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#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019907.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_7019907
loop_
_publ_author_name
'Searles, Keith'
'Pink, Maren'
'Caulton, Kenneth G.'
'Mindiola, Daniel J.'
_publ_section_title
;
 An iridium-pyridylpyrrolide complex exhibiting reversible binding of
 H(2).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9619
_journal_page_last               9622
_journal_paper_doi               10.1039/c2dt30981e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38 H38 Cl2 F12 Ir2 N4, C7 H8'
_chemical_formula_sum            'C45 H46 Cl2 F12 Ir2 N4'
_chemical_formula_weight         1326.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.736(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6456(18)
_cell_length_b                   11.3260(16)
_cell_length_c                   16.451(2)
_cell_measurement_reflns_used    6596
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.45
_cell_volume                     2278.7(5)
_computing_cell_refinement       'APEX II v2009.5.0 (Bruker, 2010)'
_computing_data_collection       'APEX II v2009.5.0 (Bruker, 2010)'
_computing_data_reduction        'APEX II v2009.5.0 (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'0.30 degree frames measured for 30 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16721
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    6.038
_exptl_absorpt_correction_T_max  0.5311
_exptl_absorpt_correction_T_min  0.4267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0237
_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)+(0.0204P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                4438
_reflns_number_total             5232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30981e.txt
_cod_data_source_block           11020
_cod_original_cell_volume        2278.7(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7019907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.625961(9) 0.481832(11) -0.031105(8) 0.02148(4) Uani 1 1 d . . .
Cl1 Cl 0.43143(6) 0.45066(9) -0.08883(5) 0.0323(2) Uani 1 1 d . . .
F1 F 0.76761(19) 0.6142(2) -0.33666(15) 0.0491(6) Uani 1 1 d . . .
F2 F 0.59612(18) 0.5944(2) -0.38928(13) 0.0423(5) Uani 1 1 d . . .
F3 F 0.7044(2) 0.4559(2) -0.40430(14) 0.0524(7) Uani 1 1 d . . .
F4 F 0.6899(2) 0.13220(19) -0.19457(16) 0.0592(7) Uani 1 1 d . . .
F5 F 0.5958(2) 0.1893(2) -0.11079(18) 0.0612(7) Uani 1 1 d . . .
F6 F 0.7693(2) 0.1995(2) -0.07345(17) 0.0641(8) Uani 1 1 d . . .
N1 N 0.6044(2) 0.6484(2) -0.09787(17) 0.0233(6) Uani 1 1 d . . .
N2 N 0.6560(2) 0.4361(2) -0.14117(16) 0.0197(5) Uani 1 1 d . . .
C1 C 0.5778(3) 0.7514(3) -0.0684(2) 0.0296(8) Uani 1 1 d . . .
H1A H 0.5614 0.7532 -0.0152 0.035 Uiso 1 1 calc R . .
C2 C 0.5735(3) 0.8545(3) -0.1132(2) 0.0400(10) Uani 1 1 d . . .
H2A H 0.5565 0.9271 -0.0905 0.048 Uiso 1 1 calc R . .
C3 C 0.5941(3) 0.8511(3) -0.1916(3) 0.0415(10) Uani 1 1 d . . .
H3A H 0.5898 0.9211 -0.2240 0.050 Uiso 1 1 calc R . .
C4 C 0.6209(3) 0.7451(3) -0.2224(2) 0.0329(8) Uani 1 1 d . . .
H4A H 0.6355 0.7416 -0.2762 0.039 Uiso 1 1 calc R . .
C5 C 0.6263(3) 0.6437(3) -0.1745(2) 0.0234(7) Uani 1 1 d . . .
C6 C 0.6539(2) 0.5257(3) -0.1984(2) 0.0212(6) Uani 1 1 d . . .
C7 C 0.6759(3) 0.4772(3) -0.2708(2) 0.0237(7) Uani 1 1 d . . .
C8 C 0.6907(3) 0.3564(3) -0.2569(2) 0.0279(7) Uani 1 1 d . . .
H8A H 0.7066 0.3000 -0.2948 0.034 Uiso 1 1 calc R . .
C9 C 0.6778(3) 0.3341(3) -0.1777(2) 0.0250(7) Uani 1 1 d . . .
