#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036173.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_7036173
loop_
_publ_author_name
'Howarth, Ashlee J.'
'Majewski, Marek B.'
'Brown, Christopher M.'
'Lelj, Francesco'
'Wolf, Michael O.'
'Patrick, Brian O.'
_publ_section_title
;
 Emissive Ir(iii) complexes bearing thienylamido groups on a
 1,10-phenanthroline scaffold.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16272
_journal_page_last               16279
_journal_paper_doi               10.1039/c5dt02691a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C41.13 H31.25 B Cl3.63 F4 Ir N7 O S2'
_chemical_formula_weight         1111.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-23 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.572(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.990(8)
_cell_length_b                   16.515(4)
_cell_length_c                   15.788(4)
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.25
_cell_volume                     8482(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32336
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.537
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4373
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     922
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0525
_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)+(0.0559P)²+41.9243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4047
_reflns_number_total             6102
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt02691a2.cif
_cod_data_source_block           mw173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036173--7036175.cif.
;
_cod_original_cell_volume        8482(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7036173
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5297(4) 0.2304(8) 0.6394(7) 0.070(3) Uani 1 1 d U . .
H1 H 0.5400 0.2838 0.6505 0.084 Uiso 1 1 calc R . .
C2 C 0.4894(4) 0.2130(10) 0.6049(9) 0.088(4) Uani 1 1 d U . .
H2 H 0.4677 0.2506 0.5887 0.106 Uiso 1 1 calc R . .
C3 C 0.4872(4) 0.1295(10) 0.5989(8) 0.087(4) Uani 1 1 d U . .
H3 H 0.4634 0.0989 0.5766 0.104 Uiso 1 1 calc R . .
C4 C 0.5417(4) 0.0193(8) 0.6427(7) 0.066(3) Uani 1 1 d U . .
C5 C 0.5174(4) -0.0498(9) 0.6299(9) 0.086(4) Uani 1 1 d U . .
H5 H 0.4885 -0.0469 0.6114 0.103 Uiso 1 1 calc R . .
C6 C 0.5377(5) -0.1231(9) 0.6455(8) 0.086(4) Uani 1 1 d U . .
H6 H 0.5222 -0.1718 0.6393 0.103 Uiso 1 1 calc R . .
C7 C 0.5793(5) -0.1274(7) 0.6696(6) 0.069(3) Uani 1 1 d U . .
H7 H 0.5923 -0.1785 0.6801 0.082 Uiso 1 1 calc R . .
C8 C 0.6028(4) -0.0564(6) 0.6789(6) 0.053(3) Uani 1 1 d U . .
H8 H 0.6318 -0.0601 0.6947 0.064 Uiso 1 1 calc R . .
C9 C 0.5846(4) 0.0194(7) 0.6656(6) 0.052(3) Uani 1 1 d U . .
C10 C 0.6150(3) 0.1321(6) 0.5539(6) 0.045(2) Uani 1 1 d U . .
C11 C 0.5875(4) 0.1571(6) 0.4822(6) 0.062(3) Uani 1 1 d U . .
H11 H 0.5606 0.1728 0.4891 0.075 Uiso 1 1 calc R . .
C12 C 0.5985(4) 0.1598(7) 0.3999(7) 0.068(3) Uani 1 1 d U . .
H12 H 0.5793 0.1782 0.3521 0.081 Uiso 1 1 calc R . .
C13 C 0.6368(4) 0.1358(8) 0.3894(7) 0.071(3) Uani 1 1 d U . .
H13 H 0.6438 0.1370 0.3335 0.085 Uiso 1 1 calc R . .
C14 C 0.6658(4) 0.1096(8) 0.4574(8) 0.075(3) Uani 1 1 d U . .
H14 H 0.6926 0.0938 0.4496 0.090 Uiso 1 1 calc R . .
C15 C 0.6538(4) 0.1077(7) 0.5371(6) 0.060(3) Uani 1 1 d U . .
C16 C 0.7210(4) 0.0500(10) 0.6249(9) 0.095(5) Uani 1 1 d U . .
H16 H 0.7375 0.0401 0.5822 0.114 Uiso 1 1 calc R . .
C17 C 0.7320(4) 0.0358(10) 0.7091(9) 0.101(5) Uani 1 1 d U . .
H17 H 0.7572 0.0134 0.7375 0.121 Uiso 1 1 calc R . .
C18 C 0.6984(4) 0.0611(8) 0.7462(8) 0.079(4) Uani 1 1 d U . .
H18 H 0.6976 0.0590 0.8060 0.095 Uiso 1 1 calc R . .
C19 C 0.6426(4) 0.3040(6) 0.6526(6) 0.063(3) Uani 1 1 d U . .
