# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jinsenji
_database_code_depnum_ccdc_archive 'CCDC 2063616'
loop_
_audit_author_name
_audit_author_address
'Shigeki Mori'
;Ehime University
Japan
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C39 H24 Ir N3 O2), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C118.50 H75 Cl3 Ir3 N9 O6'
_chemical_formula_weight         2403.82
_chemical_absolute_configuration ?
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6678(2)
_cell_length_b                   18.2211(4)
_cell_length_c                   46.7278(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9082.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42371
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.9910
_cell_measurement_theta_min      1.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1618
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            117432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    2.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50    2.00    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50    2.00    --  -25.00  45.00 180.00  360
  4  ω   -115.00  65.00   0.50    2.00    --  -25.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                15215
_reflns_number_total             18848
_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.
;
_vrf_PLAT342_jinsenji            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02202 Ang.
RESPONSE: Due to the heavy atoms, it is difficult to establish highly precise
 C-C models with this diffraction data. Although the preciseness on C-C bonds
 is low, it is fine to discuss the configuration of this Ir complexes. 
 No problem was detected by PLATON ByvoetPair program. 
;
_vrf_PLAT973_jinsenji            
;
PROBLEM: Check Calcd Positive Resid. Density on       Ir2       1.86 eA-3  
RESPONSE: Absorption correction by CrysAlisPro 1.171.40.67a program was applied.
 However the electron densities around Ir ion cloud not be corrected appropriately.    
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 
;
 Flack x determined using 5236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         18848
_refine_ls_number_restraints     2688
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+23.8695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C118-Cl1 = C118-Cl2
 1.79 with sigma of 0.02
 C218-Cl21 = C218-Cl22
 1.79 with sigma of 0.02
 C119-Cl3 = C119-Cl4
 1.79 with sigma of 0.02
 C318-Cl31 = C318-Cl32
 1.79 with sigma of 0.02
 Cl31-Cl32
 2.85 with sigma of 0.04
 Cl3-Cl4
 2.85 with sigma of 0.04
 Cl1-Cl2
 2.85 with sigma of 0.04
 Cl21-Cl22
 2.85 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
N2 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of
0.03 and sigma for terminal atoms of 0.06
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of
0.03 and sigma for terminal atoms of 0.06
O2 \\sim N3 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39: within 2A with sigma of 0.03 and sigma for terminal atoms of 0.06
N4 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of
0.03 and sigma for terminal atoms of 0.06
N5 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 2A with sigma of
0.03 and sigma for terminal atoms of 0.06
O4 \\sim N6 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
N7 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim
C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91: within 2A with sigma of
0.03 and sigma for terminal atoms of 0.06
N8 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim
C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 2A with
sigma of 0.03 and sigma for terminal atoms of 0.06
O6 \\sim N9 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116
\\sim C117: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Cl31 \\sim Cl32 \\sim C318: within 2A with sigma of 0.008 and sigma for
terminal atoms of 0.016
Cl1 \\sim Cl2 \\sim C118: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl21 \\sim Cl22 \\sim C218: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl3 \\sim Cl4 \\sim C119: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq:
with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(N3) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
Uanis(N4) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq:
with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(N5) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq:
with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(N6) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C78) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N7) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq:
with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(N8) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq,
Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq:
with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(N9) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C318) \\sim Ueq, Uanis(Cl31) \\sim Ueq, Uanis(Cl32) \\sim Ueq: with sigma
of 0.008 and sigma for terminal atoms of 0.016
Uanis(C118) \\sim Ueq, Uanis(Cl1) \\sim Ueq, : with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C218) \\sim Ueq, Uanis(Cl21) \\sim Ueq, Uanis(Cl22) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C118) = Uanis(C218)
4. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, N3, C33, C34, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, N6, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C79, C80, C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C92, C93, C94, C95, C96, C97, C98, C99, C100, C101, C102, C103, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, N9, C111, C112, C113, C114, C115, C116, C117
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl31, Cl32, C318
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, C118
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl21, Cl22, C218
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C119
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(Cl1)+Sof(Cl2)+Sof(C118)+Sof(H11A)+Sof(H11B)]+1*[Sof(Cl21)+Sof(Cl22)+
 Sof(C218)+Sof(H21A)+Sof(H21B)]+1*[Sof(Cl31)+Sof(Cl32)+Sof(C318)+Sof(H31A)+
 Sof(H31B)]=1 with esd of 0.0005
 Sof(Cl1)=Sof(Cl2)=Sof(C118)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Sof(Cl21)=Sof(Cl22)=Sof(C218)=Sof(H21A)=Sof(H21B)=FVAR(2)
 Sof(Cl31)=Sof(Cl32)=Sof(C318)=Sof(H31A)=Sof(H31B)=FVAR(3)
 Fixed Sof: Cl3(0.5) Cl4(0.5) C119(0.5) H11C(0.5) H11D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C118(H11A,H11B), C218(H21A,H21B), C318(H31A,H31B), C119(H11C,H11D)
6.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48),
 C49(H49), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61),
  C62(H62), C67(H67), C68(H68), C69(H69), C70(H70), C74(H74), C75(H75),
 C76(H76), C77(H77), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9),
 C10(H10), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C28(H28), C29(H29), C30(H30), C31(H31), C35(H35), C36(H36),
 C37(H37), C38(H38), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C86(H86),
  C87(H87), C88(H88), C92(H92), C93(H93), C94(H94), C96(H96), C97(H97),
 C99(H99), C100(H100), C101(H101), C106(H106), C107(H107), C108(H108),
 C109(H109), C113(H113), C114(H114), C115(H115), C116(H116)
;
_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
Ir2 Ir 0.26675(6) 0.53422(3) 0.75795(2) 0.02036(15) Uani 1 1 d . . . . .
O3 O 0.1160(10) 0.6044(6) 0.7459(2) 0.027(3) Uani 1 1 d . . . . .
O4 O -0.0664(11) 0.4157(6) 0.7817(2) 0.031(3) Uani 1 1 d . U . . .
N4 N 0.2655(13) 0.4871(6) 0.7182(2) 0.025(3) Uani 1 1 d . U . . .
N5 N 0.2807(13) 0.5822(7) 0.7971(3) 0.027(3) Uani 1 1 d . U . . .
N6 N 0.1272(12) 0.4611(7) 0.7747(3) 0.024(3) Uani 1 1 d . U . . .
C40 C 0.2086(16) 0.4252(9) 0.7097(4) 0.034(4) Uani 1 1 d . U . . .
H40 H 0.164734 0.396443 0.723352 0.041 Uiso 1 1 calc R . . . .
C41 C 0.2123(16) 0.4021(9) 0.6813(3) 0.032(4) Uani 1 1 d . U . . .
H41 H 0.172798 0.357436 0.676003 0.039 Uiso 1 1 calc R . . . .
C42 C 0.2720(15) 0.4429(8) 0.6611(3) 0.027(3) Uani 1 1 d . U . . .
H42 H 0.273057 0.427085 0.641719 0.032 Uiso 1 1 calc R . . . .
C43 C 0.3320(14) 0.5086(9) 0.6689(3) 0.022(3) Uani 1 1 d . U . . .
C44 C 0.3946(15) 0.5574(10) 0.6502(3) 0.032(4) Uani 1 1 d . U . . .
H44 H 0.398109 0.546023 0.630355 0.038 Uiso 1 1 calc R . . . .
C45 C 0.4491(15) 0.6192(10) 0.6595(4) 0.035(4) Uani 1 1 d . U . . .
H45 H 0.491328 0.649428 0.646028 0.042 Uiso 1 1 calc R . . . .
C46 C 0.4466(15) 0.6420(10) 0.6889(4) 0.032(4) Uani 1 1 d . U . . .
C47 C 0.5007(17) 0.7051(10) 0.7002(4) 0.044(4) Uani 1 1 d . U . . .
H47 H 0.542051 0.739188 0.688017 0.053 Uiso 1 1 calc R . . . .
C48 C 0.4935(18) 0.7173(10) 0.7285(4) 0.043(4) Uani 1 1 d . U . . .
H48 H 0.529533 0.761136 0.735767 0.051 Uiso 1 1 calc R . . . .
C49 C 0.4359(16) 0.6691(9) 0.7481(3) 0.036(4) Uani 1 1 d . U . . .
H49 H 0.439485 0.678106 0.768088 0.043 Uiso 1 1 calc R . . . .
C50 C 0.3733(15) 0.6077(9) 0.7372(4) 0.028(3) Uani 1 1 d . U . . .
C51 C 0.3855(15) 0.5933(9) 0.7079(3) 0.027(3) Uani 1 1 d . U . . .
C52 C 0.3260(14) 0.5285(9) 0.6977(3) 0.024(3) Uani 1 1 d . U . . .
C53 C 0.2038(17) 0.6324(9) 0.8085(4) 0.037(4) Uani 1 1 d . U . . .
H53 H 0.134124 0.648534 0.797505 0.045 Uiso 1 1 calc R . . . .
C54 C 0.221(2) 0.6619(10) 0.8356(4) 0.050(5) Uani 1 1 d . U . . .
H54 H 0.163834 0.696768 0.842977 0.060 Uiso 1 1 calc R . . . .
C55 C 0.322(2) 0.6402(11) 0.8515(4) 0.053(5) Uani 1 1 d . U . . .
H55 H 0.338094 0.662140 0.869604 0.064 Uiso 1 1 calc R . . . .
C56 C 0.4025(19) 0.5857(10) 0.8410(4) 0.044(4) Uani 1 1 d . U . . .
C57 C 0.506(2) 0.5551(11) 0.8562(4) 0.051(5) Uani 1 1 d . U . . .
H57 H 0.526470 0.572592 0.874741 0.062 Uiso 1 1 calc R . . . .
C58 C 0.5750(19) 0.5010(11) 0.8441(4) 0.048(4) Uani 1 1 d . U . . .
H58 H 0.641252 0.480532 0.855078 0.058 Uiso 1 1 calc R . . . .
C59 C 0.5551(16) 0.4725(11) 0.8159(4) 0.042(4) Uani 1 1 d . U . . .
C60 C 0.6203(19) 0.4175(12) 0.8036(5) 0.060(5) Uani 1 1 d . U . . .
H60 H 0.685384 0.393729 0.813950 0.072 Uiso 1 1 calc R . . . .
C61 C 0.5923(17) 0.3956(11) 0.7759(5) 0.051(5) Uani 1 1 d . U . . .
H61 H 0.642653 0.359110 0.767075 0.061 Uiso 1 1 calc R . . . .
C62 C 0.4911(16) 0.4262(10) 0.7606(5) 0.044(4) Uani 1 1 d . U . . .
H62 H 0.472985 0.408842 0.741905 0.053 Uiso 1 1 calc R . . . .
C63 C 0.4184(14) 0.4806(9) 0.7724(4) 0.029(3) Uani 1 1 d . U . . .
C64 C 0.4533(15) 0.5036(9) 0.8005(4) 0.032(3) Uani 1 1 d . U . . .
C65 C 0.3809(16) 0.5586(9) 0.8128(4) 0.033(3) Uani 1 1 d . U . . .
C66 C -0.0020(14) 0.5883(8) 0.7430(3) 0.020(3) Uani 1 1 d . U . . .
C67 C -0.0779(16) 0.6424(9) 0.7296(3) 0.030(3) Uani 1 1 d . U . . .
H67 H -0.042112 0.687747 0.723754 0.035 Uiso 1 1 calc R . . . .
C68 C -0.2034(16) 0.6290(10) 0.7251(3) 0.036(4) Uani 1 1 d . U . . .
H68 H -0.253397 0.665531 0.716097 0.043 Uiso 1 1 calc R . . . .
C69 C -0.2589(17) 0.5628(9) 0.7334(3) 0.037(4) Uani 1 1 d . U . . .
H69 H -0.345186 0.554273 0.729599 0.044 Uiso 1 1 calc R . . . .
C70 C -0.1899(16) 0.5105(10) 0.7470(4) 0.038(4) Uani 1 1 d . U . . .
H70 H -0.227748 0.465733 0.752823 0.045 Uiso 1 1 calc R . . . .
C71 C -0.0614(15) 0.5234(9) 0.7524(3) 0.026(3) Uani 1 1 d . U . . .
C72 C 0.0052(14) 0.4691(9) 0.7686(3) 0.022(3) Uani 1 1 d . U . . .
C73 C 0.0202(15) 0.3722(9) 0.7969(3) 0.026(3) Uani 1 1 d . U . . .
C74 C -0.0118(16) 0.3130(9) 0.8141(3) 0.032(3) Uani 1 1 d . U . . .
H74 H -0.095223 0.295470 0.816151 0.039 Uiso 1 1 calc R . . . .
C75 C 0.0905(17) 0.2818(9) 0.8280(3) 0.032(4) Uani 1 1 d . U . . .
H75 H 0.077076 0.241468 0.840559 0.038 Uiso 1 1 calc R . . . .
C76 C 0.2116(16) 0.3079(9) 0.8241(3) 0.031(3) Uani 1 1 d . U . . .
H76 H 0.278836 0.284998 0.834026 0.038 Uiso 1 1 calc R . . . .
C77 C 0.2369(17) 0.3668(8) 0.8060(3) 0.030(3) Uani 1 1 d . U . . .
H77 H 0.320046 0.383842 0.803139 0.036 Uiso 1 1 calc R . . . .
C78 C 0.1371(14) 0.3992(8) 0.7926(3) 0.022(3) Uani 1 1 d . U . . .
Cl1 Cl -0.009(2) 0.7757(17) 0.7778(4) 0.028(5) Uani 0.381(14) 1 d D U P A 1
Cl2 Cl 0.234(2) 0.8325(12) 0.7922(5) 0.065(6) Uiso 0.381(14) 1 d D U P A 1
C118 C 0.148(3) 0.781(4) 0.7669(10) 0.058(7) Uani 0.381(14) 1 d D U P A 1
H11A H 0.152953 0.804819 0.747901 0.070 Uiso 0.381(14) 1 calc R . P A 1
H11B H 0.183476 0.731064 0.765310 0.070 Uiso 0.381(14) 1 calc R . P A 1
Cl21 Cl 0.009(2) 0.2700(14) 0.7121(4) 0.039(5) Uani 0.473(13) 1 d D U P B 2
Cl22 Cl -0.1818(14) 0.3678(8) 0.6912(3) 0.077(5) Uani 0.473(13) 1 d D U P B 2
C218 C -0.123(3) 0.323(2) 0.7222(6) 0.058(7) Uani 0.473(13) 1 d D U P B 2
H21A H -0.188565 0.291338 0.730601 0.070 Uiso 0.473(13) 1 calc R . P B 2
H21B H -0.098670 0.360261 0.736748 0.070 Uiso 0.473(13) 1 calc R . P B 2
Cl31 Cl 0.200(2) 0.7436(14) 0.7252(6) 0.031(8) Uani 0.147(9) 1 d D U P C 3
Cl32 Cl 0.239(4) 0.817(2) 0.7838(8) 0.053(10) Uani 0.147(9) 1 d D U P C 3
C318 C 0.133(6) 0.776(9) 0.7585(17) 0.044(12) Uani 0.147(9) 1 d D U P C 3
H31A H 0.067303 0.812306 0.753879 0.053 Uiso 0.147(9) 1 calc R . P C 3
H31B H 0.091221 0.733818 0.767952 0.053 Uiso 0.147(9) 1 calc R . P C 3
Ir1 Ir 0.07143(5) 0.67985(3) 0.57447(2) 0.01448(13) Uani 1 1 d . . . . .
