#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:43:10 +0300 (Fri, 06 May 2016) $
#$Revision: 182728 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038741.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_7038741
loop_
_publ_author_name
'Lin, Lin'
'Zhang, Ying-Ying'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Half-sandwich rhodium and iridium metallamacrocycles constructed via C-H
 activation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7014
_journal_page_last               7021
_journal_paper_doi               10.1039/c5dt04777c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C92 H114 Cl8 F12 Ir4 N6 O20 S4'
_chemical_formula_weight         3032.53
_chemical_name_systematic
; 
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.973(3)
_cell_length_b                   15.042(2)
_cell_length_c                   36.067(5)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.15
_cell_volume                     11131(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            37332
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.154
_exptl_absorpt_coefficient_mu    5.120
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       prism
_exptl_crystal_F_000             5936
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 sovlents (one dichloromethane and two methanol molecules) 
 which could not be restrained properly. Therefore, SQUEEZE 
 algorithm were used to omit them. 
;
_refine_diff_density_max         5.875
_refine_diff_density_min         -4.757
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         12104
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0669P)²+617.9258P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9573
_reflns_number_total             12104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04777c2.cif
_cod_data_source_block           3cs
_cod_depositor_comments
'Adding full bibliography for 7038734--7038741.cif.'
_cod_database_code               7038741
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.656
_shelx_estimated_absorpt_t_max   0.862
_shelxl_version_number           2013-2
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
_atom_site_refinement_flags_adp
Ir1 Ir 0.18962(2) 0.73495(4) 0.15350(2) 0.03123(15) Uani 1 1 d . .
Ir2 Ir 0.31244(2) 0.55956(3) 0.05320(2) 0.02667(14) Uani 1 1 d . .
N1 N 0.2300(6) 0.8635(8) 0.1663(3) 0.041(3) Uani 1 1 d . .
N2 N 0.2665(5) 0.6910(8) 0.1975(3) 0.033(2) Uani 1 1 d . .
N3 N 0.6024(5) 0.5786(7) 0.4058(3) 0.031(2) Uani 1 1 d . .
O1 O 0.2667(4) 0.5927(6) 0.0997(2) 0.0305(19) Uani 1 1 d . .
O2 O 0.2968(4) 0.6973(6) 0.0655(2) 0.0295(18) Uani 1 1 d . .
O3 O 0.0587(8) 0.3030(11) -0.0136(5) 0.090(5) Uani 1 1 d . .
O4 O 0.0784(10) 0.2209(15) 0.0455(5) 0.128(8) Uani 1 1 d . U
O5 O -0.0246(8) 0.2194(10) 0.0064(4) 0.085(5) Uani 1 1 d . .
O6 O 0.3969(9) 0.3711(13) 0.1950(5) 0.103(5) Uani 1 1 d . .
O7 O 0.309(2) 0.366(5) 0.2247(8) 0.45(4) Uiso 1 1 d D .
O8 O 0.3338(15) 0.2338(13) 0.2040(7) 0.162(11) Uani 1 1 d . .
S1 S 0.0322(2) 0.2667(3) 0.01659(14) 0.0611(11) Uani 1 1 d . .
S2 S 0.3403(4) 0.3281(5) 0.1964(2) 0.110(3) Uani 1 1 d D .
F1 F -0.0292(6) 0.4172(9) 0.0152(4) 0.091(4) Uani 1 1 d . .
F2 F -0.0217(7) 0.3433(10) 0.0679(4) 0.096(4) Uani 1 1 d . .
F3 F 0.0593(6) 0.4106(11) 0.0559(4) 0.108(5) Uani 1 1 d . .
F4 F 0.2787(8) 0.4283(12) 0.1479(6) 0.138(7) Uani 1 1 d . .
F5 F 0.3044(15) 0.2858(19) 0.1330(7) 0.207(11) Uani 1 1 d D U
F6 F 0.2136(10) 0.3187(11) 0.1577(5) 0.124(6) Uani 1 1 d . .
C1 C 0.2163(7) 0.9172(10) 0.1932(5) 0.048(4) Uani 1 1 d . .
H1 H 0.1833 0.9002 0.2063 0.057 Uiso 1 1 calc R U
C2 C 0.2486(9) 0.9958(12) 0.2024(5) 0.065(5) Uani 1 1 d . .
H2 H 0.2367 1.0335 0.2210 0.078 Uiso 1 1 calc R U
C3 C 0.2988(10) 1.0207(13) 0.1846(6) 0.067(5) Uani 1 1 d . .