H19 H 0.6417 0.2889 0.5942 0.076 Uiso 1 1 calc R . .
C20 C 0.6548(4) 0.3842(7) 0.6777(8) 0.079(4) Uani 1 1 d U . .
H20 H 0.6617 0.4216 0.6367 0.095 Uiso 1 1 calc R . .
C21 C 0.6563(4) 0.4066(7) 0.7600(8) 0.079(4) Uani 1 1 d U . .
H21 H 0.6644 0.4600 0.7775 0.095 Uiso 1 1 calc R . .
C22 C 0.6459(3) 0.3509(6) 0.8197(6) 0.057(3) Uani 1 1 d U . .
C23 C 0.6339(3) 0.2739(6) 0.7905(6) 0.053(3) Uani 1 1 d U . .
C24 C 0.6246(3) 0.2141(6) 0.8485(6) 0.051(3) Uani 1 1 d U . .
C25 C 0.6274(3) 0.2317(6) 0.9363(6) 0.054(3) Uani 1 1 d U . .
C26 C 0.6225(4) 0.1679(6) 0.9915(6) 0.061(3) Uani 1 1 d U . .
H26 H 0.6239 0.1775 1.0513 0.073 Uiso 1 1 calc R . .
C27 C 0.6155(4) 0.0905(6) 0.9589(6) 0.059(3) Uani 1 1 d U . .
H27 H 0.6143 0.0462 0.9967 0.071 Uiso 1 1 calc R . .
C28 C 0.6103(3) 0.0776(6) 0.8708(6) 0.051(3) Uani 1 1 d U . .
H28 H 0.6037 0.0248 0.8488 0.061 Uiso 1 1 calc R . .
C29 C 0.6454(4) 0.3693(7) 0.9083(7) 0.067(3) Uani 1 1 d U . .
H29 H 0.6520 0.4227 0.9283 0.081 Uiso 1 1 calc R . .
C30 C 0.6359(4) 0.3134(7) 0.9645(7) 0.062(3) Uani 1 1 d U . .
C31 C 0.6045(4) 0.3313(7) 1.0912(7) 0.065(3) Uani 1 1 d U . .
S2 S 0.56830(9) 0.35861(17) 1.23203(16) 0.0569(7) Uani 1 1 d DU A .
C32 C 0.6112(3) 0.3527(6) 1.1833(5) 0.053(3) Uani 1 1 d DU . .
C33 C 0.6461(3) 0.3624(6) 1.2427(6) 0.058(3) Uani 1 1 d DU . .
H33 H 0.6730 0.3589 1.2289 0.069 Uiso 1 1 calc R . .
C34 C 0.6384(3) 0.3780(6) 1.3258(6) 0.055(3) Uani 1 1 d DU A .
H34 H 0.6594 0.3876 1.3736 0.066 Uiso 1 1 calc R . .
C35 C 0.5981(3) 0.3779(6) 1.3309(5) 0.049(2) Uani 1 1 d DU . .
S3 S 0.52870(16) 0.3568(3) 1.4101(3) 0.0656(18) Uani 0.800(12) 1 d PDU A 1
C36 C 0.5774(5) 0.3931(15) 1.4073(10) 0.048(3) Uani 0.800(12) 1 d PDU A 1
C37 C 0.5896(6) 0.4434(17) 1.4755(14) 0.057(6) Uani 0.800(12) 1 d PDU A 1
H37 H 0.6137 0.4760 1.4811 0.068 Uiso 0.800(12) 1 calc PR A 1
C38 C 0.5633(6) 0.4421(18) 1.5365(13) 0.076(5) Uani 0.800(12) 1 d PDU A 1
H38 H 0.5697 0.4660 1.5918 0.091 Uiso 0.800(12) 1 calc PR A 1
C39 C 0.5278(5) 0.4032(11) 1.5081(7) 0.066(5) Uani 0.800(12) 1 d PDU A 1
H39 H 0.5051 0.4014 1.5380 0.080 Uiso 0.800(12) 1 calc PR A 1
C40 C 0.5000 0.4638(12) 0.7500 0.105(7) Uani 1 2 d SU . .
H40A H 0.5078 0.4994 0.7049 0.127 Uiso 0.50 1 calc PR . .
H40B H 0.4922 0.4994 0.7951 0.127 Uiso 0.50 1 calc PR . .
N1 N 0.5523(3) 0.1647(6) 0.6552(5) 0.059(2) Uani 1 1 d U . .
N2 N 0.5247(3) 0.0988(7) 0.6302(6) 0.072(3) Uani 1 1 d U . .
