#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016991.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_7016991
loop_
_publ_author_name
'Ho, Joanne H. H.'
'Wagler, Jörg'
'Willis, Anthony C.'
'Messerle, Barbara A.'
_publ_section_title
;
 Synthesis and structures of homo- and heterobimetallic rhodium(i) and/or
 iridium(i) complexes of binucleating bis(1-pyrazolyl)methane ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11031
_journal_page_last               11042
_journal_paper_doi               10.1039/c1dt10499c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C24 H18 Ir2 N8 O4, 2(C32 H12 B F24), 6(C4 H8 O)'
_chemical_formula_sum            'C112 H90 B2 F48 Ir2 N8 O10'
_chemical_formula_weight         3025.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.3880(10)
_cell_angle_beta                 100.9730(10)
_cell_angle_gamma                108.2100(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6310(3)
_cell_length_b                   13.8922(3)
_cell_length_c                   18.4681(4)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.15
_cell_volume                     2980.90(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep32 (Farugia)'
_computing_publication_material  'Shelx-97/ciftab(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48457
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  0.4374
_exptl_absorpt_correction_T_min  0.3346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         14341
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+2.0239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                11743
_reflns_number_total             14341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10499c.txt
_cod_data_source_block           compound9
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016991
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.1383(3) 0.6851(2) 0.68465(15) 0.0629(7) Uani 1 1 d . A 1
C45 C 0.1694(5) 0.7657(3) 0.6435(2) 0.0697(12) Uani 1 1 d . A 1
H45A H 0.2361 0.8231 0.6743 0.084 Uiso 1 1 calc R A 1
H45B H 0.1050 0.7917 0.6295 0.084 Uiso 1 1 calc R A 1
C46 C 0.1989(3) 0.7265(3) 0.5750(2) 0.0581(10) Uani 1 1 d . A 1
H46A H 0.2815 0.7585 0.5769 0.070 Uiso 1 1 calc R A 1
H46B H 0.1536 0.7397 0.5295 0.070 Uiso 1 1 calc R A 1
C47 C 0.1683(4) 0.6129(3) 0.5767(2) 0.0696(12) Uani 1 1 d . A 1
H47A H 0.0903 0.5745 0.5459 0.084 Uiso 1 1 calc R A 1
H47B H 0.2237 0.5856 0.5584 0.084 Uiso 1 1 calc R A 1
C48 C 0.1742(3) 0.6064(3) 0.6567(2) 0.0520(8) Uani 1 1 d . A 1
H48A H 0.1233 0.5386 0.6627 0.062 Uiso 1 1 calc R A 1
H48B H 0.2535 0.6162 0.6834 0.062 Uiso 1 1 calc R A 1
O4 O 0.8382(7) 0.1604(5) 0.8743(4) 0.0826(13) Uani 0.61 1 d PD B 1
C49 C 0.8213(7) 0.2534(6) 0.8602(5) 0.0826(13) Uani 0.61 1 d PD B 1
H49A H 0.8142 0.2579 0.8064 0.099 Uiso 0.61 1 calc PR B 1
H49B H 0.8877 0.3125 0.8892 0.099 Uiso 0.61 1 calc PR B 1
C50 C 0.7167(7) 0.2560(7) 0.8820(5) 0.0826(13) Uani 0.61 1 d PD B 1
H50A H 0.7227 0.3268 0.9015 0.099 Uiso 0.61 1 calc PR B 1
H50B H 0.6486 0.2260 0.8398 0.099 Uiso 0.61 1 calc PR B 1
C51 C 0.7134(7) 0.1922(6) 0.9407(5) 0.0826(13) Uani 0.61 1 d PD B 1
H51A H 0.7375 0.2363 0.9904 0.099 Uiso 0.61 1 calc PR B 1
H51B H 0.6342 0.1449 0.9350 0.099 Uiso 0.61 1 calc PR B 1
C52 C 0.7901(8) 0.1331(7) 0.9357(5) 0.0826(13) Uani 0.61 1 d PD B 1
H52A H 0.8509 0.1506 0.9822 0.099 Uiso 0.61 1 calc PR B 1
H52B H 0.7469 0.0585 0.9273 0.099 Uiso 0.61 1 calc PR B 1
O4A O 0.8185(13) 0.1471(11) 0.8577(5) 0.101(2) Uani 0.39 1 d PD C 2
C49A C 0.7443(14) 0.1833(12) 0.8090(7) 0.101(2) Uani 0.39 1 d PD C 2
H49C H 0.6824 0.1255 0.7747 0.121 Uiso 0.39 1 calc PR C 2
H49D H 0.7868 0.2302 0.7791 0.121 Uiso 0.39 1 calc PR C 2
C50A C 0.6981(15) 0.2376(15) 0.8597(6) 0.101(2) Uani 0.39 1 d PD C 2
H50C H 0.6165 0.1980 0.8557 0.121 Uiso 0.39 1 calc PR C 2
H50D H 0.7028 0.3056 0.8456 0.121 Uiso 0.39 1 calc PR C 2
C51A C 0.7633(15) 0.2509(13) 0.9365(7) 0.101(2) Uani 0.39 1 d PD C 2
H51C H 0.7121 0.2394 0.9717 0.121 Uiso 0.39 1 calc PR C 2
H51D H 0.8213 0.3205 0.9520 0.121 Uiso 0.39 1 calc PR C 2
C52A C 0.8179(16) 0.1724(13) 0.9335(7) 0.101(2) Uani 0.39 1 d PD C 2
H52C H 0.8971 0.1993 0.9647 0.121 Uiso 0.39 1 calc PR C 2
H52D H 0.7741 0.1110 0.9519 0.121 Uiso 0.39 1 calc PR C 2
O5 O 0.2080(7) 0.9759(6) 0.3111(3) 0.1023(14) Uani 0.61 1 d PD D 1
C53 C 0.1598(10) 0.9905(8) 0.3747(4) 0.1023(14) Uani 0.61 1 d PD D 1
H53A H 0.0752 0.9657 0.3589 0.123 Uiso 0.61 1 calc PR D 1
