#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:43:10 +0300 (Fri, 06 May 2016) $
#$Revision: 182728 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038740.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_7038740
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            'C80 H108 F12 Ir4 N8 O16 S4'
_chemical_formula_weight         2562.78
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                117.078(17)
_cell_angle_beta                 91.549(16)
_cell_angle_gamma                117.800(12)
_cell_formula_units_Z            1
_cell_length_a                   14.728(15)
_cell_length_b                   14.785(16)
_cell_length_c                   15.17(3)
_cell_measurement_reflns_used    4708
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.60
_cell_volume                     2479(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.962
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11753
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.673
_exptl_absorpt_coefficient_mu    5.519
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_platon_squeeze_details          ' '
_refine_diff_density_max         3.876
_refine_diff_density_min         -4.140
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1963P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5567
_reflns_number_total             8403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04777c2.cif
_cod_data_source_block           1bs
_cod_depositor_comments
'Adding full bibliography for 7038734--7038741.cif.'
_cod_database_code               7038740
_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   0.390
_shelx_estimated_absorpt_t_max   0.582
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.40043(4) 0.76707(6) 0.17457(4) 0.0462(2) Uani 1 1 d . .
Ir2 Ir 0.60568(4) 0.76307(5) 0.42449(4) 0.0431(2) Uani 1 1 d . .
N1 N 0.6951(9) 0.8835(13) 0.3766(10) 0.052(3) Uani 1 1 d . .
N2 N 0.4017(9) 0.9134(11) 0.2945(8) 0.042(3) Uani 1 1 d . .
N3 N 0.3992(9) 1.0946(10) 0.4584(8) 0.039(3) Uani 1 1 d . .
N4 N 0.1176(13) 0.513(2) 0.3211(18) 0.099(6) Uani 1 1 d D .
H4 H 0.1963 0.5637 0.3418 0.118 Uiso 1 1 calc R U
O1 O 0.3165(7) 0.6774(10) 0.2471(8) 0.055(3) Uani 1 1 d . .
O2 O 0.3342(8) 0.6365(11) 0.3641(8) 0.062(3) Uani 1 1 d . .
O3 O 0.753(3) 0.190(2) 0.214(3) 0.211(14) Uani 1 1 d . .
O4 O 0.8453(18) 0.356(2) 0.3565(17) 0.162(9) Uani 1 1 d . .
O5 O 0.6806(19) 0.235(3) 0.361(2) 0.193(12) Uani 1 1 d D .
O6 O 0.0591(17) 0.9065(19) 0.3529(12) 0.163(9) Uani 1 1 d D .
O7 O -0.1033(16) 0.718(3) 0.2341(18) 0.219(14) Uani 1 1 d . U
O8 O 0.065(2) 0.746(3) 0.211(3) 0.195(11) Uani 1 1 d . .
S1 S 0.7395(6) 0.2650(8) 0.2984(6) 0.108(2) Uani 1 1 d D .
S2 S 0.0050(5) 0.8021(8) 0.2533(6) 0.123(3) Uani 1 1 d D .
F1 F 0.698(2) 0.428(2) 0.342(2) 0.207(11) Uani 1 1 d . .
F2 F 0.757(2) 0.386(2) 0.2142(17) 0.178(9) Uani 1 1 d D .
F3 F 0.606(3) 0.268(4) 0.201(3) 0.36(3) Uani 1 1 d . .
F4 F -0.0582(19) 0.7597(19) 0.0704(14) 0.218(11) Uani 1 1 d D U
F5 F -0.033(3) 0.920(3) 0.197(2) 0.285(14) Uani 1 1 d D U
F6 F 0.102(2) 0.908(3) 0.176(2) 0.331(19) Uani 1 1 d D U
C1 C 0.8029(12) 0.9549(16) 0.4101(13) 0.061(4) Uani 1 1 d . .
H1 H 0.8416 0.9543 0.4591 0.073 Uiso 1 1 calc R U
C2 C 0.8557(13) 1.0259(19) 0.3756(16) 0.076(6) Uani 1 1 d . .
