# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1469896'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H30 Br F4 Ir N4 O S2, 3(C H4 O)'
_chemical_formula_sum            'C46 H42 Br F4 Ir N4 O4 S2'
_chemical_formula_weight         1127.06

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.976(4)
_cell_length_b                   14.503(5)
_cell_length_c                   14.914(5)
_cell_angle_alpha                68.852(4)
_cell_angle_beta                 79.949(5)
_cell_angle_gamma                75.800(5)
_cell_volume                     2331.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7252
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.98

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruke Smart Aepex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17431
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.536
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             8936
_reflns_number_gt                7720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8936
_refine_ls_number_parameters     559
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.81548(2) 0.73390(2) 0.70270(2) 0.02985(6) Uani 1 1 d . . . . .
Br1 Br 0.84069(8) 0.20954(5) 1.02855(5) 0.1071(3) Uani 1 1 d . . . . .
S1 S 0.70118(16) 1.05509(10) 0.85684(11) 0.0794(5) Uani 1 1 d . . . . .
S2 S 0.61256(11) 0.77779(9) 1.24585(7) 0.0516(3) Uani 1 1 d . . . . .
F1 F 1.1618(3) 0.9359(3) 0.6336(3) 0.0878(10) Uani 1 1 d . . . . .
F2 F 0.7920(3) 1.1265(2) 0.5773(2) 0.0830(10) Uani 1 1 d . . . . .
F3 F 0.7935(3) 0.8703(2) 0.31636(17) 0.0651(8) Uani 1 1 d . . . . .
F4 F 1.0767(3) 0.5891(3) 0.4437(2) 0.0958(12) Uani 1 1 d . . . . .
O1 O 0.7252(3) 0.6151(2) 0.72102(18) 0.0413(7) Uani 1 1 d . . . . .
O2 O 0.6013(3) 0.6159(4) 0.5902(3) 0.0936(14) Uani 1 1 d . . . . .
H2E H 0.6468 0.6146 0.6287 0.112 Uiso 1 1 d R U . . .
O3 O 0.6283(4) 0.4467(3) 0.1473(3) 0.0918(14) Uani 1 1 d . . . . .
H3D H 0.5994 0.4588 0.1991 0.110 Uiso 1 1 d R U . . .
O4 O 0.3869(4) 0.5972(4) 0.6603(3) 0.1121(16) Uani 1 1 d . U . . .
H4C H 0.4570 0.5997 0.6386 0.135 Uiso 1 1 d R U . . .
N1 N 0.7644(3) 0.7004(2) 0.8575(2) 0.0345(7) Uani 1 1 d . . . . .
N2 N 0.6958(3) 0.6105(2) 1.0010(2) 0.0380(8) Uani 1 1 d . . . . .
H2A H 0.6735 0.5606 1.0471 0.046 Uiso 1 1 calc R U . . .
N3 N 0.6742(3) 0.8483(2) 0.6734(2) 0.0366(8) Uani 1 1 d . . . . .
N4 N 0.9638(3) 0.6259(2) 0.7179(2) 0.0369(8) Uani 1 1 d . . . . .
C1 C 0.7526(4) 0.5268(3) 0.7888(3) 0.0398(10) Uani 1 1 d . . . . .
C2 C 0.7733(5) 0.4373(4) 0.7683(3) 0.0580(13) Uani 1 1 d . . . . .
H2B H 0.7698 0.4406 0.7054 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7989(5) 0.3438(4) 0.8382(4) 0.0687(15) Uani 1 1 d . . . . .
H3A H 0.8108 0.2853 0.8226 0.082 Uiso 1 1 calc R U . . .
C4 C 0.8067(5) 0.3380(3) 0.9312(4) 0.0601(13) Uani 1 1 d . . . . .
C5 C 0.7896(4) 0.4242(3) 0.9549(3) 0.0485(11) Uani 1 1 d . . . . .
H5A H 0.7963 0.4193 1.0177 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7623(4) 0.5189(3) 0.8849(3) 0.0382(9) Uani 1 1 d . . . . .
C7 C 0.7408(3) 0.6098(3) 0.9117(3) 0.0360(9) Uani 1 1 d . . . . .
C8 C 0.7334(3) 0.7600(3) 0.9164(3) 0.0358(9) Uani 1 1 d . . . . .
C9 C 0.6914(4) 0.7040(3) 1.0061(3) 0.0376(9) Uani 1 1 d . . . . .
C10 C 0.5265(5) 0.9418(4) 0.8978(4) 0.0807(18) Uani 1 1 d . . . . .