C10 C 0.6858(3) 0.5350(3) -0.3490(2) 0.0331(8) Uani 1 1 d . . .
C11 C 0.6833(3) 0.2161(3) -0.1384(3) 0.0362(9) Uani 1 1 d . . .
C12 C 0.7909(3) 0.4312(3) 0.0356(2) 0.0330(8) Uani 1 1 d . . .
H12A H 0.8258 0.3770 0.0020 0.040 Uiso 1 1 calc R A 1
C13 C 0.7917(2) 0.5485(3) 0.0105(2) 0.0248(7) Uani 1 1 d . C .
H13A H 0.8266 0.5580 -0.0372 0.030 Uiso 1 1 calc R B 1
C14 C 0.8140(3) 0.6518(4) 0.0693(3) 0.0405(10) Uani 0.50 1 d PDU C 1
H14A H 0.7840 0.6351 0.1181 0.049 Uiso 0.50 1 calc PR C 1
H14B H 0.7756 0.7220 0.0401 0.049 Uiso 0.50 1 calc PR C 1
C15 C 0.9357(9) 0.6801(17) 0.101(2) 0.0424(12) Uani 0.50 1 d PDU C 1
H15A H 0.9439 0.7630 0.1206 0.051 Uiso 0.50 1 calc PR C 1
H15B H 0.9702 0.6730 0.0534 0.051 Uiso 0.50 1 calc PR C 1
C16 C 0.9963(6) 0.5996(7) 0.1724(5) 0.0427(13) Uani 0.50 1 d PDU C 1
H16A H 1.0695 0.6340 0.1970 0.051 Uiso 0.50 1 calc PR C 1
H16B H 0.9562 0.6001 0.2168 0.051 Uiso 0.50 1 calc PR C 1
C17 C 1.0112(6) 0.4728(8) 0.1491(6) 0.0497(15) Uani 0.50 1 d PDU C 1
H17A H 1.0866 0.4485 0.1779 0.060 Uiso 0.50 1 calc PR C 1
H17B H 1.0046 0.4695 0.0879 0.060 Uiso 0.50 1 calc PR C 1
C18 C 0.9326(10) 0.3829(16) 0.170(3) 0.060(2) Uani 0.50 1 d PDU C 1
H18A H 0.9569 0.3035 0.1571 0.072 Uiso 0.50 1 calc PR C 1
H18B H 0.9401 0.3861 0.2312 0.072 Uiso 0.50 1 calc PR C 1
C19 C 0.8117(4) 0.3941(5) 0.1261(3) 0.0644(15) Uani 0.50 1 d PDU C 1
H19A H 0.7756 0.3172 0.1288 0.077 Uiso 0.50 1 calc PR C 1
H19B H 0.7782 0.4527 0.1566 0.077 Uiso 0.50 1 calc PR C 1
C14D C 0.8140(3) 0.6518(4) 0.0693(3) 0.0405(10) Uani 0.50 1 d PDU C 2
H14C H 0.7845 0.6357 0.1184 0.049 Uiso 0.50 1 calc PR C 2
H14D H 0.7768 0.7228 0.0403 0.049 Uiso 0.50 1 calc PR C 2
C15D C 0.9370(9) 0.6752(16) 0.099(2) 0.0424(12) Uani 0.50 1 d PDU C 2
H15C H 0.9597 0.7174 0.0535 0.051 Uiso 0.50 1 calc PR C 2
H15D H 0.9497 0.7292 0.1478 0.051 Uiso 0.50 1 calc PR C 2
C16D C 1.0121(6) 0.5686(8) 0.1242(5) 0.0427(13) Uani 0.50 1 d PDU C 2
H16C H 1.0067 0.5194 0.0736 0.051 Uiso 0.50 1 calc PR C 2
H16D H 1.0883 0.5976 0.1427 0.051 Uiso 0.50 1 calc PR C 2
C17D C 0.9903(7) 0.4900(8) 0.1933(6) 0.0497(15) Uani 0.50 1 d PDU C 2
H17C H 1.0611 0.4727 0.2338 0.060 Uiso 0.50 1 calc PR C 2
H17D H 0.9452 0.5349 0.2238 0.060 Uiso 0.50 1 calc PR C 2