H2 H 0.9306 1.0715 0.3976 0.091 Uiso 1 1 calc R U
C3 C 0.7998(13) 1.0322(18) 0.3072(15) 0.070(5) Uani 1 1 d . .
H3 H 0.8356 1.0836 0.2837 0.084 Uiso 1 1 calc R U
C4 C 0.6888(12) 0.9601(18) 0.2742(14) 0.066(5) Uani 1 1 d . .
H4A H 0.6487 0.9648 0.2298 0.079 Uiso 1 1 calc R U
C5 C 0.6367(11) 0.8806(14) 0.3070(11) 0.045(3) Uani 1 1 d . .
C6 C 0.5208(11) 0.8028(12) 0.2787(10) 0.037(3) Uani 1 1 d . .
C7 C 0.4921(11) 0.7450(14) 0.3311(11) 0.040(3) Uani 1 1 d . .
C8 C 0.3755(11) 0.6777(13) 0.3128(11) 0.043(3) Uani 1 1 d . .
C9 C 0.3113(13) 0.8916(17) 0.3164(13) 0.062(5) Uani 1 1 d . .
H9 H 0.2499 0.8142 0.2788 0.074 Uiso 1 1 calc R U
C10 C 0.3083(12) 0.9841(15) 0.3954(13) 0.049(4) Uani 1 1 d . .
H10 H 0.2425 0.9710 0.4062 0.059 Uiso 1 1 calc R U
C11 C 0.4843(13) 1.1125(16) 0.4340(12) 0.054(4) Uani 1 1 d . .
H11 H 0.5462 1.1893 0.4727 0.065 Uiso 1 1 calc R U
C12 C 0.4893(12) 1.0238(14) 0.3533(12) 0.047(4) Uani 1 1 d . .
H12 H 0.5545 1.0405 0.3392 0.056 Uiso 1 1 calc R U
C13 C 0.3421(14) 0.6100(15) 0.0284(11) 0.054(4) Uani 1 1 d . .
C14 C 0.2676(13) 0.6386(11) 0.0236(12) 0.060(5) Uani 1 1 d D .
C15 C 0.3198(15) 0.7502(15) 0.0392(12) 0.079(6) Uani 1 1 d D .
C16 C 0.434(2) 0.793(2) 0.0460(18) 0.091(7) Uani 1 1 d . .
C17 C 0.4478(16) 0.707(2) 0.0401(12) 0.077(6) Uani 1 1 d . .
C18 C 0.3126(19) 0.4980(19) 0.0101(17) 0.085(6) Uani 1 1 d . .
H18A H 0.2825 0.4874 0.0625 0.127 Uiso 1 1 calc R U
H18B H 0.3748 0.4923 0.0121 0.127 Uiso 1 1 calc R U
H18C H 0.2599 0.4364 -0.0570 0.127 Uiso 1 1 calc R U
C19 C 0.1497(15) 0.567(2) 0.0140(16) 0.106(9) Uani 1 1 d . .
H19A H 0.1227 0.6193 0.0365 0.159 Uiso 1 1 calc R U
H19B H 0.1416 0.5334 0.0565 0.159 Uiso 1 1 calc R U
H19C H 0.1099 0.5034 -0.0572 0.159 Uiso 1 1 calc R U
C20 C 0.286(2) 0.840(2) 0.0554(17) 0.104(8) Uani 1 1 d D .
H20A H 0.2089 0.7970 0.0295 0.156 Uiso 1 1 calc R U
H20B H 0.3180 0.8790 0.0187 0.156 Uiso 1 1 calc R U
H20C H 0.3097 0.8991 0.1282 0.156 Uiso 1 1 calc R U
C21 C 0.513(2) 0.914(3) 0.054(2) 0.156(16) Uani 1 1 d . .
H21A H 0.5860 0.9385 0.0793 0.234 Uiso 1 1 calc R U
H21B H 0.5007 0.9747 0.1000 0.234 Uiso 1 1 calc R U
H21C H 0.5011 0.9029 -0.0141 0.234 Uiso 1 1 calc R U
C22 C 0.5444(17) 0.700(2) 0.0315(17) 0.098(8) Uani 1 1 d . .