O1 O -0.0529(10) 0.7729(5) 0.5765(2) 0.023(2) Uani 1 1 d . . . . .
O2 O 0.2783(10) 0.8471(5) 0.6199(2) 0.024(2) Uani 1 1 d . U . . .
N1 N 0.0253(11) 0.6412(6) 0.6138(3) 0.019(2) Uani 1 1 d . U . . .
N2 N 0.1194(11) 0.7038(6) 0.5331(3) 0.019(3) Uani 1 1 d . U . . .
N3 N 0.2084(10) 0.7543(6) 0.5926(2) 0.012(2) Uani 1 1 d . U . . .
C1 C 0.0908(14) 0.6456(8) 0.6380(3) 0.020(3) Uani 1 1 d . U . . .
H1 H 0.165710 0.673799 0.638269 0.024 Uiso 1 1 calc R . . . .
C2 C 0.0514(15) 0.6092(8) 0.6634(3) 0.027(3) Uani 1 1 d . U . . .
H2 H 0.101208 0.612404 0.680190 0.033 Uiso 1 1 calc R . . . .
C3 C -0.0549(16) 0.5706(8) 0.6638(3) 0.029(3) Uani 1 1 d . U . . .
H3 H -0.080096 0.546718 0.680922 0.035 Uiso 1 1 calc R . . . .
C4 C -0.1291(15) 0.5651(8) 0.6395(3) 0.026(3) Uani 1 1 d . U . . .
C5 C -0.2466(16) 0.5271(8) 0.6364(3) 0.033(3) Uani 1 1 d . U . . .
H5 H -0.285029 0.506454 0.652881 0.040 Uiso 1 1 calc R . . . .
C6 C -0.3028(15) 0.5202(9) 0.6112(4) 0.032(3) Uani 1 1 d . U . . .
H6 H -0.380063 0.494363 0.610446 0.038 Uiso 1 1 calc R . . . .
C7 C -0.2539(15) 0.5492(8) 0.5853(3) 0.030(3) Uani 1 1 d . U . . .
C8 C -0.3041(16) 0.5383(10) 0.5580(4) 0.039(3) Uani 1 1 d . U . . .
H8 H -0.380296 0.511881 0.555715 0.047 Uiso 1 1 calc R . . . .
C9 C -0.2441(17) 0.5652(8) 0.5348(4) 0.037(3) Uani 1 1 d . U . . .
H9 H -0.279602 0.557054 0.516409 0.044 Uiso 1 1 calc R . . . .
C10 C -0.1322(15) 0.6046(9) 0.5367(4) 0.029(3) Uani 1 1 d . U . . .
H10 H -0.092815 0.621701 0.519698 0.035 Uiso 1 1 calc R . . . .
C11 C -0.0776(15) 0.6192(8) 0.5630(3) 0.024(3) Uani 1 1 d . U . . .
C12 C -0.1407(14) 0.5902(8) 0.5867(4) 0.025(3) Uani 1 1 d . U . . .
C13 C -0.0824(14) 0.6003(8) 0.6147(3) 0.020(2) Uani 1 1 d . U . . .
C14 C 0.0792(15) 0.7590(8) 0.5173(3) 0.023(3) Uani 1 1 d . U . . .
H14 H 0.023215 0.793415 0.525663 0.027 Uiso 1 1 calc R . . . .
C15 C 0.1158(15) 0.7691(9) 0.4885(3) 0.027(3) Uani 1 1 d . U . . .
H15 H 0.080089 0.807166 0.477257 0.032 Uiso 1 1 calc R . . . .
C16 C 0.2040(15) 0.7226(9) 0.4771(3) 0.028(3) Uani 1 1 d . U . . .
H16 H 0.235942 0.730995 0.458415 0.034 Uiso 1 1 calc R . . . .
C17 C 0.2467(15) 0.6629(8) 0.4932(3) 0.023(3) Uani 1 1 d . U . . .
C18 C 0.3342(13) 0.6079(8) 0.4836(3) 0.018(3) Uani 1 1 d . U . . .
H18 H 0.366797 0.611174 0.464723 0.021 Uiso 1 1 calc R . . . .
C19 C 0.3721(15) 0.5510(9) 0.5007(3) 0.026(3) Uani 1 1 d . U . . .
H19 H 0.431751 0.516835 0.493603 0.032 Uiso 1 1 calc R . . . .
C20 C 0.3231(13) 0.5420(9) 0.5293(3) 0.019(3) Uani 1 1 d . U . . .
C21 C 0.3552(13) 0.4850(8) 0.5477(3) 0.020(3) Uani 1 1 d . U . . .
H21 H 0.412935 0.448457 0.541644 0.024 Uiso 1 1 calc R . . . .
C22 C 0.3047(12) 0.4814(8) 0.5742(3) 0.019(3) Uani 1 1 d . U . . .
H22 H 0.327961 0.442247 0.586535 0.023 Uiso 1 1 calc R . . . .
C23 C 0.2192(12) 0.5337(8) 0.5838(3) 0.015(3) Uani 1 1 d . U . . .
H23 H 0.183030 0.528122 0.602252 0.018 Uiso 1 1 calc R . . . .
C24 C 0.1851(13) 0.5941(8) 0.5671(3) 0.014(3) Uani 1 1 d . U . . .
C25 C 0.2375(13) 0.5957(7) 0.5394(3) 0.016(3) Uani 1 1 d . U . . .
C26 C 0.2022(13) 0.6553(8) 0.5215(3) 0.016(3) Uani 1 1 d . U . . .
C27 C -0.0480(13) 0.8296(8) 0.5937(3) 0.018(3) Uani 1 1 d . U . . .
C28 C -0.1605(13) 0.8716(8) 0.5963(3) 0.019(3) Uani 1 1 d . U . . .
H28 H -0.232375 0.859019 0.585331 0.023 Uiso 1 1 calc R . . . .
C29 C -0.1640(14) 0.9306(8) 0.6148(3) 0.022(3) Uani 1 1 d . U . . .
H29 H -0.239026 0.958232 0.616689 0.027 Uiso 1 1 calc R . . . .
C30 C -0.0595(15) 0.9499(8) 0.6308(3) 0.022(3) Uani 1 1 d . U . . .
H30 H -0.063457 0.989419 0.644067 0.026 Uiso 1 1 calc R . . . .
C31 C 0.0474(14) 0.9120(8) 0.6273(3) 0.022(3) Uani 1 1 d . U . . .
H31 H 0.119471 0.927763 0.637511 0.027 Uiso 1 1 calc R . . . .
C32 C 0.0589(14) 0.8509(8) 0.6094(3) 0.017(3) Uani 1 1 d . U . . .
C33 C 0.1770(13) 0.8144(8) 0.6062(3) 0.014(3) Uani 1 1 d . U . . .
C34 C 0.3809(14) 0.8051(8) 0.6126(3) 0.018(3) Uani 1 1 d . U . . .
C35 C 0.5020(13) 0.8148(10) 0.6208(3) 0.024(3) Uani 1 1 d . U . . .
H35 H 0.526607 0.853567 0.633159 0.029 Uiso 1 1 calc R . . . .
C36 C 0.5856(15) 0.7659(8) 0.6102(3) 0.022(3) Uani 1 1 d . U . . .
H36 H 0.671542 0.770811 0.615174 0.026 Uiso 1 1 calc R . . . .
C37 C 0.5493(13) 0.7084(7) 0.5923(3) 0.016(3) Uani 1 1 d . U . . .
H37 H 0.611547 0.676114 0.585039 0.019 Uiso 1 1 calc R . . . .
C38 C 0.4246(12) 0.6969(8) 0.5847(3) 0.017(3) Uani 1 1 d . U . . .
H38 H 0.399495 0.657803 0.572595 0.020 Uiso 1 1 calc R . . . .
C39 C 0.3400(14) 0.7462(8) 0.5961(3) 0.018(3) Uani 1 1 d . U . . .
Cl3 Cl -0.2212(12) 0.6399(6) 1.0462(3) 0.070(3) Uani 0.5 1 d D U P D 4
Cl4 Cl -0.0571(19) 0.6392(11) 0.9969(3) 0.159(9) Uani 0.5 1 d D U P D 4
C119 C -0.186(5) 0.596(3) 1.0126(9) 0.16(3) Uani 0.5 1 d D U P D 4
H11C H -0.166622 0.543136 1.015835 0.187 Uiso 0.5 1 calc R . P D 4
H11D H -0.259303 0.598724 0.999647 0.187 Uiso 0.5 1 calc R . P D 4
Ir3 Ir -0.23666(5) 0.68421(3) 0.90931(2) 0.01640(13) Uani 1 1 d . . . . .
O5 O -0.3591(9) 0.5940(5) 0.9177(2) 0.024(3) Uani 1 1 d . . . . .
O6 O 0.0086(9) 0.5123(5) 0.9408(2) 0.017(2) Uani 1 1 d . U . . .
N7 N -0.2163(12) 0.6551(6) 0.8678(2) 0.022(3) Uani 1 1 d . U . . .
N8 N -0.2585(12) 0.7263(6) 0.9494(2) 0.024(3) Uani 1 1 d . U . . .
N9 N -0.0850(11) 0.6133(6) 0.9243(3) 0.018(2) Uani 1 1 d . U . . .
C79 C -0.1369(15) 0.6059(9) 0.8564(3) 0.026(3) Uani 1 1 d . U . . .
H79 H -0.084382 0.578776 0.868901 0.032 Uiso 1 1 calc R . . . .
C80 C -0.1277(17) 0.5927(10) 0.8269(3) 0.036(4) Uani 1 1 d . U . . .
H80 H -0.070374 0.557248 0.819748 0.044 Uiso 1 1 calc R . . . .
C81 C -0.2036(17) 0.6320(10) 0.8084(4) 0.038(4) Uani 1 1 d . U . . .
H81 H -0.198786 0.623734 0.788322 0.045 Uiso 1 1 calc R . . . .
C82 C -0.2867(15) 0.6837(10) 0.8192(3) 0.030(3) Uani 1 1 d . U . . .
C83 C -0.3696(18) 0.7276(10) 0.8023(4) 0.043(4) Uani 1 1 d . U . . .
H83 H -0.365605 0.724128 0.782018 0.052 Uiso 1 1 calc R . . . .
C84 C -0.4519(18) 0.7730(10) 0.8141(4) 0.041(4) Uani 1 1 d . U . . .
H84 H -0.506358 0.800362 0.802105 0.050 Uiso 1 1 calc R . . . .
C85 C -0.4609(17) 0.7819(9) 0.8446(4) 0.038(4) Uani 1 1 d . U . . .
C86 C -0.5472(17) 0.8274(10) 0.8587(4) 0.045(4) Uani 1 1 d . U . . .
H86 H -0.605120 0.855790 0.847935 0.054 Uiso 1 1 calc R . . . .
C87 C -0.5479(16) 0.8308(9) 0.8881(4) 0.037(4) Uani 1 1 d . U . . .
H87 H -0.608655 0.861060 0.897120 0.045 Uiso 1 1 calc R . . . .
C88 C -0.4629(14) 0.7916(8) 0.9054(4) 0.030(4) Uani 1 1 d . U . . .
H88 H -0.465136 0.796540 0.925654 0.036 Uiso 1 1 calc R . . . .
C89 C -0.3753(14) 0.7454(8) 0.8924(4) 0.022(3) Uani 1 1 d . U . . .
C90 C -0.3800(15) 0.7424(9) 0.8621(3) 0.025(3) Uani 1 1 d . U . . .
C91 C -0.2928(14) 0.6923(9) 0.8490(3) 0.026(3) Uani 1 1 d . U . . .
C92 C -0.3312(18) 0.7010(10) 0.9702(4) 0.045(5) Uani 1 1 d . U . . .
H92 H -0.378140 0.657447 0.966962 0.054 Uiso 1 1 calc R . . . .
C93 C -0.341(2) 0.7366(13) 0.9968(4) 0.069(6) Uani 1 1 d . U . . .
H93 H -0.393920 0.717445 1.011365 0.083 Uiso 1 1 calc R . . . .
C94 C -0.274(2) 0.7992(11) 1.0012(4) 0.058(5) Uani 1 1 d . U . . .
H94 H -0.282299 0.824724 1.018802 0.070 Uiso 1 1 calc R . . . .
C95 C -0.1916(15) 0.8268(10) 0.9801(4) 0.034(4) Uani 1 1 d . U . . .
C96 C -0.1143(16) 0.8893(9) 0.9836(4) 0.035(4) Uani 1 1 d . U . . .
H96 H -0.111639 0.914194 1.001418 0.042 Uiso 1 1 calc R . . . .
C97 C -0.0444(15) 0.9135(9) 0.9614(4) 0.030(4) Uani 1 1 d . U . . .
H97 H 0.007566 0.955342 0.964031 0.037 Uiso 1 1 calc R . . . .
C98 C -0.0459(14) 0.8778(8) 0.9336(4) 0.027(3) Uani 1 1 d . U . . .
C99 C 0.0193(14) 0.9024(8) 0.9103(4) 0.029(3) Uani 1 1 d . U . . .
H99 H 0.073391 0.943599 0.912031 0.034 Uiso 1 1 calc R . . . .
C100 C 0.0067(14) 0.8674(9) 0.8840(4) 0.029(4) Uani 1 1 d . U . . .
H100 H 0.049848 0.885675 0.867680 0.035 Uiso 1 1 calc R . . . .
C101 C -0.0702(14) 0.8047(8) 0.8816(3) 0.027(3) Uani 1 1 d . U . . .
H101 H -0.080070 0.782355 0.863358 0.032 Uiso 1 1 calc R . . . .
C102 C -0.1312(14) 0.7750(8) 0.9047(3) 0.021(3) Uani 1 1 d . U . . .