N3 N 0.6685(3) 0.0879(6) 0.6885(5) 0.059(2) Uani 1 1 d U . .
N4 N 0.6827(3) 0.0804(7) 0.6106(6) 0.074(3) Uani 1 1 d U . .
N5 N 0.6326(3) 0.2503(5) 0.7057(5) 0.050(2) Uani 1 1 d U . .
N6 N 0.6142(2) 0.1375(5) 0.8167(5) 0.046(2) Uani 1 1 d U . .
N7 N 0.6385(3) 0.3338(6) 1.0527(5) 0.064(3) Uani 1 1 d U . .
O1 O 0.5712(3) 0.3114(5) 1.0536(5) 0.066(2) Uani 1 1 d U . .
F1 F 0.7465(4) -0.0538(7) 0.4595(7) 0.168(4) Uani 1 1 d U . .
F2 F 0.7545(3) 0.0524(7) 0.3932(7) 0.153(4) Uani 1 1 d U . .
F3 F 0.7996(2) 0.0267(5) 0.5088(5) 0.115(3) Uani 1 1 d U . .
F4 F 0.7998(2) -0.0494(4) 0.3915(4) 0.082(2) Uani 1 1 d U . .
Ir1 Ir 0.611116(13) 0.12982(2) 0.68038(2) 0.04404(15) Uani 1 1 d U . .
B1 B 0.7762(4) -0.0086(10) 0.4431(10) 0.061(4) Uani 1 1 d U . .
Cl1 Cl 0.54215(12) 0.4116(2) 0.7938(3) 0.1085(13) Uani 1 1 d U . .
S3B S 0.6006(11) 0.436(2) 1.489(2) 0.086(9) Uani 0.200(12) 1 d PDU A 2
C36B C 0.5751(18) 0.393(6) 1.396(3) 0.048(3) Uani 0.200(12) 1 d PDU A 2
C37B C 0.5347(17) 0.382(5) 1.402(4) 0.057(11) Uani 0.200(12) 1 d PDU A 2
H37B H 0.5154 0.3593 1.3571 0.068 Uiso 0.200(12) 1 calc PR A 2
C38B C 0.5241(13) 0.407(5) 1.480(4) 0.063(10) Uani 0.200(12) 1 d PDU A 2
H38B H 0.4973 0.4018 1.4945 0.076 Uiso 0.200(12) 1 calc PR A 2
C39B C 0.5560(15) 0.440(6) 1.533(4) 0.067(11) Uani 0.200(12) 1 d PDU A 2
H39B H 0.5544 0.4619 1.5883 0.081 Uiso 0.200(12) 1 calc PR A 2
Cl4 Cl 0.7525(3) 0.2361(7) 0.5964(10) 0.218(7) Uani 0.603(13) 1 d PDU . .
C42 C 0.7731(8) 0.2197(17) 0.5035(15) 0.109(9) Uani 0.603(13) 1 d PDU . .
H42A H 0.7745 0.1604 0.4949 0.131 Uiso 0.603(13) 1 calc PR . .
H42B H 0.8018 0.2399 0.5140 0.131 Uiso 0.603(13) 1 calc PR . .
Cl3 Cl 0.7003(3) -0.1722(6) 0.6963(7) 0.196(4) Uani 0.757(8) 1 d PDU B 1
Cl2 Cl 0.7567(3) -0.2684(6) 0.6254(12) 0.286(8) Uani 0.757(8) 1 d PDU B 1
C41 C 0.7456(8) -0.1708(14) 0.658(3) 0.280(18) Uani 0.757(8) 1 d PDU B 1
H41A H 0.7680 -0.1517 0.7032 0.336 Uiso 0.757(8) 1 calc PR B 1
H41B H 0.7436 -0.1331 0.6086 0.336 Uiso 0.757(8) 1 calc PR B 1
Cl2B Cl 0.7539(15) -0.237(3) 0.757(2) 0.34(3) Uani 0.243(8) 1 d PDU . 2
C41B C 0.7682(16) -0.228(11) 0.655(4) 0.30(2) Uani 0.243(8) 1 d PDU B 2
H41C H 0.7794 -0.2805 0.6388 0.355 Uiso 0.243(8) 1 calc PR B 2
H41D H 0.7900 -0.1869 0.6570 0.355 Uiso 0.243(8) 1 calc PR B 2
Cl3B Cl 0.7260(10) -0.2006(19) 0.577(2) 0.196(4) Uani 0.243(8) 1 d PDU B 2
H7A H 0.660(6) 0.370(12) 1.090(14) 0.235 Uiso 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'
B B 0.0013 0.0007 '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
N1 C1 C2 112.4(12) . .
