data_ga_260330b_a
_audit_creation_date               2026-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C280 H250 Ir10 N20 O20 S10, 4(C F3 O3 S), I2.31'
_chemical_formula_sum              'C284 H250 F12 I2.32 Ir10 N20 O32 S14'
_chemical_formula_weight           7347.64
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0148 0.0070 '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'
 'F' 'F' 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ir' 'Ir' -5.4392 5.4712
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     16.0635(8)
_cell_length_b                     56.281(3)
_cell_length_c                     44.321(3)
_cell_angle_alpha                  90
_cell_angle_beta                   92.849(2)
_cell_angle_gamma                  90
_cell_volume                       40020(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9798
_cell_measurement_temperature      173.0
_cell_measurement_theta_max        41.949
_cell_measurement_theta_min        2.943
_shelx_estimated_absorpt_T_max     0.465
_shelx_estimated_absorpt_T_min     0.265
_exptl_absorpt_coefficient_mu      6.024
_exptl_absorpt_correction_T_max    0.7495
_exptl_absorpt_correction_T_min    0.2989
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1668 before and 0.0999 after correction. The Ratio of minimum to maximum transmission is 0.3988. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic dark violet'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      violet
_exptl_crystal_density_diffrn      1.219
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               14299
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0941
_diffrn_reflns_av_unetI/netI       0.0931
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         58
_diffrn_reflns_limit_k_min         -62
_diffrn_reflns_limit_l_max         49
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              104439
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          48.279
_diffrn_reflns_theta_max           48.279
_diffrn_reflns_theta_min           2.677
_diffrn_ambient_temperature        173.0
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker APEX2 microsource'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34139
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12903
_reflns_number_total               28720
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           1.748
_refine_diff_density_min           -1.495
_refine_diff_density_rms           0.150
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.135
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1735
_refine_ls_number_reflns           28720
_refine_ls_number_restraints       1343
_refine_ls_R_factor_all            0.1723
_refine_ls_R_factor_gt             0.1143
_refine_ls_restrained_S_all        1.148
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3360
_refine_ls_wR_factor_ref           0.3828
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C25 = C29-C27 = C31-C29 = C31-C23 = C25-C23
 1.4 with sigma of 0.02
 C25-C29
 2.3 with sigma of 0.02
 C25-C31
 2.3 with sigma of 0.02
 C27-C31
 2.3 with sigma of 0.02
 C80-C79 = C83-C79 = C83-C82 = C82-C81 = C81-C80
 1.4 with sigma of 0.02
 C82-C79
 2.3 with sigma of 0.02
 C83-C80
 2.3 with sigma of 0.02
 C71-C70 = C70-C69 = C69-C68
 1.4 with sigma of 0.02
 S5-C71 = S5-C68
 1.75 with sigma of 0.02
 C62-C61
 1.4 with sigma of 0.02
 C49-C48
 1.4 with sigma of 0.02
 C9AA-C51 = C9AA-C49 = C49-C48 = C48-C47 = C51-C47
 1.4 with sigma of 0.02
 C47-C49
 2.3 with sigma of 0.02
 C48-C9AA
 2.3 with sigma of 0.02
 C107-C0BA
 1.51 with sigma of 0.02
 N7-C7 = N7-C4
 1.36 with sigma of 0.02
 C4-C1
 2.79 with sigma of 0.02
 N10-C120 = N10-C117 = N9-C119 = N9-C122
 1.36 with sigma of 0.02
 C1BA-C106
 1.51 with sigma of 0.02
 C119-C118
 1.4 with sigma of 0.02
 C118-C117
 2.4 with sigma of 0.02
 C125-C124 = C124-C123 = C126-C125
 1.4 with sigma of 0.02
 S1-C126
 1.75 with sigma of 0.02
 C121-C119
 2.3 with sigma of 0.02
 S3-C15 = S3-C12
 1.75 with sigma of 0.02
 C57-C61
 2.4 with sigma of 0.02
 C39-C38 = C40-C39 = C42-C41 = C42-C37
 1.4 with sigma of 0.02
 C41-C40
 1.4 with sigma of 0.02
 N5-C19
 2.79 with sigma of 0.02
 C9-C10
 1.4 with sigma of 0.02
 C3-C2
 1.4 with sigma of 0.02
 C8AA-C129 = C01T-C01H = C028-C01T = C164-C028 = C3AA-C129
 1.4 with sigma of 0.02
 C48-C51
 2.3 with sigma of 0.02
 C94-C91
 2.79 with sigma of 0.02
 C97-C94
 2.79 with sigma of 0.02
 S6F-O5 = S6F-O6 = S6F-O7
 1.45 with sigma of 0.02
 F6-C189 = F4-C189 = F5-C189
 1.35 with sigma of 0.02
 S0AA-C0AA
 1.87 with sigma of 0.02
 F11-C0AA = F9-C0AA = F2AA-C0AA
 1.35 with sigma of 0.02
 C103-C106
 2.3 with sigma of 0.02
 C74-C77
 2.79 with sigma of 0.02
 C47-C9AA
 2.3 with sigma of 0.02
 C19-C17
 2.4 with sigma of 0.02
 O4AA-C164
 1.26 with sigma of 0.02
 C44-C43 = C46-C45 = C46-C41
 1.4 with sigma of 0.02
 C43-C40
 1.4 with sigma of 0.02
 C36-C35 = C35-C34 = C34-C33 = C38-C37
 1.4 with sigma of 0.02
 C38-C33
 1.4 with sigma of 0.02
 C57-C60
 2.79 with sigma of 0.02
 C74-C73 = C73-C72
 1.4 with sigma of 0.02
 N2-C75 = N2-C72
 1.36 with sigma of 0.02
 C72-C74
 2.3 with sigma of 0.02
 C81-C79
 2.3 with sigma of 0.02
 C80-C82
 2.3 with sigma of 0.02
 O2-C89
 1.26 with sigma of 0.02
 C94-C89
 1.4 with sigma of 0.02
 C94-C97
 2.79 with sigma of 0.02
 C2AA-C29 = C32-C31 = C26-C25 = C24-C23
 1.51 with sigma of 0.02
 C102-C101 = C101-C100 = C99-C97 = C97-C96 = C96-C102
 1.4 with sigma of 0.02
 C101-C97
 2.79 with sigma of 0.02
 C76-C75 = C77-C76 = C78-C77
 1.4 with sigma of 0.02
 S0AA-O0AA = S0AA-O9 = S0AA-O8
 1.45 with sigma of 0.02
 C6AA-C27
 1.51 with sigma of 0.02
 C61-C63
 2.3 with sigma of 0.02
 C60-C63
 2.3 with sigma of 0.02
 C63-C62 = C61-C60
 1.4 with sigma of 0.02
 N3-C60 = N3-C63
 1.36 with sigma of 0.02
 C167-C7AA
 2.3 with sigma of 0.02
 C7AA-C167
 2.3 with sigma of 0.02
 C7AA-C5AA = C5AA-C167 = C167-C143 = C2BA-C143 = C7AA-C2BA
 1.4 with sigma of 0.02
 C143-C5AA
 2.3 with sigma of 0.02
 C2BA-C167
 2.3 with sigma of 0.02
 C169-C167 = C186-C143 = C4AA-C2BA = C7AA-C168 = C5AA-C187
 1.51 with sigma of 0.02
 C117-C116 = C118-C116 = C120-C119 = C121-C120 = C122-C121
 1.4 with sigma of 0.02
 C103-C104 = C104-C105 = C105-C106 = C107-C106 = C107-C103
 1.4 with sigma of 0.02
 C103-C105 = C107-C104
 2.3 with sigma of 0.02
 C111-C104 = C110-C105 = C112-C103
 1.51 with sigma of 0.02
 C90-C89 = C91-C90 = C93-C92
 1.4 with sigma of 0.02
 C89-C92
 2.79 with sigma of 0.02
 C93-C90
 2.79 with sigma of 0.02
 C94-C89 = C92-C91
 1.4 with sigma of 0.02
 C98-C95
 2.79 with sigma of 0.02
 O4-C98 = O3-C99
 1.26 with sigma of 0.02
 C96-C95 = C95-C94 = C94-C93 = C98-C93 = C98-C97
 1.4 with sigma of 0.02
 C66-C65 = C65-C64 = C67-C66
 1.4 with sigma of 0.02
 S4-C64 = S4-C67
 1.75 with sigma of 0.02
 C59-C58 = C58-C57
 1.4 with sigma of 0.02
 N5-C16 = N5-C17
 1.36 with sigma of 0.02
 C21-C16
 2.3 with sigma of 0.02
 C16-C18
 2.79 with sigma of 0.02
 C22-C16 = C20-C16 = C22-C21
 1.4 with sigma of 0.02
 N6-C21 = N6-C20
 1.36 with sigma of 0.02
 C20-C17
 2.79 with sigma of 0.02
 C20-C19 = C19-C18 = C18-C17
 1.4 with sigma of 0.02
 C028_$1-C01H = C028-C01H_$1
 1.4 with sigma of 0.02
 C3AA_$1-C164 = C3AA_$1-C129_$1
 1.4 with sigma of 0.02
 C3AA-C164_$1
 1.4 with sigma of 0.02
 C3AA-C129
 1.4 with sigma of 0.02
 C01H-C01H_$1
 2.79 with sigma of 0.02
 C028_$1-C028
 2.79 with sigma of 0.02
 C54-C48 = C55-C49 = C9AA-C56 = C52-C51 = C53-C47
 1.51 with sigma of 0.02
 C88-C83 = C87-C82 = C86-C81 = C85-C80 = C84-C79
 1.51 with sigma of 0.02
 O12-C33 = O15-C46
 1.26 with sigma of 0.02
 C3-N8
 2.79 with sigma of 0.02
 C14-C7BA
 1.4 with sigma of 0.02
 C7BA-C12 = C15-C14
 1.4 with sigma of 0.02
 N4-C57 = N4-C61
 1.36 with sigma of 0.02
 C59-N4
 2.79 with sigma of 0.02
 N1-C78 = N1-C74
 1.36 with sigma of 0.02
 N1-C76
 2.79 with sigma of 0.02
 C7-C5
 2.3 with sigma of 0.02
 C7-C6 = C5-C4 = C4-C3 = C2-C1
 1.4 with sigma of 0.02
 C6-C5
 1.4 with sigma of 0.02
 N8-C1 = N8-C5
 1.36 with sigma of 0.02
 S2-C11 = S2-C8
 1.75 with sigma of 0.02
 C9-C8 = C11-C10
 1.4 with sigma of 0.02
 C88-C79 \\sim C88-C82
 with sigma of 0.02
 C55-C48 \\sim C55-C9AA
 with sigma of 0.02
 C53-C48 \\sim C53-C51
 with sigma of 0.02
 C0BA-C106 \\sim C0BA-C103
 with sigma of 0.02
 C2AA-C27 \\sim C2AA-C31
 with sigma of 0.02
 C41-C38 \\sim C39-C42 \\sim C40-C37
 with sigma of 0.02
 O11-C38 \\sim O11-C40
 with sigma of 0.02
 C45-C41 \\sim C44-C40
 with sigma of 0.02
 C38-C34 \\sim C37-C35
 with sigma of 0.02
 C32-C29 \\sim C32-C23
 with sigma of 0.02
 C69-C71 \\sim C68-C70
 with sigma of 0.02
 O2-C90 \\sim O2-C94
 with sigma of 0.02
 F5-F6 \\sim F6-F4 \\sim F4-F5
 with sigma of 0.02
 O1-C94 \\sim O1-C96
 with sigma of 0.02
 F11-F9 \\sim F9-F2AA \\sim F2AA-F11
 with sigma of 0.02
 C84-C80 \\sim C84-C83
 with sigma of 0.02
 Ir4-C27 \\sim Ir4-C25 \\sim Ir4-C31 \\sim Ir4-C29 \\sim Ir4-C23
 with sigma of 0.02
 O12-C38 \\sim O12-C34
 with sigma of 0.02
 C44-C46 \\sim C43-C41
 with sigma of 0.02
 C45-C40 \\sim C43-C46 \\sim C44-C41
 with sigma of 0.02
 C37-C34 \\sim C33-C36 \\sim C38-C35
 with sigma of 0.02
 O14-C41 \\sim O14-C37
 with sigma of 0.02
 C85-C81 \\sim C85-C79
 with sigma of 0.02
 C24-C25 \\sim C24-C31
 with sigma of 0.02
 C100-C97 \\sim C101-C96
 with sigma of 0.02
 O3-C97 \\sim O3-C100
 with sigma of 0.02
 C56-C49 \\sim C56-C51
 with sigma of 0.02
 C110-C106 \\sim C110-C104
 with sigma of 0.02
 O8-O9 \\sim O9-O0AA \\sim O0AA-O8
 with sigma of 0.02
 C6AA-C25 \\sim C6AA-C29
 with sigma of 0.02
 C112-C107 \\sim C112-C104
 with sigma of 0.02
 C52-C9AA \\sim C52-C47
 with sigma of 0.02
 C4AA-C143 \\sim C4AA-C7AA
 with sigma of 0.02
 C187-C167 \\sim C187-C7AA
 with sigma of 0.02