C103 C -0.1202(13) 0.8142(8) 0.9307(3) 0.019(3) Uani 1 1 d . U . . .
C104 C -0.1892(14) 0.7890(8) 0.9547(3) 0.024(3) Uani 1 1 d . U . . .
C105 C -0.3350(12) 0.5299(8) 0.9284(3) 0.016(3) Uani 1 1 d . . . . .
C106 C -0.4356(14) 0.4802(8) 0.9323(3) 0.019(3) Uani 1 1 d . . . . .
H106 H -0.516454 0.494373 0.925841 0.022 Uiso 1 1 calc R . . . .
C107 C -0.4225(16) 0.4126(8) 0.9451(3) 0.025(4) Uani 1 1 d . . . . .
H107 H -0.493754 0.381952 0.947585 0.030 Uiso 1 1 calc R . . . .
C108 C -0.3059(14) 0.3891(8) 0.9542(3) 0.019(4) Uani 1 1 d . . . . .
H108 H -0.296367 0.342669 0.963181 0.023 Uiso 1 1 calc R . . . .
C109 C -0.2035(14) 0.4342(9) 0.9499(3) 0.024(4) Uani 1 1 d . . . . .
H109 H -0.122872 0.417771 0.955695 0.029 Uiso 1 1 calc R . . . .
C110 C -0.2158(15) 0.5044(8) 0.9371(3) 0.019(3) Uani 1 1 d . . . . .
C111 C -0.1022(13) 0.5452(8) 0.9334(3) 0.014(3) Uani 1 1 d . U . . .
C112 C 0.1003(13) 0.5625(8) 0.9350(3) 0.016(3) Uani 1 1 d . U . . .
C113 C 0.2274(13) 0.5550(8) 0.9387(3) 0.019(3) Uani 1 1 d . U . . .
H113 H 0.262843 0.510955 0.945940 0.022 Uiso 1 1 calc R . . . .
C114 C 0.3016(14) 0.6146(8) 0.9313(3) 0.025(3) Uani 1 1 d . U . . .
H114 H 0.390231 0.610741 0.932597 0.030 Uiso 1 1 calc R . . . .
C115 C 0.2477(14) 0.6802(8) 0.9221(3) 0.025(3) Uani 1 1 d . U . . .
H115 H 0.299556 0.721245 0.918007 0.030 Uiso 1 1 calc R . . . .
C116 C 0.1182(14) 0.6859(9) 0.9188(3) 0.024(3) Uani 1 1 d . U . . .
H116 H 0.081123 0.730188 0.912232 0.029 Uiso 1 1 calc R . . . .
C117 C 0.0454(13) 0.6260(8) 0.9252(3) 0.017(3) Uani 1 1 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
Ir2 O3 2.130(11) . ?
Ir2 N4 2.046(11) . ?
Ir2 N5 2.035(12) . ?
Ir2 N6 2.147(13) . ?
Ir2 C50 2.006(17) . ?
Ir2 C63 2.007(15) . ?
O3 C66 1.301(17) . ?
O4 C72 1.382(18) . ?
O4 C73 1.409(19) . ?
N4 C40 1.341(19) . ?
N4 C52 1.379(18) . ?
N5 C53 1.34(2) . ?
N5 C65 1.36(2) . ?
N6 C72 1.341(19) . ?
N6 C78 1.41(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.36(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.40(2) . ?
C43 C44 1.42(2) . ?
C43 C52 1.39(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.34(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.44(2) . ?
C46 C47 1.39(2) . ?
C46 C51 1.41(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.34(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.41(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.40(2) . ?
C50 C51 1.40(2) . ?
C51 C52 1.42(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.37(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.40(3) . ?
C56 C57 1.43(3) . ?
C56 C65 1.43(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.35(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.43(3) . ?
C59 C60 1.35(3) . ?
C59 C64 1.42(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.39(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.41(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.37(2) . ?
C63 C64 1.43(2) . ?
C64 C65 1.39(2) . ?
C66 C67 1.42(2) . ?
C66 C71 1.41(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.38(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.40(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.36(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.41(2) . ?
C71 C72 1.43(2) . ?
C73 C74 1.39(2) . ?
C73 C78 1.35(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.39(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.39(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.39(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.37(2) . ?
Cl1 C118 1.75(3) . ?
Cl2 C118 1.77(3) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
Cl21 C218 1.78(2) . ?
Cl22 C218 1.78(2) . ?
C218 H21A 0.9900 . ?
C218 H21B 0.9900 . ?
Cl31 C318 1.81(3) . ?
Cl32 C318 1.80(3) . ?
C318 H31A 0.9900 . ?
C318 H31B 0.9900 . ?
Ir1 O1 2.155(10) . ?
Ir1 N1 2.031(12) . ?
Ir1 N2 2.048(12) . ?
Ir1 N3 2.166(11) . ?
Ir1 C11 2.008(17) . ?
Ir1 C24 2.008(14) . ?
O1 C27 1.308(17) . ?
O2 C33 1.390(16) . ?
O2 C34 1.378(17) . ?
N1 C1 1.329(18) . ?
N1 C13 1.370(19) . ?
N2 C14 1.319(18) . ?
N2 C26 1.362(17) . ?
N3 C33 1.310(17) . ?
N3 C39 1.421(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.42(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 C5 1.44(2) . ?
C4 C13 1.41(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.33(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.42(2) . ?
C7 C8 1.40(2) . ?
C7 C12 1.42(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.35(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.40(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(2) . ?
C11 C12 1.40(2) . ?
C12 C13 1.46(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(2) . ?
C17 C18 1.44(2) . ?
C17 C26 1.409(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.37(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.443(19) . ?
C20 C21 1.39(2) . ?
C20 C25 1.419(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.351(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(19) . ?
C24 C25 1.410(18) . ?
C25 C26 1.420(19) . ?
C27 C28 1.428(19) . ?
C27 C32 1.41(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.38(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.39(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.34(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(2) . ?
C32 C33 1.43(2) . ?
C34 C35 1.358(19) . ?
C34 C39 1.39(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.35(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(19) . ?
Cl3 C119 1.81(3) . ?
Cl4 C119 1.75(3) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
Ir3 O5 2.135(10) . ?
Ir3 N7 2.024(12) . ?
Ir3 N8 2.039(12) . ?
Ir3 N9 2.185(12) . ?
Ir3 C89 2.014(16) . ?
Ir3 C102 2.012(15) . ?
O5 C105 1.297(17) . ?
O6 C111 1.370(16) . ?
O6 C112 1.367(16) . ?
N7 C79 1.343(19) . ?
N7 C91 1.376(18) . ?
N8 C92 1.324(19) . ?
N8 C104 1.384(18) . ?
N9 C111 1.326(18) . ?
N9 C117 1.411(18) . ?
C79 H79 0.9500 . ?
C79 C80 1.40(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.39(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.39(2) . ?
C82 C83 1.43(2) . ?
C82 C91 1.404(19) . ?
C83 H83 0.9500 . ?
C83 C84 1.33(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.43(2) . ?
C85 C86 1.40(3) . ?
C85 C90 1.39(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.37(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.41(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.40(2) . ?
C89 C90 1.41(2) . ?
C90 C91 1.44(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.41(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.36(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.41(2) . ?
C95 C96 1.42(2) . ?
C95 C104 1.37(2) . ?
C96 H96 0.9500 . ?
C96 C97 1.35(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.45(2) . ?
C98 C99 1.37(2) . ?
C98 C103 1.41(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.39(2) . ?
C100 H100 0.9500 . ?
C100 C101 1.41(2) . ?
C101 H101 0.9500 . ?
C101 C102 1.37(2) . ?
C102 C103 1.42(2) . ?
C103 C104 1.42(2) . ?
C105 C106 1.42(2) . ?
C105 C110 1.41(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.375(19) . ?
C107 H107 0.9500 . ?
C107 C108 1.38(2) . ?
C108 H108 0.9500 . ?
C108 C109 1.38(2) . ?
C109 H109 0.9500 . ?
C109 C110 1.419(19) . ?
C110 C111 1.43(2) . ?
C112 C113 1.37(2) . ?
C112 C117 1.375(19) . ?
C113 H113 0.9500 . ?
C113 C114 1.388(19) . ?
C114 H114 0.9500 . ?
C114 C115 1.39(2) . ?
C115 H115 0.9500 . ?
C115 C116 1.39(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.37(2) . ?

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
O3 Ir2 N6 86.9(5) . . ?
N4 Ir2 O3 90.4(5) . . ?
N4 Ir2 N6 93.8(5) . . ?
N5 Ir2 O3 92.0(5) . . ?
N5 Ir2 N4 176.1(6) . . ?
N5 Ir2 N6 89.4(5) . . ?
C50 Ir2 O3 84.2(5) . . ?
C50 Ir2 N4 81.1(6) . . ?
C50 Ir2 N5 96.1(6) . . ?
C50 Ir2 N6 169.7(6) . . ?
C50 Ir2 C63 91.7(6) . . ?
C63 Ir2 O3 171.8(6) . . ?
C63 Ir2 N4 96.1(6) . . ?
C63 Ir2 N5 81.3(6) . . ?
C63 Ir2 N6 97.7(6) . . ?
C66 O3 Ir2 128.5(10) . . ?
C72 O4 C73 104.9(12) . . ?
C40 N4 Ir2 128.7(11) . . ?
C40 N4 C52 117.7(13) . . ?
C52 N4 Ir2 113.5(10) . . ?
C53 N5 Ir2 127.2(12) . . ?
C53 N5 C65 118.9(14) . . ?
C65 N5 Ir2 113.8(11) . . ?
C72 N6 Ir2 121.8(11) . . ?
C72 N6 C78 106.7(13) . . ?
C78 N6 Ir2 131.5(10) . . ?
N4 C40 H40 119.2 . . ?
N4 C40 C41 121.6(15) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(16) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(14) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 126.1(15) . . ?
C52 C43 C42 116.9(14) . . ?
C52 C43 C44 117.0(15) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.1(15) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 118.5 . . ?
C44 C45 C46 123.1(15) . . ?
C46 C45 H45 118.5 . . ?
C47 C46 C45 126.3(16) . . ?
C47 C46 C51 118.3(16) . . ?
C51 C46 C45 115.4(16) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(17) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 117.9 . . ?
C47 C48 C49 124.2(17) . . ?
C49 C48 H48 117.9 . . ?
C48 C49 H49 120.9 . . ?
C50 C49 C48 118.1(16) . . ?
C50 C49 H49 120.9 . . ?
C49 C50 Ir2 129.1(13) . . ?
C49 C50 C51 117.4(15) . . ?
C51 C50 Ir2 113.5(12) . . ?
C46 C51 C52 121.0(15) . . ?
C50 C51 C46 122.6(16) . . ?
C50 C51 C52 116.3(14) . . ?
N4 C52 C43 123.3(15) . . ?
N4 C52 C51 115.4(13) . . ?
C43 C52 C51 121.3(14) . . ?
N5 C53 H53 118.6 . . ?
N5 C53 C54 122.9(18) . . ?
C54 C53 H53 118.6 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(19) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.6(19) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 125.2(19) . . ?
C55 C56 C65 118.1(18) . . ?
C57 C56 C65 117(2) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.9(19) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 117.7 . . ?
C57 C58 C59 124.6(19) . . ?
C59 C58 H58 117.7 . . ?
C60 C59 C58 125.8(19) . . ?
C60 C59 C64 118.4(19) . . ?
C64 C59 C58 115.7(19) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120(2) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 122(2) . . ?
C62 C61 H61 119.2 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121(2) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 Ir2 132.3(15) . . ?
C62 C63 C64 115.6(16) . . ?
C64 C63 Ir2 112.0(12) . . ?
C59 C64 C63 123.2(17) . . ?
C65 C64 C59 120.4(18) . . ?
C65 C64 C63 116.5(15) . . ?
N5 C65 C56 120.9(17) . . ?
N5 C65 C64 116.3(15) . . ?
C64 C65 C56 122.6(17) . . ?
O3 C66 C67 116.1(14) . . ?
O3 C66 C71 126.3(15) . . ?
C71 C66 C67 117.6(15) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.9(16) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.3 . . ?
C67 C68 C69 121.4(17) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.3(17) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(17) . . ?
C71 C70 H70 120.3 . . ?
C66 C71 C70 121.3(16) . . ?
C66 C71 C72 121.3(15) . . ?
C70 C71 C72 117.3(15) . . ?
O4 C72 C71 116.6(14) . . ?
N6 C72 O4 111.3(14) . . ?
N6 C72 C71 132.0(15) . . ?
C74 C73 O4 124.5(14) . . ?
C78 C73 O4 108.9(13) . . ?
C78 C73 C74 126.5(16) . . ?
C73 C74 H74 123.4 . . ?
C73 C74 C75 113.3(15) . . ?
C75 C74 H74 123.4 . . ?
C74 C75 H75 119.1 . . ?
C76 C75 C74 121.9(15) . . ?
C76 C75 H75 119.1 . . ?
C75 C76 H76 119.2 . . ?
C75 C76 C77 121.6(16) . . ?
C77 C76 H76 119.2 . . ?
C76 C77 H77 121.3 . . ?
C78 C77 C76 117.4(16) . . ?
C78 C77 H77 121.3 . . ?
C73 C78 N6 108.0(14) . . ?
C73 C78 C77 119.4(15) . . ?
C77 C78 N6 132.5(15) . . ?
Cl1 C118 Cl2 109(2) . . ?
Cl1 C118 H11A 109.8 . . ?
Cl1 C118 H11B 109.8 . . ?
Cl2 C118 H11A 109.8 . . ?
Cl2 C118 H11B 109.8 . . ?
H11A C118 H11B 108.2 . . ?
Cl21 C218 H21A 110.1 . . ?
Cl21 C218 H21B 110.1 . . ?
Cl22 C218 Cl21 108.1(17) . . ?
Cl22 C218 H21A 110.1 . . ?
Cl22 C218 H21B 110.1 . . ?
H21A C218 H21B 108.4 . . ?
Cl31 C318 H31A 108.1 . . ?
Cl31 C318 H31B 108.1 . . ?
Cl32 C318 Cl31 117(3) . . ?
Cl32 C318 H31A 108.1 . . ?
Cl32 C318 H31B 108.1 . . ?
H31A C318 H31B 107.3 . . ?
O1 Ir1 N3 84.6(4) . . ?
N1 Ir1 O1 94.8(4) . . ?
N1 Ir1 N2 172.0(5) . . ?
N1 Ir1 N3 91.5(5) . . ?
N2 Ir1 O1 91.6(4) . . ?
N2 Ir1 N3 93.9(4) . . ?