H22A H 0.5386 0.6553 -0.0405 0.147 Uiso 1 1 calc R U
H22B H 0.5494 0.6597 0.0647 0.147 Uiso 1 1 calc R U
H22C H 0.6077 0.7796 0.0648 0.147 Uiso 1 1 calc R U
C23 C 0.6582(16) 0.7069(14) 0.5185(13) 0.061(5) Uani 1 1 d . .
C24 C 0.5417(14) 0.6299(16) 0.4674(13) 0.058(4) Uani 1 1 d . .
C25 C 0.5304(12) 0.5676(17) 0.3605(14) 0.058(4) Uani 1 1 d . .
C26 C 0.6364(12) 0.6255(15) 0.3496(12) 0.048(4) Uani 1 1 d . .
C27 C 0.7150(13) 0.7007(15) 0.4497(13) 0.059(4) Uani 1 1 d . .
C28 C 0.7080(18) 0.7819(18) 0.6338(13) 0.085(7) Uani 1 1 d . .
H28A H 0.7181 0.7358 0.6571 0.127 Uiso 1 1 calc R U
H28B H 0.6615 0.8057 0.6664 0.127 Uiso 1 1 calc R U
H28C H 0.7765 0.8524 0.6520 0.127 Uiso 1 1 calc R U
C29 C 0.4564(17) 0.600(2) 0.5168(18) 0.082(6) Uani 1 1 d . .
H29A H 0.3873 0.5541 0.4666 0.124 Uiso 1 1 calc R U
H29B H 0.4663 0.6723 0.5734 0.124 Uiso 1 1 calc R U
H29C H 0.4599 0.5524 0.5425 0.124 Uiso 1 1 calc R U
C30 C 0.4334(15) 0.4776(16) 0.2813(16) 0.073(5) Uani 1 1 d . .
H30A H 0.3764 0.4873 0.3036 0.110 Uiso 1 1 calc R U
H30B H 0.4184 0.4002 0.2648 0.110 Uiso 1 1 calc R U
H30C H 0.4383 0.4832 0.2208 0.110 Uiso 1 1 calc R U
C31 C 0.6597(17) 0.588(2) 0.2480(16) 0.085(6) Uani 1 1 d . .
H31A H 0.7221 0.6555 0.2531 0.127 Uiso 1 1 calc R U
H31B H 0.5990 0.5588 0.1948 0.127 Uiso 1 1 calc R U
H31C H 0.6729 0.5249 0.2308 0.127 Uiso 1 1 calc R U
C32 C 0.8320(14) 0.759(2) 0.4659(19) 0.089(7) Uani 1 1 d . .
H32A H 0.8674 0.8437 0.5155 0.133 Uiso 1 1 calc R U
H32B H 0.8460 0.7460 0.4012 0.133 Uiso 1 1 calc R U
H32C H 0.8587 0.7246 0.4917 0.133 Uiso 1 1 calc R U
C33 C 0.704(4) 0.339(4) 0.266(3) 0.19(2) Uani 1 1 d D .
C34 C -0.001(2) 0.847(2) 0.1664(19) 0.39(6) Uiso 1 1 d D .
C35 C 0.094(3) 0.472(3) 0.387(3) 0.148(12) Uani 1 1 d . U
H35A H 0.0166 0.4275 0.3726 0.178 Uiso 1 1 calc R U
H35B H 0.1252 0.5411 0.4575 0.178 Uiso 1 1 calc R U
C36 C 0.134(3) 0.394(3) 0.380(3) 0.163(14) Uani 1 1 d . U
H36A H 0.1373 0.3536 0.3108 0.244 Uiso 1 1 calc R U
H36B H 0.0850 0.3363 0.3950 0.244 Uiso 1 1 calc R U
H36C H 0.2039 0.4431 0.4288 0.244 Uiso 1 1 calc R U
C37 C 0.082(4) 0.424(4) 0.208(2) 0.202(19) Uani 1 1 d D U
H37A H 0.1102 0.4682 0.1739 0.242 Uiso 1 1 calc R U
H37B H 0.1159 0.3786 0.1977 0.242 Uiso 1 1 calc R U
C38 C -0.032(5) 0.337(5) 0.153(5) 0.27(3) Uani 1 1 d . U
H38A H -0.0425 0.2854 0.0814 0.407 Uiso 1 1 calc R U
H38B H -0.0681 0.3786 0.1590 0.407 Uiso 1 1 calc R U
H38C H -0.0625 0.2889 0.1836 0.407 Uiso 1 1 calc R U
C39 C 0.080(3) 0.581(4) 0.321(3) 0.193(17) Uiso 1 1 d D .