 C169-C143 \\sim C169-C5AA
 with sigma of 0.02
 C186-C167 \\sim C186-C2BA
 with sigma of 0.02
 Ir3-C5AA \\sim Ir3-C7AA \\sim Ir3-C2BA \\sim Ir3-C143 \\sim Ir3-C167
 with sigma of 0.02
 C168-C5AA \\sim C168-C2BA
 with sigma of 0.02
 C1BA-C105 \\sim C1BA-C107
 with sigma of 0.02
 C111-C105 \\sim C111-C103
 with sigma of 0.02
 O4-C93 \\sim O4-C97
 with sigma of 0.02
 C89-C91 \\sim C94-C92
 with sigma of 0.02
 C93-C91 \\sim C94-C90
 with sigma of 0.02
 C87-C83 \\sim C87-C81
 with sigma of 0.02
 C64-C66 \\sim C65-C67
 with sigma of 0.02
 C16-C17 \\sim C20-C18
 with sigma of 0.02
 C54-C49 \\sim C54-C47
 with sigma of 0.02
 C86-C82 \\sim C86-C80
 with sigma of 0.02
 O17-C01H \\sim O17-C028
 with sigma of 0.02
 Ir3-O17 \\sim Ir3-O4AA
 with sigma of 0.02
 O15-C45 \\sim O15-C41
 with sigma of 0.02
 C15-C7BA \\sim C14-C12
 with sigma of 0.02
 C2-C4 \\sim C1-C5
 with sigma of 0.02
3. Restrained planarity
 C187, C5AA, C167, C7AA
 with sigma of 0.1
 C0BA, C107, C103, C112, C104, C111, C105, C110, C106
 with sigma of 0.1
 C64, C65, C66, C67, S4
 with sigma of 0.1
 C52, C51, C9AA, C56, C49, C55, C48, C47, C53, C54
 with sigma of 0.1
4. Rigid bond restraints
 C47, C48, C49, C9AA, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1BA, C106, C107, C0BA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C120, C121, C122
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C31, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C56, C9AA, C49, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S0AA, O0AA, O8, O9, C0AA, F2AA, F11, F9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6AA, C27, C29, C2AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C25, C27, C6AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C112, C103, C104, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52, C51, C9AA, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C186, C143, C2BA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C168, C7AA, C2BA, C4AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C187, C5AA, C167, C169
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C119, C118, C116
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1BA, C106, C105, C110
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C111, C104, C105, C110
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, C81, C82, C87
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4AA, C164, C028, C01T, O17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C4 \\sim C3 \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C37 \\sim C42 \\sim C41 \\sim C40: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C164 \\sim C028 \\sim C01T \\sim C01H \\sim C8AA \\sim C129 \\sim C3AA: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C19 \\sim C18 \\sim C17: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C36 \\sim C35 \\sim C34 \\sim C33: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C97 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C96: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C78 \\sim C77 \\sim C76 \\sim C75: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N3 \\sim C63 \\sim C62 \\sim C61: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C61 \\sim C60 \\sim C59 \\sim C58: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C21 \\sim C22 \\sim C16 \\sim C20: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C12 \\sim C7BA \\sim C14 \\sim C15: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C5 \\sim C6 \\sim C7 \\sim N7: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C8 \\sim C10 \\sim C11 \\sim C9: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C19) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C9AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C164) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C103) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C107) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C106) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.03 and sigma for terminal
atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C117) \\sim Ueq, Uanis(C120) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(C125) \\sim Ueq, Uanis(C124) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(C102) \\sim Ueq, Uanis(C99) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C189) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C104) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9) \\sim Ueq, Uanis(S0AA) \\sim Ueq, Uanis(O0AA) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(F2AA) \\sim Ueq,
Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6AA) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C1BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C169) \\sim Ueq, Uanis(C186) \\sim Ueq, Uanis(C4AA) \\sim Ueq,
Uanis(C168) \\sim Ueq, Uanis(C187) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2BA) \\sim Ueq, Uanis(C143) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C167) \\sim Ueq, Uanis(C5AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C116) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C105) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.02
Uanis(C98) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C87) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(I1) \\sim Ueq, Uanis(I2) \\sim Ueq, Uanis(I3) \\sim Ueq, Uanis(I4) \\sim
Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C54) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C84)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6.a Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C86(H86A,H86B,H86C), C111(H11D,H11E,
 H11F), C168(H16A,H16B,H16C)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C3AA(H3AA), C6(H6), C7(H7), C8AA(H8AA), C9(H9),
 C10(H10), C7BA(H7BA), C14(H14), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C34(H34), C35(H35), C36(H36), C43(H43), C44(H44), C45(H45), C57(H57),
  C58(H58), C59(H59), C62(H62), C63(H63), C65(H65), C66(H66), C69(H69),
 C70(H70), C72(H72), C73(H73), C76(H76), C77(H77), C78(H78), C90(H90), C91(H91),
  C92(H92), C100(H100), C101(H101), C102(H102), C116(H116), C117(H117),
 C118(H118), C121(H121), C122(H122), C124(H124), C125(H125), C129(H129)
6.c Idealised Me refined as rotating group:
 C4AA(H4AA,H4AB,H4AC), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C32(H32A,H32B,
 H32C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C84(H84A,
 H84B,H84C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C110(H11A,H11B,H11C), C112(H11G,H11H,H11I), C169(H16D,H16E,H16F), C186(H18A,
 H18B,H18C), C187(H18D,H18E,H18F), C2AA(H2AA,H2AB,H2AC), C0BA(H0BA,H0BB,H0BC),
 C1BA(H1BA,H1BB,H1BC), C6AA(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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
 C1 C 0.2062(9) 0.4915(3) 0.2095(3) 0.118(5) Uani 1 1 d D U . . .
 H1 H 0.1726 0.4838 0.2235 0.142 Uiso 1 1 calc R . . . .
 C2BA C 0.2254(12) 0.4255(4) 0.1537(3) 0.200(8) Uani 1 1 d D U . . .
 C01H C 0.5250(7) 0.4465(3) 0.2205(2) 0.138(6) Uani 1 1 d D U . . .
 C01T C 0.4395(10) 0.4466(4) 0.2259(4) 0.141(6) Uani 1 1 d D U . . .
 C2 C 0.2028(12) 0.5162(4) 0.2067(4) 0.156(7) Uani 1 1 d D U . . .
 H2 H 0.1708 0.5252 0.2200 0.188 Uiso 1 1 calc R . . . .
 C3 C 0.2459(11) 0.5275(3) 0.1845(4) 0.139(6) Uani 1 1 d D U . . .
 H3 H 0.2403 0.5442 0.1812 0.167 Uiso 1 1 calc R . . . .
 C3AA C 0.6933(12) 0.4478(4) 0.2064(4) 0.159(8) Uani 1 1 d D U . . .
 H3AA H 0.7498 0.4503 0.2018 0.191 Uiso 1 1 calc R . . . .
 C4 C 0.2982(10) 0.5136(3) 0.1672(3) 0.128(6) Uani 1 1 d D U . . .
 C4AA C 0.2435(18) 0.4337(6) 0.1223(5) 0.248(12) Uani 1 1 d D U . . .
 H4AA H 0.2794 0.4478 0.1236 0.373 Uiso 1 1 calc GR . . . .
 H4AB H 0.1911 0.4377 0.1112 0.373 Uiso 1 1 calc GR . . . .
 H4AC H 0.2719 0.4210 0.1117 0.373 Uiso 1 1 calc GR . . . .
 C5 C 0.3045(10) 0.4894(3) 0.1713(3) 0.122(5) Uani 1 1 d D U . . .
 C6 C 0.3629(10) 0.4802(3) 0.1515(4) 0.125(5) Uani 1 1 d D U . . .
 H6 H 0.3805 0.4642 0.1500 0.150 Uiso 1 1 calc R . . . .
 C7 C 0.3894(11) 0.4993(3) 0.1346(4) 0.130(6) Uani 1 1 d D U . . .
 H7 H 0.4280 0.4987 0.1190 0.156 Uiso 1 1 calc R . . . .
 C7AA C 0.2661(15) 0.4074(3) 0.1704(4) 0.243(11) Uani 1 1 d D U . . .
 C8 C 0.3696(9) 0.5419(4) 0.1364(4) 0.129(6) Uani 1 1 d D U . . .
 C8AA C 0.5495(13) 0.4440(4) 0.1914(5) 0.162(7) Uani 1 1 d D U . . .
 H8AA H 0.5074 0.4420 0.1758 0.195 Uiso 1 1 calc R . . . .
 C9 C 0.3213(11) 0.5611(3) 0.1272(3) 0.112(5) Uani 1 1 d D U . . .
 H9 H 0.2621 0.5607 0.1257 0.135 Uiso 1 1 calc R . . . .
 C10 C 0.3660(11) 0.5806(4) 0.1207(4) 0.126(6) Uani 1 1 d D U . . .
 H10 H 0.3409 0.5951 0.1141 0.151 Uiso 1 1 calc R . . . .
 C11 C 0.4501(12) 0.5777(3) 0.1244(4) 0.125(5) Uani 1 1 d D U . . .
 C12 C 0.5151(10) 0.5954(3) 0.1182(3) 0.117(5) Uani 1 1 d D U . . .
 C7BA C 0.5996(10) 0.5915(3) 0.1230(4) 0.121(5) Uani 1 1 d D U . . .
 H7BA H 0.6229 0.5775 0.1321 0.145 Uiso 1 1 calc R . . . .
 C14 C 0.6466(9) 0.6105(3) 0.1129(4) 0.119(5) Uani 1 1 d D U . . .
 H14 H 0.7057 0.6102 0.1126 0.142 Uiso 1 1 calc R . . . .
 C15 C 0.5990(9) 0.6299(4) 0.1034(4) 0.137(6) Uani 1 1 d D U . . .
 C16 C 0.6694(9) 0.6894(3) 0.0957(3) 0.119(5) Uani 1 1 d D U . . .
 C17 C 0.7762(10) 0.7046(3) 0.1293(3) 0.124(6) Uani 1 1 d D U . . .
 H17 H 0.8140 0.7170 0.1349 0.149 Uiso 1 1 calc R . . . .
 C18 C 0.7807(11) 0.6831(3) 0.1446(4) 0.140(6) Uani 1 1 d D U . . .
 H18 H 0.8167 0.6815 0.1622 0.168 Uiso 1 1 calc R . . . .
 C19 C 0.7331(12) 0.6640(3) 0.1345(4) 0.145(7) Uani 1 1 d D U . . .
 H19 H 0.7381 0.6490 0.1443 0.174 Uiso 1 1 calc R . . . .
 C20 C 0.6771(9) 0.6671(3) 0.1093(3) 0.121(5) Uani 1 1 d D U . . .
 C21 C 0.5823(10) 0.6638(3) 0.0705(3) 0.124(6) Uani 1 1 d D U . . .
 H21 H 0.5428 0.6570 0.0564 0.148 Uiso 1 1 calc R . . . .