H3 H 0.3223 1.0743 0.1913 0.080 Uiso 1 1 calc R U
C4 C 0.3132(8) 0.9655(11) 0.1570(5) 0.051(4) Uani 1 1 d . .
H4 H 0.3464 0.9807 0.1437 0.062 Uiso 1 1 calc R U
C5 C 0.2779(7) 0.8864(10) 0.1490(4) 0.042(3) Uani 1 1 d . .
C6 C 0.2912(7) 0.8199(10) 0.1218(4) 0.041(3) Uani 1 1 d . .
H6 H 0.3226 0.8300 0.1068 0.050 Uiso 1 1 calc R U
C7 C 0.2568(6) 0.7436(9) 0.1192(3) 0.031(3) Uani 1 1 d . .
C8 C 0.2724(6) 0.6763(8) 0.0935(3) 0.028(3) Uani 1 1 d . .
C9 C 0.2729(7) 0.7251(11) 0.2319(4) 0.046(4) Uani 1 1 d . .
H9 H 0.2431 0.7702 0.2356 0.055 Uiso 1 1 calc R U
C10 C 0.3187(5) 0.7001(7) 0.2619(3) 0.020(2) Uani 1 1 d . .
H10 H 0.3207 0.7265 0.2860 0.023 Uiso 1 1 calc R U
C11 C 0.3648(6) 0.6326(9) 0.2568(4) 0.032(3) Uani 1 1 d . .
C12 C 0.3555(6) 0.5971(10) 0.2218(4) 0.037(3) Uani 1 1 d . .
H12 H 0.3834 0.5504 0.2173 0.044 Uiso 1 1 calc R U
C13 C 0.3067(6) 0.6261(9) 0.1920(3) 0.030(3) Uani 1 1 d . .
H13 H 0.3022 0.5997 0.1677 0.037 Uiso 1 1 calc R U
C14 C 0.4195(6) 0.6030(10) 0.2874(3) 0.035(3) Uani 1 1 d . .
H14 H 0.4495 0.5619 0.2806 0.042 Uiso 1 1 calc R U
C15 C 0.4301(6) 0.6286(12) 0.3232(4) 0.051(4) Uani 1 1 d . .
H15 H 0.3981 0.6646 0.3310 0.061 Uiso 1 1 calc R U
C16 C 0.5890(6) 0.5291(9) 0.3734(3) 0.030(3) Uani 1 1 d . .
H16 H 0.6189 0.4840 0.3699 0.036 Uiso 1 1 calc R U
C17 C 0.5343(6) 0.5417(8) 0.3458(3) 0.030(3) Uani 1 1 d . .
H17 H 0.5275 0.5079 0.3231 0.036 Uiso 1 1 calc R U
C18 C 0.4882(6) 0.6051(11) 0.3515(4) 0.041(3) Uani 1 1 d . .
C19 C 0.5013(8) 0.6515(13) 0.3854(5) 0.060(5) Uani 1 1 d . .
H19 H 0.4713 0.6949 0.3905 0.072 Uiso 1 1 calc R U
C20 C 0.5570(7) 0.6349(11) 0.4113(4) 0.046(4) Uani 1 1 d . .
H20 H 0.5636 0.6656 0.4348 0.055 Uiso 1 1 calc R U
C21 C 0.1113(6) 0.6797(10) 0.1119(4) 0.037(3) Uani 1 1 d . .
C22 C 0.1273(7) 0.6194(10) 0.1443(4) 0.040(3) Uani 1 1 d . .
C23 C 0.1118(8) 0.6625(12) 0.1770(4) 0.050(4) Uani 1 1 d . .
C24 C 0.0898(7) 0.7492(11) 0.1647(4) 0.045(4) Uani 1 1 d . .
C25 C 0.0904(6) 0.7614(11) 0.1245(4) 0.043(3) Uani 1 1 d . .
C26 C 0.1100(7) 0.6517(11) 0.0716(4) 0.046(4) Uani 1 1 d . .
H26A H 0.0774 0.6047 0.0643 0.069 Uiso 1 1 calc R U
H26B H 0.1530 0.6293 0.0696 0.069 Uiso 1 1 calc R U
H26C H 0.0986 0.7029 0.0547 0.069 Uiso 1 1 calc R U
C27 C 0.1477(10) 0.5244(13) 0.1417(6) 0.067(5) Uani 1 1 d . .
