2) 0.0232(12) Uani 1 1 d .
C46 C 0.5855(2) 0.0394(5) 0.7965(2) 0.0234(12) Uani 1 1 d .
H46A H 0.591667 0.094814 0.817983 0.028 Uiso 1 1 calc R
H46B H 0.556007 0.049684 0.770788 0.028 Uiso 1 1 calc R
C47 C 0.6615(2) 0.0436(5) 0.9029(2) 0.0229(12) Uani 1 1 d .
C48 C 0.6786(2) 0.1486(5) 0.9245(2) 0.0275(13) Uani 1 1 d .
H48A H 0.706782 0.139501 0.952224 0.033 Uiso 1 1 calc R
H48B H 0.682292 0.195199 0.905405 0.033 Uiso 1 1 calc R
P1 P 0.48667(6) 0.87819(13) 0.81618(6) 0.0265(3) Uani 1 1 d .
P2 P 0.79986(8) 0.04081(18) 1.00827(9) 0.0551(7) Uani 1 1 d .
P3 P 0.66221(10) 0.7755(2) 0.66401(9) 0.0576(7) Uani 1 1 d .
P4 P 0.58609(5) 0.35770(13) 0.80927(5) 0.0242(3) Uani 1 1 d .
F1 F 0.4922(2) 0.7981(4) 0.7873(2) 0.079(2) Uani 1 1 d .
F2 F 0.49912(13) 0.9711(3) 0.79580(14) 0.0338(9) Uani 1 1 d .
F3 F 0.48039(17) 0.9607(3) 0.84453(17) 0.0494(12) Uani 1 1 d .
F4 F 0.47408(16) 0.7864(3) 0.83631(15) 0.0439(11) Uani 1 1 d .
F5 F 0.43722(15) 0.8934(4) 0.77834(16) 0.0575(14) Uani 1 1 d .
F6 F 0.53546(16) 0.8662(5) 0.85401(18) 0.0701(18) Uani 1 1 d .
F7 F 0.77962(17) 0.1495(4) 1.0098(2) 0.086(2) Uani 1 1 d .
F8 F 0.8289(3) 0.0417(7) 1.0584(2) 0.121(3) Uani 1 1 d .
F9 F 0.8203(2) -0.0668(4) 1.0072(2) 0.0779(19) Uani 1 1 d .
F10 F 0.7617(2) -0.0163(5) 1.0045(3) 0.114(3) Uani 1 1 d .
F11 F 0.7720(2) 0.0452(6) 0.9567(2) 0.100(2) Uani 1 1 d .
F12 F 0.8361(2) 0.1034(5) 1.0078(3) 0.094(2) Uani 1 1 d .
F13 F 0.6463(3) 0.8914(6) 0.6487(3) 0.100(2) Uani 1 1 d .
F14 F 0.6970(2) 0.8199(7) 0.7115(2) 0.101(3) Uani 1 1 d .
F15 F 0.6782(3) 0.6635(6) 0.6817(3) 0.121(3) Uani 1 1 d .
F16 F 0.6278(3) 0.7347(7) 0.6169(2) 0.107(3) Uani 1 1 d .
F17 F 0.6955(2) 0.7872(7) 0.6513(3) 0.107(3) Uani 1 1 d .
F18 F 0.6282(2) 0.7683(7) 0.6768(2) 0.103(3) Uani 1 1 d .
F19 F 0.59897(14) 0.3618(4) 0.77454(13) 0.0399(10) Uani 1 1 d .
F20 F 0.54984(14) 0.4419(3) 0.78207(16) 0.0485(12) Uani 1 1 d .
F21 F 0.61966(14) 0.4465(3) 0.83722(14) 0.0384(10) Uani 1 1 d .
F22 F 0.57304(14) 0.3504(3) 0.84412(14) 0.0391(10) Uani 1 1 d .
F23 F 0.62173(13) 0.2699(3) 0.83670(15) 0.0406(10) Uani 1 1 d .
F24 F 0.55216(13) 0.2666(3) 0.78121(13) 0.0348(9) 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'
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
O1 Ir1 O3 78.92(17) . .
O1 Ir1 N1 77.56(19) . .
O1 Ir1 C4 106.3(2) . .
O1 Ir1 C5 141.1(3) . .
O3 Ir1 C4 113.8(2) . .
O3 Ir1 C5 98.7(2) . .
N1 Ir1 O3 84.87(19) . .
N1 Ir1 C4 161.3(2) . .