H53B H 0.1864 1.0644 0.3959 0.123 Uiso 0.61 1 calc PR D 1
C54 C 0.1964(11) 0.9330(8) 0.4315(5) 0.1023(14) Uani 0.61 1 d PD D 1
H54A H 0.1410 0.8625 0.4250 0.123 Uiso 0.61 1 calc PR D 1
H54B H 0.2076 0.9687 0.4828 0.123 Uiso 0.61 1 calc PR D 1
C55 C 0.3115(10) 0.9321(8) 0.4143(4) 0.1023(14) Uani 0.61 1 d PD D 1
H55A H 0.3755 0.9935 0.4428 0.123 Uiso 0.61 1 calc PR D 1
H55B H 0.3277 0.8699 0.4276 0.123 Uiso 0.61 1 calc PR D 1
C56 C 0.2971(9) 0.9326(8) 0.3336(4) 0.1023(14) Uani 0.61 1 d PD D 1
H56A H 0.3696 0.9747 0.3226 0.123 Uiso 0.61 1 calc PR D 1
H56B H 0.2748 0.8618 0.3063 0.123 Uiso 0.61 1 calc PR D 1
O5A O 0.1902(11) 1.0110(8) 0.3277(6) 0.123(3) Uani 0.39 1 d PD E 2
C53A C 0.1164(16) 1.0334(11) 0.3730(8) 0.123(3) Uani 0.39 1 d PD E 2
H53C H 0.0460 1.0370 0.3407 0.148 Uiso 0.39 1 calc PR E 2
H53D H 0.1565 1.1004 0.4064 0.148 Uiso 0.39 1 calc PR E 2
C54A C 0.0869(15) 0.9510(10) 0.4176(8) 0.123(3) Uani 0.39 1 d PD E 2
H54C H 0.0092 0.9008 0.3956 0.148 Uiso 0.39 1 calc PR E 2
H54D H 0.0915 0.9786 0.4699 0.148 Uiso 0.39 1 calc PR E 2
C55A C 0.1809(18) 0.9026(12) 0.4125(9) 0.123(3) Uani 0.39 1 d PD E 2
H55C H 0.2261 0.9064 0.4633 0.148 Uiso 0.39 1 calc PR E 2
H55D H 0.1445 0.8293 0.3895 0.148 Uiso 0.39 1 calc PR E 2
C56A C 0.2572(14) 0.9567(12) 0.3675(8) 0.123(3) Uani 0.39 1 d PD E 2
H56C H 0.3302 1.0049 0.3995 0.148 Uiso 0.39 1 calc PR E 2
H56D H 0.2739 0.9079 0.3325 0.148 Uiso 0.39 1 calc PR E 2
Ir1 Ir 0.182890(13) 0.927078(11) 0.841914(9) 0.03355(5) Uani 0.88 1 d PD F 1
O1 O 0.4320(2) 1.0357(3) 0.9084(3) 0.1023(17) Uani 0.88 1 d PD F 1
O2 O 0.2321(3) 0.7337(3) 0.8651(3) 0.0718(10) Uani 0.88 1 d PD F 1
C1 C 0.3368(3) 0.9958(3) 0.8831(3) 0.0563(12) Uani 0.88 1 d PD F 1
C2 C 0.2109(3) 0.8061(3) 0.8563(3) 0.0447(9) Uani 0.88 1 d PD F 1
Ir2 Ir 0.17198(12) 0.95190(10) 0.82468(8) 0.03355(5) Uani 0.12 1 d PD G 2
O1A O 0.4188(7) 1.0827(18) 0.869(2) 0.1023(17) Uani 0.12 1 d PD G 2
O2A O 0.246(3) 0.7732(19) 0.858(3) 0.0718(10) Uani 0.12 1 d PD G 2
C1A C 0.3247(8) 1.033(2) 0.853(2) 0.0563(12) Uani 0.12 1 d PD G 2
C2A C 0.220(3) 0.842(2) 0.846(2) 0.0447(9) Uani 0.12 1 d PD G 2
C9 C -0.0460(3) 0.9974(2) 0.83911(17) 0.0355(6) Uani 0.88 1 d PD F 1
H9 H -0.1156 1.0181 0.8268 0.043 Uiso 0.88 1 calc PR F 1
N2 N 0.0468(2) 1.0713(2) 0.81615(18) 0.0334(7) Uani 0.88 1 d PD F 1
N1 N 0.1509(2) 1.0595(2) 0.82092(17) 0.0330(7) Uani 0.88 1 d PD F 1
C3 C 0.2143(4) 1.1417(3) 0.7966(2) 0.0434(9) Uani 0.88 1 d PD F 1
H3 H 0.2916 1.1547 0.7935 0.052 Uiso 0.88 1 calc PR F 1
C4 C 0.1515(4) 1.2044(3) 0.7768(2) 0.0507(11) Uani 0.88 1 d PD F 1
H4 H 0.1764 1.2668 0.7578 0.061 Uiso 0.88 1 calc PR F 1
C5 C 0.0458(4) 1.1578(3) 0.7901(2) 0.0438(10) Uani 0.88 1 d PD F 1
H5 H -0.0169 1.1825 0.7823 0.053 Uiso 0.88 1 calc PR F 1
C9A C -0.0460(3) 0.9974(2) 0.83911(17) 0.0355(6) Uani 0.12 1 d PD G 2
H9A H -0.1207 1.0100 0.8327 0.043 Uiso 0.12 1 calc PR G 2
N2A N 0.0152(15) 1.0745(16) 0.7994(15) 0.0334(7) Uani 0.12 1 d PD G 2
N1A N 0.1247(16) 1.0770(10) 0.8023(16) 0.0330(7) Uani 0.12 1 d PD G 2
C3A C 0.175(2) 1.1583(18) 0.7717(18) 0.0434(9) Uani 0.12 1 d PD G 2
H3A H 0.2498 1.1765 0.7628 0.052 Uiso 0.12 1 calc PR G 2
C4A C 0.099(2) 1.2109(19) 0.7553(19) 0.0507(11) Uani 0.12 1 d PD G 2
H4A H 0.1125 1.2713 0.7331 0.061 Uiso 0.12 1 calc PR G 2
C5A C 0.002(2) 1.1596(19) 0.777(2) 0.0438(10) Uani 0.12 1 d PD G 2
H5A H -0.0629 1.1806 0.7761 0.053 Uiso 0.12 1 calc PR G 2
N4 N -0.0709(6) 0.8974(4) 0.7945(6) 0.0317(11) Uani 0.88 1 d PD F 1
N3 N 0.0110(3) 0.8531(7) 0.7928(10) 0.0309(8) Uani 0.88 1 d PD F 1
C6 C -0.0429(8) 0.7604(7) 0.7505(7) 0.0394(19) Uani 0.88 1 d PD F 1
H6 H -0.0070 0.7123 0.7386 0.047 Uiso 0.88 1 calc PR F 1
C7 C -0.1589(8) 0.7448(6) 0.7264(4) 0.0451(18) Uani 0.88 1 d PD F 1
H7 H -0.2164 0.6850 0.6968 0.054 Uiso 0.88 1 calc PR F 1
C8 C -0.1729(5) 0.8336(4) 0.7542(7) 0.0416(11) Uani 0.88 1 d PD F 1
H8 H -0.2428 0.8477 0.7463 0.050 Uiso 0.88 1 calc PR F 1
N4A N -0.084(5) 0.893(3) 0.799(5) 0.0317(11) Uani 0.12 1 d PD G 2
N3A N 0.0033(17) 0.855(5) 0.796(7) 0.0309(8) Uani 0.12 1 d PD G 2
C6A C -0.042(6) 0.770(6) 0.744(6) 0.0394(19) Uani 0.12 1 d PD G 2
H6A H -0.0014 0.7278 0.7289 0.047 Uiso 0.12 1 calc PR G 2
C7A C -0.157(6) 0.753(5) 0.715(4) 0.0451(18) Uani 0.12 1 d PD G 2
H7A H -0.2079 0.7030 0.6746 0.054 Uiso 0.12 1 calc PR G 2
C8A C -0.183(3) 0.824(2) 0.759(5) 0.0416(11) Uani 0.12 1 d PD G 2
H8A H -0.2577 0.8252 0.7599 0.050 Uiso 0.12 1 calc PR G 2
C10 C -0.0172(2) 0.9977(2) 0.92288(16) 0.0317(6) Uani 1 1 d . . .