C11 Ir1 O1 87.6(5) . . ?
C11 Ir1 N1 81.9(6) . . ?
C11 Ir1 N2 93.7(5) . . ?
C11 Ir1 N3 169.2(5) . . ?
C24 Ir1 O1 172.6(5) . . ?
C24 Ir1 N1 91.9(5) . . ?
C24 Ir1 N2 81.5(5) . . ?
C24 Ir1 N3 98.5(5) . . ?
C24 Ir1 C11 90.2(6) . . ?
C27 O1 Ir1 128.6(9) . . ?
C34 O2 C33 105.4(10) . . ?
C1 N1 Ir1 128.3(10) . . ?
C1 N1 C13 116.6(13) . . ?
C13 N1 Ir1 114.8(10) . . ?
C14 N2 Ir1 127.5(11) . . ?
C14 N2 C26 118.9(13) . . ?
C26 N2 Ir1 113.6(9) . . ?
C33 N3 Ir1 122.8(9) . . ?
C33 N3 C39 106.5(12) . . ?
C39 N3 Ir1 130.2(10) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(15) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(16) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(15) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 127.9(15) . . ?
C3 C4 C13 115.8(15) . . ?
C13 C4 C5 116.2(15) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(15) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 118.2 . . ?
C5 C6 C7 123.6(15) . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C12 118.0(15) . . ?
C8 C7 C6 125.7(16) . . ?
C8 C7 C12 116.2(15) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(17) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.8(17) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(16) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 Ir1 132.3(13) . . ?
C10 C11 C12 115.4(15) . . ?
C12 C11 Ir1 112.2(11) . . ?
C7 C12 C13 118.0(14) . . ?
C11 C12 C7 124.8(15) . . ?
C11 C12 C13 117.2(14) . . ?
N1 C13 C4 124.5(14) . . ?
N1 C13 C12 113.5(13) . . ?
C4 C13 C12 121.8(14) . . ?
N2 C14 H14 118.6 . . ?
N2 C14 C15 122.8(15) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(15) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(15) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 125.7(14) . . ?
C16 C17 C26 118.1(14) . . ?
C26 C17 C18 116.2(13) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.4(13) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(15) . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 124.6(14) . . ?
C21 C20 C25 117.8(13) . . ?
C25 C20 C19 117.6(14) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(14) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(14) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(13) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 Ir1 132.3(11) . . ?
C23 C24 C25 115.3(12) . . ?
C25 C24 Ir1 112.4(10) . . ?
C20 C25 C26 120.1(13) . . ?
C24 C25 C20 123.1(13) . . ?
C24 C25 C26 116.8(13) . . ?
N2 C26 C17 121.8(13) . . ?
N2 C26 C25 115.6(13) . . ?
C17 C26 C25 122.5(13) . . ?
O1 C27 C28 116.2(13) . . ?
O1 C27 C32 124.7(13) . . ?
C32 C27 C28 119.1(14) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(14) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(14) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 118.0 . . ?
C30 C31 C32 124.0(15) . . ?
C32 C31 H31 118.0 . . ?
C27 C32 C33 121.8(13) . . ?
C31 C32 C27 117.4(14) . . ?
C31 C32 C33 120.7(14) . . ?
O2 C33 C32 115.9(12) . . ?
N3 C33 O2 112.5(12) . . ?
N3 C33 C32 131.6(13) . . ?
O2 C34 C39 108.4(12) . . ?
C35 C34 O2 128.0(14) . . ?
C35 C34 C39 123.6(15) . . ?
C34 C35 H35 122.0 . . ?
C36 C35 C34 116.1(15) . . ?
C36 C35 H35 122.0 . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(15) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(14) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 122.2 . . ?
C39 C38 C37 115.5(14) . . ?
C39 C38 H38 122.2 . . ?
C34 C39 N3 107.0(13) . . ?
C38 C39 N3 132.2(14) . . ?
C38 C39 C34 120.7(14) . . ?
Cl3 C119 H11C 109.9 . . ?
Cl3 C119 H11D 109.9 . . ?
Cl4 C119 Cl3 109(2) . . ?
Cl4 C119 H11C 109.9 . . ?
Cl4 C119 H11D 109.9 . . ?
H11C C119 H11D 108.3 . . ?
O5 Ir3 N9 86.5(4) . . ?
N7 Ir3 O5 92.2(4) . . ?
N7 Ir3 N8 173.1(5) . . ?
N7 Ir3 N9 94.2(5) . . ?
N8 Ir3 O5 93.0(4) . . ?
N8 Ir3 N9 90.7(5) . . ?
C89 Ir3 O5 92.8(5) . . ?
C89 Ir3 N7 81.2(6) . . ?
C89 Ir3 N8 94.0(6) . . ?
C89 Ir3 N9 175.3(6) . . ?
C102 Ir3 O5 173.9(5) . . ?
C102 Ir3 N7 93.0(6) . . ?
C102 Ir3 N8 81.6(6) . . ?
C102 Ir3 N9 96.1(5) . . ?
C102 Ir3 C89 85.0(6) . . ?
C105 O5 Ir3 130.0(9) . . ?
C112 O6 C111 105.9(10) . . ?
C79 N7 Ir3 128.5(10) . . ?
C79 N7 C91 116.7(13) . . ?
C91 N7 Ir3 114.7(10) . . ?
C92 N8 Ir3 127.5(11) . . ?
C92 N8 C104 118.1(14) . . ?
C104 N8 Ir3 114.4(10) . . ?
C111 N9 Ir3 123.6(10) . . ?
C111 N9 C117 106.3(12) . . ?
C117 N9 Ir3 130.0(9) . . ?
N7 C79 H79 118.3 . . ?
N7 C79 C80 123.3(16) . . ?
C80 C79 H79 118.3 . . ?
C79 C80 H80 120.5 . . ?
C81 C80 C79 118.9(17) . . ?
C81 C80 H80 120.5 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.7(16) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 C83 124.9(15) . . ?
C81 C82 C91 117.9(15) . . ?
C91 C82 C83 117.3(17) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.8(17) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 H84 119.0 . . ?
C83 C84 C85 121.9(17) . . ?
C85 C84 H84 119.0 . . ?
C86 C85 C84 125.3(17) . . ?
C90 C85 C84 119.0(18) . . ?
C90 C85 C86 115.8(17) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(17) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 118.4 . . ?
C86 C87 C88 123.2(17) . . ?
C88 C87 H87 118.4 . . ?
C87 C88 H88 120.5 . . ?
C89 C88 C87 118.9(17) . . ?
C89 C88 H88 120.5 . . ?
C88 C89 Ir3 130.7(13) . . ?
C88 C89 C90 115.8(15) . . ?
C90 C89 Ir3 113.4(12) . . ?
C85 C90 C89 126.3(17) . . ?
C85 C90 C91 118.5(16) . . ?
C89 C90 C91 115.2(14) . . ?
N7 C91 C82 123.3(15) . . ?
N7 C91 C90 115.1(13) . . ?
C82 C91 C90 121.5(14) . . ?
N8 C92 H92 119.0 . . ?
N8 C92 C93 122.1(17) . . ?
C93 C92 H92 119.0 . . ?
C92 C93 H93 120.7 . . ?
C94 C93 C92 118.6(18) . . ?
C94 C93 H93 120.7 . . ?
C93 C94 H94 119.3 . . ?
C93 C94 C95 121.3(17) . . ?
C95 C94 H94 119.3 . . ?
C94 C95 C96 124.7(16) . . ?
C104 C95 C94 115.9(16) . . ?
C104 C95 C96 119.4(16) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 C95 119.8(16) . . ?
C97 C96 H96 120.1 . . ?
C96 C97 H97 118.9 . . ?
C96 C97 C98 122.2(15) . . ?
C98 C97 H97 118.9 . . ?
C99 C98 C97 124.1(15) . . ?
C99 C98 C103 118.5(15) . . ?
C103 C98 C97 117.4(15) . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.3(15) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C101 119.8(15) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 118.9 . . ?
C102 C101 C100 122.2(16) . . ?
C102 C101 H101 118.9 . . ?
C101 C102 Ir3 132.4(12) . . ?
C101 C102 C103 115.9(14) . . ?
C103 C102 Ir3 111.7(11) . . ?
C98 C103 C102 123.0(14) . . ?
C98 C103 C104 118.8(14) . . ?
C102 C103 C104 118.2(13) . . ?
N8 C104 C103 113.8(13) . . ?
C95 C104 N8 123.9(15) . . ?
C95 C104 C103 122.2(15) . . ?
O5 C105 C106 118.4(12) . . ?
O5 C105 C110 125.9(13) . . ?
C110 C105 C106 115.7(13) . . ?
C105 C106 H106 118.2 . . ?
C107 C106 C105 123.5(14) . . ?
C107 C106 H106 118.2 . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C108 120.1(15) . . ?
C108 C107 H107 119.9 . . ?
C107 C108 H108 120.6 . . ?
C109 C108 C107 118.9(14) . . ?
C109 C108 H108 120.6 . . ?
C108 C109 H109 119.2 . . ?
C108 C109 C110 121.6(14) . . ?
C110 C109 H109 119.2 . . ?
C105 C110 C109 120.1(13) . . ?
C105 C110 C111 123.8(13) . . ?
C109 C110 C111 116.1(14) . . ?
O6 C111 C110 118.2(13) . . ?
N9 C111 O6 111.8(12) . . ?
N9 C111 C110 130.0(13) . . ?
O6 C112 C113 127.9(13) . . ?
O6 C112 C117 109.0(12) . . ?
C113 C112 C117 123.1(13) . . ?
C112 C113 H113 121.5 . . ?
C112 C113 C114 117.0(14) . . ?
C114 C113 H113 121.5 . . ?
C113 C114 H114 119.6 . . ?
C113 C114 C115 120.8(14) . . ?
C115 C114 H114 119.6 . . ?
C114 C115 H115 119.8 . . ?
C114 C115 C116 120.4(14) . . ?
C116 C115 H115 119.8 . . ?
C115 C116 H116 120.7 . . ?
C117 C116 C115 118.5(14) . . ?
C117 C116 H116 120.7 . . ?
C112 C117 N9 107.0(12) . . ?
C116 C117 N9 133.0(13) . . ?
C116 C117 C112 120.1(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir2 O3 C66 C67 -168.5(10) . . . . ?
Ir2 O3 C66 C71 13(2) . . . . ?
Ir2 N4 C40 C41 177.1(12) . . . . ?
Ir2 N4 C52 C43 -177.2(12) . . . . ?
Ir2 N4 C52 C51 4.2(17) . . . . ?
Ir2 N5 C53 C54 179.9(13) . . . . ?
Ir2 N5 C65 C56 -178.6(13) . . . . ?
Ir2 N5 C65 C64 -3.3(19) . . . . ?
Ir2 N6 C72 O4 180.0(8) . . . . ?
Ir2 N6 C72 C71 -3(2) . . . . ?
Ir2 N6 C78 C73 180.0(11) . . . . ?
Ir2 N6 C78 C77 3(2) . . . . ?
Ir2 C50 C51 C46 173.9(13) . . . . ?
Ir2 C50 C51 C52 -2.4(19) . . . . ?
Ir2 C63 C64 C59 178.0(13) . . . . ?
Ir2 C63 C64 C65 -1.3(19) . . . . ?
O3 C66 C67 C68 178.5(14) . . . . ?
O3 C66 C71 C70 -177.4(15) . . . . ?
O3 C66 C71 C72 5(2) . . . . ?
O4 C73 C74 C75 -176.5(14) . . . . ?
O4 C73 C78 N6 0.5(17) . . . . ?
O4 C73 C78 C77 178.1(13) . . . . ?
N4 C40 C41 C42 -1(3) . . . . ?
N5 C53 C54 C55 1(3) . . . . ?
C40 N4 C52 C43 -1(2) . . . . ?
C40 N4 C52 C51 -179.6(14) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C41 C42 C43 C44 -178.2(16) . . . . ?
C41 C42 C43 C52 0(2) . . . . ?
C42 C43 C44 C45 179.7(16) . . . . ?
C42 C43 C52 N4 0(2) . . . . ?
C42 C43 C52 C51 178.9(14) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C44 C43 C52 N4 178.5(14) . . . . ?
C44 C43 C52 C51 -3(2) . . . . ?
C44 C45 C46 C47 -179.9(17) . . . . ?
C44 C45 C46 C51 2(3) . . . . ?
C45 C46 C47 C48 -177.8(18) . . . . ?
C45 C46 C51 C50 -179.1(16) . . . . ?
C45 C46 C51 C52 -3(2) . . . . ?
C46 C47 C48 C49 1(3) . . . . ?
C46 C51 C52 N4 -177.6(15) . . . . ?
C46 C51 C52 C43 4(2) . . . . ?
C47 C46 C51 C50 3(3) . . . . ?
C47 C46 C51 C52 178.6(16) . . . . ?
C47 C48 C49 C50 -5(3) . . . . ?
C48 C49 C50 Ir2 -172.9(13) . . . . ?
C48 C49 C50 C51 8(2) . . . . ?
C49 C50 C51 C46 -7(3) . . . . ?
C49 C50 C51 C52 177.0(15) . . . . ?
C50 C51 C52 N4 -1(2) . . . . ?
C50 C51 C52 C43 -179.9(15) . . . . ?
C51 C46 C47 C48 0(3) . . . . ?
C52 N4 C40 C41 1(2) . . . . ?
C52 C43 C44 C45 2(2) . . . . ?
C53 N5 C65 C56 1(2) . . . . ?
C53 N5 C65 C64 176.6(15) . . . . ?
C53 C54 C55 C56 -4(3) . . . . ?
C54 C55 C56 C57 -175.9(18) . . . . ?
C54 C55 C56 C65 5(3) . . . . ?
C55 C56 C57 C58 178.2(18) . . . . ?
C55 C56 C65 N5 -4(3) . . . . ?
C55 C56 C65 C64 -178.7(17) . . . . ?
C56 C57 C58 C59 2(3) . . . . ?
C57 C56 C65 N5 177.0(15) . . . . ?
C57 C56 C65 C64 2(3) . . . . ?
C57 C58 C59 C60 -178.2(19) . . . . ?
C57 C58 C59 C64 -1(3) . . . . ?
C58 C59 C60 C61 -179.3(18) . . . . ?
C58 C59 C64 C63 -178.7(15) . . . . ?
C58 C59 C64 C65 1(2) . . . . ?
C59 C60 C61 C62 -4(3) . . . . ?
C59 C64 C65 N5 -176.3(15) . . . . ?
C59 C64 C65 C56 -1(3) . . . . ?