N1 Ir1 C5 141.3(3) . .
C1 Ir1 O1 162.9(3) . .
C1 Ir1 O3 118.1(3) . .
C1 Ir1 N1 104.4(3) . .
C1 Ir1 C2 39.1(3) . .
C1 Ir1 C3 65.6(3) . .
C1 Ir1 C4 66.6(3) . .
C1 Ir1 C5 40.3(3) . .
C2 Ir1 O1 124.1(2) . .
C2 Ir1 O3 156.8(2) . .
C2 Ir1 N1 96.8(2) . .
C2 Ir1 C3 38.5(3) . .
C2 Ir1 C4 65.7(3) . .
C2 Ir1 C5 65.8(3) . .
C3 Ir1 O1 98.8(2) . .
C3 Ir1 O3 151.9(2) . .
C3 Ir1 N1 122.4(2) . .
C3 Ir1 C4 39.5(3) . .
C3 Ir1 C5 65.4(3) . .
C4 Ir1 C5 38.9(3) . .
O4 Ir2 N2 76.87(19) . .
O4 Ir2 C11 136.4(2) . .
O4 Ir2 C12 103.5(2) . .
O5 Ir2 O4 77.87(17) . .
O5 Ir2 N2 81.6(2) . .
O5 Ir2 C11 99.6(2) . .
O5 Ir2 C12 116.9(2) . .
O5 Ir2 C13 155.6(3) . .
O5 Ir2 C14 153.5(3) . .
O5 Ir2 C15 115.1(2) . .
N2 Ir2 C11 146.5(2) . .
N2 Ir2 C12 161.4(2) . .
C11 Ir2 C12 38.5(3) . .
C13 Ir2 O4 99.4(2) . .
C13 Ir2 N2 121.8(3) . .
C13 Ir2 C11 65.5(3) . .
C13 Ir2 C12 39.6(3) . .
C13 Ir2 C14 39.1(3) . .
C14 Ir2 O4 128.3(3) . .
C14 Ir2 N2 99.1(3) . .
C14 Ir2 C11 65.4(3) . .
C14 Ir2 C12 65.7(3) . .
C15 Ir2 O4 165.4(2) . .
C15 Ir2 N2 110.5(3) . .
C15 Ir2 C11 38.7(3) . .
C15 Ir2 C12 65.3(3) . .
C15 Ir2 C13 66.0(3) . .
C15 Ir2 C14 39.6(3) . .
O6 Ir3 O7 77.95(17) . .
O6 Ir3 N3 77.52(18) . .
O6 Ir3 C21 148.6(2) . .
O6 Ir3 C22 111.1(3) . .
O6 Ir3 C23 98.1(3) . .
O6 Ir3 C24 118.5(3) . .
O6 Ir3 C25 157.9(2) . .
O7 Ir3 N3 84.38(18) . .
O7 Ir3 C21 98.9(2) . .
O7 Ir3 C22 107.8(3) . .
O7 Ir3 C23 142.9(4) . .
N3 Ir3 C21 133.7(3) . .
C22 Ir3 N3 166.1(3) . .
C22 Ir3 C21 39.4(3) . .
C23 Ir3 N3 131.3(4) . .
C23 Ir3 C21 65.4(3) . .
C23 Ir3 C22 38.8(4) . .
C24 Ir3 O7 163.3(2) . .
C24 Ir3 N3 101.4(3) . .
C24 Ir3 C21 65.7(3) . .
C24 Ir3 C22 65.0(4) . .
C24 Ir3 C23 38.2(4) . .
C24 Ir3 C25 39.5(3) . .
C25 Ir3 O7 124.1(2) . .
C25 Ir3 N3 102.4(2) . .
C25 Ir3 C21 38.8(3) . .
C25 Ir3 C22 65.3(3) . .
C25 Ir3 C23 65.0(3) . .
O2 Ir4 O8 77.95(17) . 2_656
O2 Ir4 N4 81.0(2) . 2_656
O2 Ir4 C31 116.0(3) . .
O2 Ir4 C32 99.4(2) . .
O2 Ir4 C33 115.8(2) . .
O2 Ir4 C34 154.0(3) . .
O2 Ir4 C35 154.2(3) . .
O8 Ir4 C31 102.2(2) 2_656 .
O8 Ir4 C32 135.1(2) 2_656 .
O8 Ir4 C33 164.2(2) 2_656 .
O8 Ir4 C34 127.9(3) 2_656 .
O8 Ir4 C35 98.6(2) 2_656 .