C11 C 0.0593(3) 1.0829(2) 0.97155(18) 0.0415(7) Uani 1 1 d . . .
H11 H 0.1003 1.1406 0.9523 0.050 Uiso 1 1 calc R . .
C12 C -0.0772(3) 0.9144(2) 0.95219(18) 0.0399(7) Uani 1 1 d . . .
H12 H -0.1309 0.8553 0.9195 0.048 Uiso 1 1 calc R . .
B1 B 0.5101(2) 0.5349(2) 0.25689(15) 0.0230(5) Uani 1 1 d . . .
F1 F 0.4492(2) 0.6850(4) 0.0052(2) 0.1011(17) Uani 0.76 1 d PD H 1
F2 F 0.6204(4) 0.78333(17) 0.0286(2) 0.0906(13) Uani 0.76 1 d PD H 1
F3 F 0.5636(3) 0.6557(3) -0.05251(12) 0.0649(10) Uani 0.76 1 d PD H 1
F1A F 0.6132(11) 0.6956(14) -0.0374(6) 0.1011(17) Uani 0.24 1 d PD H 2
F2A F 0.4478(4) 0.6429(7) -0.0212(8) 0.0906(13) Uani 0.24 1 d PD H 2
F3A F 0.5542(12) 0.7753(5) 0.0449(5) 0.0649(10) Uani 0.24 1 d PD H 2
F4 F 0.91609(17) 0.60451(18) 0.12039(14) 0.0649(6) Uani 1 1 d . . .
F5 F 0.81447(19) 0.45392(17) 0.06458(12) 0.0599(6) Uani 1 1 d . . .
F6 F 0.86058(19) 0.4823(2) 0.18354(13) 0.0720(7) Uani 1 1 d . . .
F7 F 0.5234(3) 0.1779(2) 0.14814(17) 0.0706(9) Uani 0.82 1 d PD I 1
F8 F 0.3679(2) 0.1034(3) 0.1703(3) 0.1071(15) Uani 0.82 1 d PD I 1
F9 F 0.5192(5) 0.0894(3) 0.23224(19) 0.1058(15) Uani 0.82 1 d PD I 1
F7A F 0.4088(16) 0.0696(5) 0.2190(9) 0.0706(9) Uani 0.18 1 d PD I 2
F8A F 0.5736(7) 0.1402(14) 0.2132(12) 0.1071(15) Uani 0.18 1 d PD I 2
F9A F 0.436(3) 0.1576(16) 0.1334(3) 0.1058(15) Uani 0.18 1 d PD I 2
F10 F 0.5062(5) 0.2295(3) 0.48399(17) 0.0920(13) Uani 0.81 1 d PD J 1
F11 F 0.3747(3) 0.2895(6) 0.4659(2) 0.142(2) Uani 0.81 1 d PD J 1
F12 F 0.5439(5) 0.3869(2) 0.50870(14) 0.0957(14) Uani 0.81 1 d PD J 1
F110 F 0.4283(16) 0.3632(12) 0.4879(8) 0.0920(13) Uani 0.19 1 d PD J 2
F111 F 0.5790(6) 0.333(3) 0.5067(6) 0.142(2) Uani 0.19 1 d PD J 2
F112 F 0.424(2) 0.2126(6) 0.4673(8) 0.0957(14) Uani 0.19 1 d PD J 2
F13 F 0.9380(3) 0.8039(2) 0.5076(2) 0.1281(15) Uani 1 1 d . . .
F14 F 0.9361(2) 0.6798(3) 0.43114(19) 0.1137(12) Uani 1 1 d . . .
F15 F 0.8446(3) 0.6523(3) 0.51303(18) 0.1132(12) Uani 1 1 d . . .
F16 F 0.7332(3) 0.99838(19) 0.3749(2) 0.1291(14) Uani 1 1 d . . .
F17 F 0.5737(4) 0.9358(2) 0.4000(2) 0.1340(16) Uani 1 1 d . . .
F18 F 0.5895(3) 0.92624(19) 0.28836(15) 0.0888(9) Uani 1 1 d . . .
F19 F 0.0678(2) 0.45483(19) 0.04646(11) 0.0700(7) Uani 1 1 d . . .
F20 F 0.00347(17) 0.3324(2) 0.10305(11) 0.0698(7) Uani 1 1 d . . .
F21 F 0.14329(16) 0.33877(16) 0.05265(11) 0.0510(5) Uani 1 1 d . . .
F22 F 0.1274(3) 0.5259(3) 0.38442(17) 0.1132(12) Uani 1 1 d . . .
F23 F 0.0818(2) 0.6254(3) 0.31721(14) 0.0936(10) Uani 1 1 d . . .
F24 F 0.2446(2) 0.6731(2) 0.39034(16) 0.0991(11) Uani 1 1 d . . .
C13 C 0.5654(2) 0.55099(19) 0.18379(13) 0.0226(5) Uani 1 1 d . . .
C14 C 0.5311(2) 0.60291(19) 0.12745(13) 0.0244(5) Uani 1 1 d . . .
H14 H 0.4656 0.6227 0.1274 0.029 Uiso 1 1 calc R . .
C15 C 0.5900(2) 0.6265(2) 0.07135(14) 0.0273(5) Uani 1 1 d . . .
C16 C 0.6853(2) 0.5990(2) 0.06904(15) 0.0322(6) Uani 1 1 d . . .
H16 H 0.7244 0.6139 0.0301 0.039 Uiso 1 1 calc R . .
C17 C 0.7226(2) 0.5491(2) 0.12503(15) 0.0304(6) Uani 1 1 d . . .
C18 C 0.6640(2) 0.5256(2) 0.18080(14) 0.0264(5) Uani 1 1 d . . .
H18 H 0.6914 0.4911 0.2183 0.032 Uiso 1 1 calc R . .
C19 C 0.55492(17) 0.68699(16) 0.01426(12) 0.0339(6) Uani 1 1 d . . .
C20 C 0.8279(3) 0.5222(3) 0.12379(18) 0.0407(7) Uani 1 1 d . . .
C21 C 0.5069(2) 0.42563(19) 0.28483(14) 0.0232(5) Uani 1 1 d . . .
C22 C 0.4981(2) 0.3388(2) 0.23623(14) 0.0254(5) Uani 1 1 d . . .
H22 H 0.5006 0.3446 0.1857 0.031 Uiso 1 1 calc R . .
C23 C 0.4859(2) 0.2444(2) 0.25905(15) 0.0291(5) Uani 1 1 d . . .
C24 C 0.4812(2) 0.2327(2) 0.33219(16) 0.0344(6) Uani 1 1 d . . .
H24 H 0.4732 0.1682 0.3482 0.041 Uiso 1 1 calc R . .
C25 C 0.4887(2) 0.3172(2) 0.38115(15) 0.0341(6) Uani 1 1 d . . .