C18D C 0.9330(11) 0.3730(15) 0.165(3) 0.060(2) Uani 0.50 1 d PDU C 2
H18C H 0.9425 0.3191 0.2135 0.072 Uiso 0.50 1 calc PR C 2
H18D H 0.9662 0.3353 0.1229 0.072 Uiso 0.50 1 calc PR C 2
C19D C 0.8117(4) 0.3941(5) 0.1261(3) 0.0644(15) Uani 0.50 1 d PDU C 2
H19C H 0.7706 0.3208 0.1297 0.077 Uiso 0.50 1 calc PR C 2
H19D H 0.7851 0.4563 0.1582 0.077 Uiso 0.50 1 calc PR C 2
C1S C -0.0525(11) -0.0543(13) -0.0506(6) 0.047(3) Uani 0.50 1 d PG D -1
C2S C 0.0546(11) -0.0267(13) -0.0506(6) 0.056(3) Uani 0.50 1 d PG D -1
H2SA H 0.0838 -0.0527 -0.0953 0.067 Uiso 0.50 1 calc PR D -1
C3S C 0.1190(11) 0.0391(13) 0.0149(7) 0.056(3) Uani 0.50 1 d PG D -1
H3SA H 0.1922 0.0581 0.0149 0.067 Uiso 0.50 1 calc PR D -1
C4S C 0.0763(11) 0.0773(14) 0.0803(7) 0.047(3) Uani 0.50 1 d PG D -1
H4SA H 0.1203 0.1223 0.1250 0.056 Uiso 0.50 1 calc PR D -1
C5S C -0.0308(11) 0.0496(14) 0.0803(7) 0.056(3) Uani 0.50 1 d PG D -1
H5SA H -0.0600 0.0757 0.1250 0.067 Uiso 0.50 1 calc PR D -1
C6S C -0.0952(11) -0.0162(13) 0.0148(7) 0.056(3) Uani 0.50 1 d PG D -1
H6SA H -0.1684 -0.0351 0.0148 0.067 Uiso 0.50 1 calc PR D -1
C7S C -0.1218(8) -0.1238(10) -0.1225(6) 0.062(3) Uani 0.50 1 d P D -1
H7SA H -0.0752 -0.1587 -0.1554 0.094 Uiso 0.50 1 calc PR D -1
H7SB H -0.1756 -0.0713 -0.1584 0.094 Uiso 0.50 1 calc PR D -1
H7SC H -0.1599 -0.1867 -0.1004 0.094 Uiso 0.50 1 calc PR D -1
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Ir1 N1 78.20(10) . .
N2 Ir1 C13 89.14(11) . .
N1 Ir1 C13 80.99(11) . .
N2 Ir1 C12 90.55(12) . .
N1 Ir1 C12 117.84(12) . .
C13 Ir1 C12 37.42(13) . .
N2 Ir1 Cl1 172.26(7) . 3_665
N1 Ir1 Cl1 96.58(7) . 3_665
C13 Ir1 Cl1 95.72(9) . 3_665
C12 Ir1 Cl1 96.97(10) . 3_665
N2 Ir1 Cl1 90.87(7) . .
N1 Ir1 Cl1 86.80(7) . .
C13 Ir1 Cl1 167.52(9) . .
C12 Ir1 Cl1 155.05(10) . .
Cl1 Ir1 Cl1 83.07(3) 3_665 .
Ir1 Cl1 Ir1 96.93(3) 3_665 .
C1 N1 C5 119.9(3) . .
C1 N1 Ir1 125.9(2) . .
C5 N1 Ir1 114.1(2) . .
C9 N2 C6 107.0(3) . .
C9 N2 Ir1 136.2(2) . .
C6 N2 Ir1 116.8(2) . .
N1 C1 C2 121.7(3) . .
N1 C1 H1A 119.2 . .
C2 C1 H1A 119.2 . .
C1 C2 C3 119.1(3) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C4 C3 C2 119.4(4) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
N1 C5 C4 120.3(3) . .
N1 C5 C6 113.9(3) . .
C4 C5 C6 125.9(3) . .