N4 Ir4 O8 77.04(19) 2_656 2_656
N4 Ir4 C31 162.6(3) 2_656 .
N4 Ir4 C32 147.5(3) 2_656 .
N4 Ir4 C33 111.6(2) 2_656 .
N4 Ir4 C34 100.9(3) 2_656 .
N4 Ir4 C35 123.5(3) 2_656 .
C31 Ir4 C32 38.4(3) . .
C33 Ir4 C31 65.5(3) . .
C33 Ir4 C32 39.0(3) . .
C33 Ir4 C34 39.2(3) . .
C33 Ir4 C35 65.6(3) . .
C34 Ir4 C31 65.5(3) . .
C34 Ir4 C32 65.1(3) . .
C34 Ir4 C35 39.1(3) . .
C35 Ir4 C31 39.1(3) . .
C35 Ir4 C32 64.9(3) . .
C41 O1 Ir1 115.8(4) . .
C41 O2 Ir4 125.5(4) . .
C43 O3 Ir1 123.6(4) . .
C43 O4 Ir2 117.1(4) . .
C45 O5 Ir2 123.9(4) . .
C45 O6 Ir3 116.7(4) . .
C47 O7 Ir3 126.0(4) . .
C47 O8 Ir4 116.3(4) . 2_656
Ir1 N1 H1A 109.5 . .
Ir1 N1 H1B 109.5 . .
H1A N1 H1B 108.1 . .
C42 N1 Ir1 110.9(4) . .
C42 N1 H1A 109.5 . .
C42 N1 H1B 109.5 . .
Ir2 N2 H2A 109.6 . .
Ir2 N2 H2B 109.6 . .
H2A N2 H2B 108.1 . .
C44 N2 Ir2 110.3(4) . .
C44 N2 H2A 109.6 . .
C44 N2 H2B 109.6 . .
Ir3 N3 H3A 109.4 . .
Ir3 N3 H3B 109.4 . .
H3A N3 H3B 108.0 . .
C46 N3 Ir3 111.1(4) . .
C46 N3 H3A 109.4 . .
C46 N3 H3B 109.4 . .
Ir4 N4 H4A 109.6 2_656 .
Ir4 N4 H4B 109.6 2_656 .
H4A N4 H4B 108.1 . .
C48 N4 Ir4 110.4(4) . 2_656
C48 N4 H4A 109.6 . .
C48 N4 H4B 109.6 . .
C2 C1 Ir1 70.5(4) . .
C2 C1 C5 106.8(7) . .
C2 C1 C6 128.5(8) . .
C5 C1 Ir1 71.1(4) . .
C5 C1 C6 124.4(8) . .
C6 C1 Ir1 127.7(6) . .
C1 C2 Ir1 70.4(4) . .
C1 C2 C7 124.9(7) . .
C3 C2 Ir1 71.0(4) . .
C3 C2 C1 109.4(6) . .
C3 C2 C7 125.7(7) . .
C7 C2 Ir1 123.9(5) . .
C2 C3 Ir1 70.6(4) . .
C2 C3 C4 109.2(7) . .
C2 C3 C8 127.4(7) . .
C4 C3 Ir1 71.2(4) . .
C4 C3 C8 123.4(7) . .
C8 C3 Ir1 124.2(5) . .
C3 C4 Ir1 69.3(4) . .
C3 C4 C9 128.4(8) . .
C5 C4 Ir1 70.6(4) . .
C5 C4 C3 106.9(7) . .
C5 C4 C9 124.3(7) . .
C9 C4 Ir1 130.6(5) . .
C1 C5 Ir1 68.6(4) . .
C1 C5 C10 125.4(8) . .
C4 C5 Ir1 70.5(4) . .
C4 C5 C1 107.7(7) . .
C4 C5 C10 126.9(8) . .
C10 C5 Ir1 125.8(6) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 Ir2 70.8(4) . .
C12 C11 C16 125.3(7) . .
C15 C11 Ir2 69.1(4) . .
C15 C11 C12 108.7(6) . .
C15 C11 C16 126.0(7) . .
C16 C11 Ir2 126.8(5) . .
C11 C12 Ir2 70.7(4) . .
C11 C12 C13 107.2(6) . .
C11 C12 C17 126.1(7) . .
C13 C12 Ir2 68.7(4) . .
C13 C12 C17 126.5(7) . .
C17 C12 Ir2 129.9(5) . .
C12 C13 Ir2 71.7(4) . .