H10A H 0.4824 1.0085 0.8905 0.121 Uiso 1 1 calc R U . . .
H10B H 0.5075 0.9180 0.8512 0.121 Uiso 1 1 calc R U . . .
H10C H 0.5087 0.8974 0.9617 0.121 Uiso 1 1 calc R U . . .
C11 C 0.6551(5) 0.9440(4) 0.8821(3) 0.0542(12) Uani 1 1 d . . . . .
C12 C 0.7468(4) 0.8659(3) 0.8859(3) 0.0421(10) Uani 1 1 d . . . . .
C13 C 0.8553(4) 0.8970(4) 0.8681(3) 0.0507(12) Uani 1 1 d . . . . .
H13A H 0.9258 0.8524 0.8672 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8478(5) 0.9964(4) 0.8527(3) 0.0629(15) Uani 1 1 d . . . . .
C15 C 0.9407(6) 1.0538(5) 0.8347(4) 0.092(2) Uani 1 1 d . . . . .
H15A H 0.9069 1.1232 0.8266 0.138 Uiso 1 1 calc R U . . .
H15B H 0.9866 1.0261 0.8885 0.138 Uiso 1 1 calc R U . . .
H15C H 0.9889 1.0493 0.7772 0.138 Uiso 1 1 calc R U . . .
C16 C 0.7984(5) 0.8186(5) 1.1070(3) 0.0742(17) Uani 1 1 d . . . . .
H16A H 0.8076 0.8485 1.1526 0.111 Uiso 1 1 calc R U . . .
H16B H 0.8645 0.7662 1.1042 0.111 Uiso 1 1 calc R U . . .
H16C H 0.7919 0.8693 1.0444 0.111 Uiso 1 1 calc R U . . .
C17 C 0.6922(4) 0.7752(3) 1.1379(3) 0.0440(10) Uani 1 1 d . . . . .
C18 C 0.6444(4) 0.7257(3) 1.0966(3) 0.0392(9) Uani 1 1 d . . . . .
C19 C 0.5447(4) 0.6895(3) 1.1536(3) 0.0478(11) Uani 1 1 d . . . . .
H19A H 0.5031 0.6539 1.1352 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5166(4) 0.7116(4) 1.2365(3) 0.0501(11) Uani 1 1 d . . . . .
C21 C 0.4202(5) 0.6852(5) 1.3147(4) 0.0740(16) Uani 1 1 d . . . . .
H21A H 0.4231 0.7118 1.3644 0.111 Uiso 1 1 calc R U . . .
H21B H 0.3472 0.7137 1.2879 0.111 Uiso 1 1 calc R U . . .
H21C H 0.4288 0.6132 1.3418 0.111 Uiso 1 1 calc R U . . .
C22 C 0.5664(4) 0.8337(4) 0.6811(3) 0.0520(12) Uani 1 1 d . . . . .
H22A H 0.5546 0.7678 0.7034 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4720(4) 0.9117(5) 0.6576(4) 0.0698(16) Uani 1 1 d . . . . .
H23A H 0.3983 0.8993 0.6617 0.084 Uiso 1 1 calc R U . . .
C24 C 0.4910(5) 1.0082(5) 0.6279(4) 0.0775(17) Uani 1 1 d . . . . .
H24A H 0.4291 1.0626 0.6130 0.093 Uiso 1 1 calc R U . . .
C25 C 0.6013(5) 1.0253(4) 0.6198(4) 0.0607(13) Uani 1 1 d . . . . .
H25A H 0.6137 1.0910 0.5990 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6943(4) 0.9439(3) 0.6431(3) 0.0408(10) Uani 1 1 d . . . . .
C27 C 0.8148(4) 0.9474(3) 0.6388(3) 0.0390(9) Uani 1 1 d . . . . .
C28 C 0.8613(5) 1.0340(3) 0.6078(3) 0.0519(12) Uani 1 1 d . . . . .
C29 C 0.9755(5) 1.0327(4) 0.6050(4) 0.0620(14) Uani 1 1 d . . . . .
H29A H 1.0044 1.0918 0.5833 0.074 Uiso 1 1 calc R U . . .
C30 C 1.0461(4) 0.9396(4) 0.6359(4) 0.0577(13) Uani 1 1 d . . . . .
C31 C 1.0082(4) 0.8502(4) 0.6685(3) 0.0454(10) Uani 1 1 d . . . . .
H31A H 1.0601 0.7891 0.6889 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8901(3) 0.8521(3) 0.6705(3) 0.0358(9) Uani 1 1 d . . . . .