H27A H 0.1656 0.5016 0.1672 0.101 Uiso 1 1 calc R U
H27B H 0.1811 0.5208 0.1263 0.101 Uiso 1 1 calc R U
H27C H 0.1098 0.4887 0.1299 0.101 Uiso 1 1 calc R U
C28 C 0.1194(11) 0.6251(16) 0.2148(6) 0.078(6) Uani 1 1 d . .
H28A H 0.1547 0.6560 0.2320 0.117 Uiso 1 1 calc R U
H28B H 0.1299 0.5617 0.2141 0.117 Uiso 1 1 calc R U
H28C H 0.0787 0.6324 0.2238 0.117 Uiso 1 1 calc R U
C29 C 0.0638(8) 0.8152(14) 0.1889(5) 0.063(5) Uani 1 1 d . .
H29A H 0.0160 0.8145 0.1826 0.094 Uiso 1 1 calc R U
H29B H 0.0795 0.8748 0.1844 0.094 Uiso 1 1 calc R U
H29C H 0.0788 0.7996 0.2157 0.094 Uiso 1 1 calc R U
C30 C 0.0632(8) 0.8381(15) 0.1010(5) 0.065(5) Uani 1 1 d . .
H30A H 0.0689 0.8290 0.0749 0.098 Uiso 1 1 calc R U
H30B H 0.0859 0.8925 0.1113 0.098 Uiso 1 1 calc R U
H30C H 0.0166 0.8438 0.1010 0.098 Uiso 1 1 calc R U
C31 C 0.3205(6) 0.4289(8) 0.0315(4) 0.031(3) Uani 1 1 d . .
C32 C 0.2517(7) 0.4557(12) 0.0236(5) 0.053(4) Uani 1 1 d . .
C33 C 0.2440(7) 0.5335(11) 0.0011(4) 0.046(4) Uani 1 1 d . .
C34 C 0.3075(7) 0.5556(11) -0.0062(3) 0.039(3) Uani 1 1 d . .
C35 C 0.3539(6) 0.4924(9) 0.0110(3) 0.030(3) Uani 1 1 d . .
C36 C 0.3501(11) 0.3497(12) 0.0518(6) 0.070(6) Uani 1 1 d . .
H36A H 0.3290 0.3370 0.0730 0.104 Uiso 1 1 calc R U
H36B H 0.3967 0.3603 0.0614 0.104 Uiso 1 1 calc R U
H36C H 0.3445 0.2988 0.0344 0.104 Uiso 1 1 calc R U
C37 C 0.2003(11) 0.4089(15) 0.0393(6) 0.079(7) Uani 1 1 d . .
H37A H 0.1611 0.4459 0.0357 0.119 Uiso 1 1 calc R U
H37B H 0.2163 0.3978 0.0664 0.119 Uiso 1 1 calc R U
H37C H 0.1898 0.3521 0.0261 0.119 Uiso 1 1 calc R U
C38 C 0.1824(8) 0.5849(16) -0.0151(5) 0.080(7) Uani 1 1 d . .
H38A H 0.1671 0.5688 -0.0418 0.120 Uiso 1 1 calc R U
H38B H 0.1916 0.6488 -0.0130 0.120 Uiso 1 1 calc R U
H38C H 0.1487 0.5702 -0.0008 0.120 Uiso 1 1 calc R U
C39 C 0.3206(10) 0.6371(12) -0.0282(5) 0.058(5) Uani 1 1 d . .
H39A H 0.3616 0.6648 -0.0155 0.087 Uiso 1 1 calc R U
H39B H 0.2848 0.6796 -0.0296 0.087 Uiso 1 1 calc R U
H39C H 0.3239 0.6195 -0.0539 0.087 Uiso 1 1 calc R U
C40 C 0.4242(6) 0.4903(9) 0.0091(4) 0.039(3) Uani 1 1 d . .
H40A H 0.4294 0.4591 -0.0139 0.059 Uiso 1 1 calc R U
H40B H 0.4489 0.4591 0.0314 0.059 Uiso 1 1 calc R U
H40C H 0.4406 0.5512 0.0087 0.059 Uiso 1 1 calc R U
C41 C 0.0101(8) 0.3639(12) 0.0395(5) 0.054(4) Uani 1 1 d . .