C60 C59 C64 C63 -2(3) . . . . ?
C60 C59 C64 C65 177.8(17) . . . . ?
C60 C61 C62 C63 2(3) . . . . ?
C61 C62 C63 Ir2 -177.9(13) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C62 C63 C64 C59 -1(2) . . . . ?
C62 C63 C64 C65 180.0(15) . . . . ?
C63 C64 C65 N5 3(2) . . . . ?
C63 C64 C65 C56 178.3(16) . . . . ?
C64 C59 C60 C61 4(3) . . . . ?
C65 N5 C53 C54 0(3) . . . . ?
C65 C56 C57 C58 -3(3) . . . . ?
C66 C67 C68 C69 0(2) . . . . ?
C66 C71 C72 O4 166.8(13) . . . . ?
C66 C71 C72 N6 -10(3) . . . . ?
C67 C66 C71 C70 4(2) . . . . ?
C67 C66 C71 C72 -173.9(14) . . . . ?
C67 C68 C69 C70 2(3) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C69 C70 C71 C66 -2(2) . . . . ?
C69 C70 C71 C72 175.6(15) . . . . ?
C70 C71 C72 O4 -11(2) . . . . ?
C70 C71 C72 N6 172.3(16) . . . . ?
C71 C66 C67 C68 -3(2) . . . . ?
C72 O4 C73 C74 177.9(15) . . . . ?
C72 O4 C73 C78 -0.2(16) . . . . ?
C72 N6 C78 C73 -0.6(17) . . . . ?
C72 N6 C78 C77 -177.8(16) . . . . ?
C73 O4 C72 N6 -0.2(16) . . . . ?
C73 O4 C72 C71 -177.5(13) . . . . ?
C73 C74 C75 C76 -1(2) . . . . ?
C74 C73 C78 N6 -177.6(15) . . . . ?
C74 C73 C78 C77 0(3) . . . . ?
C74 C75 C76 C77 0(2) . . . . ?
C75 C76 C77 C78 1(2) . . . . ?
C76 C77 C78 N6 175.6(15) . . . . ?
C76 C77 C78 C73 -1(2) . . . . ?
C78 N6 C72 O4 0.5(17) . . . . ?
C78 N6 C72 C71 177.3(15) . . . . ?
C78 C73 C74 C75 1(2) . . . . ?
Ir1 O1 C27 C28 -162.0(9) . . . . ?
Ir1 O1 C27 C32 17.6(19) . . . . ?
Ir1 N1 C1 C2 -173.6(10) . . . . ?
Ir1 N1 C13 C4 176.9(11) . . . . ?
Ir1 N1 C13 C12 2.2(15) . . . . ?
Ir1 N2 C14 C15 -178.0(11) . . . . ?
Ir1 N2 C26 C17 -179.7(11) . . . . ?
Ir1 N2 C26 C25 2.1(15) . . . . ?
Ir1 N3 C33 O2 170.2(8) . . . . ?
Ir1 N3 C33 C32 -9(2) . . . . ?
Ir1 N3 C39 C34 -171.5(9) . . . . ?
Ir1 N3 C39 C38 14(2) . . . . ?
Ir1 C11 C12 C7 175.7(12) . . . . ?
Ir1 C11 C12 C13 -7.1(17) . . . . ?
Ir1 C24 C25 C20 178.5(10) . . . . ?
Ir1 C24 C25 C26 -0.6(15) . . . . ?
O1 C27 C28 C29 177.5(13) . . . . ?
O1 C27 C32 C31 -178.6(13) . . . . ?
O1 C27 C32 C33 5(2) . . . . ?
O2 C34 C35 C36 -179.2(14) . . . . ?
O2 C34 C39 N3 1.7(16) . . . . ?
O2 C34 C39 C38 177.1(12) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
N2 C14 C15 C16 -5(2) . . . . ?
C1 N1 C13 C4 2(2) . . . . ?
C1 N1 C13 C12 -172.7(12) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 -178.8(15) . . . . ?
C2 C3 C4 C13 2(2) . . . . ?
C3 C4 C5 C6 -173.6(16) . . . . ?
C3 C4 C13 N1 -3(2) . . . . ?
C3 C4 C13 C12 171.0(13) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C4 C13 N1 177.5(13) . . . . ?
C5 C4 C13 C12 -8(2) . . . . ?
C5 C6 C7 C8 174.4(16) . . . . ?
C5 C6 C7 C12 -2(2) . . . . ?
C6 C7 C8 C9 -175.9(16) . . . . ?
C6 C7 C12 C11 176.8(14) . . . . ?
C6 C7 C12 C13 0(2) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C7 C12 C13 N1 -179.3(13) . . . . ?
C7 C12 C13 C4 6(2) . . . . ?
C8 C7 C12 C11 0(2) . . . . ?
C8 C7 C12 C13 -177.5(14) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C9 C10 C11 Ir1 -174.1(12) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C10 C11 C12 C13 176.3(13) . . . . ?
C11 C12 C13 N1 3.3(19) . . . . ?
C11 C12 C13 C4 -171.5(14) . . . . ?
C12 C7 C8 C9 1(2) . . . . ?
C13 N1 C1 C2 0(2) . . . . ?
C13 C4 C5 C6 6(2) . . . . ?
C14 N2 C26 C17 1(2) . . . . ?
C14 N2 C26 C25 -177.6(12) . . . . ?
C14 C15 C16 C17 6(2) . . . . ?
C15 C16 C17 C18 176.9(14) . . . . ?
C15 C16 C17 C26 -4(2) . . . . ?
C16 C17 C18 C19 179.7(15) . . . . ?
C16 C17 C26 N2 0(2) . . . . ?
C16 C17 C26 C25 178.5(13) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C18 C17 C26 N2 179.9(12) . . . . ?
C18 C17 C26 C25 -2(2) . . . . ?
C18 C19 C20 C21 178.8(14) . . . . ?
C18 C19 C20 C25 -2(2) . . . . ?
C19 C20 C21 C22 179.7(14) . . . . ?
C19 C20 C25 C24 -178.6(13) . . . . ?
C19 C20 C25 C26 0(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C20 C25 C26 N2 179.9(12) . . . . ?
C20 C25 C26 C17 2(2) . . . . ?
C21 C20 C25 C24 1(2) . . . . ?
C21 C20 C25 C26 179.6(13) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 Ir1 -177.8(10) . . . . ?
C22 C23 C24 C25 3.6(19) . . . . ?
C23 C24 C25 C20 -2.6(19) . . . . ?
C23 C24 C25 C26 178.4(12) . . . . ?
C24 C25 C26 N2 -1.1(18) . . . . ?
C24 C25 C26 C17 -179.3(13) . . . . ?
C25 C20 C21 C22 1(2) . . . . ?
C26 N2 C14 C15 2(2) . . . . ?
C26 C17 C18 C19 0(2) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C27 C32 C33 O2 171.4(12) . . . . ?
C27 C32 C33 N3 -9(2) . . . . ?
C28 C27 C32 C31 1(2) . . . . ?
C28 C27 C32 C33 -175.5(12) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C29 C30 C31 C32 -4(2) . . . . ?
C30 C31 C32 C27 2(2) . . . . ?
C30 C31 C32 C33 178.4(14) . . . . ?
C31 C32 C33 O2 -4.9(19) . . . . ?
C31 C32 C33 N3 174.4(14) . . . . ?
C32 C27 C28 C29 -2(2) . . . . ?
C33 O2 C34 C35 -179.9(15) . . . . ?
C33 O2 C34 C39 -3.1(15) . . . . ?
C33 N3 C39 C34 0.5(16) . . . . ?
C33 N3 C39 C38 -174.2(15) . . . . ?
C34 O2 C33 N3 3.6(15) . . . . ?
C34 O2 C33 C32 -177.0(12) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C34 C39 N3 178.7(14) . . . . ?
C35 C34 C39 C38 -6(2) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 N3 177.4(15) . . . . ?
C37 C38 C39 C34 3(2) . . . . ?
C39 N3 C33 O2 -2.5(16) . . . . ?
C39 N3 C33 C32 178.1(14) . . . . ?
C39 C34 C35 C36 4(2) . . . . ?
Ir3 O5 C105 C106 178.5(9) . . . . ?
Ir3 O5 C105 C110 -1(2) . . . . ?
Ir3 N7 C79 C80 -177.1(12) . . . . ?
Ir3 N7 C91 C82 175.4(12) . . . . ?
Ir3 N7 C91 C90 -3.7(17) . . . . ?
Ir3 N8 C92 C93 -177.8(17) . . . . ?
Ir3 N8 C104 C95 178.9(13) . . . . ?
Ir3 N8 C104 C103 2.7(16) . . . . ?
Ir3 N9 C111 O6 178.3(8) . . . . ?
Ir3 N9 C111 C110 -3(2) . . . . ?
Ir3 N9 C117 C112 -176.8(9) . . . . ?
Ir3 N9 C117 C116 4(2) . . . . ?
Ir3 C89 C90 C85 -176.3(13) . . . . ?
Ir3 C89 C90 C91 4.8(17) . . . . ?
Ir3 C102 C103 C98 176.6(11) . . . . ?
Ir3 C102 C103 C104 -4.7(17) . . . . ?
O5 C105 C106 C107 -176.1(13) . . . . ?
O5 C105 C110 C109 176.8(14) . . . . ?
O5 C105 C110 C111 -4(2) . . . . ?
O6 C112 C113 C114 -179.6(13) . . . . ?
O6 C112 C117 N9 -1.6(16) . . . . ?
O6 C112 C117 C116 177.8(12) . . . . ?
N7 C79 C80 C81 0(3) . . . . ?
N8 C92 C93 C94 0(4) . . . . ?
C79 N7 C91 C82 -3(2) . . . . ?
C79 N7 C91 C90 177.7(13) . . . . ?
C79 C80 C81 C82 0(3) . . . . ?
C80 C81 C82 C83 -180.0(17) . . . . ?
C80 C81 C82 C91 -2(2) . . . . ?
C81 C82 C83 C84 176.0(17) . . . . ?
C81 C82 C91 N7 4(2) . . . . ?
C81 C82 C91 C90 -177.4(15) . . . . ?
C82 C83 C84 C85 1(3) . . . . ?
C83 C82 C91 N7 -178.2(15) . . . . ?
C83 C82 C91 C90 1(2) . . . . ?
C83 C84 C85 C86 -178.4(19) . . . . ?
C83 C84 C85 C90 1(3) . . . . ?
C84 C85 C86 C87 179.2(17) . . . . ?
C84 C85 C90 C89 179.2(16) . . . . ?
C84 C85 C90 C91 -2(2) . . . . ?
C85 C86 C87 C88 2(3) . . . . ?
C85 C90 C91 N7 -179.8(14) . . . . ?
C85 C90 C91 C82 1(2) . . . . ?
C86 C85 C90 C89 -2(3) . . . . ?
C86 C85 C90 C91 177.3(15) . . . . ?
C86 C87 C88 C89 -2(3) . . . . ?
C87 C88 C89 Ir3 177.5(12) . . . . ?
C87 C88 C89 C90 0(2) . . . . ?
C88 C89 C90 C85 1(2) . . . . ?
C88 C89 C90 C91 -177.5(13) . . . . ?
C89 C90 C91 N7 -1(2) . . . . ?
C89 C90 C91 C82 -179.8(14) . . . . ?
C90 C85 C86 C87 0(3) . . . . ?
C91 N7 C79 C80 1(2) . . . . ?
C91 C82 C83 C84 -2(3) . . . . ?
C92 N8 C104 C95 0(2) . . . . ?
C92 N8 C104 C103 -176.4(15) . . . . ?
C92 C93 C94 C95 -2(4) . . . . ?
C93 C94 C95 C96 -177(2) . . . . ?
C93 C94 C95 C104 3(3) . . . . ?
C94 C95 C96 C97 -176.1(18) . . . . ?
C94 C95 C104 N8 -2(3) . . . . ?
C94 C95 C104 C103 174.0(16) . . . . ?
C95 C96 C97 C98 1(3) . . . . ?
C96 C95 C104 N8 178.3(15) . . . . ?
C96 C95 C104 C103 -6(3) . . . . ?
C96 C97 C98 C99 177.1(16) . . . . ?
C96 C97 C98 C103 -2(2) . . . . ?
C97 C98 C99 C100 -176.1(15) . . . . ?
C97 C98 C103 C102 179.0(14) . . . . ?
C97 C98 C103 C104 0(2) . . . . ?
C98 C99 C100 C101 -2(2) . . . . ?
C98 C103 C104 N8 -179.9(13) . . . . ?
C98 C103 C104 C95 4(2) . . . . ?
C99 C98 C103 C102 -1(2) . . . . ?
C99 C98 C103 C104 -179.2(14) . . . . ?
C99 C100 C101 C102 -2(2) . . . . ?
C100 C101 C102 Ir3 -175.4(12) . . . . ?
C100 C101 C102 C103 5(2) . . . . ?
C101 C102 C103 C98 -3(2) . . . . ?
C101 C102 C103 C104 175.3(14) . . . . ?
C102 C103 C104 N8 1(2) . . . . ?
C102 C103 C104 C95 -174.9(15) . . . . ?
C103 C98 C99 C100 3(2) . . . . ?
C104 N8 C92 C93 1(3) . . . . ?
C104 C95 C96 C97 4(3) . . . . ?
C105 C106 C107 C108 -2(2) . . . . ?
C105 C110 C111 O6 -175.3(13) . . . . ?
C105 C110 C111 N9 6(2) . . . . ?
C106 C105 C110 C109 -3(2) . . . . ?
C106 C105 C110 C111 176.7(13) . . . . ?
C106 C107 C108 C109 -1(2) . . . . ?
C107 C108 C109 C110 2(2) . . . . ?
C108 C109 C110 C105 0(2) . . . . ?
C108 C109 C110 C111 -179.0(13) . . . . ?
C109 C110 C111 O6 3.9(18) . . . . ?
C109 C110 C111 N9 -174.4(14) . . . . ?
C110 C105 C106 C107 3(2) . . . . ?
C111 O6 C112 C113 -179.7(14) . . . . ?
C111 O6 C112 C117 2.1(15) . . . . ?
C111 N9 C117 C112 0.4(16) . . . . ?
C111 N9 C117 C116 -178.9(16) . . . . ?
C112 O6 C111 N9 -1.9(15) . . . . ?
C112 O6 C111 C110 179.5(12) . . . . ?
C112 C113 C114 C115 3(2) . . . . ?
C113 C112 C117 N9 -179.9(13) . . . . ?
C113 C112 C117 C116 0(2) . . . . ?
C113 C114 C115 C116 -3(2) . . . . ?