 C22 C 0.6111(10) 0.6871(4) 0.0706(3) 0.122(5) Uani 1 1 d D U . . .
 H22 H 0.5949 0.6992 0.0566 0.147 Uiso 1 1 calc R . . . .
 C23 C 0.6946(12) 0.7525(3) 0.0393(3) 0.163(7) Uani 1 1 d D U . . .
 C24 C 0.6149(12) 0.7503(4) 0.0202(4) 0.168(7) Uani 1 1 d D U . . .
 H24A H 0.6218 0.7383 0.0045 0.252 Uiso 1 1 calc GR . . . .
 H24B H 0.6013 0.7657 0.0108 0.252 Uiso 1 1 calc GR . . . .
 H24C H 0.5696 0.7455 0.0329 0.252 Uiso 1 1 calc GR . . . .
 C25 C 0.7540(10) 0.7346(3) 0.0421(3) 0.157(6) Uani 1 1 d D U . . .
 C26 C 0.7531(17) 0.7111(3) 0.0264(5) 0.182(8) Uani 1 1 d D U . . .
 H26A H 0.7234 0.6995 0.0384 0.273 Uiso 1 1 calc GR . . . .
 H26B H 0.8104 0.7057 0.0242 0.273 Uiso 1 1 calc GR . . . .
 H26C H 0.7248 0.7127 0.0064 0.273 Uiso 1 1 calc GR . . . .
 C27 C 0.8192(9) 0.7435(3) 0.0619(4) 0.166(6) Uani 1 1 d D U . . .
 C028 C 0.4137(5) 0.4478(4) 0.2548(3) 0.136(5) Uani 1 1 d D U . . .
 C29 C 0.7980(9) 0.7663(3) 0.0717(4) 0.178(7) Uani 1 1 d D U . . .
 C31 C 0.7203(10) 0.7723(2) 0.0567(4) 0.157(6) Uani 1 1 d D U . . .
 C32 C 0.6814(15) 0.7966(4) 0.0568(6) 0.205(9) Uani 1 1 d D U . . .
 H32A H 0.6250 0.7958 0.0473 0.307 Uiso 1 1 calc GR . . . .
 H32B H 0.7152 0.8076 0.0454 0.307 Uiso 1 1 calc GR . . . .
 H32C H 0.6787 0.8021 0.0776 0.307 Uiso 1 1 calc GR . . . .
 C33 C 0.6496(10) 0.7672(4) 0.1406(4) 0.147(7) Uani 1 1 d D U . . .
 C34 C 0.6760(9) 0.7836(3) 0.1638(4) 0.126(6) Uani 1 1 d D U . . .
 H34 H 0.7338 0.7854 0.1690 0.152 Uiso 1 1 calc R . . . .
 C35 C 0.6186(11) 0.7968(3) 0.1789(4) 0.162(7) Uani 1 1 d D U . . .
 H35 H 0.6368 0.8070 0.1949 0.194 Uiso 1 1 calc R . . . .
 C36 C 0.5319(10) 0.7949(4) 0.1703(4) 0.147(7) Uani 1 1 d D U . . .
 H36 H 0.4923 0.8046 0.1798 0.176 Uiso 1 1 calc R . . . .
 C37 C 0.5061(7) 0.7790(3) 0.1481(4) 0.144(7) Uani 1 1 d D U . . .
 C38 C 0.5628(7) 0.7649(3) 0.1328(3) 0.124(6) Uani 1 1 d D U . . .
 C39 C 0.5321(9) 0.7497(3) 0.1094(4) 0.124(6) Uani 1 1 d D . . . .
 C40 C 0.4434(7) 0.7483(3) 0.1020(3) 0.130(6) Uani 1 1 d D U . . .
 C41 C 0.3835(8) 0.7606(3) 0.1205(3) 0.139(6) Uani 1 1 d D U . . .
 C42 C 0.4180(8) 0.7754(3) 0.1442(4) 0.117(5) Uani 1 1 d D U . . .
 C43 C 0.4157(9) 0.7345(3) 0.0767(4) 0.140(7) Uani 1 1 d D U . . .
 H43 H 0.4553 0.7280 0.0638 0.168 Uiso 1 1 calc R . . . .
 C44 C 0.3304(11) 0.7303(3) 0.0706(4) 0.138(7) Uani 1 1 d D . . . .
 H44 H 0.3126 0.7198 0.0547 0.166 Uiso 1 1 calc R . . . .
 C45 C 0.2699(10) 0.7420(3) 0.0883(4) 0.158(9) Uani 1 1 d D . . . .
 H45 H 0.2122 0.7397 0.0836 0.190 Uiso 1 1 calc R . . . .
 C46 C 0.2957(9) 0.7570(4) 0.1129(4) 0.151(7) Uani 1 1 d D U . . .
 C47 C 0.1400(12) 0.8104(4) 0.1807(4) 0.202(9) Uani 1 1 d D U . . .
 C48 C 0.1331(12) 0.8077(4) 0.1487(4) 0.189(8) Uani 1 1 d D U . . .
 C49 C 0.1869(13) 0.8236(4) 0.1359(4) 0.199(8) Uani 1 1 d D U . . .
 C51 C 0.2096(11) 0.8260(3) 0.1866(4) 0.220(8) Uani 1 1 d D U . . .
 C52 C 0.2408(16) 0.8328(5) 0.2181(5) 0.244(11) Uani 1 1 d D U . . .
 H52A H 0.2056 0.8253 0.2329 0.366 Uiso 1 1 calc R . . . .
 H52B H 0.2984 0.8274 0.2216 0.366 Uiso 1 1 calc R . . . .
 H52C H 0.2385 0.8501 0.2204 0.366 Uiso 1 1 calc R . . . .
 C53 C 0.0843(18) 0.7990(5) 0.2040(6) 0.248(14) Uani 1 1 d D U . . .
 H53A H 0.0261 0.8035 0.1993 0.373 Uiso 1 1 calc GR . . . .
 H53B H 0.1016 0.8046 0.2242 0.373 Uiso 1 1 calc GR . . . .
 H53C H 0.0898 0.7817 0.2031 0.373 Uiso 1 1 calc GR . . . .
 C54 C 0.0615(19) 0.7950(6) 0.1326(6) 0.296(19) Uani 1 1 d D U . . .
 H54A H 0.0337 0.7848 0.1469 0.445 Uiso 1 1 calc R . . . .
 H54B H 0.0217 0.8066 0.1240 0.445 Uiso 1 1 calc R . . . .
 H54C H 0.0825 0.7852 0.1163 0.445 Uiso 1 1 calc R . . . .
 C55 C 0.2037(15) 0.8265(5) 0.1032(5) 0.213(10) Uani 1 1 d D U . . .
 H55A H 0.2526 0.8367 0.1012 0.320 Uiso 1 1 calc GR . . . .
 H55B H 0.1552 0.8338 0.0925 0.320 Uiso 1 1 calc GR . . . .
 H55C H 0.2143 0.8109 0.0943 0.320 Uiso 1 1 calc GR . . . .
 C56 C 0.3170(18) 0.8473(6) 0.1540(6) 0.301(15) Uani 1 1 d D U . . .
 H56A H 0.3393 0.8425 0.1347 0.452 Uiso 1 1 calc GR . . . .
 H56B H 0.3593 0.8447 0.1704 0.452 Uiso 1 1 calc GR . . . .
 H56C H 0.3018 0.8641 0.1531 0.452 Uiso 1 1 calc GR . . . .
 C57 C 0.1995(11) 0.7422(3) 0.1857(4) 0.140(7) Uani 1 1 d D . . . .
 H57 H 0.1650 0.7414 0.1677 0.168 Uiso 1 1 calc R . . . .
 C58 C 0.1989(12) 0.7232(4) 0.2076(4) 0.165(8) Uani 1 1 d D U . . .
 H58 H 0.1614 0.7102 0.2047 0.198 Uiso 1 1 calc R . . . .
 C59 C 0.2548(12) 0.7241(4) 0.2333(3) 0.140(6) Uani 1 1 d D U . . .
 H59 H 0.2588 0.7113 0.2473 0.168 Uiso 1 1 calc R . . . .
 C60 C 0.3034(11) 0.7443(3) 0.2375(3) 0.136(6) Uani 1 1 d D U . . .
 C61 C 0.3028(10) 0.7633(3) 0.2164(3) 0.133(6) Uani 1 1 d D U . . .
 C62 C 0.3613(12) 0.7811(3) 0.2271(4) 0.136(6) Uani 1 1 d D U . . .
 H62 H 0.3721 0.7959 0.2177 0.163 Uiso 1 1 calc R . . . .
 C63 C 0.3991(10) 0.7722(3) 0.2539(4) 0.131(6) Uani 1 1 d D U . . .
 H63 H 0.4415 0.7800 0.2659 0.158 Uiso 1 1 calc R . . . .
 C64 C 0.3904(8) 0.7352(3) 0.2834(4) 0.117(5) Uani 1 1 d D U . . .
 C65 C 0.3453(10) 0.7210(3) 0.3022(3) 0.139(7) Uani 1 1 d D . . . .
 H65 H 0.2861 0.7207 0.3014 0.167 Uiso 1 1 calc R . . . .
 C66 C 0.3944(12) 0.7072(3) 0.3224(4) 0.143(7) Uani 1 1 d D . . . .
 H66 H 0.3713 0.6963 0.3360 0.172 Uiso 1 1 calc R . . . .
 C67 C 0.4799(11) 0.7108(3) 0.3208(3) 0.111(5) Uani 1 1 d D . . . .
 C68 C 0.5509(10) 0.7020(3) 0.3391(3) 0.126(6) Uani 1 1 d D . . . .
 C69 C 0.6350(11) 0.7047(4) 0.3359(4) 0.142(7) Uani 1 1 d D . . . .
 H69 H 0.6584 0.7135 0.3202 0.170 Uiso 1 1 calc R . . . .
 C70 C 0.6823(10) 0.6926(4) 0.3588(4) 0.148(7) Uani 1 1 d D . . . .
 H70 H 0.7415 0.6921 0.3596 0.178 Uiso 1 1 calc R . . . .
 C71 C 0.6357(9) 0.6816(4) 0.3795(3) 0.129(6) Uani 1 1 d D . . . .
 C72 C 0.6296(10) 0.6705(3) 0.4309(3) 0.134(6) Uani 1 1 d D U . . .
 H72 H 0.5912 0.6824 0.4363 0.161 Uiso 1 1 calc R . . . .
 C73 C 0.6615(9) 0.6528(3) 0.4503(3) 0.100(4) Uani 1 1 d D . . . .
 H73 H 0.6461 0.6500 0.4705 0.120 Uiso 1 1 calc R . . . .
 C74 C 0.7207(8) 0.6398(3) 0.4345(3) 0.110(5) Uani 1 1 d D . . . .
 C75 C 0.7152(11) 0.6492(3) 0.4049(4) 0.117(5) Uani 1 1 d D U . . .
 C76 C 0.7643(10) 0.6399(3) 0.3833(3) 0.132(6) Uani 1 1 d D U . . .
 H76 H 0.7624 0.6462 0.3634 0.158 Uiso 1 1 calc R . . . .
 C77 C 0.8176(12) 0.6207(4) 0.3914(4) 0.157(7) Uani 1 1 d D U . . .
 H77 H 0.8538 0.6145 0.3771 0.189 Uiso 1 1 calc R . . . .
 C78 C 0.8175(12) 0.6106(4) 0.4211(4) 0.146(7) Uani 1 1 d D U . . .
 H78 H 0.8528 0.5976 0.4266 0.176 Uiso 1 1 calc R . . . .
 C79 C 0.8727(10) 0.6278(3) 0.5031(4) 0.150(8) Uani 1 1 d D U . . .
 C80 C 0.8885(10) 0.6027(3) 0.5086(4) 0.163(8) Uani 1 1 d D U . . .
 C81 C 0.8248(14) 0.5949(4) 0.5272(5) 0.195(9) Uani 1 1 d D U . . .
 C82 C 0.7753(11) 0.6142(3) 0.5346(4) 0.172(7) Uani 1 1 d D U . . .