C12 C13 C18 125.6(8) . .
C14 C13 Ir2 70.5(4) . .
C14 C13 C12 108.0(7) . .
C14 C13 C18 126.3(8) . .
C18 C13 Ir2 126.1(6) . .
C13 C14 Ir2 70.4(4) . .
C13 C14 C15 107.8(7) . .
C13 C14 C19 126.2(8) . .
C15 C14 Ir2 70.0(4) . .
C15 C14 C19 126.0(8) . .
C19 C14 Ir2 126.9(6) . .
C11 C15 Ir2 72.3(4) . .
C11 C15 C14 108.2(7) . .
C11 C15 C20 125.4(8) . .
C14 C15 Ir2 70.4(4) . .
C14 C15 C20 126.1(7) . .
C20 C15 Ir2 127.4(5) . .
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 . .
C22 C21 Ir3 69.9(4) . .
C22 C21 C26 126.5(8) . .
C25 C21 Ir3 69.6(4) . .
C25 C21 C22 106.7(7) . .
C25 C21 C26 126.8(8) . .
C26 C21 Ir3 126.1(5) . .
C21 C22 Ir3 70.7(4) . .
C21 C22 C27 124.3(10) . .
C23 C22 Ir3 70.2(5) . .
C23 C22 C21 107.7(8) . .
C23 C22 C27 127.8(10) . .
C27 C22 Ir3 128.3(6) . .
C22 C23 Ir3 71.0(4) . .
C22 C23 C28 125.8(12) . .
C24 C23 Ir3 70.3(5) . .
C24 C23 C22 109.1(8) . .
C24 C23 C28 125.1(11) . .
C28 C23 Ir3 123.7(6) . .
C23 C24 Ir3 71.4(4) . .
C23 C24 C25 108.3(7) . .
C23 C24 C29 128.1(10) . .
C25 C24 Ir3 70.7(4) . .
C25 C24 C29 123.5(10) . .
C29 C24 Ir3 125.9(6) . .
C21 C25 Ir3 71.5(4) . .
C21 C25 C24 108.2(7) . .
C21 C25 C30 124.5(8) . .
C24 C25 Ir3 69.8(4) . .
C24 C25 C30 127.2(8) . .
C30 C25 Ir3 127.0(5) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 Ir4 71.1(4) . .
C32 C31 C35 107.7(7) . .
C32 C31 C36 126.7(9) . .
C35 C31 Ir4 70.0(4) . .
C35 C31 C36 125.5(8) . .
C36 C31 Ir4 126.6(6) . .
C31 C32 Ir4 70.5(4) . .
C31 C32 C33 108.6(7) . .
C31 C32 C37 125.4(7) . .
C33 C32 Ir4 69.5(4) . .
C33 C32 C37 126.0(7) . .
C37 C32 Ir4 125.5(5) . .
C32 C33 Ir4 71.5(4) . .
C32 C33 C38 125.9(7) . .
C34 C33 Ir4 70.4(4) . .
C34 C33 C32 107.6(7) . .
C34 C33 C38 126.1(7) . .
C38 C33 Ir4 128.7(5) . .
C33 C34 Ir4 70.4(4) . .
C33 C34 C39 125.2(8) . .
C35 C34 Ir4 70.6(4) . .
C35 C34 C33 108.0(7) . .
C35 C34 C39 126.8(8) . .
C39 C34 Ir4 126.1(6) . .
C31 C35 Ir4 70.9(4) . .
C31 C35 C40 125.1(9) . .
C34 C35 Ir4 70.3(4) . .
C34 C35 C31 108.1(7) . .
C34 C35 C40 126.8(9) . .
C40 C35 Ir4 125.8(6) . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
C32 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 . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O1 C41 C42 119.7(6) . .
O2 C41 O1 123.6(6) . .
O2 C41 C42 116.7(5) . .
N1 C42 C41 109.9(5) . .
N1 C42 H42A 109.7 . .
N1 C42 H42B 109.7 . .
C41 C42 H42A 109.7 . .
C41 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
O3 C43 O4 124.8(6) . .
O3 C43 C44 117.4(6) . .
O4 C43 C44 117.8(6) . .
N2 C44 C43 109.9(6) . .
N2 C44 H44A 109.7 . .
N2 C44 H44B 109.7 . .
C43 C44 H44A 109.7 . .
C43 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
O5 C45 C46 116.2(5) . .
O6 C45 O5 124.0(6) . .
O6 C45 C46 119.7(5) . .