N1 C1 H1 123.8 . .
C2 C1 H1 123.8 . .
C1 C2 C3 105.7(12) . .
C1 C2 H2 127.2 . .
C3 C2 H2 127.2 . .
N2 C3 C2 108.3(13) . .
N2 C3 H3 125.8 . .
C2 C3 H3 125.8 . .
C5 C4 C9 125.0(12) . .
C5 C4 N2 122.0(12) . .
C9 C4 N2 113.0(11) . .
C4 C5 C6 116.2(13) . .
C4 C5 H5 121.9 . .
C6 C5 H5 121.9 . .
C7 C6 C5 121.9(13) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C8 120.0(12) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 121.4(11) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C4 115.4(10) . .
C8 C9 Ir1 129.0(9) . .
C4 C9 Ir1 115.5(9) . .
C11 C10 C15 114.9(9) . .
C11 C10 Ir1 132.0(8) . .
C15 C10 Ir1 112.9(7) . .
C10 C11 C12 122.0(11) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C13 C12 C11 119.3(11) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 122.2(11) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C15 C14 C13 116.7(12) . .
C15 C14 H14 121.7 . .
C13 C14 H14 121.7 . .
C14 C15 C10 124.9(11) . .
C14 C15 N4 119.3(11) . .
C10 C15 N4 115.9(9) . .
C17 C16 N4 109.0(12) . .
C17 C16 H16 125.5 . .
N4 C16 H16 125.5 . .
C16 C17 C18 105.0(12) . .
C16 C17 H17 127.5 . .
C18 C17 H17 127.5 . .
N3 C18 C17 111.7(12) . .
N3 C18 H18 124.2 . .
C17 C18 H18 124.2 . .
N5 C19 C20 123.1(9) . .
N5 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
C21 C20 C19 119.4(11) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 119.7(11) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 117.8(9) . .
C23 C22 C29 118.0(10) . .
C21 C22 C29 124.1(10) . .
N5 C23 C22 122.7(9) . .
N5 C23 C24 116.9(9) . .
C22 C23 C24 120.3(9) . .
N6 C24 C25 121.3(9) . .
N6 C24 C23 118.1(9) . .
C25 C24 C23 120.6(9) . .
C26 C25 C24 117.8(9) . .
C26 C25 C30 123.6(9) . .
C24 C25 C30 118.6(9) . .
C27 C26 C25 119.6(9) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 120.0(9) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
N6 C28 C27 121.3(9) . .
N6 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C30 C29 C22 122.5(10) . .
C30 C29 H29 118.8 . .
C22 C29 H29 118.8 . .
C29 C30 N7 119.8(10) . .
C29 C30 C25 119.5(10) . .
N7 C30 C25 120.3(10) . .
O1 C31 N7 122.7(10) . .
O1 C31 C32 121.7(11) . .
N7 C31 C32 115.7(11) . .
C32 S2 C35 91.5(4) . .
C33 C32 C31 132.3(10) . .
C33 C32 S2 110.4(7) . .
C31 C32 S2 117.0(8) . .
C32 C33 C34 113.5(9) . .
C32 C33 H33 123.2 . .
C34 C33 H33 123.2 . .
C35 C34 C33 113.0(9) . .
C35 C34 H34 123.5 . .
C33 C34 H34 123.5 . .
C34 C35 C36B 135(2) . .
C34 C35 C36 129.3(9) . .
C36B C35 C36 6(3) . .
C34 C35 S2 111.4(7) . .
C36B C35 S2 114(2) . .
C36 C35 S2 119.3(8) . .
C36 S3 C39 91.3(6) . .
C37 C36 C35 128.3(13) . .
C37 C36 S3 110.2(9) . .
C35 C36 S3 120.9(9) . .
C36 C37 C38 113.4(12) . .
C36 C37 H37 123.3 . .
C38 C37 H37 123.3 . .
C39 C38 C37 112.5(11) . .
C39 C38 H38 123.7 . .
C37 C38 H38 123.7 . .
C38 C39 S3 111.5(9) . .
C38 C39 H39 124.2 . .
S3 C39 H39 124.2 . .
Cl1 C40 Cl1 118.4(12) . 2_656
Cl1 C40 H40A 107.7 . .
Cl1 C40 H40A 107.7 2_656 .
Cl1 C40 H40B 107.7 . .
Cl1 C40 H40B 107.7 2_656 .
H40A C40 H40B 107.1 . .
C1 N1 N2 105.1(10) . .
C1 N1 Ir1 140.8(9) . .
N2 N1 Ir1 112.8(7) . .
C3 N2 C4 135.2(13) . .
C3 N2 N1 108.5(11) . .