C26 C 0.5010(2) 0.4114(2) 0.35798(14) 0.0283(5) Uani 1 1 d . . .
H26 H 0.5055 0.4681 0.3930 0.034 Uiso 1 1 calc R . .
C27 C 0.47475(19) 0.1542(2) 0.20340(15) 0.0409(7) Uani 1 1 d . . .
C28 C 0.4796(2) 0.30601(17) 0.45986(18) 0.0533(9) Uani 1 1 d . . .
C29 C 0.5942(2) 0.6353(2) 0.31819(14) 0.0248(5) Uani 1 1 d . . .
C30 C 0.6922(2) 0.6346(2) 0.36824(15) 0.0294(5) Uani 1 1 d . . .
H30 H 0.7058 0.5715 0.3713 0.035 Uiso 1 1 calc R . .
C31 C 0.7702(2) 0.7240(2) 0.41370(16) 0.0370(6) Uani 1 1 d . . .
C32 C 0.7537(3) 0.8166(2) 0.41061(17) 0.0400(7) Uani 1 1 d . . .
H32 H 0.8070 0.8775 0.4416 0.048 Uiso 1 1 calc R . .
C33 C 0.6576(3) 0.8194(2) 0.36122(16) 0.0359(6) Uani 1 1 d . . .
C34 C 0.5805(2) 0.7309(2) 0.31635(15) 0.0297(6) Uani 1 1 d . . .
H34 H 0.5156 0.7352 0.2829 0.036 Uiso 1 1 calc R . .
C35 C 0.8720(3) 0.7162(3) 0.4658(2) 0.0593(10) Uani 1 1 d . . .
C36 C 0.6366(4) 0.9186(3) 0.3564(2) 0.0577(10) Uani 1 1 d . . .
C37 C 0.3760(2) 0.52859(19) 0.24044(13) 0.0228(5) Uani 1 1 d . . .
C38 C 0.2978(2) 0.47177(19) 0.17462(13) 0.0231(5) Uani 1 1 d . . .
H38 H 0.3251 0.4428 0.1365 0.028 Uiso 1 1 calc R . .
C39 C 0.1812(2) 0.4562(2) 0.16310(14) 0.0251(5) Uani 1 1 d . . .
C40 C 0.1383(2) 0.4974(2) 0.21753(15) 0.0297(6) Uani 1 1 d . . .
H40 H 0.0588 0.4874 0.2098 0.036 Uiso 1 1 calc R . .
C41 C 0.2141(2) 0.5533(2) 0.28318(15) 0.0295(5) Uani 1 1 d . . .
C42 C 0.3303(2) 0.5681(2) 0.29487(14) 0.0266(5) Uani 1 1 d . . .
H42 H 0.3801 0.6061 0.3410 0.032 Uiso 1 1 calc R . .
C43 C 0.1002(2) 0.3963(2) 0.09216(15) 0.0317(6) Uani 1 1 d . . .
C44 C 0.1679(3) 0.5950(3) 0.34335(19) 0.0477(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'
B B 0.0013 0.0007 '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'
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'
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
C48 O3 C45 107.6(3) . .
O3 C45 C46 108.8(3) . .
O3 C45 H45A 109.9 . .
C46 C45 H45A 109.9 . .
O3 C45 H45B 109.9 . .
C46 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
C45 C46 C47 103.3(3) . .
C45 C46 H46A 111.1 . .
C47 C46 H46A 111.1 . .
C45 C46 H46B 111.1 . .
C47 C46 H46B 111.1 . .
H46A C46 H46B 109.1 . .
C48 C47 C46 103.3(3) . .
C48 C47 H47A 111.1 . .
C46 C47 H47A 111.1 . .
C48 C47 H47B 111.1 . .
C46 C47 H47B 111.1 . .
H47A C47 H47B 109.1 . .
O3 C48 C47 105.8(3) . .
O3 C48 H48A 110.6 . .
C47 C48 H48A 110.6 . .
O3 C48 H48B 110.6 . .
C47 C48 H48B 110.6 . .
H48A C48 H48B 108.7 . .
C49 O4 C52 106.5(5) . .
O4 C49 C50 108.7(5) . .
O4 C49 H49A 109.9 . .
C50 C49 H49A 109.9 . .
O4 C49 H49B 109.9 . .
C50 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
C51 C50 C49 100.8(5) . .
C51 C50 H50A 111.6 . .
C49 C50 H50A 111.6 . .
C51 C50 H50B 111.6 . .
C49 C50 H50B 111.6 . .
H50A C50 H50B 109.4 . .
C52 C51 C50 109.6(6) . .
C52 C51 H51A 109.7 . .
C50 C51 H51A 109.7 . .
C52 C51 H51B 109.7 . .
C50 C51 H51B 109.7 . .
H51A C51 H51B 108.2 . .
O4 C52 C51 105.7(5) . .
O4 C52 H52A 110.6 . .
C51 C52 H52A 110.6 . .
O4 C52 H52B 110.6 . .
C51 C52 H52B 110.6 . .
H52A C52 H52B 108.7 . .
C52A O4A C49A 112.4(10) . .
O4A C49A C50A 103.5(10) . .
O4A C49A H49C 111.1 . .
C50A C49A H49C 111.1 . .
O4A C49A H49D 111.1 . .
C50A C49A H49D 111.1 . .
H49C C49A H49D 109.0 . .
C49A C50A C51A 109.6(10) . .
C49A C50A H50C 109.7 . .
C51A C50A H50C 109.7 . .
C49A C50A H50D 109.7 . .
C51A C50A H50D 109.7 . .
H50C C50A H50D 108.2 . .
C50A C51A C52A 103.5(11) . .
C50A C51A H51C 111.1 . .
C52A C51A H51C 111.1 . .
C50A C51A H51D 111.1 . .
C52A C51A H51D 111.1 . .
H51C C51A H51D 109.0 . .
O4A C52A C51A 106.4(10) . .
O4A C52A H52C 110.4 . .
C51A C52A H52C 110.4 . .
O4A C52A H52D 110.4 . .
C51A C52A H52D 110.4 . .
H52C C52A H52D 108.6 . .
C56 O5 C53 108.1(6) . .
O5 C53 C54 109.1(8) . .
O5 C53 H53A 109.9 . .
C54 C53 H53A 109.9 . .
O5 C53 H53B 109.9 . .
C54 C53 H53B 109.9 . .
H53A C53 H53B 108.3 . .
C53 C54 C55 100.9(8) . .
C53 C54 H54A 111.6 . .
C55 C54 H54A 111.6 . .
C53 C54 H54B 111.6 . .
C55 C54 H54B 111.6 . .
H54A C54 H54B 109.4 . .
C56 C55 C54 105.4(8) . .
C56 C55 H55A 110.7 . .
C54 C55 H55A 110.7 . .
C56 C55 H55B 110.7 . .
C54 C55 H55B 110.7 . .
H55A C55 H55B 108.8 . .
O5 C56 C55 106.8(7) . .
O5 C56 H56A 110.4 . .
C55 C56 H56A 110.4 . .