C114 C115 C116 C117 1(2) . . . . ?
C115 C116 C117 N9 -179.9(15) . . . . ?
C115 C116 C117 C112 1(2) . . . . ?
C117 N9 C111 O6 0.9(15) . . . . ?
C117 N9 C111 C110 179.3(14) . . . . ?
C117 C112 C113 C114 -2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2063612'
loop_
_audit_author_name
_audit_author_address
'Shigeki Mori'
;Ehime University
Japan
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H24 Ir N3 O2, C H2 Cl2'
_chemical_formula_sum            'C40 H26 Cl2 Ir N3 O2'
_chemical_formula_weight         843.74
_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 0.0033 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'
Ir Ir -1.4442 7.9887 '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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4642(3)
_cell_length_b                   10.5088(2)
_cell_length_c                   15.5137(4)
_cell_angle_alpha                85.981(2)
_cell_angle_beta                 76.654(2)
_cell_angle_gamma                72.389(2)
_cell_volume                     1582.12(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23037
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    4.432
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6931
_reflns_number_total             7631
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.8126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C40 \\sim Cl11 \\sim Cl12 \\sim C140: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(Cl11)
\\sim Ueq, Uanis(Cl12) \\sim Ueq, Uanis(C140) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cl1, Cl2, C40, Cl11, Cl12, C140
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{Cl1, Cl2, C40} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl11, Cl12, C140}
5. Others
 Sof(Cl11)=Sof(Cl12)=Sof(C140)=Sof(H14A)=Sof(H14B)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C140(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C29(H29),
  C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.23223(2) 0.33319(2) 0.71854(2) 0.01373(5) Uani 1 1 d . . . . .
O1 O 0.5224(3) -0.0559(3) 0.65681(18) 0.0225(6) Uani 1 1 d . . . . .
O2 O 0.3435(3) 0.3574(3) 0.59513(17) 0.0202(6) Uani 1 1 d . . . . .
N1 N 0.1230(3) 0.3287(3) 0.8442(2) 0.0160(6) Uani 1 1 d . . . . .
N2 N 0.0824(3) 0.3077(3) 0.6542(2) 0.0227(7) Uani 1 1 d . . . . .
N3 N 0.3475(3) 0.1255(3) 0.7084(2) 0.0164(6) Uani 1 1 d . . . . .
C1 C -0.0059(4) 0.3241(4) 0.8695(3) 0.0202(8) Uani 1 1 d . . . . .
H1 H -0.055540 0.323366 0.825557 0.024 Uiso 1 1 calc R . . . .
C2 C -0.0706(4) 0.3204(4) 0.9589(3) 0.0262(9) Uani 1 1 d . . . . .
H2 H -0.162859 0.317186 0.974864 0.031 Uiso 1 1 calc R . . . .
C3 C -0.0006(4) 0.3213(4) 1.0231(3) 0.0258(9) Uani 1 1 d . . . . .
H3 H -0.043212 0.315711 1.083806 0.031 Uiso 1 1 calc R . . . .
C4 C 0.1336(4) 0.3303(4) 0.9994(3) 0.0214(8) Uani 1 1 d . . . . .
C5 C 0.2164(5) 0.3358(4) 1.0597(3) 0.0271(9) Uani 1 1 d . . . . .
H5 H 0.181793 0.328085 1.121427 0.033 Uiso 1 1 calc R . . . .
C6 C 0.3440(5) 0.3518(4) 1.0308(3) 0.0288(10) Uani 1 1 d . . . . .
H6 H 0.396283 0.354861 1.072730 0.035 Uiso 1 1 calc R . . . .
C7 C 0.4007(4) 0.3641(4) 0.9381(3) 0.0228(8) Uani 1 1 d . . . . .
C8 C 0.5289(5) 0.3864(4) 0.9030(3) 0.0282(10) Uani 1 1 d . . . . .
H8 H 0.585385 0.393143 0.941417 0.034 Uiso 1 1 calc R . . . .
C9 C 0.5720(4) 0.3986(4) 0.8125(3) 0.0267(9) Uani 1 1 d . . . . .
H9 H 0.658252 0.414464 0.789782 0.032 Uiso 1 1 calc R . . . .
C10 C 0.4932(4) 0.3883(4) 0.7530(3) 0.0240(9) Uani 1 1 d . . . . .
H10 H 0.527066 0.397538 0.691336 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3659(4) 0.3646(3) 0.7827(2) 0.0166(7) Uani 1 1 d . . . . .
C12 C 0.3230(4) 0.3552(4) 0.8762(2) 0.0179(8) Uani 1 1 d . . . . .
C13 C 0.1926(4) 0.3364(3) 0.9083(2) 0.0169(8) Uani 1 1 d . . . . .
C14 C 0.0692(4) 0.1953(5) 0.6269(3) 0.0314(10) Uani 1 1 d . . . . .
H14 H 0.130429 0.112245 0.639210 0.038 Uiso 1 1 calc R . . . .
C15 C -0.0312(5) 0.1952(6) 0.5811(4) 0.0436(13) Uani 1 1 d . . . . .
H15 H -0.038221 0.113320 0.563397 0.052 Uiso 1 1 calc R . . . .
C16 C -0.1189(5) 0.3134(6) 0.5618(3) 0.0437(13) Uani 1 1 d . . . . .
H16 H -0.186522 0.314125 0.530003 0.052 Uiso 1 1 calc R . . . .
C17 C -0.1091(5) 0.4331(5) 0.5890(3) 0.0344(11) Uani 1 1 d . . . . .
C18 C -0.1954(5) 0.5624(6) 0.5735(3) 0.0426(13) Uani 1 1 d . . . . .
H18 H -0.262558 0.571289 0.539655 0.051 Uiso 1 1 calc R . . . .
C19 C -0.1828(5) 0.6713(5) 0.6061(3) 0.0398(13) Uani 1 1 d . . . . .
H19 H -0.244568 0.755349 0.596305 0.048 Uiso 1 1 calc R . . . .
C20 C -0.0815(5) 0.6685(4) 0.6550(3) 0.0320(11) Uani 1 1 d . . . . .
C21 C -0.0669(5) 0.7807(5) 0.6895(3) 0.0354(11) Uani 1 1 d . . . . .
H21 H -0.127793 0.866629 0.682491 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0356(5) 0.7665(4) 0.7337(3) 0.0306(10) Uani 1 1 d . . . . .
H22 H 0.044706 0.843828 0.756958 0.037 Uiso 1 1 calc R . . . .
C23 C 0.1285(4) 0.6411(4) 0.7459(3) 0.0244(9) Uani 1 1 d . . . . .
H23 H 0.198703 0.635680 0.776576 0.029 Uiso 1 1 calc R . . . .
C24 C 0.1183(4) 0.5243(4) 0.7132(2) 0.0189(8) Uani 1 1 d . . . . .
C25 C 0.0093(4) 0.5422(4) 0.6683(2) 0.0224(9) Uani 1 1 d . . . . .
C26 C -0.0069(4) 0.4268(4) 0.6362(3) 0.0254(9) Uani 1 1 d . . . . .
C27 C 0.4606(4) 0.0784(4) 0.6478(3) 0.0176(8) Uani 1 1 d . . . . .
C28 C 0.4388(4) -0.0949(4) 0.7285(3) 0.0199(8) Uani 1 1 d . . . . .
C29 C 0.4579(4) -0.2220(4) 0.7643(3) 0.0243(9) Uani 1 1 d . . . . .
H29 H 0.534402 -0.295464 0.740539 0.029 Uiso 1 1 calc R . . . .
C30 C 0.3567(4) -0.2341(4) 0.8377(3) 0.0259(9) Uani 1 1 d . . . . .
H30 H 0.363996 -0.318623 0.865523 0.031 Uiso 1 1 calc R . . . .
C31 C 0.2456(4) -0.1258(4) 0.8710(3) 0.0261(9) Uani 1 1 d . . . . .
H31 H 0.177531 -0.139011 0.920175 0.031 Uiso 1 1 calc R . . . .
C32 C 0.2299(4) 0.0022(4) 0.8350(3) 0.0232(9) Uani 1 1 d . . . . .
H32 H 0.154728 0.076465 0.859181 0.028 Uiso 1 1 calc R . . . .
C33 C 0.3312(4) 0.0145(4) 0.7615(2) 0.0169(7) Uani 1 1 d . . . . .
C34 C 0.5246(4) 0.1454(4) 0.5749(3) 0.0187(8) Uani 1 1 d . . . . .
C35 C 0.4602(4) 0.2794(4) 0.5524(2) 0.0182(8) Uani 1 1 d . . . . .
C36 C 0.5281(4) 0.3323(4) 0.4756(2) 0.0211(8) Uani 1 1 d . . . . .
H36 H 0.485372 0.420192 0.457612 0.025 Uiso 1 1 calc R . . . .
C37 C 0.6522(4) 0.2629(4) 0.4262(3) 0.0229(8) Uani 1 1 d . . . . .
H37 H 0.694205 0.302863 0.375139 0.027 Uiso 1 1 calc R . . . .
C38 C 0.7181(4) 0.1331(4) 0.4501(3) 0.0280(9) Uani 1 1 d . . . . .
H38 H 0.805995 0.085286 0.416806 0.034 Uiso 1 1 calc R . . . .
C39 C 0.6533(4) 0.0759(4) 0.5229(3) 0.0260(9) Uani 1 1 d . . . . .
H39 H 0.696743 -0.013119 0.538504 0.031 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5819(2) 0.00777(18) 0.86723(13) 0.0565(5) Uani 0.853(3) 1 d D U P A 1
Cl2 Cl 0.83587(18) 0.0493(2) 0.88516(14) 0.0666(6) Uani 0.853(3) 1 d D U P A 1
C40 C 0.6754(7) 0.0299(8) 0.9403(5) 0.0502(15) Uani 0.853(3) 1 d D U P A 1
H40A H 0.690460 -0.048150 0.980394 0.060 Uiso 0.853(3) 1 calc R . P A 1
H40B H 0.621986 0.109987 0.977031 0.060 Uiso 0.853(3) 1 calc R . P A 1
Cl11 Cl 0.687(2) 0.042(2) 0.8189(13) 0.132(5) Uani 0.147(3) 1 d D U P A 2
Cl12 Cl 0.5814(17) 0.0116(16) 0.9984(12) 0.106(4) Uani 0.147(3) 1 d D U P A 2
C140 C 0.730(4) 0.029(7) 0.9196(17) 0.081(4) Uani 0.147(3) 1 d D U P A 2
H14A H 0.752665 0.109549 0.932214 0.098 Uiso 0.147(3) 1 calc R . P A 2
H14B H 0.810499 -0.050199 0.921174 0.098 Uiso 0.147(3) 1 calc R . P A 2


_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 O2 2.042(3) . ?
Ir1 N1 2.025(3) . ?
Ir1 N2 2.131(3) . ?
Ir1 N3 2.147(3) . ?
Ir1 C11 2.007(4) . ?
Ir1 C24 2.009(4) . ?
O1 C27 1.376(4) . ?
O1 C28 1.370(5) . ?
O2 C35 1.304(4) . ?
N1 C1 1.329(5) . ?
N1 C13 1.380(5) . ?
N2 C14 1.337(5) . ?
N2 C26 1.372(5) . ?
N3 C27 1.314(5) . ?
N3 C33 1.409(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(6) . ?
C4 C5 1.429(6) . ?
C4 C13 1.411(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.437(6) . ?
C7 C8 1.410(6) . ?
C7 C12 1.418(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C11 C12 1.422(5) . ?
C12 C13 1.409(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(7) . ?
C17 C18 1.425(7) . ?
C17 C26 1.413(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.337(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.431(7) . ?
C20 C21 1.391(7) . ?
C20 C25 1.413(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.412(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(5) . ?
C24 C25 1.429(6) . ?
C25 C26 1.413(6) . ?
C27 C34 1.431(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.372(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(5) . ?
C34 C35 1.422(5) . ?
C34 C39 1.409(5) . ?
C35 C36 1.410(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.361(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(6) . ?
C39 H39 0.9500 . ?
Cl1 C40 1.728(7) . ?
Cl2 C40 1.764(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Cl11 C140 1.71(2) . ?
Cl12 Cl12 1.78(4) 2_657 ?
Cl12 C140 1.79(2) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?

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
O2 Ir1 N2 86.77(12) . . ?
O2 Ir1 N3 87.54(11) . . ?
N1 Ir1 O2 173.80(11) . . ?
N1 Ir1 N2 96.68(13) . . ?
N1 Ir1 N3 97.36(12) . . ?
N2 Ir1 N3 93.47(12) . . ?
C11 Ir1 O2 94.84(13) . . ?
C11 Ir1 N1 81.50(14) . . ?
C11 Ir1 N2 177.13(13) . . ?
C11 Ir1 N3 88.97(13) . . ?
C11 Ir1 C24 97.39(15) . . ?
C24 Ir1 O2 88.16(12) . . ?
C24 Ir1 N1 87.36(13) . . ?
C24 Ir1 N2 80.28(15) . . ?
C24 Ir1 N3 172.60(13) . . ?
C28 O1 C27 104.9(3) . . ?
C35 O2 Ir1 128.8(2) . . ?
C1 N1 Ir1 127.2(3) . . ?
C1 N1 C13 118.8(3) . . ?
C13 N1 Ir1 114.0(2) . . ?
C14 N2 Ir1 129.2(3) . . ?
C14 N2 C26 118.1(4) . . ?
C26 N2 Ir1 112.6(3) . . ?
C27 N3 Ir1 123.0(3) . . ?
C27 N3 C33 105.0(3) . . ?
C33 N3 Ir1 131.9(2) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(4) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 125.6(4) . . ?
C3 C4 C13 117.7(4) . . ?
C13 C4 C5 116.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 124.8(4) . . ?
C8 C7 C12 116.6(4) . . ?
C12 C7 C6 118.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(4) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 Ir1 132.4(3) . . ?
C10 C11 C12 115.1(4) . . ?
C12 C11 Ir1 112.4(3) . . ?
C7 C12 C11 125.0(4) . . ?
C13 C12 C7 118.6(3) . . ?
C13 C12 C11 116.4(3) . . ?
N1 C13 C4 121.6(4) . . ?
N1 C13 C12 115.4(3) . . ?
C12 C13 C4 123.0(4) . . ?
N2 C14 H14 118.7 . . ?
N2 C14 C15 122.5(4) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 125.1(5) . . ?
C16 C17 C26 118.0(4) . . ?
C26 C17 C18 117.0(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 118.1 . . ?
C18 C19 C20 123.8(4) . . ?
C20 C19 H19 118.1 . . ?