N2 C6 C7 108.6(3) . .
N2 C6 C5 116.9(3) . .
C7 C6 C5 134.4(3) . .
C8 C7 C6 107.0(3) . .
C8 C7 C10 122.8(3) . .
C6 C7 C10 130.2(3) . .
C9 C8 C7 107.0(3) . .
C9 C8 H8A 126.5 . .
C7 C8 H8A 126.5 . .
N2 C9 C8 110.4(3) . .
N2 C9 C11 124.4(3) . .
C8 C9 C11 125.2(3) . .
F3 C10 F2 105.8(3) . .
F3 C10 F1 106.8(3) . .
F2 C10 F1 105.1(3) . .
F3 C10 C7 111.3(3) . .
F2 C10 C7 113.9(3) . .
F1 C10 C7 113.4(3) . .
F6 C11 F5 105.9(3) . .
F6 C11 F4 105.7(3) . .
F5 C11 F4 106.0(3) . .
F6 C11 C9 114.7(3) . .
F5 C11 C9 113.9(3) . .
F4 C11 C9 110.0(3) . .
C13 C12 C19 123.2(4) . .
C13 C12 Ir1 71.12(19) . .
C19 C12 Ir1 118.5(3) . .
C13 C12 H12A 112.6 . .
C19 C12 H12A 112.6 . .
Ir1 C12 H12A 112.6 . .
C12 C13 C14 124.6(3) . .
C12 C13 Ir1 71.46(18) . .
C14 C13 Ir1 119.0(2) . .
C12 C13 H13A 112.0 . .
C14 C13 H13A 112.0 . .
Ir1 C13 H13A 112.0 . .
C13 C14 C15 113.1(14) . .
C13 C14 H14A 109.0 . .
C15 C14 H14A 109.0 . .
C13 C14 H14B 109.0 . .
C15 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C14 C15 C16 113.7(11) . .
C14 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
C14 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C17 C16 C15 116.2(15) . .
C17 C16 H16A 108.2 . .
C15 C16 H16A 108.2 . .
C17 C16 H16B 108.2 . .
C15 C16 H16B 108.2 . .
H16A C16 H16B 107.4 . .
C16 C17 C18 116.7(16) . .
C16 C17 H17A 108.1 . .
C18 C17 H17A 108.1 . .
C16 C17 H17B 108.1 . .
C18 C17 H17B 108.1 . .
H17A C17 H17B 107.3 . .
C19 C18 C17 118.3(14) . .
C19 C18 H18A 107.7 . .
C17 C18 H18A 107.7 . .
C19 C18 H18B 107.7 . .
C17 C18 H18B 107.7 . .
H18A C18 H18B 107.1 . .
C12 C19 C18 113.2(17) . .
C12 C19 H19A 108.9 . .
C18 C19 H19A 108.9 . .
C12 C19 H19B 108.9 . .
C18 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C16D C15D H15C 107.9 . .
C16D C15D H15D 107.9 . .
H15C C15D H15D 107.2 . .
C17D C16D C15D 116.6(13) . .
C17D C16D H16C 108.2 . .
C15D C16D H16C 108.2 . .
C17D C16D H16D 108.2 . .
C15D C16D H16D 108.2 . .
H16C C16D H16D 107.3 . .
C18D C17D C16D 116.1(18) . .
C18D C17D H17C 108.3 . .
C16D C17D H17C 108.3 . .
C18D C17D H17D 108.3 . .
C16D C17D H17D 108.3 . .
H17C C17D H17D 107.4 . .
C17D C18D H18C 109.7 . .
C17D C18D H18D 109.7 . .
H18C C18D H18D 108.2 . .
C2S C1S C6S 120.0 . .
C2S C1S C7S 119.5(7) . .
C6S C1S C7S 120.5(7) . .
C3S C2S C1S 120.0 . .
C3S C2S H2SA 120.0 . .
C1S C2S H2SA 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3SA 120.0 . .
C4S C3S H3SA 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4SA 120.0 . .
C3S C4S H4SA 120.0 . .
C4S C5S C6S 120.0 . .
C4S C5S H5SA 120.0 . .
C6S C5S H5SA 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6SA 120.0 . .