C33 C 1.0130(4) 0.5767(3) 0.8015(3) 0.0495(11) Uani 1 1 d . . . . .
H33A H 0.9815 0.5964 0.8548 0.059 Uiso 1 1 calc R U . . .
C34 C 1.1071(4) 0.4991(4) 0.8116(4) 0.0659(15) Uani 1 1 d . . . . .
H34A H 1.1390 0.4666 0.8703 0.079 Uiso 1 1 calc R U . . .
C35 C 1.1530(5) 0.4708(5) 0.7315(4) 0.0836(19) Uani 1 1 d . . . . .
H35A H 1.2162 0.4177 0.7358 0.100 Uiso 1 1 calc R U . . .
C36 C 1.1046(5) 0.5215(4) 0.6458(4) 0.0703(16) Uani 1 1 d . . . . .
H36A H 1.1353 0.5026 0.5918 0.084 Uiso 1 1 calc R U . . .
C37 C 1.0111(4) 0.6001(3) 0.6388(3) 0.0414(10) Uani 1 1 d . . . . .
C38 C 0.9535(3) 0.6647(3) 0.5523(3) 0.0410(10) Uani 1 1 d . . . . .
C39 C 0.9873(4) 0.6613(4) 0.4588(3) 0.0562(13) Uani 1 1 d . . . . .
C40 C 0.9346(4) 0.7274(4) 0.3795(3) 0.0546(13) Uani 1 1 d . . . . .
H40A H 0.9585 0.7228 0.3182 0.066 Uiso 1 1 calc R U . . .
C41 C 0.8454(4) 0.8002(4) 0.3947(3) 0.0457(11) Uani 1 1 d . . . . .
C42 C 0.8054(4) 0.8098(3) 0.4842(3) 0.0408(10) Uani 1 1 d . . . . .
H42A H 0.7439 0.8614 0.4903 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8585(3) 0.7412(3) 0.5654(3) 0.0348(9) Uani 1 1 d . . . . .
C44 C 0.6618(6) 0.5980(6) 0.5104(4) 0.091(2) Uani 1 1 d . . . . .
H44A H 0.6072 0.6002 0.4692 0.136 Uiso 1 1 d R U . . .
H44B H 0.7136 0.5335 0.5261 0.136 Uiso 1 1 d R U . . .
H44C H 0.7052 0.6503 0.4776 0.136 Uiso 1 1 d R U . . .
C45 C 0.5618(7) 0.3901(7) 0.1312(6) 0.136(3) Uani 1 1 d . . . . .
H45A H 0.6002 0.3804 0.0722 0.203 Uiso 1 1 d R U . . .
H45B H 0.4818 0.4205 0.1229 0.203 Uiso 1 1 d R U . . .
H45C H 0.5672 0.3261 0.1821 0.203 Uiso 1 1 d R U . . .
C46 C 0.3186(7) 0.6850(7) 0.6057(6) 0.132(3) Uani 1 1 d . U . . .
H46A H 0.2394 0.6821 0.6304 0.199 Uiso 1 1 d R U . . .
H46B H 0.3287 0.6909 0.5387 0.199 Uiso 1 1 d R U . . .
H46C H 0.3379 0.7425 0.6125 0.199 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C43 1.992(4) . ?
Ir1 C32 1.994(4) . ?
Ir1 N4 2.045(3) . ?
Ir1 N3 2.041(3) . ?
Ir1 O1 2.165(3) . ?
Ir1 N1 2.188(3) . ?
Br1 C4 1.905(5) . ?
S1 C11 1.722(5) . ?
S1 C14 1.754(6) . ?
S2 C20 1.719(5) . ?
S2 C17 1.730(4) . ?
F1 C30 1.369(5) . ?
F2 C28 1.357(6) . ?
F3 C41 1.368(5) . ?
F4 C39 1.353(5) . ?
O1 C1 1.321(5) . ?
O2 C44 1.356(6) . ?
O2 H2E 0.8500 . ?
O3 C45 1.377(9) . ?
O3 H3D 0.8500 . ?
O4 C46 1.389(9) . ?
O4 H4C 0.8500 . ?
N1 C7 1.339(5) . ?
N1 C8 1.390(5) . ?
N2 C9 1.374(5) . ?
N2 C7 1.350(4) . ?
N2 H2A 0.8600 . ?
N3 C22 1.337(5) . ?
N3 C26 1.362(5) . ?
N4 C33 1.349(5) . ?
N4 C37 1.353(5) . ?
C1 C6 1.420(5) . ?
C1 C2 1.393(6) . ?
C2 C3 1.380(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.377(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(6) . ?