 C83 C 0.8030(10) 0.6338(3) 0.5189(4) 0.167(9) Uani 1 1 d D U . . .
 C84 C 0.9249(12) 0.6434(4) 0.4836(5) 0.173(8) Uani 1 1 d D U . . .
 H84A H 0.9579 0.6335 0.4706 0.259 Uiso 1 1 calc GR . . . .
 H84B H 0.9624 0.6532 0.4966 0.259 Uiso 1 1 calc GR . . . .
 H84C H 0.8882 0.6538 0.4711 0.259 Uiso 1 1 calc GR . . . .
 C85 C 0.9570(14) 0.5889(4) 0.4967(6) 0.199(10) Uani 1 1 d D U . . .
 H85A H 0.9655 0.5937 0.4759 0.299 Uiso 1 1 calc GR . . . .
 H85B H 0.9431 0.5719 0.4973 0.299 Uiso 1 1 calc GR . . . .
 H85C H 1.0081 0.5918 0.5092 0.299 Uiso 1 1 calc GR . . . .
 C86 C 0.8234(18) 0.5713(4) 0.5431(6) 0.239(12) Uani 1 1 d D U . . .
 H86A H 0.8630 0.5605 0.5341 0.359 Uiso 1 1 calc R . . . .
 H86B H 0.8391 0.5736 0.5645 0.359 Uiso 1 1 calc R . . . .
 H86C H 0.7672 0.5646 0.5410 0.359 Uiso 1 1 calc R . . . .
 C87 C 0.7018(18) 0.6134(5) 0.5535(7) 0.264(15) Uani 1 1 d D U . . .
 H87A H 0.6656 0.6270 0.5487 0.396 Uiso 1 1 calc GR . . . .
 H87B H 0.7204 0.6139 0.5749 0.396 Uiso 1 1 calc GR . . . .
 H87C H 0.6709 0.5986 0.5494 0.396 Uiso 1 1 calc GR . . . .
 C88 C 0.7688(16) 0.6585(4) 0.5224(6) 0.214(12) Uani 1 1 d D U . . .
 H88A H 0.7118 0.6592 0.5135 0.320 Uiso 1 1 calc GR . . . .
 H88B H 0.8038 0.6698 0.5120 0.320 Uiso 1 1 calc GR . . . .
 H88C H 0.7685 0.6626 0.5439 0.320 Uiso 1 1 calc GR . . . .
 C89 C 0.7027(8) 0.5606(3) 0.4572(4) 0.123(6) Uani 1 1 d D . . . .
 C90 C 0.7228(8) 0.5375(3) 0.4472(4) 0.124(6) Uani 1 1 d D . . . .
 H90 H 0.7797 0.5331 0.4467 0.149 Uiso 1 1 calc R . . . .
 C91 C 0.6631(10) 0.5214(3) 0.4384(4) 0.143(7) Uani 1 1 d D U . . .
 H91 H 0.6780 0.5060 0.4317 0.172 Uiso 1 1 calc R . . . .
 C92 C 0.5775(9) 0.5283(2) 0.4393(3) 0.112(5) Uani 1 1 d D U . . .
 H92 H 0.5348 0.5175 0.4329 0.135 Uiso 1 1 calc R . . . .
 C93 C 0.5572(6) 0.5504(2) 0.4495(3) 0.091(4) Uani 1 1 d D U . . .
 C94 C 0.6178(6) 0.5671(2) 0.4590(3) 0.103(5) Uani 1 1 d D . . . .
 C95 C 0.5909(8) 0.5881(3) 0.4713(4) 0.117(5) Uani 1 1 d D U . . .
 C96 C 0.5037(7) 0.5933(3) 0.4714(3) 0.111(5) Uani 1 1 d D U . . .
 C97 C 0.4431(6) 0.5780(2) 0.4593(3) 0.104(4) Uani 1 1 d D U . . .
 C98 C 0.4696(8) 0.5559(2) 0.4497(3) 0.105(4) Uani 1 1 d D U . . .
 C99 C 0.3586(8) 0.5852(3) 0.4571(3) 0.115(5) Uani 1 1 d D U . . .
 C100 C 0.3339(10) 0.6087(3) 0.4705(3) 0.122(5) Uani 1 1 d D U . . .
 H100 H 0.2773 0.6135 0.4705 0.146 Uiso 1 1 calc R . . . .
 C101 C 0.3963(10) 0.6226(3) 0.4827(3) 0.139(6) Uani 1 1 d D U . . .
 H101 H 0.3823 0.6375 0.4911 0.166 Uiso 1 1 calc R . . . .
 C102 C 0.4815(10) 0.6158(3) 0.4834(4) 0.130(6) Uani 1 1 d D U . . .
 H102 H 0.5232 0.6262 0.4917 0.156 Uiso 1 1 calc R . . . .
 C103 C 0.2105(10) 0.5375(3) 0.4842(4) 0.182(7) Uani 1 1 d D U . . .
 C104 C 0.2867(11) 0.5251(3) 0.4919(4) 0.173(6) Uani 1 1 d D U . . .
 C105 C 0.2862(9) 0.5044(3) 0.4726(3) 0.128(5) Uani 1 1 d D U . . .
 C106 C 0.2148(10) 0.5058(3) 0.4523(4) 0.154(6) Uani 1 1 d D U . . .
 C107 C 0.1708(11) 0.5258(3) 0.4601(4) 0.180(8) Uani 1 1 d D U . . .
 C110 C 0.3534(11) 0.4858(3) 0.4724(4) 0.149(6) Uani 1 1 d D U . . .
 H11A H 0.4035 0.4926 0.4641 0.224 Uiso 1 1 calc GR . . . .
 H11B H 0.3340 0.4724 0.4598 0.224 Uiso 1 1 calc GR . . . .
 H11C H 0.3665 0.4803 0.4930 0.224 Uiso 1 1 calc GR . . . .
 C111 C 0.3485(16) 0.5304(4) 0.5169(5) 0.232(11) Uani 1 1 d D U . . .
 H11D H 0.3944 0.5190 0.5166 0.348 Uiso 1 1 calc R . . . .
 H11E H 0.3704 0.5465 0.5144 0.348 Uiso 1 1 calc R . . . .
 H11F H 0.3216 0.5293 0.5362 0.348 Uiso 1 1 calc R . . . .
 C112 C 0.1821(19) 0.5596(5) 0.4996(7) 0.302(16) Uani 1 1 d D U . . .
 H11G H 0.1589 0.5553 0.5189 0.453 Uiso 1 1 calc GR . . . .
 H11H H 0.1391 0.5675 0.4867 0.453 Uiso 1 1 calc GR . . . .
 H11I H 0.2295 0.5703 0.5032 0.453 Uiso 1 1 calc GR . . . .
 C116 C 0.2171(13) 0.5601(4) 0.3551(4) 0.156(7) Uani 1 1 d D U . . .
 H116 H 0.1826 0.5724 0.3467 0.187 Uiso 1 1 calc R . . . .
 C117 C 0.2224(12) 0.5565(4) 0.3867(3) 0.144(7) Uani 1 1 d D U . . .
 H117 H 0.1886 0.5655 0.3995 0.173 Uiso 1 1 calc R . . . .
 C118 C 0.2617(11) 0.5459(3) 0.3362(4) 0.142(6) Uani 1 1 d D U . . .
 H118 H 0.2569 0.5481 0.3150 0.170 Uiso 1 1 calc R . . . .
 C119 C 0.3142(11) 0.5283(3) 0.3488(3) 0.113(5) Uani 1 1 d D U . . .
 C120 C 0.3219(9) 0.5263(3) 0.3812(3) 0.110(4) Uani 1 1 d D U . . .
 C121 C 0.3721(11) 0.5057(3) 0.3865(3) 0.128(5) Uani 1 1 d D U . . .
 H121 H 0.3835 0.4985 0.4056 0.153 Uiso 1 1 calc R . . . .
 C122 C 0.4017(11) 0.4976(3) 0.3594(3) 0.112(5) Uani 1 1 d D U . . .
 H122 H 0.4403 0.4851 0.3569 0.134 Uiso 1 1 calc R . . . .
 C123 C 0.3835(11) 0.5111(3) 0.3072(3) 0.112(5) Uani 1 1 d D . . . .
 C124 C 0.3382(10) 0.5104(4) 0.2803(3) 0.135(6) Uani 1 1 d D U . . .
 H124 H 0.2790 0.5097 0.2796 0.161 Uiso 1 1 calc R . . . .
 C125 C 0.3831(11) 0.5108(4) 0.2535(4) 0.150(7) Uani 1 1 d D U . . .
 H125 H 0.3584 0.5108 0.2335 0.180 Uiso 1 1 calc R . . . .
 C126 C 0.4668(9) 0.5111(3) 0.2605(3) 0.101(4) Uani 1 1 d D . . . .
 C129 C 0.6335(11) 0.4442(4) 0.1831(5) 0.155(7) Uani 1 1 d D U . . .
 H129 H 0.6482 0.4421 0.1628 0.186 Uiso 1 1 calc R . . . .
 C143 C 0.1526(10) 0.4323(4) 0.1690(4) 0.186(8) Uani 1 1 d D U . . .
 C164 C 0.3299(10) 0.4477(5) 0.2630(4) 0.163(7) Uani 1 1 d D U . . .
 C167 C 0.1497(10) 0.4182(4) 0.1950(5) 0.258(12) Uani 1 1 d D U . . .
 C168 C 0.3507(17) 0.3968(6) 0.1631(7) 0.255(13) Uani 1 1 d D U . . .
 H16A H 0.3663 0.4024 0.1432 0.383 Uiso 1 1 calc R . . . .
 H16B H 0.3931 0.4018 0.1784 0.383 Uiso 1 1 calc R . . . .
 H16C H 0.3469 0.3794 0.1628 0.383 Uiso 1 1 calc R . . . .
 C169 C 0.090(2) 0.4213(6) 0.2206(6) 0.294(15) Uani 1 1 d D U . . .
 H16D H 0.0587 0.4361 0.2176 0.441 Uiso 1 1 calc GR . . . .
 H16E H 0.1225 0.4220 0.2400 0.441 Uiso 1 1 calc GR . . . .
 H16F H 0.0517 0.4078 0.2207 0.441 Uiso 1 1 calc GR . . . .
 C186 C 0.0877(18) 0.4497(5) 0.1565(7) 0.259(13) Uani 1 1 d D U . . .
 H18A H 0.0376 0.4410 0.1495 0.388 Uiso 1 1 calc GR . . . .
 H18B H 0.1100 0.4584 0.1396 0.388 Uiso 1 1 calc GR . . . .
 H18C H 0.0736 0.4609 0.1724 0.388 Uiso 1 1 calc GR . . . .
 C187 C 0.249(2) 0.3887(6) 0.2233(7) 0.331(17) Uani 1 1 d D U . . .
 H18D H 0.2461 0.3982 0.2417 0.496 Uiso 1 1 calc GR . . . .
 H18E H 0.3057 0.3830 0.2212 0.496 Uiso 1 1 calc GR . . . .
 H18F H 0.2108 0.3751 0.2244 0.496 Uiso 1 1 calc GR . . . .
 Ir1 Ir 0.77147(5) 0.60608(2) 0.48683(2) 0.1382(4) Uani 1 1 d . . . . .
 Ir2 Ir 0.29034(5) 0.53695(2) 0.44648(2) 0.1268(4) Uani 1 1 d . . . . .
 Ir3 Ir 0.26108(6) 0.44022(2) 0.19808(4) 0.1864(6) Uani 1 1 d D . . . .
 Ir4 Ir 0.70602(6) 0.74191(2) 0.08548(2) 0.1546(5) Uani 1 1 d D . . . .
 Ir5 Ir 0.24282(6) 0.79174(2) 0.16131(2) 0.1645(5) Uani 1 1 d . . . . .
 N1 N 0.7655(8) 0.6202(3) 0.4413(3) 0.127(5) Uani 1 1 d D . . . .
 N2 N 0.6621(9) 0.6682(3) 0.4030(3) 0.123(5) Uani 1 1 d D . . . .