O5 C56 H56B 110.4 . .
C55 C56 H56B 110.4 . .
H56A C56 H56B 108.6 . .
C56A O5A C53A 108.9(11) . .
O5A C53A C54A 107.9(10) . .
O5A C53A H53C 110.1 . .
C54A C53A H53C 110.1 . .
O5A C53A H53D 110.1 . .
C54A C53A H53D 110.1 . .
H53C C53A H53D 108.4 . .
C53A C54A C55A 101.3(11) . .
C53A C54A H54C 111.5 . .
C55A C54A H54C 111.5 . .
C53A C54A H54D 111.5 . .
C55A C54A H54D 111.5 . .
H54C C54A H54D 109.3 . .
C56A C55A C54A 110.7(12) . .
C56A C55A H55C 109.5 . .
C54A C55A H55C 109.5 . .
C56A C55A H55D 109.5 . .
C54A C55A H55D 109.5 . .
H55C C55A H55D 108.1 . .
O5A C56A C55A 102.0(12) . .
O5A C56A H56C 111.4 . .
C55A C56A H56C 111.4 . .
O5A C56A H56D 111.4 . .
C55A C56A H56D 111.4 . .
H56C C56A H56D 109.2 . .
C1 Ir1 C2 87.5(2) . .
C1 Ir1 N1 93.25(17) . .
C2 Ir1 N1 177.46(17) . .
C1 Ir1 N3 178.0(6) . .
C2 Ir1 N3 93.8(4) . .
N1 Ir1 N3 85.3(4) . .
O1 C1 Ir1 178.2(4) . .
O2 C2 Ir1 177.5(3) . .
C1A Ir2 C2A 86.9(16) . .
C1A Ir2 N1A 91.3(12) . .
C2A Ir2 N1A 178.1(13) . .
C1A Ir2 N3A 177(4) . .
C2A Ir2 N3A 90(3) . .
N1A Ir2 N3A 92(3) . .
O1A C1A Ir2 178(4) . .
O2A C2A Ir2 178(3) . .
N4 C9 N2 107.9(4) . .
N4 C9 C10 113.6(5) . .
N2 C9 C10 111.4(3) . .
N4 C9 H9 107.9 . .
N2 C9 H9 107.9 . .
C10 C9 H9 107.9 . .
C5 N2 N1 110.7(3) . .
C5 N2 C9 127.5(3) . .
N1 N2 C9 121.7(3) . .
C3 N1 N2 105.2(3) . .
C3 N1 Ir1 130.0(3) . .
N2 N1 Ir1 123.8(2) . .
N1 C3 C4 110.6(3) . .
N1 C3 H3 124.7 . .
C4 C3 H3 124.7 . .
C5 C4 C3 105.7(3) . .
C5 C4 H4 127.2 . .
C3 C4 H4 127.2 . .
N2 C5 C4 107.8(4) . .
N2 C5 H5 126.1 . .
C4 C5 H5 126.1 . .
C5A N2A N1A 109.7(11) . .
C3A N1A N2A 106.8(11) . .
C3A N1A Ir2 130.8(15) . .
N2A N1A Ir2 120.5(11) . .
N1A C3A C4A 108.5(13) . .
N1A C3A H3A 125.7 . .
C4A C3A H3A 125.7 . .
C5A C4A C3A 107.1(15) . .
C5A C4A H4A 126.5 . .
C3A C4A H4A 126.5 . .
N2A C5A C4A 107.2(13) . .
N2A C5A H5A 126.4 . .
C4A C5A H5A 126.4 . .
C8 N4 N3 110.2(3) . .
C8 N4 C9 127.6(5) . .
N3 N4 C9 122.1(6) . .
C6 N3 N4 105.8(3) . .
C6 N3 Ir1 130.4(5) . .
N4 N3 Ir1 123.6(5) . .
N3 C6 C7 110.3(4) . .
N3 C6 H6 124.9 . .
C7 C6 H6 124.9 . .
C8 C7 C6 105.5(4) . .
C8 C7 H7 127.3 . .
C6 C7 H7 127.3 . .
N4 C8 C7 108.1(4) . .
N4 C8 H8 125.9 . .
C7 C8 H8 125.9 . .
C8A N4A N3A 109.8(16) . .
C6A N3A N4A 105.8(18) . .
C6A N3A Ir2 127(6) . .
N4A N3A Ir2 121(4) . .
N3A C6A C7A 110.0(17) . .
N3A C6A H6A 125.0 . .
C7A C6A H6A 125.0 . .
C8A C7A C6A 105.3(18) . .
C8A C7A H7A 127.3 . .
C6A C7A H7A 127.3 . .
N4A C8A C7A 107(2) . .
N4A C8A H8A 126.3 . .
C7A C8A H8A 126.3 . .
C11 C10 C12 118.6(3) . .
C11 C10 C9 121.5(2) . .
C12 C10 C9 119.5(3) . .
C10 C11 C12 121.0(3) . 2_577
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 2_577 .
C11 C12 C10 120.4(3) 2_577 .
C11 C12 H12 119.8 2_577 .
C10 C12 H12 119.8 . .
C29 B1 C37 112.4(2) . .
C29 B1 C13 102.45(19) . .
C37 B1 C13 113.2(2) . .
C29 B1 C21 113.2(2) . .
C37 B1 C21 103.72(19) . .
C13 B1 C21 112.2(2) . .
C14 C13 C18 115.8(2) . .
C14 C13 B1 123.9(2) . .
C18 C13 B1 119.7(2) . .
C15 C14 C13 122.0(2) . .
C15 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C16 C15 C14 121.0(2) . .
C16 C15 C19 118.2(2) . .
C14 C15 C19 120.7(2) . .
C15 C16 C17 118.3(2) . .
C15 C16 H16 120.9 . .
C17 C16 H16 120.9 . .
C18 C17 C16 120.8(2) . .
C18 C17 C20 121.0(2) . .
C16 C17 C20 118.2(2) . .
C17 C18 C13 122.2(2) . .
C17 C18 H18 118.9 . .
C13 C18 H18 118.9 . .
F3A C19 F1A 112.7(9) . .
F3A C19 F2A 101.6(8) . .
F1A C19 F2A 105.5(9) . .
F1 C19 F3 104.6(3) . .
F1 C19 F2 107.3(3) . .
F3 C19 F2 103.5(3) . .
F1 C19 C15 114.8(2) . .
F3A C19 C15 112.1(4) . .
F1A C19 C15 112.9(6) . .
F2A C19 C15 111.3(6) . .
F3 C19 C15 113.2(2) . .
F2 C19 C15 112.5(2) . .
F5 C20 F6 106.2(3) . .
F5 C20 F4 105.4(2) . .
F6 C20 F4 107.9(3) . .
F5 C20 C17 112.7(3) . .
F6 C20 C17 112.7(2) . .
F4 C20 C17 111.5(3) . .
C22 C21 C26 115.8(2) . .
C22 C21 B1 122.8(2) . .
C26 C21 B1 121.1(2) . .
C23 C22 C21 122.4(2) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C24 C23 C22 120.6(3) . .