C5 C6 1.395(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.464(5) . ?
C8 C9 1.373(5) . ?
C8 C12 1.478(6) . ?
C9 C18 1.480(5) . ?
C10 C11 1.523(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.363(6) . ?
C12 C13 1.430(6) . ?
C13 C14 1.357(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.482(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.486(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.366(6) . ?
C18 C19 1.433(6) . ?
C19 C20 1.354(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.505(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.381(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.372(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.379(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.397(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.446(6) . ?
C27 C28 1.392(6) . ?
C27 C32 1.419(6) . ?
C28 C29 1.357(7) . ?
C29 C30 1.370(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.371(6) . ?
C31 C32 1.403(6) . ?
C31 H31A 0.9300 . ?
C33 C34 1.368(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.382(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.373(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.376(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.462(6) . ?
C38 C39 1.397(6) . ?
C38 C43 1.423(6) . ?
C39 C40 1.365(7) . ?
C40 C41 1.357(7) . ?
C40 H40A 0.9300 . ?
C41 C42 1.383(5) . ?
C42 C43 1.396(6) . ?
C42 H42A 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
_geom_angle_publ_flag
C43 Ir1 C32 86.85(15) . . ?
C43 Ir1 N4 80.32(15) . . ?
C32 Ir1 N4 97.11(15) . . ?
C43 Ir1 N3 94.40(14) . . ?
C32 Ir1 N3 79.95(15) . . ?
N4 Ir1 N3 174.13(12) . . ?
C43 Ir1 O1 88.02(13) . . ?
C32 Ir1 O1 172.97(13) . . ?
N4 Ir1 O1 86.76(13) . . ?
N3 Ir1 O1 95.67(13) . . ?
C43 Ir1 N1 170.41(13) . . ?
C32 Ir1 N1 102.30(13) . . ?
N4 Ir1 N1 95.56(12) . . ?
N3 Ir1 N1 90.05(12) . . ?
O1 Ir1 N1 83.09(11) . . ?
C11 S1 C14 93.0(2) . . ?
C20 S2 C17 93.6(2) . . ?
C1 O1 Ir1 119.3(2) . . ?
C44 O2 H2E 110.8 . . ?
C45 O3 H3D 107.6 . . ?
C46 O4 H4C 107.5 . . ?
C7 N1 C8 106.3(3) . . ?
C7 N1 Ir1 120.1(2) . . ?
C8 N1 Ir1 132.9(3) . . ?
C9 N2 C7 108.8(3) . . ?
C9 N2 H2A 125.6 . . ?
C7 N2 H2A 125.6 . . ?
C22 N3 C26 120.0(4) . . ?
C22 N3 Ir1 123.6(3) . . ?
C26 N3 Ir1 116.4(3) . . ?
C33 N4 C37 119.0(3) . . ?
C33 N4 Ir1 124.4(3) . . ?
C37 N4 Ir1 116.5(3) . . ?
O1 C1 C6 121.7(3) . . ?
O1 C1 C2 121.0(4) . . ?
C6 C1 C2 117.3(4) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 H2B 118.8 . . ?
C1 C2 H2B 118.8 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 Br1 119.4(4) . . ?
C3 C4 Br1 119.8(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 C7 120.2(4) . . ?
C5 C6 C7 119.7(3) . . ?
N1 C7 N2 110.0(3) . . ?
N1 C7 C6 128.0(3) . . ?
N2 C7 C6 122.0(3) . . ?
C9 C8 N1 109.1(3) . . ?
C9 C8 C12 126.4(3) . . ?
N1 C8 C12 124.5(3) . . ?
C8 C9 N2 105.9(3) . . ?
C8 C9 C18 134.1(4) . . ?
N2 C9 C18 120.0(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C10 128.4(5) . . ?
C12 C11 S1 110.9(4) . . ?
C10 C11 S1 120.7(4) . . ?
C11 C12 C13 112.4(4) . . ?
C11 C12 C8 122.7(4) . . ?
C13 C12 C8 124.5(4) . . ?
C14 C13 C12 114.9(5) . . ?
C14 C13 H13A 122.5 . . ?
C12 C13 H13A 122.5 . . ?
C13 C14 C15 129.8(6) . . ?
C13 C14 S1 108.7(4) . . ?
C15 C14 S1 121.5(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C16 130.6(4) . . ?
C18 C17 S2 109.6(3) . . ?
C16 C17 S2 119.7(3) . . ?
C17 C18 C19 112.9(4) . . ?
C17 C18 C9 125.5(4) . . ?
C19 C18 C9 121.6(4) . . ?