C4 N2 N1 116.3(9) . .
C18 N3 N4 105.1(10) . .
C18 N3 Ir1 139.6(8) . .
N4 N3 Ir1 115.3(7) . .
C16 N4 N3 109.2(9) . .
C16 N4 C15 136.7(10) . .
N3 N4 C15 114.1(9) . .
C19 N5 C23 117.3(8) . .
C19 N5 Ir1 129.0(7) . .
C23 N5 Ir1 113.6(6) . .
C28 N6 C24 119.6(8) . .
C28 N6 Ir1 127.5(6) . .
C24 N6 Ir1 112.7(6) . .
C31 N7 C30 120.6(10) . .
C31 N7 H7A 108(10) . .
C30 N7 H7A 128(10) . .
N1 Ir1 N3 171.7(3) . .
N1 Ir1 C9 81.4(4) . .
N3 Ir1 C9 94.7(4) . .
N1 Ir1 C10 91.0(4) . .
N3 Ir1 C10 81.7(4) . .
C9 Ir1 C10 90.0(4) . .
N1 Ir1 N5 92.8(4) . .
N3 Ir1 N5 91.7(3) . .
C9 Ir1 N5 172.1(4) . .
C10 Ir1 N5 95.5(3) . .
N1 Ir1 N6 93.7(3) . .
N3 Ir1 N6 94.0(3) . .
C9 Ir1 N6 96.7(3) . .
C10 Ir1 N6 172.3(3) . .
N5 Ir1 N6 78.3(3) . .
F1 B1 F3 117.6(14) . .
F1 B1 F4 110.8(12) . .
F3 B1 F4 111.2(11) . .
F1 B1 F2 101.3(12) . .
F3 B1 F2 107.5(12) . .
F4 B1 F2 107.6(12) . .
C36B S3B C39B 91.8(14) . .
C37B C36B C35 133(3) . .
C37B C36B S3B 110.0(18) . .
C35 C36B S3B 117(3) . .
C36B C37B C38B 114(2) . .
C36B C37B H37B 122.9 . .
C38B C37B H37B 122.9 . .
C39B C38B C37B 113(2) . .
C39B C38B H38B 123.7 . .
C37B C38B H38B 123.7 . .
C38B C39B S3B 111.3(19) . .
C38B C39B H39B 124.3 . .
S3B C39B H39B 124.3 . .
C42 Cl4 C42 61.3(17) . 7_656
C42 Cl4 Cl2B 162.2(16) . 4_656
C42 Cl4 Cl2B 131.3(15) 7_656 4_656
Cl4 C42 Cl4 118.7(17) . 7_656
Cl4 C42 H42A 107.7 . .
Cl4 C42 H42A 107.7 7_656 .
Cl4 C42 H42B 107.7 . .
Cl4 C42 H42B 107.7 7_656 .
H42A C42 H42B 107.1 . .
Cl3 C41 Cl2 109.3(14) . .
Cl3 C41 H41A 109.8 . .
Cl2 C41 H41A 109.8 . .
Cl3 C41 H41B 109.8 . .
Cl2 C41 H41B 109.8 . .
H41A C41 H41B 108.3 . .
C41B Cl2B Cl4 168(3) . 4_646
Cl2B C41B Cl3B 111.2(14) . .
Cl2B C41B H41C 109.4 . .
Cl3B C41B H41C 109.4 . .
Cl2B C41B H41D 109.4 . .
Cl3B C41B H41D 109.4 . .
H41C C41B H41D 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.317(14) .
C1 C2 1.382(16) .
C1 H1 0.9500 .
C2 C3 1.384(18) .
C2 H2 0.9500 .
C3 N2 1.352(14) .
C3 H3 0.9500 .
C4 C5 1.390(16) .
C4 C9 1.402(15) .
C4 N2 1.429(15) .
C5 C6 1.386(18) .
C5 H5 0.9500 .
C6 C7 1.364(17) .
C6 H6 0.9500 .
C7 C8 1.400(15) .
C7 H7 0.9500 .
C8 C9 1.389(14) .
C8 H8 0.9500 .
C9 Ir1 2.018(11) .
C10 C11 1.390(14) .
C10 C15 1.409(14) .
C10 Ir1 2.022(9) .
C11 C12 1.407(14) .
C11 H11 0.9500 .
C12 C13 1.361(16) .
C12 H12 0.9500 .
C13 C14 1.384(16) .
C13 H13 0.9500 .
C14 C15 1.381(15) .
C14 H14 0.9500 .
C15 N4 1.446(14) .
C16 C17 1.339(17) .
C16 N4 1.343(14) .
C16 H16 0.9500 .