C24 C23 C27 120.0(2) . .
C22 C23 C27 119.4(2) . .
C25 C24 C23 118.1(2) . .
C25 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
C24 C25 C26 121.0(2) . .
C24 C25 C28 119.4(2) . .
C26 C25 C28 119.6(2) . .
C25 C26 C21 122.0(3) . .
C25 C26 H26 119.0 . .
C21 C26 H26 119.0 . .
F9A C27 F8A 110.8(15) . .
F9A C27 F7A 107.5(14) . .
F8A C27 F7A 102.4(12) . .
F9 C27 F8 107.8(4) . .
F9 C27 F7 104.8(3) . .
F8 C27 F7 103.7(3) . .
F9 C27 C23 113.6(2) . .
F9A C27 C23 116.5(6) . .
F8A C27 C23 108.4(7) . .
F7A C27 C23 110.4(6) . .
F8 C27 C23 111.7(2) . .
F7 C27 C23 114.5(2) . .
F110 C28 F112 105.7(13) . .
F110 C28 F111 103.6(14) . .
F112 C28 F111 106.3(16) . .
F11 C28 F12 106.8(4) . .
F11 C28 F10 105.1(4) . .
F12 C28 F10 105.4(3) . .
F11 C28 C25 110.4(3) . .
F110 C28 C25 113.9(6) . .
F112 C28 C25 113.5(7) . .
F111 C28 C25 113.0(7) . .
F12 C28 C25 113.5(2) . .
F10 C28 C25 114.9(2) . .
C34 C29 C30 115.8(2) . .
C34 C29 B1 121.0(2) . .
C30 C29 B1 122.7(2) . .
C31 C30 C29 121.8(3) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C32 C31 C30 120.8(3) . .
C32 C31 C35 120.9(3) . .
C30 C31 C35 118.4(3) . .
C31 C32 C33 118.5(3) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 120.6(3) . .
C34 C33 C36 119.4(3) . .
C32 C33 C36 120.0(3) . .
C33 C34 C29 122.5(3) . .
C33 C34 H34 118.7 . .
C29 C34 H34 118.7 . .
F14 C35 F13 107.6(4) . .
F14 C35 F15 103.7(4) . .
F13 C35 F15 105.3(4) . .
F14 C35 C31 112.8(3) . .
F13 C35 C31 113.5(3) . .
F15 C35 C31 113.2(3) . .
F17 C36 F18 107.9(4) . .
F17 C36 F16 106.1(4) . .
F18 C36 F16 103.7(3) . .
F17 C36 C33 113.2(3) . .
F18 C36 C33 113.2(3) . .
F16 C36 C33 112.1(4) . .
C38 C37 C42 116.3(2) . .
C38 C37 B1 121.2(2) . .
C42 C37 B1 122.0(2) . .
C39 C38 C37 122.1(2) . .
C39 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
C40 C39 C38 120.5(2) . .
C40 C39 C43 118.6(2) . .
C38 C39 C43 120.9(2) . .
C41 C40 C39 118.3(2) . .
C41 C40 H40 120.8 . .
C39 C40 H40 120.8 . .
C40 C41 C42 121.2(2) . .
C40 C41 C44 118.7(2) . .
C42 C41 C44 120.2(3) . .
C41 C42 C37 121.7(2) . .
C41 C42 H42 119.2 . .
C37 C42 H42 119.2 . .
F19 C43 F20 105.2(2) . .
F19 C43 F21 105.6(2) . .
F20 C43 F21 106.1(3) . .
F19 C43 C39 113.0(2) . .
F20 C43 C39 112.8(2) . .
F21 C43 C39 113.4(2) . .
F24 C44 F23 106.5(3) . .
F24 C44 F22 105.8(3) . .
F23 C44 F22 104.6(3) . .
F24 C44 C41 113.5(3) . .
F23 C44 C41 113.2(3) . .
F22 C44 C41 112.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C48 1.401(4) .
O3 C45 1.409(5) .
C45 C46 1.488(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.507(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.478(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
O4 C49 1.413(4) .
O4 C52 1.413(4) .
C49 C50 1.463(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.463(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.463(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
O4A C52A 1.413(4) .
O4A C49A 1.413(4) .
C49A C50A 1.462(4) .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
C50A C51A 1.462(4) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C51A C52A 1.463(4) .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
C52A H52C 0.9900 .
C52A H52D 0.9900 .
O5 C56 1.447(6) .
O5 C53 1.447(6) .
C53 C54 1.468(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.549(16) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.468(7) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
O5A C56A 1.447(6) .
O5A C53A 1.448(6) .
C53A C54A 1.468(7) .
C53A H53C 0.9900 .
C53A H53D 0.9900 .
C54A C55A 1.549(16) .
C54A H54C 0.9900 .
C54A H54D 0.9900 .
C55A C56A 1.468(7) .
C55A H55C 0.9900 .
C55A H55D 0.9900 .
C56A H56C 0.9900 .
C56A H56D 0.9900 .
Ir1 C1 1.847(4) .
Ir1 C2 1.855(4) .
Ir1 N1 2.058(3) .
Ir1 N3 2.067(5) .
O1 C1 1.137(4) .
O2 C2 1.136(4) .
Ir2 C1A 1.847(4) .
Ir2 C2A 1.855(4) .
Ir2 N1A 2.058(3) .
Ir2 N3A 2.067(4) .
O1A C1A 1.137(4) .
O2A C2A 1.137(4) .
C9 N4 1.456(4) .
C9 N2 1.458(4) .
C9 C10 1.520(4) .
C9 H9 1.0000 .
N2 C5 1.338(4) .
N2 N1 1.363(4) .
N1 C3 1.344(4) .
C3 C4 1.380(7) .
C3 H3 0.9500 .
C4 C5 1.369(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
N2A C5A 1.338(4) .
N2A N1A 1.363(4) .
N1A C3A 1.344(4) .
C3A C4A 1.380(7) .
C3A H3A 0.9500 .
C4A C5A 1.369(6) .
C4A H4A 0.9500 .
C5A H5A 0.9500 .
N4 C8 1.341(5) .
N4 N3 1.362(4) .
N3 C6 1.339(5) .
C6 C7 1.387(5) .
C6 H6 0.9500 .
C7 C8 1.367(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
N4A C8A 1.343(17) .
N4A N3A 1.362(4) .
N3A C6A 1.339(5) .
C6A C7A 1.387(5) .
C6A H6A 0.9500 .
C7A C8A 1.367(6) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C10 C11 1.377(4) .
C10 C12 1.391(4) .
C11 C12 1.378(4) 2_577
C11 H11 0.9500 .
C12 C11 1.378(4) 2_577
C12 H12 0.9500 .
B1 C29 1.636(4) .
B1 C37 1.636(4) .
B1 C13 1.637(3) .
B1 C21 1.639(4) .
F1 C19 1.3043(18) .
F2 C19 1.3052(18) .
F3 C19 1.3050(18) .
F1A C19 1.3047(19) .
F2A C19 1.3049(19) .
F3A C19 1.3046(19) .
F4 C20 1.340(4) .