C20 C19 C18 114.0(4) . . ?
C20 C19 H19A 123.0 . . ?
C18 C19 H19A 123.0 . . ?
C19 C20 C21 129.5(5) . . ?
C19 C20 S2 109.8(3) . . ?
C21 C20 S2 120.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 123.2(5) . . ?
N3 C22 H22A 118.4 . . ?
C23 C22 H22A 118.4 . . ?
C24 C23 C22 117.4(5) . . ?
C24 C23 H23A 121.3 . . ?
C22 C23 H23A 121.3 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
N3 C26 C25 119.0(4) . . ?
N3 C26 C27 113.5(3) . . ?
C25 C26 C27 127.5(4) . . ?
C28 C27 C32 118.6(4) . . ?
C28 C27 C26 126.2(4) . . ?
C32 C27 C26 115.1(4) . . ?
C29 C28 F2 116.0(4) . . ?
C29 C28 C27 123.6(5) . . ?
F2 C28 C27 120.3(5) . . ?
C30 C29 C28 116.4(4) . . ?
C30 C29 H29A 121.8 . . ?
C28 C29 H29A 121.8 . . ?
C29 C30 F1 117.7(4) . . ?
C29 C30 C31 124.2(5) . . ?
F1 C30 C31 118.1(5) . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C27 118.0(4) . . ?
C31 C32 Ir1 127.0(3) . . ?
C27 C32 Ir1 114.8(3) . . ?
C34 C33 N4 123.2(4) . . ?
C34 C33 H33A 118.4 . . ?
N4 C33 H33A 118.4 . . ?
C33 C34 C35 117.7(5) . . ?
C33 C34 H34A 121.2 . . ?
C35 C34 H34A 121.2 . . ?
C36 C35 C34 119.5(5) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C35 C36 C37 120.7(5) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
N4 C37 C36 119.9(4) . . ?
N4 C37 C38 112.8(3) . . ?
C36 C37 C38 127.4(4) . . ?
C39 C38 C43 118.0(4) . . ?
C39 C38 C37 126.1(4) . . ?
C43 C38 C37 115.7(3) . . ?
C40 C39 C38 123.7(4) . . ?
C40 C39 F4 116.6(4) . . ?
C38 C39 F4 119.7(5) . . ?
C39 C40 C41 116.5(4) . . ?
C39 C40 H40A 121.7 . . ?
C41 C40 H40A 121.7 . . ?
F3 C41 C42 117.6(4) . . ?
F3 C41 C40 118.2(4) . . ?
C42 C41 C40 124.2(4) . . ?
C41 C42 C43 119.2(4) . . ?
C41 C42 H42A 120.4 . . ?
C43 C42 H42A 120.4 . . ?
C42 C43 C38 118.4(3) . . ?
C42 C43 Ir1 127.8(3) . . ?
C38 C43 Ir1 113.9(3) . . ?
O2 C44 H44A 107.9 . . ?
O2 C44 H44B 112.0 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 108.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C45 H45A 101.8 . . ?
O3 C45 H45B 116.7 . . ?
H45A C45 H45B 109.5 . . ?
O3 C45 H45C 109.6 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 H46A 107.4 . . ?
O4 C46 H46B 111.3 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.7 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         1.507
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.091

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1469897'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 Br F2 N3 O Pt S2, C H4 O'
_chemical_formula_sum            'C33 H28 Br F2 N3 O2 Pt S2'
_chemical_formula_weight         875.70

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7488(14)
_cell_length_b                   15.1208(11)
_cell_length_c                   12.4253(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.7110(10)
_cell_angle_gamma                90
_cell_volume                     3373.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4974
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.46

_exptl_crystal_description       lamellar
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.512
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruke Smart Aepex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19822
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.761
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6614
_reflns_number_gt                4788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6614
_refine_ls_number_parameters     397
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.35625(2) 0.43994(2) 0.27679(2) 0.03943(12) Uani 1 1 d . . . . .
Br1 Br 0.60643(5) 0.37469(6) -0.05686(8) 0.0600(2) Uani 1 1 d . . . . .
S1 S 0.06774(15) 0.5291(2) 0.1394(3) 0.0836(8) Uani 1 1 d . . . . .
S2 S 0.0878(2) 0.4368(2) -0.3665(3) 0.0960(10) Uani 1 1 d . U . . .
F1 F 0.1919(3) 0.7373(3) 0.1799(6) 0.0921(19) Uani 1 1 d . . . . .
F2 F 0.2940(4) 0.6625(4) 0.5589(5) 0.0850(18) Uani 1 1 d . . . . .