H39A H 0.0035 0.5404 0.3148 0.231 Uiso 1 1 calc R U
H39B H 0.0878 0.5897 0.2619 0.231 Uiso 1 1 calc R U
C40 C 0.140(3) 0.707(4) 0.422(3) 0.193(17) Uiso 1 1 d D .
H40A H 0.2051 0.7212 0.4572 0.290 Uiso 1 1 calc R U
H40B H 0.0952 0.7106 0.4663 0.290 Uiso 1 1 calc R U
H40C H 0.1583 0.7670 0.4049 0.290 Uiso 1 1 calc R U
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'
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
C6 Ir1 O1 77.3(4) . .
C6 Ir1 N2 87.6(5) . .
O1 Ir1 N2 84.2(5) . .
C6 Ir1 C13 114.6(6) . .
O1 Ir1 C13 95.1(6) . .
N2 Ir1 C13 157.1(6) . .
C6 Ir1 C17 99.4(7) . .
O1 Ir1 C17 131.0(7) . .
N2 Ir1 C17 144.8(7) . .
C13 Ir1 C17 41.2(7) . .
C6 Ir1 C16 119.4(8) . .
O1 Ir1 C16 156.7(8) . .
N2 Ir1 C16 111.1(9) . .
C13 Ir1 C16 63.8(9) . .
C17 Ir1 C16 36.2(9) . .
C6 Ir1 C15 158.8(7) . .
O1 Ir1 C15 122.8(6) . .
N2 Ir1 C15 100.2(5) . .
C13 Ir1 C15 61.1(6) . .
C17 Ir1 C15 63.1(8) . .
C16 Ir1 C15 39.5(8) . .
C6 Ir1 C14 149.6(6) . .
O1 Ir1 C14 94.1(5) . .
N2 Ir1 C14 120.8(6) . .
C13 Ir1 C14 36.3(6) . .
C17 Ir1 C14 64.3(7) . .
C16 Ir1 C14 63.1(8) . .
C15 Ir1 C14 35.4(5) . .
C7 Ir2 N3 85.5(5) . 2_676
C7 Ir2 C26 112.7(6) . .
N3 Ir2 C26 160.9(5) 2_676 .
C7 Ir2 N1 76.6(5) . .
N3 Ir2 N1 85.8(5) 2_676 .
C26 Ir2 N1 103.4(6) . .
C7 Ir2 C24 112.8(7) . .
N3 Ir2 C24 103.5(6) 2_676 .
C26 Ir2 C24 65.1(6) . .
N1 Ir2 C24 167.0(6) . .
C7 Ir2 C25 95.9(6) . .
N3 Ir2 C25 137.7(5) 2_676 .
C26 Ir2 C25 39.0(6) . .
N1 Ir2 C25 135.7(6) . .
C24 Ir2 C25 37.6(6) . .
C7 Ir2 C23 151.8(7) . .
N3 Ir2 C23 99.8(5) 2_676 .
C26 Ir2 C23 61.5(6) . .
N1 Ir2 C23 131.2(6) . .
C24 Ir2 C23 39.0(7) . .
C25 Ir2 C23 61.6(6) . .
C7 Ir2 C27 150.2(6) . .
N3 Ir2 C27 124.2(5) 2_676 .
C26 Ir2 C27 37.7(6) . .
N1 Ir2 C27 103.9(6) . .
C24 Ir2 C27 63.4(6) . .
C25 Ir2 C27 62.5(6) . .
C23 Ir2 C27 34.8(6) . .
C5 N1 C1 121.4(14) . .
C5 N1 Ir2 114.7(10) . .
C1 N1 Ir2 123.9(12) . .
C9 N2 C12 118.8(13) . .