F5 C20 1.326(4) .
F6 C20 1.334(4) .
F7 C27 1.305(2) .
F8 C27 1.305(2) .
F9 C27 1.304(2) .
F7A C27 1.305(2) .
F8A C27 1.304(2) .
F9A C27 1.304(2) .
F10 C28 1.302(2) .
F11 C28 1.302(2) .
F12 C28 1.302(2) .
F110 C28 1.302(2) .
F111 C28 1.302(2) .
F112 C28 1.302(2) .
F13 C35 1.310(5) .
F14 C35 1.309(5) .
F15 C35 1.318(5) .
F16 C36 1.326(5) .
F17 C36 1.289(5) .
F18 C36 1.314(5) .
F19 C43 1.322(3) .
F20 C43 1.330(3) .
F21 C43 1.334(3) .
F22 C44 1.317(5) .
F23 C44 1.312(4) .
F24 C44 1.309(4) .
C13 C14 1.399(3) .
C13 C18 1.405(3) .
C14 C15 1.393(3) .
C14 H14 0.9500 .
C15 C16 1.378(4) .
C15 C19 1.495(4) .
C16 C17 1.388(4) .
C16 H16 0.9500 .
C17 C18 1.384(3) .
C17 C20 1.493(4) .
C18 H18 0.9500 .
C21 C22 1.395(4) .
C21 C26 1.396(3) .
C22 C23 1.387(4) .
C22 H22 0.9500 .
C23 C24 1.386(4) .
C23 C27 1.497(4) .
C24 C25 1.380(4) .
C24 H24 0.9500 .
C25 C26 1.388(4) .
C25 C28 1.498(4) .
C26 H26 0.9500 .
C29 C34 1.395(4) .
C29 C30 1.400(4) .
C30 C31 1.394(4) .
C30 H30 0.9500 .
C31 C32 1.371(4) .
C31 C35 1.491(5) .
C32 C33 1.387(5) .
C32 H32 0.9500 .
C33 C34 1.378(4) .
C33 C36 1.489(4) .
C34 H34 0.9500 .
C37 C38 1.397(4) .
C37 C42 1.400(3) .
C38 C39 1.390(3) .
C38 H38 0.9500 .
C39 C40 1.387(4) .
C39 C43 1.486(4) .
C40 C41 1.381(4) .
C40 H40 0.9500 .
C41 C42 1.387(4) .
C41 C44 1.499(4) .
C42 H42 0.9500 .
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_4
C48 O3 C45 C46 14.9(5) .
O3 C45 C46 C47 6.4(5) .
C45 C46 C47 C48 -23.8(5) .
C45 O3 C48 C47 -30.6(5) .
C46 C47 C48 O3 33.8(4) .
C52 O4 C49 C50 -30.0(12) .
O4 C49 C50 C51 28.1(11) .
C49 C50 C51 C52 -16.4(11) .
C49 O4 C52 C51 18.2(11) .
C50 C51 C52 O4 -0.5(12) .
C52A O4A C49A C50A 2(2) .
O4A C49A C50A C51A 12(2) .
C49A C50A C51A C52A -20(2) .
C49A O4A C52A C51A -15(2) .
C50A C51A C52A O4A 21(2) .
C56 O5 C53 C54 -14.4(12) .
O5 C53 C54 C55 27.5(11) .
C53 C54 C55 C56 -30.8(11) .
C53 O5 C56 C55 -6.4(12) .
C54 C55 C56 O5 23.5(11) .
C56A O5A C53A C54A -31.1(17) .
O5A C53A C54A C55A 17.9(17) .
C53A C54A C55A C56A 0.1(19) .
C53A O5A C56A C55A 29.3(15) .
C54A C55A C56A O5A -17.6(18) .
N4 C9 N2 C5 122.6(6) .
C10 C9 N2 C5 -112.1(4) .
N4 C9 N2 N1 -59.0(6) .
C10 C9 N2 N1 66.3(4) .
C5 N2 N1 C3 -0.2(4) .
C9 N2 N1 C3 -178.9(3) .
C5 N2 N1 Ir1 -169.8(3) .
C9 N2 N1 Ir1 11.5(5) .
C1 Ir1 N1 C3 39.2(4) .
N3 Ir1 N1 C3 -139.4(6) .
C1 Ir1 N1 N2 -154.0(3) .
N3 Ir1 N1 N2 27.5(5) .
N2 N1 C3 C4 0.0(4) .
Ir1 N1 C3 C4 168.7(3) .
N1 C3 C4 C5 0.2(5) .
N1 N2 C5 C4 0.4(5) .
C9 N2 C5 C4 179.0(4) .
C3 C4 C5 N2 -0.4(5) .
C5A N2A N1A C3A -8(4) .
C5A N2A N1A Ir2 -174(2) .
C1A Ir2 N1A C3A 38(3) .
N3A Ir2 N1A C3A -143(5) .
C1A Ir2 N1A N2A -160(3) .
N3A Ir2 N1A N2A 19(4) .
N2A N1A C3A C4A 5(4) .
Ir2 N1A C3A C4A 169(2) .
N1A C3A C4A C5A 0(4) .
N1A N2A C5A C4A 8(4) .
C3A C4A C5A N2A -5(4) .
N2 C9 N4 C8 -127.7(9) .
C10 C9 N4 C8 108.3(9) .
N2 C9 N4 N3 56.7(12) .
C10 C9 N4 N3 -67.3(11) .
C8 N4 N3 C6 0.0(15) .
C9 N4 N3 C6 176.3(11) .
C8 N4 N3 Ir1 176.1(10) .
C9 N4 N3 Ir1 -7.5(17) .
C2 Ir1 N3 C6 -31.9(16) .
N1 Ir1 N3 C6 145.7(16) .
C2 Ir1 N3 N4 153.0(13) .
N1 Ir1 N3 N4 -29.5(12) .
N4 N3 C6 C7 -1.1(16) .
Ir1 N3 C6 C7 -176.9(12) .
N3 C6 C7 C8 1.7(14) .
N3 N4 C8 C7 1.1(12) .
C9 N4 C8 C7 -175.0(10) .
C6 C7 C8 N4 -1.7(10) .
C8A N4A N3A C6A 9(12) .
C8A N4A N3A Ir2 163(8) .
C2A Ir2 N3A C6A -56(11) .
N1A Ir2 N3A C6A 124(10) .
C2A Ir2 N3A N4A 156(9) .
N1A Ir2 N3A N4A -24(9) .
N4A N3A C6A C7A -1(13) .
Ir2 N3A C6A C7A -152(9) .
N3A C6A C7A C8A -7(12) .
N3A N4A C8A C7A -14(10) .
C6A C7A C8A N4A 13(10) .
N4 C9 C10 C11 147.3(4) .
N2 C9 C10 C11 25.2(4) .
N4 C9 C10 C12 -39.2(4) .
N2 C9 C10 C12 -161.2(3) .
C12 C10 C11 C12 0.6(5) 2_577
C9 C10 C11 C12 174.2(3) 2_577
C11 C10 C12 C11 -0.6(5) 2_577
C9 C10 C12 C11 -174.3(3) 2_577
C29 B1 C13 C14 -91.4(3) .