O1 O 0.4213(3) 0.3291(3) 0.2624(4) 0.0423(12) Uani 1 1 d . . . . .
O2 O 0.3370(4) 0.1818(4) 0.2516(6) 0.0774(19) Uani 1 1 d . . . . .
H2D H 0.3540 0.2333 0.2711 0.116 Uiso 1 1 d R U . . .
N1 N 0.3095(4) 0.4224(4) 0.1093(5) 0.0431(15) Uani 1 1 d . . . . .
N2 N 0.3051(3) 0.3918(4) -0.0640(5) 0.0468(15) Uani 1 1 d . . . . .
H2A H 0.3195 0.3776 -0.1215 0.056 Uiso 1 1 calc R U . . .
N3 N 0.3992(4) 0.4493(4) 0.4406(6) 0.0486(17) Uani 1 1 d . . . . .
C1 C 0.4592(5) 0.3369(4) 0.1871(7) 0.0459(19) Uani 1 1 d . . . . .
C2 C 0.5326(4) 0.3095(5) 0.2151(7) 0.050(2) Uani 1 1 d . . . . .
H2B H 0.5531 0.2832 0.2848 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5763(4) 0.3192(5) 0.1455(7) 0.0454(18) Uani 1 1 d . . . . .
H3A H 0.6257 0.3010 0.1678 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5459(5) 0.3564(5) 0.0413(7) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.4726(4) 0.3834(5) 0.0076(7) 0.0460(18) Uani 1 1 d . . . . .
H5A H 0.4522 0.4076 -0.0634 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4292(4) 0.3740(5) 0.0824(6) 0.0384(16) Uani 1 1 d . . . . .
C7 C 0.3503(4) 0.3967(4) 0.0443(6) 0.0354(15) Uani 1 1 d . . . . .
C8 C 0.2354(5) 0.4315(5) 0.0435(6) 0.0434(18) Uani 1 1 d . . . . .
C9 C 0.2323(4) 0.4131(5) -0.0668(8) 0.050(2) Uani 1 1 d . . . . .
C10 C 0.1180(6) 0.5829(7) -0.0368(10) 0.083(3) Uani 1 1 d . . . . .
H10A H 0.0758 0.6204 -0.0418 0.125 Uiso 1 1 calc R U . . .
H10B H 0.1624 0.6181 -0.0203 0.125 Uiso 1 1 calc R U . . .
H10C H 0.1114 0.5528 -0.1070 0.125 Uiso 1 1 calc R U . . .
C11 C 0.1244(4) 0.5185(6) 0.0519(7) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.1745(4) 0.4536(5) 0.0884(7) 0.0465(19) Uani 1 1 d . . . . .
C13 C 0.1669(5) 0.4115(6) 0.1906(8) 0.060(2) Uani 1 1 d . . . . .
H13A H 0.1972 0.3652 0.2264 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1111(6) 0.4462(7) 0.2290(9) 0.074(3) Uani 1 1 d . . . . .
C15 C 0.0849(8) 0.4188(9) 0.3211(11) 0.117(5) Uani 1 1 d . . . . .
H15A H 0.0451 0.4568 0.3263 0.175 Uiso 1 1 calc R U . . .
H15B H 0.0673 0.3590 0.3092 0.175 Uiso 1 1 calc R U . . .
H15C H 0.1249 0.4222 0.3895 0.175 Uiso 1 1 calc R U . . .
C16 C 0.2220(7) 0.5312(8) -0.2646(11) 0.107(4) Uani 1 1 d . . . . .
H16A H 0.2053 0.5585 -0.3373 0.160 Uiso 1 1 calc R U . . .
H16B H 0.2247 0.5749 -0.2075 0.160 Uiso 1 1 calc R U . . .
H16C H 0.2705 0.5059 -0.2546 0.160 Uiso 1 1 calc R U . . .
C17 C 0.1689(6) 0.4607(7) -0.2559(8) 0.068(3) Uani 1 1 d . . . . .
C18 C 0.1723(5) 0.4094(6) -0.1715(7) 0.053(2) Uani 1 1 d . . . . .
C19 C 0.1097(5) 0.3516(7) -0.1869(9) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.1047 0.3124 -0.1318 0.089 Uiso 1 1 calc R U . . .
C20 C 0.0605(8) 0.3585(9) -0.2846(11) 0.102(3) Uani 1 1 d . U . . .
C21 C -0.0129(9) 0.3068(10) -0.3287(14) 0.145(5) Uani 1 1 d . U . . .