 N3 N 0.3637(9) 0.7498(3) 0.2603(3) 0.121(4) Uani 1 1 d D U . . .
 N4 N 0.2509(8) 0.7617(3) 0.1912(3) 0.136(5) Uani 1 1 d D . . . .
 N5 N 0.7167(9) 0.7081(3) 0.1057(3) 0.135(5) Uani 1 1 d D . . . .
 N6 N 0.6214(9) 0.6525(3) 0.0944(3) 0.124(5) Uani 1 1 d D . . . .
 N7 N 0.3486(9) 0.5195(3) 0.1448(3) 0.117(4) Uani 1 1 d D U . . .
 N8 N 0.2591(10) 0.4778(3) 0.1917(4) 0.153(6) Uani 1 1 d D U . . .
 N9 N 0.3644(9) 0.5114(2) 0.3368(3) 0.110(4) Uani 1 1 d D . . . .
 N10 N 0.2780(9) 0.5396(3) 0.3988(3) 0.119(4) Uani 1 1 d D . . . .
 O1 O 0.6393(6) 0.6045(2) 0.4807(3) 0.122(4) Uani 1 1 d D . . . .
 O2 O 0.7641(8) 0.5749(3) 0.4650(3) 0.164(5) Uani 1 1 d D U . . .
 O3 O 0.2996(7) 0.5735(3) 0.4454(3) 0.149(5) Uani 1 1 d D . . . .
 O4 O 0.4185(6) 0.5391(2) 0.4410(2) 0.106(3) Uani 1 1 d D . . . .
 O11 O 0.5803(8) 0.7388(3) 0.0922(2) 0.135(4) Uani 1 1 d D . . . .
 O12 O 0.7069(9) 0.7537(3) 0.1295(4) 0.164(5) Uani 1 1 d D U . . .
 O14 O 0.3728(8) 0.7885(3) 0.1603(3) 0.142(4) Uani 1 1 d D U . . .
 O15 O 0.2375(9) 0.7655(3) 0.1294(4) 0.171(5) Uani 1 1 d D U . . .
 O17 O 0.3903(7) 0.4452(2) 0.2033(3) 0.143(4) Uani 1 1 d D U . . .
 S1 S 0.4889(3) 0.51170(9) 0.29908(8) 0.1226(15) Uani 1 1 d D . . . .
 S2 S 0.4733(3) 0.54966(9) 0.13631(8) 0.1224(15) Uani 1 1 d D . . . .
 S3 S 0.4925(3) 0.62287(10) 0.10419(9) 0.1310(16) Uani 1 1 d D . . . .
 S4 S 0.4971(3) 0.73099(10) 0.29169(9) 0.1240(15) Uani 1 1 d D . . . .
 S5 S 0.5311(3) 0.68380(10) 0.36961(9) 0.1243(15) Uani 1 1 d D . . . .
 C189 C 0.5092(14) 0.4286(5) 0.4350(6) 0.224(14) Uani 1 1 d D U . . .
 F4 F 0.4815(11) 0.4343(3) 0.4615(4) 0.244(7) Uani 1 1 d D U . . .
 F5 F 0.5927(10) 0.4255(3) 0.4417(5) 0.263(8) Uani 1 1 d D U . . .
 F6 F 0.4837(9) 0.4059(3) 0.4309(4) 0.227(7) Uani 1 1 d D U . . .
 O5 O 0.5157(10) 0.4687(3) 0.4190(3) 0.165(5) Uani 1 1 d D . . . .
 O6 O 0.3910(10) 0.4421(4) 0.4085(5) 0.211(7) Uani 1 1 d D U . . .
 O7 O 0.5177(12) 0.4386(4) 0.3809(4) 0.233(9) Uani 1 1 d D . . . .
 S6F S 0.4830(6) 0.44669(16) 0.40787(14) 0.179(3) Uani 1 1 d D . . . .
 I1 I 0.4654(3) 0.62008(6) 0.24929(8) 0.130(3) Uani 0.380(5) 1 d . U . . .
 I2 I 0.3763(4) 0.61891(9) 0.24744(8) 0.134(3) Uani 0.290(6) 1 d . U . . .
 I3 I 0.2679(4) 0.62076(9) 0.24774(8) 0.114(3) Uani 0.247(5) 1 d . U . . .
 I4 I 0.1833(4) 0.61893(13) 0.24600(12) 0.147(3) Uani 0.239(5) 1 d . U . . .
 C2AA C 0.8476(14) 0.7816(4) 0.0939(5) 0.188(8) Uani 1 1 d D U . . .
 H2AA H 0.8107 0.7879 0.1089 0.282 Uiso 1 1 calc GR . . . .
 H2AB H 0.8731 0.7947 0.0832 0.282 Uiso 1 1 calc GR . . . .
 H2AC H 0.8914 0.7720 0.1041 0.282 Uiso 1 1 calc GR . . . .
 C9AA C 0.2418(12) 0.8328(3) 0.1597(4) 0.222(8) Uani 1 1 d D U . . .
 C0BA C 0.0896(15) 0.5341(5) 0.4448(6) 0.288(15) Uani 1 1 d D U . . .
 H0BA H 0.0434 0.5301 0.4576 0.433 Uiso 1 1 calc GR . . . .
 H0BB H 0.0811 0.5262 0.4252 0.433 Uiso 1 1 calc GR . . . .
 H0BC H 0.0915 0.5513 0.4418 0.433 Uiso 1 1 calc GR . . . .
 C5AA C 0.2228(13) 0.4037(3) 0.1964(5) 0.269(12) Uani 1 1 d D U . . .
 C1BA C 0.1970(15) 0.4883(4) 0.4270(5) 0.209(9) Uani 1 1 d D U . . .
 H1BA H 0.2489 0.4806 0.4217 0.314 Uiso 1 1 calc GR . . . .
 H1BB H 0.1728 0.4968 0.4093 0.314 Uiso 1 1 calc GR . . . .
 H1BC H 0.1575 0.4763 0.4334 0.314 Uiso 1 1 calc GR . . . .
 C6AA C 0.8955(17) 0.7288(5) 0.0731(7) 0.264(12) Uani 1 1 d D U . . .
 H6AA H 0.8795 0.7180 0.0891 0.396 Uiso 1 1 calc GR . . . .
 H6AB H 0.9395 0.7395 0.0809 0.396 Uiso 1 1 calc GR . . . .
 H6AC H 0.9160 0.7195 0.0562 0.396 Uiso 1 1 calc GR . . . .
 S0AA S 0.5196(6) 0.68977(19) 0.5125(2) 0.218(3) Uani 1 1 d D U . . .
 O0AA O 0.5249(13) 0.6960(4) 0.4818(4) 0.258(7) Uani 1 1 d D U . . .
 O8 O 0.5625(14) 0.6697(4) 0.5232(5) 0.272(8) Uani 1 1 d D U . . .
 O9 O 0.4339(11) 0.6921(5) 0.5226(5) 0.258(8) Uani 1 1 d D U . . .
 F2AA F 0.6588(13) 0.7106(4) 0.5241(6) 0.326(9) Uani 1 1 d D U . . .
 F11 F 0.5629(17) 0.7370(4) 0.5177(6) 0.354(10) Uani 1 1 d D U . . .
 F9 F 0.5595(15) 0.7127(5) 0.5541(4) 0.323(8) Uani 1 1 d D U . . .
 C0AA C 0.5800(15) 0.7151(4) 0.5259(6) 0.270(8) Uani 1 1 d D U . . .
 O4AA O 0.2688(9) 0.4478(3) 0.2437(3) 0.173(5) Uani 1 1 d D 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
 C1 C2 1.396(16) . ?
 C1 N8 1.414(15) . ?
 C2BA C4AA 1.511(18) . ?
 C2BA C7AA 1.403(17) . ?
 C2BA C143 1.432(16) . ?
 C2BA Ir3 2.183(15) . ?
 C01H C01T 1.407(15) . ?
 C01H C8AA 1.37(2) . ?
 C01H C028 1.437(12) 2_655 ?
 C01T C028 1.369(15) . ?
 C01T O17 1.246(19) . ?
 C2 C3 1.385(16) . ?
 C3 C4 1.407(15) . ?
 C3AA C129 1.387(11) . ?
 C3AA C164 1.426(13) 2_655 ?
 C4 C5 1.376(15) . ?
 C4 N7 1.353(14) . ?
 C5 C6 1.415(15) . ?
 C5 N8 1.354(14) . ?
 C6 C7 1.386(16) . ?
 C7 N7 1.400(15) . ?
 C7AA C168 1.535(18) . ?
 C7AA Ir3 2.223(16) . ?
 C7AA C5AA 1.391(17) . ?
 C8 C9 1.380(16) . ?
 C8 N7 1.36(2) . ?
 C8 S2 1.721(15) . ?
 C8AA C129 1.415(17) . ?
 C9 C10 1.349(15) . ?
 C10 C11 1.362(16) . ?
 C11 C12 1.48(2) . ?
 C11 S2 1.701(14) . ?
 C12 C7BA 1.382(15) . ?
 C12 S3 1.696(14) . ?
 C7BA C14 1.396(16) . ?
 C14 C15 1.387(16) . ?
 C15 N6 1.39(2) . ?
 C15 S3 1.759(14) . ?
 C16 C20 1.398(15) . ?
 C16 C22 1.423(14) . ?
 C16 N5 1.358(14) . ?
 C17 C18 1.390(15) . ?
 C17 N5 1.395(14) . ?
 C18 C19 1.381(14) . ?
 C19 C20 1.409(15) . ?
 C20 N6 1.362(14) . ?
 C21 C22 1.391(15) . ?
 C21 N6 1.361(15) . ?
 C23 C24 1.505(16) . ?
 C23 C25 1.389(16) . ?
 C23 C31 1.403(16) . ?
 C23 Ir4 2.130(14) . ?
 C25 C26 1.494(16) . ?
 C25 C27 1.424(15) . ?
 C25 Ir4 2.148(13) . ?
 C27 C29 1.405(15) . ?
 C27 Ir4 2.144(14) . ?
 C27 C6AA 1.539(17) . ?
 C028 C01H 1.437(12) 2_655 ?
 C028 C164 1.412(16) . ?
 C29 C31 1.424(15) . ?
 C29 Ir4 2.131(14) . ?
 C29 C2AA 1.504(17) . ?
 C31 C32 1.503(16) . ?
 C31 Ir4 2.152(13) . ?
 C33 C34 1.428(16) . ?
 C33 C38 1.426(16) . ?
 C33 O12 1.309(15) . ?
 C34 C35 1.382(16) . ?
 C35 C36 1.430(16) . ?
 C36 C37 1.38(2) . ?
 C37 C38 1.408(15) . ?
 C37 C42 1.433(15) . ?
 C38 C39 1.412(15) . ?
 C39 C40 1.447(15) . ?
 C39 O11 1.273(18) . ?
 C40 C41 1.467(15) . ?
 C40 C43 1.417(14) . ?
 C41 C42 1.430(15) . ?
 C41 C46 1.448(15) . ?
 C42 O14 1.276(18) . ?
 C43 C44 1.405(15) . ?
 C44 C45 1.44(2) . ?
 C45 C46 1.425(15) . ?
 C46 O15 1.304(14) . ?
 C47 C48 1.427(16) . ?
 C47 C51 1.436(15) . ?
 C47 C53 1.537(18) . ?
 C47 Ir5 2.17(2) . ?
 C48 C49 1.385(12) . ?
 C48 C54 1.505(18) . ?
 C48 Ir5 2.03(2) . ?
 C49 C55 1.499(17) . ?
 C49 Ir5 2.28(2) . ?
 C49 C9AA 1.435(16) . ?
 C51 C52 1.511(17) . ?
 C51 Ir5 2.306(17) . ?
 C51 C9AA 1.377(16) . ?
 C56 C9AA 1.488(18) . ?
 C57 C58 1.444(16) . ?
 C57 N4 1.389(15) . ?
 C58 C59 1.417(16) . ?
 C59 C60 1.39(2) . ?
 C60 C61 1.420(16) . ?
 C60 N3 1.401(14) . ?