C17 C18 1.400(17) .
C17 H17 0.9500 .
C18 N3 1.303(13) .
C18 H18 0.9500 .
C19 N5 1.302(12) .
C19 C20 1.420(15) .
C19 H19 0.9500 .
C20 C21 1.343(15) .
C20 H20 0.9500 .
C21 C22 1.401(15) .
C21 H21 0.9500 .
C22 C23 1.388(13) .
C22 C29 1.434(14) .
C23 N5 1.387(12) .
C23 C24 1.415(14) .
C24 N6 1.382(12) .
C24 C25 1.404(13) .
C25 C26 1.394(14) .
C25 C30 1.434(14) .
C26 C27 1.383(14) .
C26 H26 0.9500 .
C27 C28 1.389(13) .
C27 H27 0.9500 .
C28 N6 1.327(11) .
C28 H28 0.9500 .
C29 C30 1.354(15) .
C29 H29 0.9500 .
C30 N7 1.420(13) .
C31 O1 1.205(13) .
C31 N7 1.363(15) .
C31 C32 1.477(13) .
S2 C32 1.722(10) .
S2 C35 1.731(9) .
C32 C33 1.368(12) .
C33 C34 1.401(12) .
C33 H33 0.9500 .
C34 C35 1.344(11) .
C34 H34 0.9500 .
C35 C36B 1.40(5) .
C35 C36 1.502(16) .
S3 C36 1.723(12) .
S3 C39 1.731(11) .
C36 C37 1.367(14) .
C37 C38 1.401(14) .
C37 H37 0.9500 .
C38 C39 1.344(13) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 Cl1 1.685(10) .
C40 Cl1 1.685(10) 2_656
C40 H40A 0.9900 .
C40 H40B 0.9900 .
N1 N2 1.432(13) .
N1 Ir1 1.999(10) .
N3 N4 1.392(12) .
N3 Ir1 2.001(10) .
N5 Ir1 2.127(8) .
N6 Ir1 2.142(7) .
N7 H7A 1.0(2) .
F1 B1 1.292(16) .
F2 B1 1.400(17) .
F3 B1 1.322(14) .
F4 B1 1.393(15) .
S3B C36B 1.72(2) .
S3B C39B 1.73(2) .
C36B C37B 1.36(2) .
C37B C38B 1.40(2) .
C37B H37B 0.9500 .
C38B C39B 1.34(2) .
C38B H38B 0.9500 .
C39B H39B 0.9500 .
Cl4 C42 1.737(17) .
Cl4 C42 1.82(3) 7_656
Cl4 Cl2B 2.40(4) 4_656
C42 Cl4 1.82(3) 7_656
C42 H42A 0.9900 .
C42 H42B 0.9900 .
Cl3 C41 1.705(18) .
Cl2 C41 1.748(17) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
Cl2B C41B 1.76(2) .
Cl2B Cl4 2.40(4) 4_646
C41B Cl3B 1.76(2) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
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
N1 C1 C2 C3 -0.2(15) . .
C1 C2 C3 N2 1.1(15) . .
C9 C4 C5 C6 3.3(19) . .
N2 C4 C5 C6 -179.0(11) . .
C4 C5 C6 C7 -1.9(19) . .
C5 C6 C7 C8 -0.2(18) . .
C6 C7 C8 C9 1.2(15) . .
C7 C8 C9 C4 0.1(14) . .
C7 C8 C9 Ir1 176.7(7) . .
C5 C4 C9 C8 -2.4(16) . .
N2 C4 C9 C8 179.7(9) . .
C5 C4 C9 Ir1 -179.5(10) . .
N2 C4 C9 Ir1 2.6(12) . .
C15 C10 C11 C12 -1.8(15) . .
Ir1 C10 C11 C12 174.1(8) . .
C10 C11 C12 C13 1.3(17) . .
C11 C12 C13 C14 -0.9(19) . .
C12 C13 C14 C15 1.0(18) . .
C13 C14 C15 C10 -1.7(18) . .
C13 C14 C15 N4 179.6(11) . .
C11 C10 C15 C14 2.0(17) . .
Ir1 C10 C15 C14 -174.7(9) . .
C11 C10 C15 N4 -179.2(9) . .
Ir1 C10 C15 N4 4.1(12) . .
N4 C16 C17 C18 -1.2(19) . .
C16 C17 C18 N3 0.9(19) . .
N5 C19 C20 C21 0(2) . .
C19 C20 C21 C22 0(2) . .
C20 C21 C22 C23 -0.5(19) . .
C20 C21 C22 C29 -178.2(12) . .
C21 C22 C23 N5 1.0(17) . .