H21A H -0.0380 0.3257 -0.4038 0.217 Uiso 1 1 calc R U . . .
H21B H -0.0023 0.2447 -0.3289 0.217 Uiso 1 1 calc R U . . .
H21C H -0.0441 0.3177 -0.2809 0.217 Uiso 1 1 calc R U . . .
C22 C 0.3058(4) 0.5491(4) 0.3037(6) 0.0383(16) Uani 1 1 d . . . . .
C23 C 0.2662(4) 0.6099(5) 0.2258(8) 0.054(2) Uani 1 1 d . . . . .
H23A H 0.2612 0.6021 0.1498 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2345(5) 0.6811(6) 0.2612(8) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.2392(6) 0.6996(6) 0.3663(9) 0.070(3) Uani 1 1 d . . . . .
H25A H 0.2140 0.7472 0.3855 0.085 Uiso 1 1 calc R U . . .
C26 C 0.2850(5) 0.6427(6) 0.4493(9) 0.066(3) Uani 1 1 d . . . . .
C27 C 0.3186(5) 0.5687(5) 0.4171(8) 0.051(2) Uani 1 1 d . . . . .
C28 C 0.3721(4) 0.5121(5) 0.4990(7) 0.0462(18) Uani 1 1 d . . . . .
C29 C 0.3987(6) 0.5195(6) 0.6129(7) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.3793 0.5620 0.6507 0.075 Uiso 1 1 calc R U . . .
C30 C 0.4532(6) 0.4652(6) 0.6707(8) 0.066(3) Uani 1 1 d . . . . .
H30A H 0.4713 0.4711 0.7483 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4823(5) 0.4018(5) 0.6178(7) 0.057(2) Uani 1 1 d . . . . .
H31A H 0.5202 0.3644 0.6575 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4535(5) 0.3954(5) 0.5045(8) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.4721 0.3513 0.4679 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2887(6) 0.1844(7) 0.1348(9) 0.083(3) Uani 1 1 d . . . . .
H33D H 0.2575 0.1329 0.1210 0.125 Uiso 1 1 d R U . . .
H33C H 0.2582 0.2365 0.1238 0.125 Uiso 1 1 d R U . . .
H33A H 0.3186 0.1851 0.0837 0.125 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N3 1.967(7) . ?
Pt1 C22 1.978(7) . ?
Pt1 N1 2.030(6) . ?
Pt1 O1 2.110(5) . ?
Br1 C4 1.909(8) . ?
S1 C14 1.718(12) . ?
S1 C11 1.732(9) . ?
S2 C20 1.733(14) . ?
S2 C17 1.769(11) . ?
F1 C24 1.385(10) . ?
F2 C26 1.358(11) . ?
O1 C1 1.333(9) . ?
O2 C33 1.474(11) . ?
O2 H2D 0.8500 . ?
N1 C7 1.320(9) . ?
N1 C8 1.401(10) . ?
N2 C7 1.371(9) . ?
N2 C9 1.393(9) . ?
N2 H2A 0.8600 . ?
N3 C32 1.366(10) . ?
N3 C28 1.378(10) . ?
C1 C6 1.380(10) . ?
C1 C2 1.382(11) . ?
C2 C3 1.359(11) . ?
C2 H2B 0.9300 . ?
C3 C4 1.375(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(10) . ?
C5 C6 1.407(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.459(9) . ?
C8 C9 1.383(11) . ?
C8 C12 1.448(11) . ?
C9 C18 1.456(11) . ?
C10 C11 1.449(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.344(11) . ?
C12 C13 1.463(12) . ?
C13 C14 1.372(14) . ?
C13 H13A 0.9300 . ?
C14 C15 1.430(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.485(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.291(13) . ?
C18 C19 1.431(13) . ?
C19 C20 1.300(15) . ?
C19 H19A 0.9300 . ?
C20 C21 1.539(18) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.386(11) . ?
C22 C27 1.392(11) . ?
C23 C24 1.361(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.314(12) . ?
C25 C26 1.425(14) . ?
C25 H25A 0.9300 . ?
C26 C27 1.397(11) . ?
C27 C28 1.479(12) . ?
C28 C29 1.364(11) . ?
C29 C30 1.346(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.362(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.358(11) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33D 0.9601 . ?
C33 H33C 0.9599 . ?
C33 H33A 0.9599 . ?

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
_geom_angle_publ_flag
N3 Pt1 C22 80.7(3) . . ?
N3 Pt1 N1 176.3(2) . . ?
C22 Pt1 N1 101.3(3) . . ?
N3 Pt1 O1 94.0(2) . . ?