 C61 C62 1.436(16) . ?
 C61 N4 1.362(13) . ?
 C62 C63 1.401(15) . ?
 C63 N3 1.419(14) . ?
 C64 C65 1.382(16) . ?
 C64 N3 1.364(19) . ?
 C64 S4 1.751(13) . ?
 C65 C66 1.399(16) . ?
 C66 C67 1.392(16) . ?
 C67 C68 1.45(2) . ?
 C67 S4 1.753(13) . ?
 C68 C69 1.373(15) . ?
 C68 S5 1.741(14) . ?
 C69 C70 1.412(16) . ?
 C70 C71 1.363(16) . ?
 C71 N2 1.34(2) . ?
 C71 S5 1.718(14) . ?
 C72 C73 1.399(14) . ?
 C72 N2 1.374(15) . ?
 C73 C74 1.414(14) . ?
 C74 C75 1.41(2) . ?
 C74 N1 1.343(14) . ?
 C75 C76 1.374(15) . ?
 C75 N2 1.366(15) . ?
 C76 C77 1.416(16) . ?
 C77 C78 1.433(16) . ?
 C78 N1 1.363(15) . ?
 C79 C80 1.450(15) . ?
 C79 C83 1.392(15) . ?
 C79 C84 1.515(16) . ?
 C79 Ir1 2.131(17) . ?
 C80 C81 1.417(15) . ?
 C80 C85 1.466(17) . ?
 C80 Ir1 2.078(17) . ?
 C81 C82 1.398(16) . ?
 C81 C86 1.501(17) . ?
 C81 Ir1 2.04(2) . ?
 C82 C83 1.385(16) . ?
 C82 C87 1.482(18) . ?
 C82 Ir1 2.16(2) . ?
 C83 C88 1.507(17) . ?
 C83 Ir1 2.155(18) . ?
 C89 C90 1.416(13) . ?
 C89 C94 1.418(12) . ?
 C89 O2 1.304(14) . ?
 C90 C91 1.362(14) . ?
 C91 C92 1.431(14) . ?
 C92 C93 1.366(13) . ?
 C93 C94 1.404(13) . ?
 C93 C98 1.442(14) . ?
 C94 C95 1.378(14) . ?
 C95 C96 1.431(14) . ?
 C95 O1 1.266(16) . ?
 C96 C97 1.387(14) . ?
 C96 C102 1.425(16) . ?
 C97 C98 1.388(14) . ?
 C97 C99 1.416(14) . ?
 C98 O4 1.299(12) . ?
 C99 C100 1.51(2) . ?
 C99 O3 1.245(14) . ?
 C100 C101 1.362(15) . ?
 C101 C102 1.418(15) . ?
 C103 C104 1.437(15) . ?
 C103 C107 1.387(15) . ?
 C103 C112 1.498(18) . ?
 C103 Ir2 2.158(16) . ?
 C104 C105 1.441(15) . ?
 C104 C111 1.481(17) . ?
 C104 Ir2 2.12(2) . ?
 C105 C106 1.424(15) . ?
 C105 C110 1.505(15) . ?
 C105 Ir2 2.169(14) . ?
 C106 C107 1.382(16) . ?
 C106 Ir2 2.157(19) . ?
 C106 C1BA 1.508(17) . ?
 C107 Ir2 2.135(16) . ?
 C107 C0BA 1.513(18) . ?
 C116 C117 1.415(16) . ?
 C116 C118 1.382(16) . ?
 C117 N10 1.392(15) . ?
 C118 C119 1.402(15) . ?
 C119 C120 1.438(14) . ?
 C119 N9 1.370(14) . ?
 C120 C121 1.428(15) . ?
 C120 N10 1.312(14) . ?
 C121 C122 1.389(15) . ?
 C122 N9 1.376(14) . ?
 C123 C124 1.365(15) . ?
 C123 N9 1.364(18) . ?
 C123 S1 1.747(18) . ?
 C124 C125 1.423(16) . ?
 C125 C126 1.366(15) . ?
 C126 C126 1.45(3) 2_655 ?
 C126 S1 1.729(11) . ?
 C143 C167 1.404(16) . ?
 C143 C186 1.513(18) . ?
 C143 Ir3 2.162(14) . ?
 C164 C3AA 1.426(13) 2_655 ?
 C164 O4AA 1.268(15) . ?
 C167 C169 1.529(18) . ?
 C167 Ir3 2.176(16) . ?
 C167 C5AA 1.430(16) . ?
 C187 C5AA 1.500(19) . ?
 Ir1 N1 2.167(14) . ?
 Ir1 O1 2.129(11) . ?
 Ir1 O2 2.007(16) . ?
 Ir2 N10 2.119(14) . ?
 Ir2 O3 2.061(15) . ?
 Ir2 O4 2.089(9) . ?
 Ir3 N8 2.135(15) . ?
 Ir3 O17 2.096(12) . ?
 Ir3 C5AA 2.148(14) . ?
 Ir3 O4AA 2.065(14) . ?
 Ir4 N5 2.108(14) . ?
 Ir4 O11 2.063(13) . ?
 Ir4 O12 2.059(16) . ?
 Ir5 N4 2.146(14) . ?
 Ir5 O14 2.098(13) . ?
 Ir5 O15 2.044(16) . ?
 Ir5 C9AA 2.313(19) . ?
 C189 F4 1.318(18) . ?
 C189 F5 1.371(18) . ?
 C189 F6 1.349(18) . ?
 C189 S6F 1.62(3) . ?
 O5 S6F 1.422(13) . ?
 O6 S6F 1.501(14) . ?
 O7 S6F 1.418(13) . ?
 I1 I1 1.110(10) 2_655 ?
 I1 I2 1.432(6) . ?
 I1 I2 2.541(10) 2_655 ?
 I2 I1 2.541(10) 2_655 ?
 I2 I3 1.744(9) . ?
 I2 I4 3.097(9) . ?
 I3 I4 1.362(7) . ?
 S0AA O0AA 1.414(15) . ?
 S0AA O8 1.395(15) . ?
 S0AA O9 1.475(15) . ?
 S0AA C0AA 1.806(18) . ?
 F2AA C0AA 1.298(18) . ?
 F11 C0AA 1.311(18) . ?
 F9 C0AA 1.316(18) . ?

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
 C2 C1 N8 120.9(12) . . ?
 C4AA C2BA Ir3 131.3(19) . . ?
 C7AA C2BA C4AA 127.0(12) . . ?
 C7AA C2BA C143 108.5(13) . . ?
 C7AA C2BA Ir3 73.0(8) . . ?
 C143 C2BA C4AA 123.6(13) . . ?
 C143 C2BA Ir3 69.9(7) . . ?
 C01T C01H C028 120.4(10) . 2_655 ?
 C8AA C01H C01T 119.3(14) . . ?
 C8AA C01H C028 120.2(13) . 2_655 ?
 C028 C01T C01H 120.3(14) . . ?
 O17 C01T C01H 116.6(13) . . ?
 O17 C01T C028 123.1(13) . . ?
 C3 C2 C1 120.3(15) . . ?
 C2 C3 C4 117.4(14) . . ?
 C129 C3AA C164 120.2(19) . 2_655 ?
 C5 C4 C3 121.6(12) . . ?
 N7 C4 C3 131.1(17) . . ?
 N7 C4 C5 107.3(14) . . ?
 C4 C5 C6 108.9(13) . . ?
 N8 C5 C4 121.6(13) . . ?
 N8 C5 C6 129.4(17) . . ?
 C7 C6 C5 106.6(14) . . ?
 C6 C7 N7 107.0(14) . . ?
 C2BA C7AA C168 124.4(13) . . ?
 C2BA C7AA Ir3 69.9(8) . . ?
 C168 C7AA Ir3 120(2) . . ?
 C5AA C7AA C2BA 107.8(13) . . ?
 C5AA C7AA C168 127.1(15) . . ?
 C5AA C7AA Ir3 68.6(7) . . ?
 C9 C8 S2 109.4(14) . . ?
 N7 C8 C9 131.5(15) . . ?
 N7 C8 S2 119.1(13) . . ?
 C01H C8AA C129 124(2) . . ?
 C10 C9 C8 113.7(17) . . ?
 C9 C10 C11 114.4(17) . . ?
 C10 C11 C12 127.0(15) . . ?
 C10 C11 S2 110.4(14) . . ?
 C12 C11 S2 122.5(13) . . ?
 C11 C12 S3 122.8(12) . . ?
 C7BA C12 C11 124.0(14) . . ?
 C7BA C12 S3 113.2(11) . . ?
 C12 C7BA C14 111.7(11) . . ?
 C15 C14 C7BA 113.7(11) . . ?
 C14 C15 S3 109.8(12) . . ?
 N6 C15 C14 131.6(14) . . ?
 N6 C15 S3 118.6(14) . . ?
 C20 C16 C22 107.1(12) . . ?
 N5 C16 C20 121.1(10) . . ?
 N5 C16 C22 131.7(15) . . ?
 C18 C17 N5 120.4(10) . . ?
 C19 C18 C17 120.3(11) . . ?
 C18 C19 C20 118.7(12) . . ?
 C16 C20 C19 119.7(10) . . ?
 N6 C20 C16 106.9(13) . . ?
 N6 C20 C19 133.4(15) . . ?
 N6 C21 C22 107.2(14) . . ?
 C21 C22 C16 107.3(13) . . ?
 C24 C23 Ir4 123.3(13) . . ?
 C25 C23 C24 123.5(13) . . ?
 C25 C23 C31 110.2(14) . . ?
 C25 C23 Ir4 71.8(7) . . ?
 C31 C23 C24 126.3(13) . . ?
 C31 C23 Ir4 71.7(7) . . ?
 C23 C25 C26 127.6(17) . . ?
 C23 C25 C27 106.3(12) . . ?
 C23 C25 Ir4 70.3(7) . . ?
 C26 C25 Ir4 126.2(14) . . ?
 C27 C25 C26 126.0(16) . . ?
 C27 C25 Ir4 70.5(7) . . ?
 C25 C27 Ir4 70.8(7) . . ?
 C25 C27 C6AA 124.0(12) . . ?
 C29 C27 C25 109.2(11) . . ?
 C29 C27 Ir4 70.3(7) . . ?
 C29 C27 C6AA 126.5(13) . . ?
 C6AA C27 Ir4 120.2(17) . . ?
 C01T C028 C01H 119.0(10) . 2_655 ?
 C01T C028 C164 125.2(14) . . ?
 C164 C028 C01H 115.4(13) . 2_655 ?
 C27 C29 C31 106.9(11) . . ?
 C27 C29 Ir4 71.3(7) . . ?
 C27 C29 C2AA 126.5(13) . . ?
 C31 C29 Ir4 71.4(7) . . ?
 C31 C29 C2AA 126.6(12) . . ?
 C2AA C29 Ir4 122.1(15) . . ?
 C23 C31 C29 107.3(12) . . ?
 C23 C31 C32 127.8(12) . . ?
 C23 C31 Ir4 70.0(7) . . ?
 C29 C31 C32 124.4(11) . . ?
 C29 C31 Ir4 69.8(7) . . ?
 C32 C31 Ir4 131.6(16) . . ?
 C38 C33 C34 119.2(13) . . ?
 O12 C33 C34 117.1(13) . . ?
 O12 C33 C38 123.4(13) . . ?
 C35 C34 C33 120.9(10) . . ?
 C34 C35 C36 119.8(12) . . ?
 C37 C36 C35 119.3(14) . . ?
 C36 C37 C38 122.2(10) . . ?
 C36 C37 C42 115.9(13) . . ?
 C38 C37 C42 121.5(11) . . ?
 C37 C38 C33 118.5(10) . . ?
 C37 C38 C39 118.9(10) . . ?
 C39 C38 C33 122.5(12) . . ?
 C38 C39 C40 120.2(13) . . ?
 O11 C39 C38 122.0(12) . . ?
 O11 C39 C40 117.4(12) . . ?
 C39 C40 C41 120.9(10) . . ?
 C43 C40 C39 118.4(12) . . ?
 C43 C40 C41 120.7(9) . . ?