N3 C46 C45 109.0(5) . .
N3 C46 H46A 109.9 . .
N3 C46 H46B 109.9 . .
C45 C46 H46A 109.9 . .
C45 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
O7 C47 C48 117.8(5) . .
O8 C47 O7 123.8(6) . .
O8 C47 C48 118.4(6) . .
N4 C48 C47 108.8(5) . .
N4 C48 H48A 109.9 . .
N4 C48 H48B 109.9 . .
C47 C48 H48A 109.9 . .
C47 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
F1 P1 F2 88.9(2) . .
F1 P1 F3 178.8(4) . .
F1 P1 F4 91.3(3) . .
F1 P1 F5 90.7(4) . .
F1 P1 F6 90.7(4) . .
F3 P1 F2 90.5(2) . .
F3 P1 F4 89.4(2) . .
F3 P1 F5 88.3(3) . .
F4 P1 F2 179.7(2) . .
F4 P1 F5 89.7(3) . .
F5 P1 F2 90.0(2) . .
F6 P1 F2 89.4(3) . .
F6 P1 F3 90.3(3) . .
F6 P1 F4 90.9(3) . .
F6 P1 F5 178.4(4) . .
F8 P2 F7 89.2(4) . .
F8 P2 F9 90.4(4) . .
F8 P2 F10 96.7(6) . .
F8 P2 F11 176.4(6) . .
F8 P2 F12 88.2(5) . .
F9 P2 F7 179.5(5) . .
F9 P2 F12 90.3(4) . .
F10 P2 F7 88.6(4) . .
F10 P2 F9 91.7(4) . .
F10 P2 F11 86.8(5) . .
F10 P2 F12 174.7(5) . .
F11 P2 F7 90.0(4) . .
F11 P2 F9 90.4(4) . .
F11 P2 F12 88.2(5) . .
F12 P2 F7 89.5(4) . .
F13 P3 F14 88.7(5) . .
F13 P3 F18 87.3(5) . .
F15 P3 F13 176.6(5) . .
F15 P3 F14 88.5(5) . .
F15 P3 F16 92.9(5) . .
F15 P3 F17 91.5(5) . .
F15 P3 F18 90.6(5) . .
F16 P3 F13 89.9(4) . .
F16 P3 F14 178.6(5) . .
F16 P3 F18 90.3(4) . .
F17 P3 F13 90.6(4) . .
F17 P3 F14 89.5(4) . .
F17 P3 F16 90.3(5) . .
F17 P3 F18 177.8(5) . .
F18 P3 F14 89.9(4) . .
F19 P4 F22 178.6(3) . .
F19 P4 F23 90.6(3) . .
F19 P4 F24 89.5(2) . .
F20 P4 F19 90.3(3) . .
F20 P4 F22 90.6(3) . .
F20 P4 F23 178.2(3) . .
F20 P4 F24 89.2(2) . .
F21 P4 F19 90.8(2) . .
F21 P4 F20 91.3(3) . .
F21 P4 F22 90.3(2) . .
F21 P4 F23 90.2(2) . .
F21 P4 F24 179.5(3) . .
F23 P4 F22 88.4(3) . .
F23 P4 F24 89.4(2) . .
F24 P4 F22 89.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.133(4) .
Ir1 O3 2.140(4) .
Ir1 N1 2.138(5) .
Ir1 C1 2.120(7) .
Ir1 C2 2.120(7) .
Ir1 C3 2.126(7) .
Ir1 C4 2.151(7) .
Ir1 C5 2.153(7) .
Ir2 O4 2.138(5) .
Ir2 O5 2.121(4) .
Ir2 N2 2.145(6) .
Ir2 C11 2.172(7) .
Ir2 C12 2.174(7) .
Ir2 C13 2.133(7) .
Ir2 C14 2.135(7) .
Ir2 C15 2.130(8) .
Ir3 O6 2.117(4) .
Ir3 O7 2.133(4) .
Ir3 N3 2.148(5) .
Ir3 C21 2.156(7) .
Ir3 C22 2.145(7) .
Ir3 C23 2.134(8) .
Ir3 C24 2.120(7) .
Ir3 C25 2.132(6) .
Ir4 O2 2.120(4) .
Ir4 O8 2.129(5) 2_656
Ir4 N4 2.126(6) 2_656
Ir4 C31 2.147(7) .
Ir4 C32 2.156(7) .
Ir4 C33 2.129(6) .
Ir4 C34 2.130(8) .