C22 Pt1 O1 173.2(2) . . ?
N1 Pt1 O1 84.2(2) . . ?
C14 S1 C11 94.4(5) . . ?
C20 S2 C17 90.9(6) . . ?
C1 O1 Pt1 115.3(4) . . ?
C33 O2 H2D 109.3 . . ?
C7 N1 C8 108.8(6) . . ?
C7 N1 Pt1 120.7(5) . . ?
C8 N1 Pt1 130.5(5) . . ?
C7 N2 C9 109.6(7) . . ?
C7 N2 H2A 125.2 . . ?
C9 N2 H2A 125.2 . . ?
C32 N3 C28 115.5(7) . . ?
C32 N3 Pt1 125.0(6) . . ?
C28 N3 Pt1 119.4(5) . . ?
O1 C1 C6 122.9(7) . . ?
O1 C1 C2 119.3(7) . . ?
C6 C1 C2 117.8(8) . . ?
C3 C2 C1 123.0(8) . . ?
C3 C2 H2B 118.5 . . ?
C1 C2 H2B 118.5 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 120.9(8) . . ?
C5 C4 Br1 119.1(6) . . ?
C3 C4 Br1 120.0(6) . . ?
C4 C5 C6 119.0(7) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C1 C6 C5 120.5(7) . . ?
C1 C6 C7 120.1(7) . . ?
C5 C6 C7 119.2(7) . . ?
N1 C7 N2 108.3(6) . . ?
N1 C7 C6 125.6(7) . . ?
N2 C7 C6 126.0(7) . . ?
C9 C8 N1 108.1(7) . . ?
C9 C8 C12 128.0(8) . . ?
N1 C8 C12 123.9(7) . . ?
C8 C9 N2 105.1(7) . . ?
C8 C9 C18 134.0(8) . . ?
N2 C9 C18 120.9(8) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C10 130.1(8) . . ?
C12 C11 S1 110.5(7) . . ?
C10 C11 S1 118.9(7) . . ?
C11 C12 C13 112.2(8) . . ?
C11 C12 C8 126.2(8) . . ?
C13 C12 C8 121.3(7) . . ?
C14 C13 C12 114.1(9) . . ?
C14 C13 H13A 122.9 . . ?
C12 C13 H13A 122.9 . . ?
C13 C14 C15 129.6(11) . . ?
C13 C14 S1 108.7(8) . . ?
C15 C14 S1 121.5(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C16 127.8(10) . . ?
C18 C17 S2 109.8(9) . . ?
C16 C17 S2 122.3(8) . . ?
C17 C18 C19 114.3(9) . . ?
C17 C18 C9 123.2(9) . . ?
C19 C18 C9 122.4(8) . . ?
C20 C19 C18 114.2(11) . . ?
C20 C19 H19A 122.9 . . ?
C18 C19 H19A 122.9 . . ?
C19 C20 C21 127.8(13) . . ?
C19 C20 S2 110.6(10) . . ?
C21 C20 S2 121.5(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 117.9(7) . . ?
C23 C22 Pt1 128.4(6) . . ?
C27 C22 Pt1 113.4(6) . . ?
C24 C23 C22 119.7(9) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C25 C24 C23 125.4(9) . . ?
C25 C24 F1 117.0(8) . . ?
C23 C24 F1 117.7(9) . . ?
C24 C25 C26 116.4(8) . . ?
C24 C25 H25A 121.8 . . ?
C26 C25 H25A 121.8 . . ?
F2 C26 C27 121.9(9) . . ?
F2 C26 C25 117.9(8) . . ?
C27 C26 C25 120.2(9) . . ?
C26 C27 C22 120.0(9) . . ?
C26 C27 C28 122.6(8) . . ?
C22 C27 C28 117.2(7) . . ?
C29 C28 N3 121.5(8) . . ?
C29 C28 C27 129.8(8) . . ?
N3 C28 C27 108.5(7) . . ?
C30 C29 C28 119.9(9) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 121.4(9) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C30 C31 C32 117.0(9) . . ?
C30 C31 H31A 121.5 . . ?
C32 C31 H31A 121.5 . . ?
N3 C32 C31 124.6(8) . . ?
N3 C32 H32A 117.7 . . ?
C31 C32 H32A 117.7 . . ?
O2 C33 H33D 108.9 . . ?
O2 C33 H33C 109.5 . . ?
H33D C33 H33C 109.5 . . ?
O2 C33 H33A 110.0 . . ?
H33D C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?

_refine_diff_density_max         1.535
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.169

_shelxl_version_number           2014/6