C21 C20 C19 124.5(4) . . ?
C21 C20 C25 118.6(4) . . ?
C25 C20 C19 116.8(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.3(4) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 Ir1 130.8(3) . . ?
C23 C24 C25 115.6(4) . . ?
C25 C24 Ir1 113.6(3) . . ?
C20 C25 C24 123.1(4) . . ?
C20 C25 C26 119.3(4) . . ?
C26 C25 C24 117.5(3) . . ?
N2 C26 C17 121.9(4) . . ?
N2 C26 C25 115.8(4) . . ?
C17 C26 C25 122.3(4) . . ?
O1 C27 C34 117.0(3) . . ?
N3 C27 O1 113.3(3) . . ?
N3 C27 C34 129.6(3) . . ?
O1 C28 C29 126.8(4) . . ?
O1 C28 C33 108.6(3) . . ?
C33 C28 C29 124.5(4) . . ?
C28 C29 H29 122.5 . . ?
C28 C29 C30 115.0(4) . . ?
C30 C29 H29 122.5 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(4) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 122.0 . . ?
C33 C32 C31 116.1(4) . . ?
C33 C32 H32 122.0 . . ?
C28 C33 N3 108.1(3) . . ?
C28 C33 C32 120.4(3) . . ?
C32 C33 N3 131.5(3) . . ?
C35 C34 C27 121.7(3) . . ?
C39 C34 C27 119.1(4) . . ?
C39 C34 C35 119.1(4) . . ?
O2 C35 C34 126.3(3) . . ?
O2 C35 C36 116.8(3) . . ?
C36 C35 C34 116.9(3) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.8(4) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.7(4) . . ?
C39 C38 H38 120.7 . . ?
C34 C39 H39 119.0 . . ?
C38 C39 C34 122.0(4) . . ?
C38 C39 H39 119.0 . . ?
Cl1 C40 Cl2 112.1(4) . . ?
Cl1 C40 H40A 109.2 . . ?
Cl1 C40 H40B 109.2 . . ?
Cl2 C40 H40A 109.2 . . ?
Cl2 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
Cl12 Cl12 C140 140.0(19) 2_657 . ?
Cl11 C140 Cl12 105.3(17) . . ?
Cl11 C140 H14A 110.7 . . ?
Cl11 C140 H14B 110.7 . . ?
Cl12 C140 H14A 110.7 . . ?
Cl12 C140 H14B 110.7 . . ?
H14A C140 H14B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O2 C35 C34 13.3(6) . . . . ?
Ir1 O2 C35 C36 -167.7(3) . . . . ?
Ir1 N1 C1 C2 179.5(3) . . . . ?
Ir1 N1 C13 C4 -178.0(3) . . . . ?
Ir1 N1 C13 C12 4.2(4) . . . . ?
Ir1 N2 C14 C15 -176.5(4) . . . . ?
Ir1 N2 C26 C17 176.1(3) . . . . ?
Ir1 N2 C26 C25 -4.3(4) . . . . ?
Ir1 N3 C27 O1 176.1(2) . . . . ?
Ir1 N3 C27 C34 -5.2(6) . . . . ?
Ir1 N3 C33 C28 -176.2(3) . . . . ?
Ir1 N3 C33 C32 4.4(6) . . . . ?
Ir1 C11 C12 C7 175.7(3) . . . . ?
Ir1 C11 C12 C13 -4.6(4) . . . . ?
Ir1 C24 C25 C20 -178.5(3) . . . . ?
Ir1 C24 C25 C26 1.5(4) . . . . ?
O1 C27 C34 C35 171.5(3) . . . . ?
O1 C27 C34 C39 -7.0(5) . . . . ?
O1 C28 C29 C30 180.0(4) . . . . ?
O1 C28 C33 N3 0.4(4) . . . . ?
O1 C28 C33 C32 179.8(4) . . . . ?
O2 C35 C36 C37 178.2(4) . . . . ?
N1 C1 C2 C3 0.0(6) . . . . ?
N2 C14 C15 C16 0.8(8) . . . . ?
N3 C27 C34 C35 -7.1(6) . . . . ?
N3 C27 C34 C39 174.4(4) . . . . ?
C1 N1 C13 C4 4.4(5) . . . . ?
C1 N1 C13 C12 -173.5(3) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
C2 C3 C4 C5 178.3(4) . . . . ?
C2 C3 C4 C13 -0.9(6) . . . . ?
C3 C4 C5 C6 -176.4(4) . . . . ?
C3 C4 C13 N1 -2.3(5) . . . . ?
C3 C4 C13 C12 175.3(3) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C5 C4 C13 N1 178.4(3) . . . . ?
C5 C4 C13 C12 -3.9(5) . . . . ?
C5 C6 C7 C8 177.2(4) . . . . ?
C5 C6 C7 C12 -1.9(6) . . . . ?
C6 C7 C8 C9 -179.0(4) . . . . ?
C6 C7 C12 C11 -179.6(4) . . . . ?
C6 C7 C12 C13 0.8(5) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C7 C12 C13 N1 180.0(3) . . . . ?
C7 C12 C13 C4 2.2(5) . . . . ?
C8 C7 C12 C11 1.3(6) . . . . ?
C8 C7 C12 C13 -178.4(3) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 Ir1 -175.7(3) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C10 C11 C12 C7 -2.0(5) . . . . ?
C10 C11 C12 C13 177.7(3) . . . . ?
C11 C12 C13 N1 0.3(5) . . . . ?
C11 C12 C13 C4 -177.5(3) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
C13 N1 C1 C2 -3.1(5) . . . . ?
C13 C4 C5 C6 2.7(6) . . . . ?
C14 N2 C26 C17 -1.1(6) . . . . ?
C14 N2 C26 C25 178.5(4) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C15 C16 C17 C18 -179.5(5) . . . . ?
C15 C16 C17 C26 -0.1(7) . . . . ?
C16 C17 C18 C19 176.5(5) . . . . ?
C16 C17 C26 N2 1.1(7) . . . . ?
C16 C17 C26 C25 -178.6(4) . . . . ?
C17 C18 C19 C20 2.4(8) . . . . ?
C18 C17 C26 N2 -179.5(4) . . . . ?
C18 C17 C26 C25 0.9(6) . . . . ?
C18 C19 C20 C21 -179.9(5) . . . . ?
C18 C19 C20 C25 0.2(7) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C19 C20 C25 C24 177.8(4) . . . . ?
C19 C20 C25 C26 -2.2(6) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C20 C25 C26 N2 -178.0(4) . . . . ?
C20 C25 C26 C17 1.6(6) . . . . ?
C21 C20 C25 C24 -2.0(6) . . . . ?
C21 C20 C25 C26 177.9(4) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C22 C23 C24 Ir1 179.7(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C20 1.5(5) . . . . ?
C23 C24 C25 C26 -178.4(3) . . . . ?
C24 C25 C26 N2 2.0(5) . . . . ?
C24 C25 C26 C17 -178.4(4) . . . . ?
C25 C20 C21 C22 1.2(6) . . . . ?
C26 N2 C14 C15 0.2(7) . . . . ?
C26 C17 C18 C19 -2.9(7) . . . . ?
C27 O1 C28 C29 -179.7(4) . . . . ?
C27 O1 C28 C33 -0.8(4) . . . . ?
C27 N3 C33 C28 0.2(4) . . . . ?
C27 N3 C33 C32 -179.2(4) . . . . ?
C27 C34 C35 O2 3.3(6) . . . . ?
C27 C34 C35 C36 -175.7(4) . . . . ?
C27 C34 C39 C38 177.8(4) . . . . ?
C28 O1 C27 N3 0.9(4) . . . . ?
C28 O1 C27 C34 -177.9(3) . . . . ?
C28 C29 C30 C31 0.3(6) . . . . ?
C29 C28 C33 N3 179.4(4) . . . . ?
C29 C28 C33 C32 -1.2(6) . . . . ?
C29 C30 C31 C32 -1.8(7) . . . . ?
C30 C31 C32 C33 1.7(6) . . . . ?
C31 C32 C33 N3 179.0(4) . . . . ?
C31 C32 C33 C28 -0.2(6) . . . . ?
C33 N3 C27 O1 -0.7(4) . . . . ?
C33 N3 C27 C34 178.0(4) . . . . ?
C33 C28 C29 C30 1.2(6) . . . . ?
C34 C35 C36 C37 -2.7(6) . . . . ?
C35 C34 C39 C38 -0.8(6) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C36 C37 C38 C39 1.9(6) . . . . ?
C37 C38 C39 C34 -1.6(7) . . . . ?
C39 C34 C35 O2 -178.1(4) . . . . ?
C39 C34 C35 C36 2.9(5) . . . . ?
Cl12 Cl12 C140 Cl11 8(6) 2_657 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2063614'
loop_
_audit_author_name
_audit_author_address
'Shigeki Mori'
;Ehime University
Japan
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C39 H24 Ir N3 O2, 1.22(C H2 Cl2), 0.28(C6 H14)'
_chemical_formula_sum            'C41.88 H30.30 Cl2.45 Ir N3 O2'
_chemical_formula_weight         886.58
_chemical_absolute_configuration ?
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.15128(17)
_cell_length_b                   27.4566(6)
_cell_length_c                   14.7617(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.392(2)
_cell_angle_gamma                90
_cell_volume                     3622.66(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36645
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1749
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15485
_reflns_number_total             17479
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Flack x determined using 6509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         17479
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+2.1765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C79 = Cl2-C79
 1.78 with sigma of 0.02
 Cl3-C80 = Cl4-C80
 1.78 with sigma of 0.02
 Cl5-C87 = Cl6-C87
 1.78 with sigma of 0.02
 Cl7-C88 = Cl8-C88
 1.78 with sigma of 0.02
 C81-C82 = C82-C83 = C83-C84 = C84-C85 = C85-C86
 1.55 with sigma of 0.02
 Cl1-Cl2
 2.85 with sigma of 0.04
 Cl3-Cl4
 2.85 with sigma of 0.04
 Cl5-Cl6
 2.85 with sigma of 0.04
 Cl7-Cl8
 2.85 with sigma of 0.04
 C81-C83 = C82-C84 = C83-C85 = C84-C86
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
Cl1 \\sim Cl2 \\sim C79: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl3 \\sim Cl4 \\sim C80: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl5 \\sim Cl6 \\sim C87: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl7 \\sim Cl8 \\sim C88: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl7) \\sim Ueq, Uanis(Cl8) \\sim Ueq, Uanis(C88) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C53, C54, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7, Cl8, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, C82, C83, C84, C85, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(C81)+Sof(H81A)+Sof(H81B)+Sof(H81C)+Sof(C82)+Sof(H82A)+Sof(H82B)+
 Sof(C83)+Sof(H83A)+Sof(H83B)+Sof(C84)+Sof(H84A)+Sof(H84B)+Sof(C85)+Sof(H85A)+
 Sof(H85B)+Sof(C86)+Sof(H86A)+Sof(H86B)+Sof(H86C)]+1*[Sof(Cl5)+Sof(Cl6)+
 Sof(C87)+Sof(H87A)+Sof(H87B)]+1*[Sof(Cl7)+Sof(Cl8)+Sof(C88)+Sof(H88A)+
 Sof(H88B)]=1 with esd of 0.0005
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C87)=Sof(H87A)=Sof(H87B)=FVAR(2)
 Sof(Cl7)=Sof(Cl8)=Sof(C88)=Sof(H88A)=Sof(H88B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,
 H84B), C85(H85A,H85B), C87(H87A,H87B), C88(H88A,H88B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38),
 C39(H39), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51),
  C52(H52), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63),
 C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C76(H76),
  C77(H77), C78(H78)
6.c Idealised Me refined with riding coordinates:
 C81(H81A,H81B,H81C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.50915(4) 0.57836(2) 0.26540(2) 0.01891(9) Uani 1 1 d . . . . .
Ir2 Ir 0.62136(4) 0.38761(2) 0.76731(3) 0.02069(10) Uani 1 1 d . . . . .
O1 O 0.3869(7) 0.4848(3) 0.4717(5) 0.0306(17) Uani 1 1 d . . . . .
O2 O 0.4722(8) 0.6265(3) 0.3642(5) 0.0295(17) Uani 1 1 d . . . . .
O3 O 0.7337(8) 0.4586(3) 0.5331(5) 0.038(2) Uani 1 1 d . . . . .
O4 O 0.7094(7) 0.4527(3) 0.8219(5) 0.0293(16) Uani 1 1 d . . . . .
N1 N 0.2882(8) 0.5948(3) 0.1898(6) 0.0218(18) Uani 1 1 d . . . . .
N2 N 0.5666(8) 0.5352(3) 0.1678(5) 0.0181(16) Uani 1 1 d . . . . .
N3 N 0.4345(8) 0.5204(3) 0.3434(6) 0.0218(18) Uani 1 1 d . . . . .
N4 N 0.8351(9) 0.3558(3) 0.8260(5) 0.0185(17) Uani 1 1 d . . . . .
N5 N 0.5155(8) 0.3250(3) 0.7168(5) 0.0205(17) Uani 1 1 d . . . . .
N6 N 0.6810(8) 0.4074(3) 0.6396(6) 0.0247(18) Uani 1 1 d . . . . .
C1 C 0.2825(11) 0.6364(3) 0.1390(7) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.4236(10) 0.6591(3) 0.1397(6) 0.0186(19) Uani 1 1 d . . . . .
C3 C 0.5526(10) 0.6373(3) 0.1943(6) 0.0193(19) Uani 1 1 d . . . . .
C4 C 0.6882(11) 0.6601(4) 0.1918(6) 0.022(2) Uani 1 1 d . . . . .
H4 H 0.778886 0.646039 0.224847 0.027 Uiso 1 1 calc R . . . .
C5 C 0.6941(11) 0.7034(4) 0.1416(7) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.788413 0.717894 0.141850 0.035 Uiso 1 1 calc R . . . .
C6 C 0.5653(12) 0.7252(4) 0.0920(8) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.570722 0.754906 0.059908 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4264(10) 0.7028(4) 0.0896(6) 0.0206(19) Uani 1 1 d . . . . .
C8 C 0.2875(11) 0.7226(3) 0.0392(7) 0.027(2) Uani 1 1 d . . . . .
H8 H 0.288549 0.752110 0.005856 0.032 Uiso 1 1 calc R . . . .
C9 C 0.1544(11) 0.7003(4) 0.0377(7) 0.027(2) Uani 1 1 d . . . . .
H9 H 0.064773 0.714355 0.003188 0.032 Uiso 1 1 calc R . . . .
C10 C 0.1474(10) 0.6556(4) 0.0878(7) 0.022(2) Uani 1 1 d . . . . .