 C42 C41 C40 116.4(10) . . ?
 C42 C41 C46 126.0(10) . . ?
 C46 C41 C40 117.6(7) . . ?
 C41 C42 C37 121.0(13) . . ?
 O14 C42 C37 116.0(12) . . ?
 O14 C42 C41 122.5(11) . . ?
 C44 C43 C40 120.8(9) . . ?
 C43 C44 C45 119.6(8) . . ?
 C46 C45 C44 120.8(10) . . ?
 C45 C46 C41 120.1(10) . . ?
 O15 C46 C41 122.5(11) . . ?
 O15 C46 C45 117.1(13) . . ?
 C48 C47 C51 105.4(11) . . ?
 C48 C47 C53 127.1(12) . . ?
 C48 C47 Ir5 65.0(12) . . ?
 C51 C47 C53 127.4(13) . . ?
 C51 C47 Ir5 76.5(11) . . ?
 C53 C47 Ir5 122.9(18) . . ?
 C47 C48 C54 122.8(12) . . ?
 C47 C48 Ir5 75.5(13) . . ?
 C49 C48 C47 108.6(12) . . ?
 C49 C48 C54 126.3(13) . . ?
 C49 C48 Ir5 81.2(14) . . ?
 C54 C48 Ir5 123(2) . . ?
 C48 C49 C55 127.7(14) . . ?
 C48 C49 Ir5 61.8(13) . . ?
 C48 C49 C9AA 107.8(12) . . ?
 C55 C49 Ir5 118.5(18) . . ?
 C9AA C49 C55 122.6(12) . . ?
 C9AA C49 Ir5 73.1(11) . . ?
 C47 C51 C52 122.8(13) . . ?
 C47 C51 Ir5 66.2(11) . . ?
 C52 C51 Ir5 125.9(7) . . ?
 C9AA C51 C47 109.6(13) . . ?
 C9AA C51 C52 127.6(13) . . ?
 C9AA C51 Ir5 72.9(9) . . ?
 N4 C57 C58 119.6(14) . . ?
 C59 C58 C57 119.2(17) . . ?
 C60 C59 C58 117.8(16) . . ?
 C59 C60 C61 123.0(12) . . ?
 C59 C60 N3 129.9(15) . . ?
 N3 C60 C61 107.0(12) . . ?
 C60 C61 C62 109.0(12) . . ?
 N4 C61 C60 118.4(13) . . ?
 N4 C61 C62 132.6(16) . . ?
 C63 C62 C61 106.3(13) . . ?
 C62 C63 N3 109.0(12) . . ?
 C65 C64 S4 109.4(11) . . ?
 N3 C64 C65 130.1(14) . . ?
 N3 C64 S4 120.4(13) . . ?
 C64 C65 C66 114.2(12) . . ?
 C67 C66 C65 114.5(12) . . ?
 C66 C67 C68 132.4(13) . . ?
 C66 C67 S4 108.7(10) . . ?
 C68 C67 S4 118.8(12) . . ?
 C67 C68 S5 117.7(12) . . ?
 C69 C68 C67 131.1(13) . . ?
 C69 C68 S5 111.2(10) . . ?
 C68 C69 C70 111.9(11) . . ?
 C71 C70 C69 114.1(11) . . ?
 C70 C71 S5 111.0(10) . . ?
 N2 C71 C70 128.1(14) . . ?
 N2 C71 S5 120.5(13) . . ?
 N2 C72 C73 110.0(13) . . ?
 C72 C73 C74 107.4(12) . . ?
 C75 C74 C73 104.7(13) . . ?
 N1 C74 C73 133.0(14) . . ?
 N1 C74 C75 121.6(14) . . ?
 C76 C75 C74 119.6(16) . . ?
 N2 C75 C74 111.2(14) . . ?
 N2 C75 C76 129.1(16) . . ?
 C75 C76 C77 118.2(15) . . ?
 C76 C77 C78 120.6(15) . . ?
 N1 C78 C77 118.3(17) . . ?
 C80 C79 C84 124.3(11) . . ?
 C80 C79 Ir1 67.9(10) . . ?
 C83 C79 C80 106.9(11) . . ?
 C83 C79 C84 128.8(12) . . ?
 C83 C79 Ir1 72.0(10) . . ?
 C84 C79 Ir1 125.1(14) . . ?
 C79 C80 C85 125.8(12) . . ?
 C79 C80 Ir1 71.8(10) . . ?
 C81 C80 C79 106.0(10) . . ?
 C81 C80 C85 128.2(13) . . ?
 C81 C80 Ir1 68.6(12) . . ?
 C85 C80 Ir1 124.0(16) . . ?
 C80 C81 C86 125.3(14) . . ?
 C80 C81 Ir1 71.2(11) . . ?
 C82 C81 C80 109.2(12) . . ?
 C82 C81 C86 123.8(13) . . ?
 C82 C81 Ir1 75.2(13) . . ?
 C86 C81 Ir1 132(2) . . ?
 C81 C82 C87 125.8(13) . . ?
 C81 C82 Ir1 66.0(13) . . ?
 C83 C82 C81 107.5(12) . . ?
 C83 C82 C87 126.4(13) . . ?
 C83 C82 Ir1 71.0(11) . . ?
 C87 C82 Ir1 124.2(19) . . ?
 C79 C83 C88 125.6(13) . . ?
 C79 C83 Ir1 70.1(10) . . ?
 C82 C83 C79 110.2(13) . . ?
 C82 C83 C88 123.7(12) . . ?
 C82 C83 Ir1 71.6(11) . . ?
 C88 C83 Ir1 131.3(14) . . ?
 C90 C89 C94 119.2(10) . . ?
 O2 C89 C90 117.8(11) . . ?
 O2 C89 C94 123.0(11) . . ?
 C91 C90 C89 122.2(10) . . ?
 C90 C91 C92 118.4(9) . . ?
 C93 C92 C91 120.0(10) . . ?
 C92 C93 C94 122.4(9) . . ?
 C92 C93 C98 116.6(12) . . ?
 C94 C93 C98 121.0(11) . . ?
 C93 C94 C89 117.7(8) . . ?
 C95 C94 C89 124.3(10) . . ?
 C95 C94 C93 117.8(10) . . ?
 C94 C95 C96 120.2(13) . . ?
 O1 C95 C94 123.8(12) . . ?
 O1 C95 C96 115.7(13) . . ?
 C97 C96 C95 122.6(13) . . ?
 C97 C96 C102 120.7(11) . . ?
 C102 C96 C95 116.6(13) . . ?
 C96 C97 C99 120.2(11) . . ?
 C98 C97 C96 117.0(10) . . ?
 C98 C97 C99 122.8(12) . . ?
 C97 C98 C93 120.7(11) . . ?
 O4 C98 C93 116.3(11) . . ?
 O4 C98 C97 123.0(11) . . ?
 C97 C99 C100 119.4(13) . . ?
 O3 C99 C97 125.9(15) . . ?
 O3 C99 C100 114.7(12) . . ?
 C101 C100 C99 117.2(12) . . ?
 C100 C101 C102 122.9(12) . . ?
 C101 C102 C96 119.4(15) . . ?
 C104 C103 C112 124.9(13) . . ?
 C104 C103 Ir2 69.1(10) . . ?
 C107 C103 C104 107.6(11) . . ?
 C107 C103 C112 127.4(13) . . ?
 C107 C103 Ir2 70.3(8) . . ?
 C112 C103 Ir2 124.8(15) . . ?
 C103 C104 C105 105.9(12) . . ?
 C103 C104 C111 127.5(13) . . ?
 C103 C104 Ir2 71.7(10) . . ?
 C105 C104 C111 126.2(13) . . ?
 C105 C104 Ir2 72.1(10) . . ?
 C111 C104 Ir2 126.6(18) . . ?
 C104 C105 C110 125.6(12) . . ?
 C104 C105 Ir2 68.7(10) . . ?
 C106 C105 C104 108.2(12) . . ?
 C106 C105 C110 126.0(11) . . ?
 C106 C105 Ir2 70.3(10) . . ?
 C110 C105 Ir2 122.8(11) . . ?
 C105 C106 Ir2 71.2(9) . . ?
 C105 C106 C1BA 123.6(12) . . ?
 C107 C106 C105 106.9(13) . . ?
 C107 C106 Ir2 70.3(10) . . ?
 C107 C106 C1BA 129.4(13) . . ?
 C1BA C106 Ir2 121.8(16) . . ?
 C103 C107 Ir2 72.1(8) . . ?
 C103 C107 C0BA 123.4(13) . . ?
 C106 C107 C103 111.1(13) . . ?
 C106 C107 Ir2 72.1(11) . . ?
 C106 C107 C0BA 125.5(13) . . ?
 C0BA C107 Ir2 123.5(7) . . ?
 C118 C116 C117 120.6(16) . . ?
 N10 C117 C116 119.0(15) . . ?
 C116 C118 C119 119.3(15) . . ?
 C118 C119 C120 118.0(15) . . ?
 N9 C119 C118 133.8(12) . . ?
 N9 C119 C120 108.2(11) . . ?
 C121 C120 C119 104.1(12) . . ?
 N10 C120 C119 121.9(14) . . ?
 N10 C120 C121 133.1(14) . . ?
 C122 C121 C120 109.8(13) . . ?
 N9 C122 C121 106.8(14) . . ?
 C124 C123 S1 107.5(12) . . ?
 N9 C123 C124 134.8(17) . . ?
 N9 C123 S1 117.7(11) . . ?
 C123 C124 C125 117.3(15) . . ?
 C126 C125 C124 110.1(13) . . ?
 C125 C126 C126 126.9(15) . 2_655 ?
 C125 C126 S1 112.2(11) . . ?
 C126 C126 S1 121.0(14) 2_655 . ?
 C3AA C129 C8AA 116(2) . . ?
 C2BA C143 C186 124.4(13) . . ?
 C2BA C143 Ir3 71.6(7) . . ?
 C167 C143 C2BA 107.2(14) . . ?
 C167 C143 C186 128.1(14) . . ?
 C167 C143 Ir3 71.7(8) . . ?
 C186 C143 Ir3 127.3(19) . . ?
 C028 C164 C3AA 122.8(17) . 2_655 ?
 O4AA C164 C3AA 114.3(16) . 2_655 ?
 O4AA C164 C028 122.9(17) . . ?
 C143 C167 C169 126.4(14) . . ?
 C143 C167 Ir3 70.6(7) . . ?
 C143 C167 C5AA 107.4(11) . . ?
 C169 C167 Ir3 115(2) . . ?
 C5AA C167 C169 125.0(14) . . ?
 C5AA C167 Ir3 69.6(7) . . ?
 C79 Ir1 C82 64.1(5) . . ?
 C79 Ir1 C83 37.9(4) . . ?
 C79 Ir1 N1 96.0(6) . . ?
 C80 Ir1 C79 40.3(4) . . ?
 C80 Ir1 C82 65.5(6) . . ?
 C80 Ir1 C83 65.3(5) . . ?
 C80 Ir1 N1 117.5(6) . . ?
 C80 Ir1 O1 158.2(6) . . ?
 C81 Ir1 C79 66.5(6) . . ?
 C81 Ir1 C80 40.2(5) . . ?
 C81 Ir1 C82 38.7(5) . . ?
 C81 Ir1 C83 64.6(7) . . ?
 C81 Ir1 N1 157.7(6) . . ?
 C81 Ir1 O1 118.1(6) . . ?
 C82 Ir1 N1 146.3(6) . . ?
 C83 Ir1 C82 37.4(4) . . ?
 C83 Ir1 N1 110.4(6) . . ?
 O1 Ir1 C79 143.7(6) . . ?
 O1 Ir1 C82 96.5(6) . . ?
 O1 Ir1 C83 108.3(6) . . ?
 O1 Ir1 N1 84.2(5) . . ?
 O2 Ir1 C79 133.7(6) . . ?
 O2 Ir1 C80 100.1(6) . . ?
 O2 Ir1 C81 99.4(7) . . ?
 O2 Ir1 C82 131.0(6) . . ?
 O2 Ir1 C83 163.5(6) . . ?