Ir4 C35 2.134(7) .
O1 C41 1.270(7) .
O2 C41 1.260(7) .
O3 C43 1.250(8) .
O4 C43 1.267(8) .
O5 C45 1.262(7) .
O6 C45 1.259(7) .
O7 C47 1.263(7) .
O8 C47 1.263(7) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 C42 1.487(8) .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
N2 C44 1.481(9) .
N3 H3A 0.9100 .
N3 H3B 0.9100 .
N3 C46 1.491(8) .
N4 H4A 0.9100 .
N4 H4B 0.9100 .
N4 C48 1.479(8) .
C1 C2 1.418(11) .
C1 C5 1.472(11) .
C1 C6 1.488(11) .
C2 C3 1.398(11) .
C2 C7 1.503(10) .
C3 C4 1.444(10) .
C3 C8 1.497(11) .
C4 C5 1.433(11) .
C4 C9 1.498(11) .
C5 C10 1.502(11) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.433(10) .
C11 C15 1.425(10) .
C11 C16 1.494(10) .
C12 C13 1.460(10) .
C12 C17 1.493(10) .
C13 C14 1.430(11) .
C13 C18 1.482(11) .
C14 C15 1.445(11) .
C14 C19 1.498(11) .
C15 C20 1.499(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 .
C21 C22 1.452(12) .
C21 C25 1.426(10) .
C21 C26 1.485(10) .
C22 C23 1.420(14) .
C22 C27 1.506(13) .
C23 C24 1.393(14) .
C23 C28 1.517(13) .
C24 C25 1.436(11) .
C24 C29 1.496(12) .
C25 C30 1.498(11) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.417(11) .
C31 C35 1.433(12) .
C31 C36 1.510(11) .
C32 C33 1.431(10) .
C32 C37 1.498(11) .
C33 C34 1.428(11) .
C33 C38 1.502(10) .
C34 C35 1.425(12) .
C34 C39 1.511(12) .
C35 C40 1.508(12) .
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 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.500(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.503(9) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.524(9) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.509(8) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
P1 F1 1.569(5) .
P1 F2 1.605(4) .
P1 F3 1.592(4) .
P1 F4 1.592(4) .
P1 F5 1.602(5) .
P1 F6 1.580(5) .
P2 F7 1.597(6) .
P2 F8 1.543(7) .
P2 F9 1.585(6) .
P2 F10 1.544(7) .
P2 F11 1.585(7) .
P2 F12 1.586(7) .
P3 F13 1.578(7) .
P3 F14 1.601(7) .
P3 F15 1.547(8) .
P3 F16 1.573(7) .
P3 F17 1.568(7) .
P3 F18 1.593(7) .
P4 F19 1.603(4) .
P4 F20 1.582(4) .
P4 F21 1.580(4) .
P4 F22 1.613(4) .
P4 F23 1.603(4) .
P4 F24 1.608(4) .
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
_geom_torsion_site_symmetry_1
Ir1 O1 C41 O2 -177.9(5) .
Ir1 O1 C41 C42 1.9(7) .
Ir1 O3 C43 O4 -4.8(9) .
Ir1 O3 C43 C44 175.5(4) .
Ir1 N1 C42 C41 -26.1(6) .
Ir1 C1 C2 C3 -60.5(5) .
Ir1 C1 C2 C7 118.3(7) .
Ir1 C1 C5 C4 59.9(5) .
Ir1 C1 C5 C10 -119.5(8) .
Ir1 C2 C3 C4 -61.0(5) .
Ir1 C2 C3 C8 118.7(7) .
Ir1 C3 C4 C5 -61.0(5) .
Ir1 C3 C4 C9 126.1(7) .
Ir1 C4 C5 C1 -58.8(5) .
Ir1 C4 C5 C10 120.7(8) .
Ir2 O4 C43 O3 176.3(5) .
Ir2 O4 C43 C44 -3.9(7) .
Ir2 O5 C45 O6 -6.6(9) .
Ir2 O5 C45 C46 171.7(4) .
Ir2 N2 C44 C43 -30.8(6) .
Ir2 C11 C12 C13 -59.2(5) .
Ir2 C11 C12 C17 125.8(7) .
Ir2 C11 C15 C14 61.5(5) .
Ir2 C11 C15 C20 -123.7(7) .
Ir2 C12 C13 C14 -61.5(5) .
Ir2 C12 C13 C18 121.7(8) .
Ir2 C13 C14 C15 -60.3(5) .