C42 C 0.2782(14) 0.344(2) 0.1551(7) 0.137(12) Uani 1 1 d D U
C43 C 0.1994(13) 0.1404(17) 0.0959(9) 0.100(8) Uani 1 1 d . U
H43A H 0.1692 0.1877 0.0839 0.120 Uiso 1 1 calc R U
H43B H 0.2211 0.1611 0.1215 0.120 Uiso 1 1 calc R U
Cl1 Cl 0.1547(3) 0.0425(4) 0.10006(18) 0.0873(16) Uani 1 1 d . .
Cl2 Cl 0.2576(4) 0.1215(6) 0.0689(2) 0.127(3) 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'
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
C7 Ir1 N2 87.8(5) . .
C7 Ir1 N1 77.4(5) . .
N2 Ir1 N1 85.1(4) . .
C7 Ir1 C21 97.1(5) . .
N2 Ir1 C21 139.0(5) . .
N1 Ir1 C21 135.8(5) . .
C7 Ir1 C22 115.2(5) . .
N2 Ir1 C22 101.9(5) . .
N1 Ir1 C22 165.6(5) . .
C21 Ir1 C22 39.7(5) . .
C7 Ir1 C25 114.0(5) . .
N2 Ir1 C25 157.7(5) . .
N1 Ir1 C25 103.7(5) . .
C21 Ir1 C25 38.2(6) . .
C22 Ir1 C25 65.3(6) . .
C7 Ir1 C24 152.7(5) . .
N2 Ir1 C24 119.5(5) . .
N1 Ir1 C24 102.8(5) . .
C21 Ir1 C24 63.4(5) . .
C22 Ir1 C24 62.8(6) . .
C25 Ir1 C24 39.0(6) . .
C7 Ir1 C23 152.7(5) . .
N2 Ir1 C23 93.7(5) . .
N1 Ir1 C23 130.0(5) . .
C21 Ir1 C23 64.5(5) . .
C22 Ir1 C23 37.9(5) . .
C25 Ir1 C23 64.8(6) . .
C24 Ir1 C23 36.9(6) . .
N3 Ir2 C34 125.0(5) 2_655 .
N3 Ir2 C31 105.3(5) 2_655 .
C34 Ir2 C31 66.2(6) . .
N3 Ir2 C33 164.0(5) 2_655 .
C34 Ir2 C33 39.7(6) . .
C31 Ir2 C33 66.5(5) . .
N3 Ir2 C32 141.4(6) 2_655 .
C34 Ir2 C32 65.2(6) . .
C31 Ir2 C32 40.0(6) . .
C33 Ir2 C32 38.3(7) . .
N3 Ir2 C35 98.8(4) 2_655 .
C34 Ir2 C35 38.4(5) . .
C31 Ir2 C35 40.2(5) . .
C33 Ir2 C35 65.9(5) . .
C32 Ir2 C35 66.0(5) . .
N3 Ir2 O1 82.6(4) 2_655 .
C34 Ir2 O1 148.7(4) . .
C31 Ir2 O1 125.4(4) . .
C33 Ir2 O1 113.4(4) . .
C32 Ir2 O1 103.9(5) . .
C35 Ir2 O1 165.4(4) . .
N3 Ir2 O2 82.4(4) 2_655 .
C34 Ir2 O2 104.8(5) . .
C31 Ir2 O2 170.4(4) . .
C33 Ir2 O2 104.6(5) . .
C32 Ir2 O2 134.3(5) . .
C35 Ir2 O2 134.1(4) . .
O1 Ir2 O2 60.5(3) . .
N3 Ir2 C8 80.5(4) 2_655 .
C34 Ir2 C8 130.3(5) . .
C31 Ir2 C8 155.5(4) . .
C33 Ir2 C8 112.8(4) . .
C32 Ir2 C8 123.7(5) . .
C35 Ir2 C8 164.0(5) . .
O1 Ir2 C8 30.5(4) . .
O2 Ir2 C8 29.9(4) . .
C5 N1 C1 118.7(14) . .
C5 N1 Ir1 116.0(9) . .
C1 N1 Ir1 124.8(12) . .
C9 N2 C13 118.6(11) . .
C9 N2 Ir1 119.7(9) . .
C13 N2 Ir1 121.6(8) . .
C20 N3 C16 116.9(11) . .
C20 N3 Ir2 121.3(9) . 2_655
C16 N3 Ir2 121.7(8) . 2_655
C8 O1 Ir2 91.1(7) . .
C8 O2 Ir2 91.6(7) . .
O5 S1 O3 116.6(11) . .
O5 S1 O4 111.2(13) . .
O3 S1 O4 115.2(11) . .