C29 C22 C23 N5 178.9(10) . .
C21 C22 C23 C24 177.4(11) . .
C29 C22 C23 C24 -4.8(17) . .
N5 C23 C24 N6 -1.3(15) . .
C22 C23 C24 N6 -177.8(10) . .
N5 C23 C24 C25 176.6(10) . .
C22 C23 C24 C25 0.0(17) . .
N6 C24 C25 C26 4.9(16) . .
C23 C24 C25 C26 -172.8(10) . .
N6 C24 C25 C30 -176.2(10) . .
C23 C24 C25 C30 6.0(17) . .
C24 C25 C26 C27 0.6(17) . .
C30 C25 C26 C27 -178.2(12) . .
C25 C26 C27 C28 -5.0(18) . .
C26 C27 C28 N6 4.0(18) . .
C23 C22 C29 C30 3.5(18) . .
C21 C22 C29 C30 -178.8(12) . .
C22 C29 C30 N7 175.9(11) . .
C22 C29 C30 C25 2.5(18) . .
C26 C25 C30 C29 171.6(11) . .
C24 C25 C30 C29 -7.2(17) . .
C26 C25 C30 N7 -1.8(18) . .
C24 C25 C30 N7 179.4(10) . .
O1 C31 C32 C33 166.2(11) . .
N7 C31 C32 C33 -12.3(18) . .
O1 C31 C32 S2 -6.8(15) . .
N7 C31 C32 S2 174.7(8) . .
C35 S2 C32 C33 2.2(8) . .
C35 S2 C32 C31 176.6(8) . .
C31 C32 C33 C34 -176.0(11) . .
S2 C32 C33 C34 -2.7(12) . .
C32 C33 C34 C35 1.8(14) . .
C33 C34 C35 C36B -177(6) . .
C33 C34 C35 C36 -179.1(15) . .
C33 C34 C35 S2 -0.1(12) . .
C32 S2 C35 C34 -1.2(8) . .
C32 S2 C35 C36B 176(4) . .
C32 S2 C35 C36 177.9(13) . .
C34 C35 C36 C37 33(3) . .
C36B C35 C36 C37 -133(46) . .
S2 C35 C36 C37 -146(2) . .
C34 C35 C36 S3 -157.2(12) . .
C36B C35 C36 S3 37(43) . .
S2 C35 C36 S3 24(2) . .
C39 S3 C36 C37 -4.9(18) . .
C39 S3 C36 C35 -176.7(19) . .
C35 C36 C37 C38 -179(3) . .
S3 C36 C37 C38 10(3) . .
C36 C37 C38 C39 -11(3) . .
C37 C38 C39 S3 7(3) . .
C36 S3 C39 C38 -1.3(19) . .
C2 C1 N1 N2 -0.7(12) . .
C2 C1 N1 Ir1 164.3(9) . .
C2 C3 N2 C4 178.7(12) . .
C2 C3 N2 N1 -1.5(14) . .
C5 C4 N2 C3 -7(2) . .
C9 C4 N2 C3 170.6(12) . .
C5 C4 N2 N1 172.9(10) . .
C9 C4 N2 N1 -9.2(13) . .
C1 N1 N2 C3 1.4(11) . .
Ir1 N1 N2 C3 -168.4(7) . .
C1 N1 N2 C4 -178.8(9) . .
Ir1 N1 N2 C4 11.5(11) . .
C17 C18 N3 N4 -0.2(15) . .
C17 C18 N3 Ir1 176.8(10) . .
C17 C16 N4 N3 1.2(17) . .
C17 C16 N4 C15 180.0(14) . .
C18 N3 N4 C16 -0.6(14) . .
Ir1 N3 N4 C16 -178.5(9) . .
C18 N3 N4 C15 -179.7(10) . .
Ir1 N3 N4 C15 2.4(12) . .
C14 C15 N4 C16 -4(2) . .
C10 C15 N4 C16 177.0(15) . .
C14 C15 N4 N3 174.5(10) . .
C10 C15 N4 N3 -4.3(14) . .
C20 C19 N5 C23 0.2(17) . .
C20 C19 N5 Ir1 177.0(9) . .
C22 C23 N5 C19 -0.9(16) . .
C24 C23 N5 C19 -177.4(10) . .
C22 C23 N5 Ir1 -178.1(9) . .
C24 C23 N5 Ir1 5.4(12) . .
C27 C28 N6 C24 1.5(16) . .
C27 C28 N6 Ir1 176.0(8) . .
C25 C24 N6 C28 -6.0(15) . .
C23 C24 N6 C28 171.8(10) . .
C25 C24 N6 Ir1 178.7(8) . .