Ir2 C13 C14 C19 121.9(8) .
Ir2 C14 C15 C11 -62.7(5) .
Ir2 C14 C15 C20 122.6(8) .
Ir3 O6 C45 O5 173.6(5) .
Ir3 O6 C45 C46 -4.6(7) .
Ir3 O7 C47 O8 4.6(9) .
Ir3 O7 C47 C48 -174.8(4) .
Ir3 N3 C46 C45 24.8(6) .
Ir3 C21 C22 C23 -60.8(5) .
Ir3 C21 C22 C27 123.8(8) .
Ir3 C21 C25 C24 60.5(5) .
Ir3 C21 C25 C30 -122.7(7) .
Ir3 C22 C23 C24 -60.3(5) .
Ir3 C22 C23 C28 118.4(8) .
Ir3 C23 C24 C25 -61.4(5) .
Ir3 C23 C24 C29 121.5(8) .
Ir3 C24 C25 C21 -61.5(5) .
Ir3 C24 C25 C30 121.8(7) .
Ir4 O2 C41 O1 7.5(9) .
Ir4 O2 C41 C42 -172.3(4) .
Ir4 O8 C47 O7 -177.4(5) 2_656
Ir4 O8 C47 C48 2.0(7) 2_656
Ir4 N4 C48 C47 32.2(6) 2_656
Ir4 C31 C32 C33 -59.2(5) .
Ir4 C31 C32 C37 120.2(7) .
Ir4 C31 C35 C34 60.8(5) .
Ir4 C31 C35 C40 -120.9(8) .
Ir4 C32 C33 C34 -61.5(5) .
Ir4 C32 C33 C38 124.9(7) .
Ir4 C33 C34 C35 -60.9(5) .
Ir4 C33 C34 C39 120.9(8) .
Ir4 C34 C35 C31 -61.2(5) .
Ir4 C34 C35 C40 120.6(8) .
O1 C41 C42 N1 16.6(8) .
O2 C41 C42 N1 -163.6(5) .
O3 C43 C44 N2 -156.6(6) .
O4 C43 C44 N2 23.6(8) .
O5 C45 C46 N3 167.6(5) .
O6 C45 C46 N3 -14.0(8) .
O7 C47 C48 N4 156.2(6) .
O8 C47 C48 N4 -23.2(8) .
C1 C2 C3 Ir1 60.2(5) .
C1 C2 C3 C4 -0.8(8) .
C1 C2 C3 C8 178.9(7) .
C2 C1 C5 Ir1 -61.8(5) .
C2 C1 C5 C4 -1.8(8) .
C2 C1 C5 C10 178.7(7) .
C2 C3 C4 Ir1 60.6(5) .
C2 C3 C4 C5 -0.4(8) .
C2 C3 C4 C9 -173.3(7) .
C3 C4 C5 Ir1 60.1(4) .
C3 C4 C5 C1 1.3(8) .
C3 C4 C5 C10 -179.2(7) .
C5 C1 C2 Ir1 62.2(5) .
C5 C1 C2 C3 1.6(8) .
C5 C1 C2 C7 -179.5(6) .
C6 C1 C2 Ir1 -123.1(8) .
C6 C1 C2 C3 176.4(7) .
C6 C1 C2 C7 -4.8(12) .
C6 C1 C5 Ir1 123.2(8) .
C6 C1 C5 C4 -176.8(7) .
C6 C1 C5 C10 3.7(12) .
C7 C2 C3 Ir1 -118.6(7) .
C7 C2 C3 C4 -179.7(6) .
C7 C2 C3 C8 0.0(11) .
C8 C3 C4 Ir1 -119.1(7) .
C8 C3 C4 C5 179.9(6) .
C8 C3 C4 C9 7.0(11) .
C9 C4 C5 Ir1 -126.5(7) .
C9 C4 C5 C1 174.7(7) .
C9 C4 C5 C10 -5.8(12) .
C11 C12 C13 Ir2 60.5(5) .
C11 C12 C13 C14 -1.0(8) .
C11 C12 C13 C18 -177.8(7) .
C12 C11 C15 Ir2 -59.9(5) .
C12 C11 C15 C14 1.6(8) .
C12 C11 C15 C20 176.3(7) .
C12 C13 C14 Ir2 62.2(5) .
C12 C13 C14 C15 2.0(8) .
C12 C13 C14 C19 -175.9(7) .
C13 C14 C15 Ir2 60.5(5) .