C9 N2 Ir1 116.8(11) . .
C12 N2 Ir1 124.3(9) . .
C11 N3 C10 117.1(14) . .
C11 N3 Ir2 120.6(11) . 2_676
C10 N3 Ir2 121.6(9) . 2_676
C35 N4 C39 117(3) . .
C35 N4 C37 119(3) . .
C39 N4 C37 101(3) . .
C35 N4 H4 106.4 . .
C39 N4 H4 106.4 . .
C37 N4 H4 106.4 . .
C8 O1 Ir1 115.4(8) . .
O3 S1 O4 100.9(18) . .
O3 S1 O5 126.5(17) . .
O4 S1 O5 110.4(16) . .
O3 S1 C33 108.3(18) . .
O4 S1 C33 99(2) . .
O5 S1 C33 108.2(15) . .
O6 S2 O7 116.9(15) . .
O6 S2 O8 115.2(16) . .
O7 S2 O8 113.0(19) . .
O6 S2 C34 107.2(15) . .
O7 S2 C34 103.7(17) . .
O8 S2 C34 98.1(18) . .
C2 C1 N1 121.9(17) . .
C2 C1 H1 119.0 . .
N1 C1 H1 119.0 . .
C1 C2 C3 119.8(16) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 118.1(15) . .
C2 C3 H3 121.0 . .
C4 C3 H3 121.0 . .
C3 C4 C5 120.2(16) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
N1 C5 C4 118.4(14) . .
N1 C5 C6 116.7(13) . .
C4 C5 C6 124.6(14) . .
C7 C6 C5 111.9(13) . .
C7 C6 Ir1 117.4(11) . .
C5 C6 Ir1 130.6(10) . .
C6 C7 C8 112.4(13) . .
C6 C7 Ir2 119.8(11) . .
C8 C7 Ir2 127.7(10) . .
O2 C8 O1 119.2(13) . .
O2 C8 C7 123.3(14) . .
O1 C8 C7 116.8(12) . .
N2 C9 C10 119.1(16) . .
N2 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N3 C10 C9 121.5(14) . .
N3 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
N3 C11 C12 122.7(16) . .
N3 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
N2 C12 C11 120.5(13) . .
N2 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C18 121.3(17) . .
C14 C13 C17 109.2(17) . .
C18 C13 C17 129.0(19) . .
C14 C13 Ir1 77.5(9) . .
C18 C13 Ir1 126.0(13) . .
C17 C13 Ir1 69.8(10) . .
C15 C14 C13 107.4(15) . .
C15 C14 C19 125(2) . .
C13 C14 C19 127.7(18) . .
C15 C14 Ir1 70.5(9) . .
C13 C14 Ir1 66.1(8) . .
C19 C14 Ir1 124.0(13) . .
C14 C15 C16 109.8(17) . .
C14 C15 C20 134(2) . .
C16 C15 C20 117(2) . .
C14 C15 Ir1 74.1(9) . .
C16 C15 Ir1 69.6(10) . .
C20 C15 Ir1 119.6(12) . .
C17 C16 C15 106.6(19) . .
C17 C16 C21 131(3) . .
C15 C16 C21 122(2) . .
C17 C16 Ir1 69.1(11) . .
C15 C16 Ir1 70.9(10) . .
C21 C16 Ir1 126.9(17) . .
C16 C17 C13 107(2) . .
C16 C17 C22 128(2) . .
C13 C17 C22 125(2) . .
C16 C17 Ir1 74.7(14) . .
C13 C17 Ir1 69.0(9) . .
C22 C17 Ir1 127.5(13) . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C27 C23 C24 112.5(14) . .
C27 C23 C28 124.1(18) . .
C24 C23 C28 123.4(18) . .
C27 C23 Ir2 75.5(11) . .
C24 C23 Ir2 68.1(9) . .
C28 C23 Ir2 125.0(13) . .
C25 C24 C23 104.6(14) . .
C25 C24 C29 126.5(18) . .
C23 C24 C29 127.0(16) . .
C25 C24 Ir2 73.5(10) . .
C23 C24 Ir2 72.8(9) . .
C29 C24 Ir2 130.1(13) . .