C37 B1 C13 C14 30.0(3) .
C21 B1 C13 C14 146.9(2) .
C29 B1 C13 C18 78.9(3) .
C37 B1 C13 C18 -159.7(2) .
C21 B1 C13 C18 -42.8(3) .
C18 C13 C14 C15 0.9(4) .
B1 C13 C14 C15 171.5(2) .
C13 C14 C15 C16 0.2(4) .
C13 C14 C15 C19 -176.7(2) .
C14 C15 C16 C17 -1.3(4) .
C19 C15 C16 C17 175.7(2) .
C15 C16 C17 C18 1.3(4) .
C15 C16 C17 C20 -178.2(3) .
C16 C17 C18 C13 -0.2(4) .
C20 C17 C18 C13 179.3(3) .
C14 C13 C18 C17 -0.9(4) .
B1 C13 C18 C17 -172.0(2) .
C16 C15 C19 F1 161.0(3) .
C14 C15 C19 F1 -22.0(4) .
C16 C15 C19 F3A -120.7(7) .
C14 C15 C19 F3A 56.3(7) .
C16 C15 C19 F1A 7.9(9) .
C14 C15 C19 F1A -175.1(9) .
C16 C15 C19 F2A 126.3(7) .
C14 C15 C19 F2A -56.7(7) .
C16 C15 C19 F3 40.9(4) .
C14 C15 C19 F3 -142.1(3) .
C16 C15 C19 F2 -76.0(4) .
C14 C15 C19 F2 101.0(3) .
C18 C17 C20 F5 115.5(3) .
C16 C17 C20 F5 -65.0(4) .
C18 C17 C20 F6 -4.7(4) .
C16 C17 C20 F6 174.8(3) .
C18 C17 C20 F4 -126.2(3) .
C16 C17 C20 F4 53.3(4) .
C29 B1 C21 C22 -144.2(2) .
C37 B1 C21 C22 93.7(3) .
C13 B1 C21 C22 -28.8(3) .
C29 B1 C21 C26 42.6(3) .
C37 B1 C21 C26 -79.6(3) .
C13 B1 C21 C26 157.9(2) .
C26 C21 C22 C23 -0.9(4) .
B1 C21 C22 C23 -174.5(2) .
C21 C22 C23 C24 0.4(4) .
C21 C22 C23 C27 178.9(2) .
C22 C23 C24 C25 0.3(4) .
C27 C23 C24 C25 -178.2(2) .
C23 C24 C25 C26 -0.3(4) .
C23 C24 C25 C28 177.8(2) .
C24 C25 C26 C21 -0.3(4) .
C28 C25 C26 C21 -178.4(2) .
C22 C21 C26 C25 0.8(4) .
B1 C21 C26 C25 174.6(2) .
C24 C23 C27 F9 -33.8(4) .
C22 C23 C27 F9 147.7(4) .
C24 C23 C27 F9A 154.2(16) .
C22 C23 C27 F9A -24.3(17) .
C24 C23 C27 F8A -80.1(12) .
C22 C23 C27 F8A 101.4(12) .
C24 C23 C27 F7A 31.4(11) .
C22 C23 C27 F7A -147.2(11) .
C24 C23 C27 F8 88.4(4) .
C22 C23 C27 F8 -90.2(4) .
C24 C23 C27 F7 -154.2(3) .
C22 C23 C27 F7 27.3(4) .
C24 C25 C28 F11 -95.0(5) .
C26 C25 C28 F11 83.2(5) .
C24 C25 C28 F110 -145.3(10) .
C26 C25 C28 F110 32.8(11) .
C24 C25 C28 F112 -24.3(14) .
C26 C25 C28 F112 153.8(14) .
C24 C25 C28 F111 96.8(18) .
C26 C25 C28 F111 -85.1(18) .
C24 C25 C28 F12 145.1(4) .
C26 C25 C28 F12 -36.8(4) .
C24 C25 C28 F10 23.6(4) .
C26 C25 C28 F10 -158.3(4) .
C37 B1 C29 C34 -41.7(3) .
C13 B1 C29 C34 80.1(3) .
C21 B1 C29 C34 -158.9(2) .
C37 B1 C29 C30 147.3(2) .
C13 B1 C29 C30 -90.9(3) .
C21 B1 C29 C30 30.1(3) .
C34 C29 C30 C31 0.6(4) .
B1 C29 C30 C31 172.0(2) .
C29 C30 C31 C32 -0.3(4) .
C29 C30 C31 C35 179.6(3) .
C30 C31 C32 C33 0.0(4) .
C35 C31 C32 C33 -179.9(3) .
C31 C32 C33 C34 0.0(4) .
C31 C32 C33 C36 179.8(3) .
C32 C33 C34 C29 0.3(4) .
C36 C33 C34 C29 -179.5(3) .
C30 C29 C34 C33 -0.6(4) .
B1 C29 C34 C33 -172.2(2) .
C32 C31 C35 F14 -120.8(4) .
C30 C31 C35 F14 59.3(5) .
C32 C31 C35 F13 1.9(5) .
C30 C31 C35 F13 -178.0(4) .
C32 C31 C35 F15 121.9(4) .
C30 C31 C35 F15 -58.1(5) .
C34 C33 C36 F17 87.6(4) .
C32 C33 C36 F17 -92.2(5) .
C34 C33 C36 F18 -35.6(5) .
C32 C33 C36 F18 144.6(3) .
C34 C33 C36 F16 -152.4(3) .
C32 C33 C36 F16 27.8(5) .
C29 B1 C37 C38 158.4(2) .
C13 B1 C37 C38 42.9(3) .
C21 B1 C37 C38 -78.9(3) .
C29 B1 C37 C42 -29.9(3) .
C13 B1 C37 C42 -145.5(2) .
C21 B1 C37 C42 92.7(3) .
C42 C37 C38 C39 0.8(3) .
B1 C37 C38 C39 172.9(2) .
C37 C38 C39 C40 0.1(4) .
C37 C38 C39 C43 179.4(2) .
C38 C39 C40 C41 -0.4(4) .
C43 C39 C40 C41 -179.8(2) .
C39 C40 C41 C42 -0.1(4) .
C39 C40 C41 C44 -177.9(3) .
C40 C41 C42 C37 1.0(4) .
C44 C41 C42 C37 178.8(3) .
C38 C37 C42 C41 -1.3(4) .
B1 C37 C42 C41 -173.3(2) .
C40 C39 C43 F19 76.2(3) .
C38 C39 C43 F19 -103.1(3) .
C40 C39 C43 F20 -42.9(4) .
C38 C39 C43 F20 137.7(3) .
C40 C39 C43 F21 -163.6(2) .
C38 C39 C43 F21 17.0(4) .
C40 C41 C44 F24 -157.9(3) .
C42 C41 C44 F24 24.3(5) .
C40 C41 C44 F23 -36.3(4) .
C42 C41 C44 F23 145.9(3) .
C40 C41 C44 F22 82.1(4) .
C42 C41 C44 F22 -95.8(4) .