C23 C24 N6 Ir1 -3.5(12) . .
O1 C31 N7 C30 0.7(18) . .
C32 C31 N7 C30 179.2(9) . .
C29 C30 N7 C31 118.7(13) . .
C25 C30 N7 C31 -68.0(16) . .
C1 N1 Ir1 N3 -110(3) . .
N2 N1 Ir1 N3 55(3) . .
C1 N1 Ir1 C9 -171.7(12) . .
N2 N1 Ir1 C9 -7.5(6) . .
C1 N1 Ir1 C10 -81.9(12) . .
N2 N1 Ir1 C10 82.3(7) . .
C1 N1 Ir1 N5 13.6(12) . .
N2 N1 Ir1 N5 177.8(6) . .
C1 N1 Ir1 N6 92.0(12) . .
N2 N1 Ir1 N6 -103.8(6) . .
C18 N3 Ir1 N1 -149(2) . .
N4 N3 Ir1 N1 28(3) . .
C18 N3 Ir1 C9 -87.7(13) . .
N4 N3 Ir1 C9 89.1(8) . .
C18 N3 Ir1 C10 -177.0(14) . .
N4 N3 Ir1 C10 -0.2(7) . .
C18 N3 Ir1 N5 87.7(13) . .
N4 N3 Ir1 N5 -95.5(7) . .
C18 N3 Ir1 N6 9.4(13) . .
N4 N3 Ir1 N6 -173.8(7) . .
C8 C9 Ir1 N1 -173.9(9) . .
C4 C9 Ir1 N1 2.8(7) . .
C8 C9 Ir1 N3 13.5(9) . .
C4 C9 Ir1 N3 -169.9(8) . .
C8 C9 Ir1 C10 95.1(9) . .
C4 C9 Ir1 C10 -88.2(8) . .
C8 C9 Ir1 N5 -131(2) . .
C4 C9 Ir1 N5 46(3) . .
C8 C9 Ir1 N6 -81.1(9) . .
C4 C9 Ir1 N6 95.5(8) . .
C11 C10 Ir1 N1 5.8(10) . .
C15 C10 Ir1 N1 -178.2(8) . .
C11 C10 Ir1 N3 -178.1(11) . .
C15 C10 Ir1 N3 -2.1(8) . .
C11 C10 Ir1 C9 87.2(10) . .
C15 C10 Ir1 C9 -96.8(8) . .
C11 C10 Ir1 N5 -87.1(10) . .
C15 C10 Ir1 N5 88.8(8) . .
C11 C10 Ir1 N6 -122(2) . .
C15 C10 Ir1 N6 54(3) . .
C19 N5 Ir1 N1 -89.0(10) . .
C23 N5 Ir1 N1 87.8(7) . .
C19 N5 Ir1 N3 84.1(10) . .
C23 N5 Ir1 N3 -99.1(7) . .
C19 N5 Ir1 C9 -131(3) . .
C23 N5 Ir1 C9 45(3) . .
C19 N5 Ir1 C10 2.3(10) . .
C23 N5 Ir1 C10 179.1(7) . .
C19 N5 Ir1 N6 177.8(10) . .
C23 N5 Ir1 N6 -5.4(7) . .
C28 N6 Ir1 N1 97.8(9) . .
C24 N6 Ir1 N1 -87.4(7) . .
C28 N6 Ir1 N3 -79.2(9) . .
C24 N6 Ir1 N3 95.6(7) . .
C28 N6 Ir1 C9 16.0(9) . .
C24 N6 Ir1 C9 -169.1(7) . .
C28 N6 Ir1 C10 -134(2) . .
C24 N6 Ir1 C10 40(3) . .
C28 N6 Ir1 N5 -170.1(9) . .
C24 N6 Ir1 N5 4.7(7) . .
C34 C35 C36B C37B -170(4) . .
C36 C35 C36B C37B -154(50) . .
S2 C35 C36B C37B 13(8) . .
C34 C35 C36B S3B 12(10) . .
C36 C35 C36B S3B 28(39) . .
S2 C35 C36B S3B -165(4) . .
C39B S3B C36B C37B -0.5(15) . .
C39B S3B C36B C35 178(9) . .
C35 C36B C37B C38B -179(11) . .
S3B C36B C37B C38B -1(2) . .
C36B C37B C38B C39B 2(4) . .
C37B C38B C39B S3B -2(5) . .
C36B S3B C39B C38B 2(3) . .
C42 Cl4 C42 Cl4 0.000(4) 7_656 7_656
Cl2B Cl4 C42 Cl4 -140(5) 4_656 7_656
Cl4 Cl2B C41B Cl3B 163(25) 4_646 .