C13 C14 C15 C11 -2.2(8) .
C13 C14 C15 C20 -176.9(7) .
C15 C11 C12 Ir2 58.8(5) .
C15 C11 C12 C13 -0.4(8) .
C15 C11 C12 C17 -175.4(7) .
C16 C11 C12 Ir2 -122.0(7) .
C16 C11 C12 C13 178.7(6) .
C16 C11 C12 C17 3.8(11) .
C16 C11 C15 Ir2 120.9(7) .
C16 C11 C15 C14 -177.5(6) .
C16 C11 C15 C20 -2.8(11) .
C17 C12 C13 Ir2 -124.5(7) .
C17 C12 C13 C14 174.0(7) .
C17 C12 C13 C18 -2.8(12) .
C18 C13 C14 Ir2 -121.0(8) .
C18 C13 C14 C15 178.7(7) .
C18 C13 C14 C19 0.9(13) .
C19 C14 C15 Ir2 -121.6(8) .
C19 C14 C15 C11 175.6(7) .
C19 C14 C15 C20 0.9(13) .
C21 C22 C23 Ir3 61.1(5) .
C21 C22 C23 C24 0.8(8) .
C21 C22 C23 C28 179.5(8) .
C22 C21 C25 Ir3 -60.4(5) .
C22 C21 C25 C24 0.1(7) .
C22 C21 C25 C30 176.9(7) .
C22 C23 C24 Ir3 60.7(5) .
C22 C23 C24 C25 -0.7(8) .
C22 C23 C24 C29 -177.8(7) .
C23 C24 C25 Ir3 61.9(5) .
C23 C24 C25 C21 0.4(8) .
C23 C24 C25 C30 -176.3(7) .
C25 C21 C22 Ir3 60.2(4) .
C25 C21 C22 C23 -0.5(8) .
C25 C21 C22 C27 -176.0(7) .
C26 C21 C22 Ir3 -120.6(7) .
C26 C21 C22 C23 178.6(7) .
C26 C21 C22 C27 3.2(12) .
C26 C21 C25 Ir3 120.5(7) .
C26 C21 C25 C24 -179.1(7) .
C26 C21 C25 C30 -2.3(11) .
C27 C22 C23 Ir3 -123.7(8) .
C27 C22 C23 C24 176.0(7) .
C27 C22 C23 C28 -5.3(13) .
C28 C23 C24 Ir3 -118.0(8) .
C28 C23 C24 C25 -179.5(7) .
C28 C23 C24 C29 3.5(13) .
C29 C24 C25 Ir3 -120.9(8) .
C29 C24 C25 C21 177.6(7) .
C29 C24 C25 C30 0.9(12) .
C31 C32 C33 Ir4 59.8(5) .
C31 C32 C33 C34 -1.7(8) .
C31 C32 C33 C38 -175.3(7) .
C32 C31 C35 Ir4 -61.4(5) .
C32 C31 C35 C34 -0.7(8) .
C32 C31 C35 C40 177.6(7) .
C32 C33 C34 Ir4 62.2(5) .
C32 C33 C34 C35 1.3(8) .
C32 C33 C34 C39 -176.9(7) .
C33 C34 C35 Ir4 60.8(5) .
C33 C34 C35 C31 -0.4(8) .
C33 C34 C35 C40 -178.7(7) .
C35 C31 C32 Ir4 60.7(5) .
C35 C31 C32 C33 1.5(8) .
C35 C31 C32 C37 -179.1(6) .
C36 C31 C32 Ir4 -122.1(8) .
C36 C31 C32 C33 178.7(7) .
C36 C31 C32 C37 -1.9(12) .
C36 C31 C35 Ir4 121.3(8) .
C36 C31 C35 C34 -177.9(7) .
C36 C31 C35 C40 0.4(13) .
C37 C32 C33 Ir4 -119.6(7) .
C37 C32 C33 C34 178.8(7) .
C37 C32 C33 C38 5.3(11) .
C38 C33 C34 Ir4 -124.2(7) .
C38 C33 C34 C35 174.8(7) .
C38 C33 C34 C39 -3.3(12) .
C39 C34 C35 Ir4 -121.1(8) .
C39 C34 C35 C31 177.7(8) .
C39 C34 C35 C40 -0.5(13) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 -0.544 0.500 683.2 152.2
2 0.000 -0.679 0.000 683.2 152.2
3 0.500 -0.584 0.000 683.2 152.2
4 0.500 -0.247 0.500 683.2 152.2