C30 C25 C24 125.6(16) . .
C30 C25 C26 127.3(17) . .
C24 C25 C26 106.7(15) . .
C30 C25 Ir2 124.3(12) . .
C24 C25 Ir2 68.9(10) . .
C26 C25 Ir2 66.1(9) . .
C27 C26 C25 108.9(14) . .
C27 C26 C31 125.5(15) . .
C25 C26 C31 124.0(16) . .
C27 C26 Ir2 78.4(10) . .
C25 C26 Ir2 74.9(10) . .
C31 C26 Ir2 124.9(13) . .
C23 C27 C26 105.3(14) . .
C23 C27 C32 131.0(17) . .
C26 C27 C32 123.7(16) . .
C23 C27 Ir2 69.7(10) . .
C26 C27 Ir2 63.9(9) . .
C32 C27 Ir2 128.3(13) . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
F3 C33 F2 100(3) . .
F3 C33 F1 102(3) . .
F2 C33 F1 104(3) . .
F3 C33 S1 112(4) . .
F2 C33 S1 119(3) . .
F1 C33 S1 118(2) . .
F5 C34 F4 108.7(18) . .
F5 C34 F6 108.1(19) . .
F4 C34 F6 112(2) . .
F5 C34 S2 112(2) . .
F4 C34 S2 115.4(19) . .
F6 C34 S2 100(2) . .
N4 C35 C36 115(3) . .
N4 C35 H35A 108.6 . .
C36 C35 H35A 108.6 . .
N4 C35 H35B 108.6 . .
C36 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 N4 119(4) . .
C38 C37 H37A 107.4 . .
N4 C37 H37A 107.4 . .
C38 C37 H37B 107.4 . .
N4 C37 H37B 107.4 . .
H37A C37 H37B 107.0 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N4 C39 C40 111(4) . .
N4 C39 H39A 109.3 . .
C40 C39 H39A 109.3 . .
N4 C39 H39B 109.3 . .
C40 C39 H39B 109.3 . .
H39A C39 H39B 108.0 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C6 2.032(14) .
Ir1 O1 2.090(10) .
Ir1 N2 2.090(12) .
Ir1 C13 2.096(15) .
Ir1 C17 2.107(19) .
Ir1 C16 2.176(19) .
Ir1 C15 2.194(17) .
Ir1 C14 2.238(14) .
Ir2 C7 1.996(13) .
Ir2 N3 2.082(11) 2_676
Ir2 C26 2.101(16) .
Ir2 N1 2.116(13) .
Ir2 C24 2.158(16) .
Ir2 C25 2.218(19) .
Ir2 C23 2.222(17) .
Ir2 C27 2.293(17) .
N1 C5 1.315(19) .
N1 C1 1.341(19) .
N2 C9 1.306(19) .
N2 C12 1.331(19) .
N3 C11 1.257(18) .
N3 C10 1.36(2) .
N3 Ir2 2.083(11) 2_676
N4 C35 1.36(3) .
N4 C39 1.36(4) .
N4 C37 1.485(19) .
N4 H4 0.9800 .
O1 C8 1.302(18) .
O2 C8 1.207(17) .
O3 S1 1.35(3) .
O4 S1 1.38(2) .
O5 S1 1.382(14) .
O6 S2 1.401(15) .
O7 S2 1.40(2) .
O8 S2 1.45(3) .
S1 C33 1.65(4) .
S2 C34 1.741(19) .
F1 C33 1.34(4) .
F2 C33 1.320(19) .
F3 C33 1.31(5) .
F4 C34 1.306(18) .
F5 C34 1.292(19) .
F6 C34 1.311(19) .
C1 C2 1.32(2) .
C1 H1 0.9300 .
C2 C3 1.37(3) .
C2 H2 0.9300 .
C3 C4 1.38(2) .
C3 H3 0.9300 .
C4 C5 1.39(2) .
C4 H4A 0.9300 .
C5 C6 1.450(19) .
C6 C7 1.36(2) .
C7 C8 1.465(19) .
C9 C10 1.37(2) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.36(2) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.36(2) .
C13 C18 1.38(3) .