C1S C6S H6SA 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N2 2.011(2) .
Ir1 N1 2.165(3) .
Ir1 C13 2.168(3) .
Ir1 C12 2.172(3) .
Ir1 Cl1 2.3943(8) 3_665
Ir1 Cl1 2.4269(9) .
Cl1 Ir1 2.3944(8) 3_665
F1 C10 1.345(4) .
F2 C10 1.340(4) .
F3 C10 1.340(4) .
F4 C11 1.344(4) .
F5 C11 1.333(4) .
F6 C11 1.330(4) .
N1 C1 1.339(4) .
N1 C5 1.358(4) .
N2 C9 1.363(4) .
N2 C6 1.380(4) .
C1 C2 1.375(5) .
C1 H1A 0.9500 .
C2 C3 1.379(5) .
C2 H2A 0.9500 .
C3 C4 1.379(5) .
C3 H3A 0.9500 .
C4 C5 1.384(5) .
C4 H4A 0.9500 .
C5 C6 1.461(4) .
C6 C7 1.402(4) .
C7 C8 1.392(5) .
C7 C10 1.477(5) .
C8 C9 1.376(5) .
C8 H8A 0.9500 .
C9 C11 1.478(5) .
C12 C13 1.392(5) .
C12 C19 1.504(5) .
C12 H12A 1.0000 .
C13 C14 1.499(5) .
C13 H13A 1.0000 .
C14 C15 1.527(11) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.531(15) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.510(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.522(19) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.520(12) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C15D C16D 1.526(15) .
C15D H15C 0.9900 .
C15D H15D 0.9900 .
C16D C17D 1.524(10) .
C16D H16C 0.9900 .
C16D H16D 0.9900 .
C17D C18D 1.525(19) .
C17D H17C 0.9900 .
C17D H17D 0.9900 .
C18D H18C 0.9900 .
C18D H18D 0.9900 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.503(12) .
C2S C3S 1.3900 .
C2S H2SA 0.9500 .
C3S C4S 1.3900 .
C3S H3SA 0.9500 .
C4S C5S 1.3900 .
C4S H4SA 0.9500 .
C5S C6S 1.3900 .
C5S H5SA 0.9500 .
C6S H6SA 0.9500 .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
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
_geom_torsion_site_symmetry_4
N2 Ir1 Cl1 Ir1 -175.16(8) . 3_665
N1 Ir1 Cl1 Ir1 -97.03(7) . 3_665
C13 Ir1 Cl1 Ir1 -85.2(4) . 3_665
C12 Ir1 Cl1 Ir1 91.6(2) . 3_665
Cl1 Ir1 Cl1 Ir1 0.0 3_665 3_665
N2 Ir1 N1 C1 180.0(3) . .
C13 Ir1 N1 C1 -89.0(3) . .
C12 Ir1 N1 C1 -95.7(3) . .
Cl1 Ir1 N1 C1 5.8(3) 3_665 .
Cl1 Ir1 N1 C1 88.4(3) . .
N2 Ir1 N1 C5 -3.5(2) . .
C13 Ir1 N1 C5 87.6(2) . .
C12 Ir1 N1 C5 80.9(2) . .
Cl1 Ir1 N1 C5 -177.7(2) 3_665 .
Cl1 Ir1 N1 C5 -95.0(2) . .
N1 Ir1 N2 C9 -175.8(3) . .
C13 Ir1 N2 C9 103.2(3) . .
C12 Ir1 N2 C9 65.8(3) . .
Cl1 Ir1 N2 C9 -127.7(5) 3_665 .
Cl1 Ir1 N2 C9 -89.3(3) . .
N1 Ir1 N2 C6 2.9(2) . .
C13 Ir1 N2 C6 -78.1(2) . .
C12 Ir1 N2 C6 -115.5(2) . .
Cl1 Ir1 N2 C6 51.0(7) 3_665 .
Cl1 Ir1 N2 C6 89.4(2) . .
C5 N1 C1 C2 -1.1(5) . .
Ir1 N1 C1 C2 175.3(3) . .
N1 C1 C2 C3 1.9(6) . .
C1 C2 C3 C4 -1.4(6) . .
C2 C3 C4 C5 0.2(6) . .