O5 S1 C41 104.6(9) . .
O3 S1 C41 102.6(9) . .
O4 S1 C41 104.8(10) . .
O6 S2 O7 111(3) . .
O6 S2 O8 125.9(15) . .
O7 S2 O8 101(3) . .
O6 S2 C42 113.4(16) . .
O7 S2 C42 100.3(15) . .
O8 S2 C42 102.0(17) . .
N1 C1 C2 121.8(17) . .
C1 C2 C3 120.3(16) . .
C4 C3 C2 118.1(17) . .
C3 C4 C5 118.4(17) . .
N1 C5 C4 122.7(14) . .
N1 C5 C6 113.7(13) . .
C4 C5 C6 123.5(15) . .
C7 C6 C5 117.1(14) . .
C6 C7 C8 116.6(12) . .
C6 C7 Ir1 115.7(10) . .
C8 C7 Ir1 127.6(10) . .
O2 C8 O1 116.8(11) . .
O2 C8 C7 121.2(12) . .
O1 C8 C7 121.9(11) . .
O2 C8 Ir2 58.5(6) . .
O1 C8 Ir2 58.4(6) . .
C7 C8 Ir2 173.6(9) . .
N2 C9 C10 124.3(12) . .
C9 C10 C11 118.9(11) . .
C12 C11 C10 115.3(11) . .
C12 C11 C14 121.1(12) . .
C10 C11 C14 123.6(11) . .
C11 C12 C13 122.7(12) . .
N2 C13 C12 120.1(11) . .
C15 C14 C11 125.9(13) . .
C14 C15 C18 124.1(14) . .
N3 C16 C17 122.7(12) . .
C16 C17 C18 119.2(11) . .
C19 C18 C17 117.1(12) . .
C19 C18 C15 118.6(13) . .
C17 C18 C15 124.1(13) . .
C20 C19 C18 119.9(14) . .
N3 C20 C19 124.0(14) . .
C25 C21 C22 108.6(13) . .
C25 C21 C26 127.5(14) . .
C22 C21 C26 123.5(14) . .
C25 C21 Ir1 71.4(8) . .
C22 C21 Ir1 70.5(8) . .
C26 C21 Ir1 129.8(9) . .
C23 C22 C21 108.7(13) . .
C23 C22 C27 126.5(15) . .
C21 C22 C27 124.3(14) . .
C23 C22 Ir1 75.2(10) . .
C21 C22 Ir1 69.8(8) . .
C27 C22 Ir1 127.3(11) . .
C24 C23 C22 105.7(13) . .
C24 C23 C28 127.8(16) . .
C22 C23 C28 126.5(17) . .
C24 C23 Ir1 69.9(9) . .
C22 C23 Ir1 66.9(9) . .
C28 C23 Ir1 126.1(12) . .
C23 C24 C25 110.8(13) . .
C23 C24 C29 124.1(15) . .
C25 C24 C29 125.0(15) . .
C23 C24 Ir1 73.2(9) . .
C25 C24 Ir1 68.2(7) . .
C29 C24 Ir1 129.8(12) . .
C21 C25 C24 106.1(13) . .
C21 C25 C30 127.2(15) . .
C24 C25 C30 125.9(14) . .
C21 C25 Ir1 70.3(7) . .
C24 C25 Ir1 72.8(8) . .
C30 C25 Ir1 129.9(12) . .
C32 C31 C36 128.2(14) . .
C32 C31 C35 106.0(12) . .
C36 C31 C35 125.5(13) . .
C32 C31 Ir2 70.7(8) . .
C36 C31 Ir2 128.6(11) . .
C35 C31 Ir2 70.6(7) . .
C33 C32 C31 109.3(13) . .
C33 C32 C37 127.0(17) . .
C31 C32 C37 123.6(18) . .
C33 C32 Ir2 70.7(8) . .
C31 C32 Ir2 69.3(7) . .
C37 C32 Ir2 123.6(12) . .
C32 C33 C34 107.1(12) . .
C32 C33 C38 129.1(17) . .
C34 C33 C38 123.7(18) . .
C32 C33 Ir2 70.9(8) . .
C34 C33 Ir2 69.2(7) . .
C38 C33 Ir2 127.3(11) . .
C35 C34 C33 110.0(13) . .
C35 C34 C39 126.4(13) . .
C33 C34 C39 123.6(14) . .
C35 C34 Ir2 71.9(7) . .
C33 C34 Ir2 71.1(8) . .