C13 C17 1.48(3) .
C14 C15 1.349(16) .
C14 C19 1.51(3) .
C15 C16 1.48(3) .
C15 C20 1.548(17) .
C16 C17 1.33(3) .
C16 C21 1.56(3) .
C17 C22 1.48(3) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C27 1.35(2) .
C23 C24 1.46(3) .
C23 C28 1.50(2) .
C24 C25 1.41(2) .
C24 C29 1.47(2) .
C25 C30 1.39(2) .
C25 C26 1.45(2) .
C26 C27 1.43(2) .
C26 C31 1.49(2) .
C27 C32 1.47(2) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C35 C36 1.48(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.45(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.543(19) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O2 0.98 1.73 2.703(19) 172.0 .
C10 H10 O6 0.93 2.38 3.24(3) 154.1 .
C11 H11 O2 0.93 2.37 3.20(2) 149.7 2_676
C35 H35A O4 0.97 2.19 3.15(4) 170.6 1_455
C35 H35B O4 0.97 2.42 3.33(4) 155.9 2_666
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
C5 N1 C1 C2 0(3) .
Ir2 N1 C1 C2 177.8(15) .
N1 C1 C2 C3 3(3) .
C1 C2 C3 C4 -2(3) .
C2 C3 C4 C5 -2(3) .
C1 N1 C5 C4 -5(2) .
Ir2 N1 C5 C4 177.6(12) .
C1 N1 C5 C6 -178.3(14) .
Ir2 N1 C5 C6 4.1(17) .
C3 C4 C5 N1 6(3) .
C3 C4 C5 C6 178.7(16) .
N1 C5 C6 C7 0(2) .
C4 C5 C6 C7 -172.9(16) .
N1 C5 C6 Ir1 -178.6(11) .
C4 C5 C6 Ir1 8(2) .
C5 C6 C7 C8 173.0(11) .
Ir1 C6 C7 C8 -8.1(18) .
C5 C6 C7 Ir2 -4.8(19) .
Ir1 C6 C7 Ir2 174.2(6) .
Ir1 O1 C8 O2 173.9(11) .
Ir1 O1 C8 C7 2.8(17) .
C6 C7 C8 O2 -167.5(15) .
Ir2 C7 C8 O2 10(2) .
C6 C7 C8 O1 3(2) .
Ir2 C7 C8 O1 -179.2(11) .
C12 N2 C9 C10 3(2) .
Ir1 N2 C9 C10 179.0(12) .
C11 N3 C10 C9 8(2) .
Ir2 N3 C10 C9 178.0(12) 2_676
N2 C9 C10 N3 -7(3) .
C10 N3 C11 C12 -5(2) .
Ir2 N3 C11 C12 -175.4(12) 2_676
C9 N2 C12 C11 -1(2) .
Ir1 N2 C12 C11 -176.0(11) .
N3 C11 C12 N2 2(2) .
C18 C13 C14 C15 -176.6(16) .
C17 C13 C14 C15 -4.5(18) .
Ir1 C13 C14 C15 58.6(12) .
C18 C13 C14 C19 9(3) .
C17 C13 C14 C19 -178.7(16) .
Ir1 C13 C14 C19 -115.5(18) .
C18 C13 C14 Ir1 124.7(17) .
C17 C13 C14 Ir1 -63.1(10) .
C13 C14 C15 C16 5(2) .
C19 C14 C15 C16 179.3(17) .
Ir1 C14 C15 C16 60.8(13) .
C13 C14 C15 C20 -171.9(19) .
C19 C14 C15 C20 2(3) .
Ir1 C14 C15 C20 -116(2) .
C13 C14 C15 Ir1 -55.9(11) .
C19 C14 C15 Ir1 118.5(17) .
C14 C15 C16 C17 -3(2) .
C20 C15 C16 C17 174.0(17) .
Ir1 C15 C16 C17 60.2(13) .
C14 C15 C16 C21 174.2(19) .
C20 C15 C16 C21 -8(3) .
Ir1 C15 C16 C21 -122(2) .
C14 C15 C16 Ir1 -63.6(13) .
C20 C15 C16 Ir1 113.8(15) .