C1 N1 C5 C4 -0.2(5) . .
Ir1 N1 C5 C4 -177.0(2) . .
C1 N1 C5 C6 -179.9(3) . .
Ir1 N1 C5 C6 3.3(3) . .
C3 C4 C5 N1 0.6(5) . .
C3 C4 C5 C6 -179.8(3) . .
C9 N2 C6 C7 -0.6(3) . .
Ir1 N2 C6 C7 -179.7(2) . .
C9 N2 C6 C5 177.0(3) . .
Ir1 N2 C6 C5 -2.1(3) . .
N1 C5 C6 N2 -1.0(4) . .
C4 C5 C6 N2 179.4(3) . .
N1 C5 C6 C7 175.8(3) . .
C4 C5 C6 C7 -3.8(6) . .
N2 C6 C7 C8 0.4(4) . .
C5 C6 C7 C8 -176.6(3) . .
N2 C6 C7 C10 -178.3(3) . .
C5 C6 C7 C10 4.7(6) . .
C6 C7 C8 C9 -0.1(4) . .
C10 C7 C8 C9 178.7(3) . .
C6 N2 C9 C8 0.5(4) . .
Ir1 N2 C9 C8 179.3(2) . .
C6 N2 C9 C11 -177.7(3) . .
Ir1 N2 C9 C11 1.1(5) . .
C7 C8 C9 N2 -0.3(4) . .
C7 C8 C9 C11 178.0(3) . .
C8 C7 C10 F3 3.4(5) . .
C6 C7 C10 F3 -178.1(3) . .
C8 C7 C10 F2 122.8(3) . .
C6 C7 C10 F2 -58.6(5) . .
C8 C7 C10 F1 -117.0(4) . .
C6 C7 C10 F1 61.5(5) . .
N2 C9 C11 F6 -70.2(5) . .
C8 C9 C11 F6 111.9(4) . .
N2 C9 C11 F5 52.0(5) . .
C8 C9 C11 F5 -126.0(4) . .
N2 C9 C11 F4 170.9(3) . .
C8 C9 C11 F4 -7.1(5) . .
N2 Ir1 C12 C13 87.9(2) . .
N1 Ir1 C12 C13 10.9(2) . .
Cl1 Ir1 C12 C13 -90.32(19) 3_665 .
Cl1 Ir1 C12 C13 -178.88(17) . .
N2 Ir1 C12 C19 -153.9(3) . .
N1 Ir1 C12 C19 129.1(3) . .
C13 Ir1 C12 C19 118.2(4) . .
Cl1 Ir1 C12 C19 27.9(3) 3_665 .
Cl1 Ir1 C12 C19 -60.7(5) . .
C19 C12 C13 C14 0.6(5) . .
Ir1 C12 C13 C14 112.9(3) . .
C19 C12 C13 Ir1 -112.3(4) . .
N2 Ir1 C13 C12 -92.0(2) . .
N1 Ir1 C13 C12 -170.2(2) . .
Cl1 Ir1 C13 C12 94.0(2) 3_665 .
Cl1 Ir1 C13 C12 177.8(3) . .
N2 Ir1 C13 C14 148.0(3) . .
N1 Ir1 C13 C14 69.8(3) . .
C12 Ir1 C13 C14 -120.0(4) . .
Cl1 Ir1 C13 C14 -26.0(3) 3_665 .
Cl1 Ir1 C13 C14 57.8(6) . .
C12 C13 C14 C15 86.9(10) . .
Ir1 C13 C14 C15 173.5(9) . .
C13 C14 C15 C16 -80(3) . .
C14 C15 C16 C17 70(3) . .
C15 C16 C17 C18 -100.4(18) . .
C16 C17 C18 C19 64(4) . .
C13 C12 C19 C18 -84.2(13) . .
Ir1 C12 C19 C18 -169.4(12) . .
C17 C18 C19 C12 38(4) . .
C15D C16D C17D C18D 103.9(16) . .
C6S C1S C2S C3S 0.0 . .
C7S C1S C2S C3S 179.0(9) . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S C1S 0.0 . .
C2S C1S C6S C5S 0.0 . .
C7S C1S C6S C5S -179.0(9) . .