 O2 Ir1 N1 82.6(6) . . ?
 O2 Ir1 O1 82.4(5) . . ?
 C103 Ir2 C105 64.1(5) . . ?
 C103 Ir2 C106 63.9(5) . . ?
 C104 Ir2 C103 39.2(5) . . ?
 C104 Ir2 C105 39.2(5) . . ?
 C104 Ir2 C106 65.7(7) . . ?
 C104 Ir2 C107 64.7(5) . . ?
 C106 Ir2 C105 38.4(5) . . ?
 C107 Ir2 C103 37.7(4) . . ?
 C107 Ir2 C105 63.2(6) . . ?
 C107 Ir2 C106 37.6(5) . . ?
 N10 Ir2 C103 137.9(6) . . ?
 N10 Ir2 C104 164.2(6) . . ?
 N10 Ir2 C105 126.1(6) . . ?
 N10 Ir2 C106 98.7(6) . . ?
 N10 Ir2 C107 105.1(6) . . ?
 O3 Ir2 C103 92.8(5) . . ?
 O3 Ir2 C104 109.9(6) . . ?
 O3 Ir2 C105 149.1(5) . . ?
 O3 Ir2 C106 148.9(5) . . ?
 O3 Ir2 C107 111.5(6) . . ?
 O3 Ir2 N10 84.8(5) . . ?
 O3 Ir2 O4 82.4(4) . . ?
 O4 Ir2 C103 135.8(5) . . ?
 O4 Ir2 C104 101.7(6) . . ?
 O4 Ir2 C105 99.7(5) . . ?
 O4 Ir2 C106 128.7(5) . . ?
 O4 Ir2 C107 162.8(6) . . ?
 O4 Ir2 N10 85.6(5) . . ?
 C2BA Ir3 C7AA 37.1(5) . . ?
 C143 Ir3 C2BA 38.5(5) . . ?
 C143 Ir3 C7AA 63.3(8) . . ?
 C143 Ir3 C167 37.8(5) . . ?
 C167 Ir3 C2BA 63.2(6) . . ?
 C167 Ir3 C7AA 62.8(6) . . ?
 N8 Ir3 C2BA 104.8(7) . . ?
 N8 Ir3 C7AA 138.8(7) . . ?
 N8 Ir3 C143 96.8(7) . . ?
 N8 Ir3 C167 123.3(7) . . ?
 N8 Ir3 C5AA 160.5(7) . . ?
 O17 Ir3 C2BA 111.4(6) . . ?
 O17 Ir3 C7AA 96.3(7) . . ?
 O17 Ir3 C143 149.1(6) . . ?
 O17 Ir3 C167 152.8(7) . . ?
 O17 Ir3 N8 83.8(6) . . ?
 O17 Ir3 C5AA 114.3(7) . . ?
 C5AA Ir3 C2BA 62.8(7) . . ?
 C5AA Ir3 C7AA 37.1(5) . . ?
 C5AA Ir3 C143 64.0(6) . . ?
 C5AA Ir3 C167 38.6(5) . . ?
 O4AA Ir3 C2BA 163.8(7) . . ?
 O4AA Ir3 C7AA 135.2(7) . . ?
 O4AA Ir3 C143 129.4(7) . . ?
 O4AA Ir3 C167 100.8(7) . . ?
 O4AA Ir3 N8 85.7(6) . . ?
 O4AA Ir3 O17 81.5(6) . . ?
 O4AA Ir3 C5AA 103.6(8) . . ?
 C23 Ir4 C25 37.9(5) . . ?
 C23 Ir4 C27 63.6(7) . . ?
 C23 Ir4 C29 64.6(7) . . ?
 C23 Ir4 C31 38.2(5) . . ?
 C25 Ir4 C31 64.3(5) . . ?
 C27 Ir4 C25 38.7(5) . . ?
 C27 Ir4 C31 63.9(5) . . ?
 C29 Ir4 C25 65.2(5) . . ?
 C29 Ir4 C27 38.4(5) . . ?
 C29 Ir4 C31 38.8(5) . . ?
 N5 Ir4 C23 131.5(6) . . ?
 N5 Ir4 C25 100.5(6) . . ?
 N5 Ir4 C27 101.0(6) . . ?
 N5 Ir4 C29 131.5(6) . . ?
 N5 Ir4 C31 163.9(6) . . ?
 O11 Ir4 C23 97.1(6) . . ?
 O11 Ir4 C25 120.7(5) . . ?
 O11 Ir4 C27 159.0(6) . . ?
 O11 Ir4 C29 142.6(6) . . ?
 O11 Ir4 C31 106.7(6) . . ?
 O11 Ir4 N5 85.4(5) . . ?
 O12 Ir4 C23 144.6(6) . . ?
 O12 Ir4 C25 157.5(6) . . ?
 O12 Ir4 C27 118.8(6) . . ?
 O12 Ir4 C29 95.2(6) . . ?
 O12 Ir4 C31 108.0(6) . . ?
 O12 Ir4 N5 83.8(6) . . ?
 O12 Ir4 O11 81.5(5) . . ?
 C47 Ir5 C49 61.7(6) . . ?
 C47 Ir5 C51 37.3(5) . . ?
 C47 Ir5 C9AA 61.6(5) . . ?
 C48 Ir5 C47 39.5(5) . . ?
 C48 Ir5 C49 36.9(4) . . ?
 C48 Ir5 C51 62.9(5) . . ?
 C48 Ir5 N4 122.9(6) . . ?
 C48 Ir5 O14 152.0(6) . . ?
 C48 Ir5 O15 97.1(7) . . ?
 C48 Ir5 C9AA 62.9(6) . . ?
 C49 Ir5 C51 59.1(6) . . ?
 C49 Ir5 C9AA 36.4(5) . . ?
 C51 Ir5 C9AA 34.7(4) . . ?
 N4 Ir5 C47 99.2(6) . . ?
 N4 Ir5 C49 159.2(6) . . ?
 N4 Ir5 C51 111.5(6) . . ?
 N4 Ir5 C9AA 143.7(6) . . ?
 O14 Ir5 C47 145.9(6) . . ?
 O14 Ir5 C49 115.3(6) . . ?
 O14 Ir5 C51 109.8(6) . . ?
 O14 Ir5 N4 85.0(5) . . ?
 O14 Ir5 C9AA 95.4(6) . . ?
 O15 Ir5 C47 128.1(6) . . ?
 O15 Ir5 C49 103.1(7) . . ?
 O15 Ir5 C51 159.7(6) . . ?
 O15 Ir5 N4 81.8(6) . . ?
 O15 Ir5 O14 85.9(6) . . ?
 O15 Ir5 C9AA 134.6(6) . . ?
 C74 N1 C78 121.1(15) . . ?
 C74 N1 Ir1 120.4(11) . . ?
 C78 N1 Ir1 117.8(13) . . ?
 C71 N2 C72 121.8(16) . . ?
 C71 N2 C75 131.5(15) . . ?
 C75 N2 C72 106.4(14) . . ?
 C60 N3 C63 108.7(12) . . ?
 C64 N3 C60 126.1(14) . . ?
 C64 N3 C63 124.9(13) . . ?
 C57 N4 Ir5 119.8(10) . . ?
 C61 N4 C57 121.8(13) . . ?
 C61 N4 Ir5 118.2(12) . . ?
 C16 N5 C17 119.3(12) . . ?
 C16 N5 Ir4 121.7(11) . . ?
 C17 N5 Ir4 119.0(10) . . ?
 C20 N6 C15 126.1(14) . . ?
 C21 N6 C15 122.3(15) . . ?
 C21 N6 C20 111.4(15) . . ?
 C4 N7 C7 110.2(15) . . ?
 C4 N7 C8 126.5(17) . . ?
 C8 N7 C7 122.5(15) . . ?
 C1 N8 Ir3 118.1(11) . . ?
 C5 N8 C1 117.9(13) . . ?
 C5 N8 Ir3 124.0(13) . . ?
 C119 N9 C122 110.6(12) . . ?
 C123 N9 C119 123.1(12) . . ?
 C123 N9 C122 125.5(14) . . ?
 C117 N10 Ir2 117.3(11) . . ?
 C120 N10 C117 121.0(14) . . ?
 C120 N10 Ir2 121.7(11) . . ?
 C95 O1 Ir1 131.6(9) . . ?
 C89 O2 Ir1 133.7(10) . . ?
 C99 O3 Ir2 125.0(12) . . ?
 C98 O4 Ir2 128.2(8) . . ?
 C39 O11 Ir4 132.4(10) . . ?
 C33 O12 Ir4 125.0(11) . . ?
 C42 O14 Ir5 131.0(10) . . ?
 C46 O15 Ir5 130.1(11) . . ?
 C01T O17 Ir3 133.0(10) . . ?
 C126 S1 C123 92.9(7) . . ?
 C11 S2 C8 92.2(9) . . ?
 C12 S3 C15 91.3(10) . . ?
 C64 S4 C67 93.1(9) . . ?
 C71 S5 C68 91.6(9) . . ?
 F4 C189 F5 101.9(19) . . ?
 F4 C189 F6 104(2) . . ?
 F4 C189 S6F 114.9(19) . . ?
 F5 C189 S6F 117(2) . . ?
 F6 C189 F5 101.3(19) . . ?
 F6 C189 S6F 115.5(19) . . ?
 O5 S6F C189 102.3(11) . . ?
 O5 S6F O6 119.3(12) . . ?
 O6 S6F C189 95.6(12) . . ?
 O7 S6F C189 108.9(14) . . ?
 O7 S6F O5 114.7(13) . . ?
 O7 S6F O6 112.9(13) . . ?
 I1 I1 I2 1.47(16) 2_655 2_655 ?
 I1 I1 I2 177.4(3) 2_655 . ?
 I2 I1 I2 175.9(4) . 2_655 ?
 I1 I2 I1 1.15(12) . 2_655 ?
 I1 I2 I3 172.9(4) . . ?
 I1 I2 I4 176.6(4) . . ?
 I1 I2 I4 177.4(2) 2_655 . ?
 I3 I2 I1 173.9(3) . 2_655 ?
 I3 I2 I4 3.8(2) . . ?
 I4 I3 I2 171.4(5) . . ?
 I3 I4 I2 4.8(3) . . ?
 C49 C9AA C56 123.1(13) . . ?
 C49 C9AA Ir5 70.5(11) . . ?
 C51 C9AA C49 107.0(12) . . ?
 C51 C9AA C56 129.9(13) . . ?
 C51 C9AA Ir5 72.4(8) . . ?
 C56 C9AA Ir5 123.1(16) . . ?
 C7AA C5AA C167 108.8(13) . . ?
 C7AA C5AA C187 127.8(14) . . ?
 C7AA C5AA Ir3 74.4(8) . . ?
 C167 C5AA C187 123.3(14) . . ?
 C167 C5AA Ir3 71.8(7) . . ?
 C187 C5AA Ir3 116.3(16) . . ?
 O0AA S0AA O9 111.9(11) . . ?
 O0AA S0AA C0AA 93.7(16) . . ?
 O8 S0AA O0AA 118.4(12) . . ?
 O8 S0AA O9 115.0(12) . . ?
 O8 S0AA C0AA 106.1(15) . . ?
 O9 S0AA C0AA 108.8(15) . . ?
 F2AA C0AA S0AA 110(2) . . ?
 F2AA C0AA F11 110.9(17) . . ?
 F2AA C0AA F9 109.4(19) . . ?
 F11 C0AA S0AA 123(2) . . ?
 F11 C0AA F9 107.2(18) . . ?
 F9 C0AA S0AA 94.5(16) . . ?
 C164 O4AA Ir3 131.8(14) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.765 -0.036 -0.342 17557.6 4131.1 ?

_olex2_submission_special_instructions  'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_ga_260330b_a
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to the poor quality of the single crystal.
;
_vrf_PLAT084_ga_260330b_a
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: Due to the poor quality of the single crystal.
;
_vrf_PLAT342_ga_260330b_a
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02404 Ang.  
RESPONSE: Due to the poor quality of the single crystal.
;
# end Validation Reply Form