C15 C16 C17 C13 1(2) .
C21 C16 C17 C13 -177(2) .
Ir1 C16 C17 C13 62.0(11) .
C15 C16 C17 C22 172.6(17) .
C21 C16 C17 C22 -5(4) .
Ir1 C16 C17 C22 -126(2) .
C15 C16 C17 Ir1 -61.4(13) .
C21 C16 C17 Ir1 121(3) .
C14 C13 C17 C16 2.4(19) .
C18 C13 C17 C16 173.8(19) .
Ir1 C13 C17 C16 -65.8(14) .
C14 C13 C17 C22 -170.0(17) .
C18 C13 C17 C22 1(3) .
Ir1 C13 C17 C22 121.9(17) .
C14 C13 C17 Ir1 68.2(11) .
C18 C13 C17 Ir1 -120.5(18) .
C27 C23 C24 C25 4(2) .
C28 C23 C24 C25 -174.4(17) .
Ir2 C23 C24 C25 67.2(11) .
C27 C23 C24 C29 169.5(18) .
C28 C23 C24 C29 -9(3) .
Ir2 C23 C24 C29 -127.7(19) .
C27 C23 C24 Ir2 -62.8(14) .
C28 C23 C24 Ir2 118.4(17) .
C23 C24 C25 C30 175.4(17) .
C29 C24 C25 C30 10(3) .
Ir2 C24 C25 C30 -117.9(18) .
C23 C24 C25 C26 -11.4(18) .
C29 C24 C25 C26 -176.6(17) .
Ir2 C24 C25 C26 55.3(12) .
C23 C24 C25 Ir2 -66.7(11) .
C29 C24 C25 Ir2 128.1(19) .
C30 C25 C26 C27 -172.2(17) .
C24 C25 C26 C27 14.8(19) .
Ir2 C25 C26 C27 71.8(12) .
C30 C25 C26 C31 -6(3) .
C24 C25 C26 C31 -179.2(17) .
Ir2 C25 C26 C31 -122.2(18) .
C30 C25 C26 Ir2 116.0(18) .
C24 C25 C26 Ir2 -57.0(12) .
C24 C23 C27 C26 5(2) .
C28 C23 C27 C26 -176.6(17) .
Ir2 C23 C27 C26 -53.9(12) .
C24 C23 C27 C32 -177.8(19) .
C28 C23 C27 C32 1(3) .
Ir2 C23 C27 C32 124(2) .
C24 C23 C27 Ir2 58.5(13) .
C28 C23 C27 Ir2 -122.7(18) .
C25 C26 C27 C23 -12(2) .
C31 C26 C27 C23 -177.5(19) .
Ir2 C26 C27 C23 57.6(13) .
C25 C26 C27 C32 170.4(17) .
C31 C26 C27 C32 5(3) .
Ir2 C26 C27 C32 -120.2(18) .
C25 C26 C27 Ir2 -69.4(12) .
C31 C26 C27 Ir2 124.8(19) .
O3 S1 C33 F3 69(3) .
O4 S1 C33 F3 174(3) .
O5 S1 C33 F3 -71(4) .
O3 S1 C33 F2 -46(4) .
O4 S1 C33 F2 59(4) .
O5 S1 C33 F2 174(3) .
O3 S1 C33 F1 -173(3) .
O4 S1 C33 F1 -68(3) .
O5 S1 C33 F1 47(4) .
O6 S2 C34 F5 -48(2) .
O7 S2 C34 F5 76(3) .
O8 S2 C34 F5 -168(2) .
O6 S2 C34 F4 -173(2) .
O7 S2 C34 F4 -49(3) .
O8 S2 C34 F4 67(2) .
O6 S2 C34 F6 66(2) .
O7 S2 C34 F6 -170(2) .
O8 S2 C34 F6 -53(2) .
C39 N4 C35 C36 177(3) .
C37 N4 C35 C36 56(4) .
C35 N4 C37 C38 62(5) .
C39 N4 C37 C38 -67(5) .
C35 N4 C39 C40 71(4) .
C37 N4 C39 C40 -158(4) .
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 0.000 0.000 0.000 367.2 27.1