C39 C34 Ir2 122.0(11) . .
C34 C35 C31 107.6(11) . .
C34 C35 C40 126.4(13) . .
C31 C35 C40 126.0(12) . .
C34 C35 Ir2 69.6(7) . .
C31 C35 Ir2 69.2(6) . .
C40 C35 Ir2 126.2(9) . .
F3 C41 F1 107.5(16) . .
F3 C41 F2 104.4(16) . .
F1 C41 F2 107.2(15) . .
F3 C41 S1 113.5(13) . .
F1 C41 S1 111.7(13) . .
F2 C41 S1 112.0(13) . .
F4 C42 F5 119(3) . .
F4 C42 F6 109(2) . .
F5 C42 F6 111(3) . .
F4 C42 S2 106(2) . .
F5 C42 S2 94.9(17) . .
F6 C42 S2 117(2) . .
Cl2 C43 Cl1 111.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C7 2.061(13) .
Ir1 N2 2.120(10) .
Ir1 N1 2.123(13) .
Ir1 C21 2.148(13) .
Ir1 C22 2.157(15) .
Ir1 C25 2.162(13) .
Ir1 C24 2.224(13) .
Ir1 C23 2.268(18) .
Ir2 N3 2.089(10) 2_655
Ir2 C34 2.125(12) .
Ir2 C31 2.134(12) .
Ir2 C33 2.151(14) .
Ir2 C32 2.153(14) .
Ir2 C35 2.154(11) .
Ir2 O1 2.155(9) .
Ir2 O2 2.158(9) .
Ir2 C8 2.531(12) .
N1 C5 1.33(2) .
N1 C1 1.339(18) .
N2 C9 1.322(17) .
N2 C13 1.332(16) .
N3 C20 1.319(18) .
N3 C16 1.365(16) .
N3 Ir2 2.089(10) 2_655
O1 C8 1.287(15) .
O2 C8 1.264(15) .
O3 S1 1.429(15) .
O4 S1 1.442(16) .
O5 S1 1.372(14) .
O6 S2 1.362(19) .
O7 S2 1.436(19) .
O8 S2 1.46(2) .
S1 C41 1.79(2) .
S2 C42 1.780(18) .
F1 C41 1.34(2) .
F2 C41 1.37(2) .
F3 C41 1.29(2) .
F4 C42 1.29(3) .
F5 C42 1.376(18) .
F6 C42 1.43(4) .
C1 C2 1.37(2) .
C2 C3 1.39(3) .
C3 C4 1.38(2) .
C4 C5 1.40(2) .
C5 C6 1.47(2) .
C6 C7 1.35(2) .
C7 C8 1.456(17) .
C9 C10 1.344(16) .
C10 C11 1.438(16) .
C11 C12 1.348(18) .
C11 C14 1.485(16) .
C12 C13 1.392(17) .
C14 C15 1.321(19) .
C15 C18 1.461(18) .
C16 C17 1.368(16) .
C17 C18 1.403(18) .
C18 C19 1.38(2) .
C19 C20 1.36(2) .
C21 C25 1.41(2) .
C21 C22 1.46(2) .
C21 C26 1.508(19) .
C22 C23 1.44(2) .
C22 C27 1.50(2) .
C23 C24 1.42(2) .
C23 C28 1.45(2) .
C24 C25 1.46(2) .
C24 C29 1.50(2) .
C25 C30 1.48(2) .
C31 C32 1.47(2) .
C31 C36 1.47(2) .
C31 C35 1.472(18) .
C32 C33 1.41(3) .
C32 C37 1.49(2) .
C33 C34 1.45(2) .
C33 C38 1.51(2) .
C34 C35 1.409(19) .
C34 C39 1.52(2) .
C35 C40 1.491(16) .
C43 Cl2 1.74(3) .
C43 Cl1 1.77(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 -0.017 0.250 546.2 202.1
2 0.500 0.017 0.750 546.2 193.4
3 1.000 0.040 0.750 18.6 9.8
4 1.000 0.517 0.750 546.2 193.4
5 1.000 0.483 0.250 546.2 202.1
6 0.250 0.250 0.000 6.8 0.4
7 0.750 0.250 0.500 6.8 0.5
8 0.500 0.460 0.250 18.6 8.4
9 0.500 0.540 0.750 18.6 9.8
10 0.750 0.750 0.000 6.8 0.4
11 0.250 0.750 0.500 6.8 0.5
12 0.000 0.960 0.250 18.6 8.4