C11 C 0.0139(12) 0.6298(4) 0.0890(8) 0.030(2) Uani 1 1 d . . . . .
H11 H -0.079542 0.641582 0.055129 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0208(10) 0.5881(4) 0.1389(8) 0.032(3) Uani 1 1 d . . . . .
H12 H -0.067927 0.570236 0.139384 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1602(10) 0.5712(4) 0.1903(7) 0.025(2) Uani 1 1 d . . . . .
H13 H 0.163082 0.542364 0.226151 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7021(10) 0.5120(3) 0.1951(7) 0.020(2) Uani 1 1 d . . . . .
C15 C 0.7838(10) 0.5260(3) 0.2846(7) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.7215(10) 0.5632(3) 0.3319(6) 0.018(2) Uani 1 1 d . . . . .
C17 C 0.8074(11) 0.5800(5) 0.4139(6) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.770919 0.605598 0.446234 0.039 Uiso 1 1 calc R . . . .
C18 C 0.9507(12) 0.5593(5) 0.4509(8) 0.039(3) Uani 1 1 d . . . . .
H18 H 1.008263 0.571488 0.507741 0.046 Uiso 1 1 calc R . . . .
C19 C 1.0073(12) 0.5224(4) 0.4067(8) 0.034(3) Uani 1 1 d . . . . .
H19 H 1.101009 0.508179 0.434040 0.041 Uiso 1 1 calc R . . . .
C20 C 0.9267(10) 0.5057(4) 0.3211(8) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.9775(11) 0.4680(4) 0.2645(8) 0.033(3) Uani 1 1 d . . . . .
H21 H 1.068143 0.451110 0.288724 0.039 Uiso 1 1 calc R . . . .
C22 C 0.8999(11) 0.4567(4) 0.1799(8) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.938902 0.432591 0.145580 0.037 Uiso 1 1 calc R . . . .
C23 C 0.7591(11) 0.4795(3) 0.1379(8) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.6775(12) 0.4724(4) 0.0485(8) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.712031 0.450499 0.007870 0.039 Uiso 1 1 calc R . . . .
C25 C 0.5474(12) 0.4972(3) 0.0196(7) 0.027(2) Uani 1 1 d . . . . .
H25 H 0.493548 0.493886 -0.042742 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4915(11) 0.5277(3) 0.0810(7) 0.025(2) Uani 1 1 d . . . . .
H26 H 0.397807 0.543345 0.059974 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4234(10) 0.5266(4) 0.4305(7) 0.030(3) Uani 1 1 d . . . . .
C28 C 0.3991(10) 0.4709(4) 0.3219(7) 0.027(2) Uani 1 1 d . . . . .
C29 C 0.3850(12) 0.4438(4) 0.2427(8) 0.033(3) Uani 1 1 d . . . . .
H29 H 0.403702 0.457303 0.187078 0.039 Uiso 1 1 calc R . . . .
C30 C 0.3418(12) 0.3949(5) 0.2476(9) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.330716 0.374832 0.194144 0.049 Uiso 1 1 calc R . . . .
C31 C 0.3146(13) 0.3753(4) 0.3301(9) 0.040(3) Uani 1 1 d . . . . .
H31 H 0.285543 0.342073 0.331100 0.048 Uiso 1 1 calc R . . . .
C32 C 0.3285(12) 0.4022(4) 0.4087(8) 0.039(3) Uani 1 1 d . . . . .
H32 H 0.311272 0.388864 0.464823 0.047 Uiso 1 1 calc R . . . .
C33 C 0.3688(10) 0.4497(4) 0.4019(8) 0.032(3) Uani 1 1 d . . . . .
C34 C 0.4385(11) 0.5707(5) 0.4861(7) 0.032(3) Uani 1 1 d . . . . .
C35 C 0.4629(11) 0.6169(4) 0.4504(7) 0.032(3) Uani 1 1 d . . . . .
C36 C 0.4725(14) 0.6565(5) 0.5092(8) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.489069 0.687778 0.485831 0.056 Uiso 1 1 calc R . . . .
C37 C 0.4590(17) 0.6527(6) 0.6009(9) 0.059(4) Uani 1 1 d . . . . .
H37 H 0.468807 0.680412 0.640383 0.071 Uiso 1 1 calc R . . . .
C38 C 0.4292(18) 0.6044(6) 0.6342(9) 0.062(4) Uani 1 1 d . . . . .
H38 H 0.415645 0.600424 0.695754 0.075 Uiso 1 1 calc R . . . .
C39 C 0.4207(14) 0.5645(5) 0.5768(8) 0.047(3) Uani 1 1 d . . . . .
H39 H 0.402777 0.533007 0.598892 0.056 Uiso 1 1 calc R . . . .
C40 C 0.8499(10) 0.3464(3) 0.9184(7) 0.020(2) Uani 1 1 d . . . . .
C41 C 0.7207(10) 0.3549(3) 0.9566(6) 0.0159(17) Uani 1 1 d . . . . .
C42 C 0.5898(10) 0.3720(3) 0.8954(6) 0.0190(19) Uani 1 1 d . . . . .
C43 C 0.4625(11) 0.3768(3) 0.9324(6) 0.025(2) Uani 1 1 d . . . . .
H43 H 0.370443 0.386752 0.893814 0.030 Uiso 1 1 calc R . . . .
C44 C 0.4705(12) 0.3670(4) 1.0271(7) 0.031(2) Uani 1 1 d . . . . .
H44 H 0.382605 0.370817 1.050872 0.038 Uiso 1 1 calc R . . . .
C45 C 0.5972(11) 0.3523(4) 1.0855(7) 0.026(2) Uani 1 1 d . . . . .
H45 H 0.597899 0.346399 1.149047 0.031 Uiso 1 1 calc R . . . .
C46 C 0.7303(11) 0.3458(3) 1.0510(7) 0.024(2) Uani 1 1 d . . . . .
C47 C 0.8710(12) 0.3289(4) 1.1077(7) 0.028(2) Uani 1 1 d . . . . .
H47 H 0.879149 0.324071 1.172269 0.034 Uiso 1 1 calc R . . . .
C48 C 0.9901(11) 0.3200(4) 1.0702(7) 0.027(2) Uani 1 1 d . . . . .
H48 H 1.079959 0.308262 1.108658 0.032 Uiso 1 1 calc R . . . .
C49 C 0.9841(10) 0.3279(3) 0.9730(6) 0.020(2) Uani 1 1 d . . . . .
C50 C 1.1014(11) 0.3184(4) 0.9282(8) 0.029(2) Uani 1 1 d . . . . .
H50 H 1.192746 0.305572 0.962997 0.034 Uiso 1 1 calc R . . . .
C51 C 1.0878(11) 0.3272(4) 0.8364(8) 0.030(2) Uani 1 1 d . . . . .
H51 H 1.167402 0.320643 0.806088 0.037 Uiso 1 1 calc R . . . .
C52 C 0.9489(11) 0.3466(4) 0.7872(7) 0.026(2) Uani 1 1 d . . . . .
H52 H 0.937760 0.353231 0.722886 0.032 Uiso 1 1 calc R . . . .
C53 C 0.3696(10) 0.3317(4) 0.6661(7) 0.0224(19) Uani 1 1 d . U . . .
C54 C 0.3177(10) 0.3807(4) 0.6670(6) 0.023(2) Uani 1 1 d . U . . .
C55 C 0.4160(11) 0.4157(4) 0.7185(7) 0.024(2) Uani 1 1 d . . . . .
C56 C 0.3577(11) 0.4625(4) 0.7208(8) 0.035(3) Uani 1 1 d . . . . .
H56 H 0.418132 0.487240 0.754990 0.042 Uiso 1 1 calc R . . . .
C57 C 0.2119(12) 0.4738(4) 0.6737(8) 0.038(3) Uani 1 1 d . . . . .
H57 H 0.176417 0.506100 0.677260 0.046 Uiso 1 1 calc R . . . .
C58 C 0.1197(12) 0.4405(4) 0.6234(8) 0.033(3) Uani 1 1 d . . . . .
H58 H 0.021909 0.449616 0.591641 0.040 Uiso 1 1 calc R . . . .
C59 C 0.1705(10) 0.3916(5) 0.6183(7) 0.032(2) Uani 1 1 d . U . . .
C60 C 0.0819(11) 0.3529(5) 0.5695(7) 0.036(2) Uani 1 1 d . U . . .
H60 H -0.015738 0.359788 0.534642 0.043 Uiso 1 1 calc R . . . .
C61 C 0.1338(11) 0.3070(5) 0.5720(7) 0.035(2) Uani 1 1 d . U . . .
H61 H 0.070732 0.282311 0.539683 0.042 Uiso 1 1 calc R . . . .
C62 C 0.2820(11) 0.2940(4) 0.6220(7) 0.027(2) Uani 1 1 d . U . . .
C63 C 0.3457(13) 0.2477(4) 0.6288(8) 0.036(3) Uani 1 1 d . . . . .
H63 H 0.291124 0.221186 0.596723 0.044 Uiso 1 1 calc R . . . .
C64 C 0.4880(12) 0.2401(4) 0.6818(7) 0.030(2) Uani 1 1 d . . . . .
H64 H 0.530106 0.208340 0.688596 0.037 Uiso 1 1 calc R . . . .
C65 C 0.5691(11) 0.2803(4) 0.7255(7) 0.025(2) Uani 1 1 d . . . . .
H65 H 0.666235 0.275012 0.762682 0.030 Uiso 1 1 calc R . . . .
C66 C 0.7143(11) 0.4521(4) 0.6223(8) 0.031(2) Uani 1 1 d . . . . .
C67 C 0.6816(9) 0.3810(5) 0.5561(7) 0.032(3) Uani 1 1 d . . . . .
C68 C 0.6643(12) 0.3312(5) 0.5359(8) 0.036(3) Uani 1 1 d . . . . .
H68 H 0.642875 0.308024 0.579083 0.043 Uiso 1 1 calc R . . . .
C69 C 0.6813(13) 0.3182(5) 0.4470(7) 0.043(3) Uani 1 1 d . . . . .
H69 H 0.671233 0.284840 0.429899 0.052 Uiso 1 1 calc R . . . .
C70 C 0.7112(14) 0.3506(6) 0.3834(8) 0.046(3) Uani 1 1 d . . . . .
H70 H 0.719923 0.339360 0.323977 0.056 Uiso 1 1 calc R . . . .
C71 C 0.7292(11) 0.3997(6) 0.4042(7) 0.047(4) Uani 1 1 d . . . . .
H71 H 0.750328 0.422673 0.360689 0.056 Uiso 1 1 calc R . . . .
C72 C 0.7143(11) 0.4134(5) 0.4930(8) 0.037(3) Uani 1 1 d . . . . .
C73 C 0.7386(11) 0.4934(4) 0.6810(8) 0.034(3) Uani 1 1 d . . . . .
C74 C 0.7351(11) 0.4920(4) 0.7768(8) 0.032(2) Uani 1 1 d . . . . .
C75 C 0.7662(13) 0.5352(4) 0.8289(10) 0.046(3) Uani 1 1 d . . . . .
H75 H 0.762912 0.534594 0.892808 0.056 Uiso 1 1 calc R . . . .
C76 C 0.8005(15) 0.5774(5) 0.7916(12) 0.066(4) Uani 1 1 d . . . . .
H76 H 0.820123 0.606088 0.828009 0.079 Uiso 1 1 calc R . . . .
C77 C 0.8067(17) 0.5776(6) 0.6946(13) 0.081(5) Uani 1 1 d . . . . .
H77 H 0.833106 0.606841 0.667542 0.098 Uiso 1 1 calc R . . . .
C78 C 0.7759(15) 0.5377(4) 0.6421(11) 0.050(4) Uani 1 1 d . . . . .
H78 H 0.779135 0.538995 0.578253 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0779(4) 0.71890(14) 0.2947(3) 0.0598(9) Uani 1 1 d D U . . .
Cl2 Cl 0.0745(5) 0.68416(15) 0.4812(3) 0.0681(11) Uani 1 1 d D U . . .
C79 C 0.1002(15) 0.6677(5) 0.3695(9) 0.060(3) Uani 1 1 d D U . . .
H79A H 0.201693 0.653955 0.374847 0.072 Uiso 1 1 calc R . . . .
H79B H 0.026578 0.642362 0.342921 0.072 Uiso 1 1 calc R . . . .
Cl3 Cl 0.1710(6) 0.5362(2) 0.8894(4) 0.1090(19) Uani 1 1 d D U . . .
Cl4 Cl 0.1281(6) 0.4556(2) 1.0082(4) 0.1065(19) Uani 1 1 d D U . . .
C80 C 0.1164(17) 0.4725(6) 0.8885(11) 0.086(5) Uani 1 1 d D U . . .
H80A H 0.013070 0.468137 0.852028 0.103 Uiso 1 1 calc R . . . .
H80B H 0.184606 0.452149 0.860698 0.103 Uiso 1 1 calc R . . . .
C81 C 0.767(4) 0.1564(11) 0.180(2) 0.110(9) Uani 0.551(9) 1 d D U P A 1
H81A H 0.801659 0.157395 0.121188 0.165 Uiso 0.551(9) 1 calc R . P A 1
H81B H 0.657970 0.152485 0.166105 0.165 Uiso 0.551(9) 1 calc R . P A 1
H81C H 0.813973 0.128987 0.217196 0.165 Uiso 0.551(9) 1 calc R . P A 1
C82 C 0.808(3) 0.2021(11) 0.231(2) 0.090(7) Uani 0.551(9) 1 d D U P A 1
H82A H 0.752393 0.205545 0.280957 0.108 Uiso 0.551(9) 1 calc R . P A 1
H82B H 0.784494 0.230452 0.188447 0.108 Uiso 0.551(9) 1 calc R . P A 1
C83 C 0.971(3) 0.1987(11) 0.269(2) 0.089(6) Uani 0.551(9) 1 d D U P A 1
H83A H 1.024341 0.193926 0.218058 0.107 Uiso 0.551(9) 1 calc R . P A 1
H83B H 0.992305 0.170307 0.311256 0.107 Uiso 0.551(9) 1 calc R . P A 1
C84 C 1.026(3) 0.2447(10) 0.322(2) 0.087(6) Uani 0.551(9) 1 d D U P A 1
H84A H 0.983081 0.248435 0.377437 0.105 Uiso 0.551(9) 1 calc R . P A 1
H84B H 1.001212 0.273953 0.281851 0.105 Uiso 0.551(9) 1 calc R . P A 1
C85 C 1.193(3) 0.2356(13) 0.347(2) 0.099(7) Uani 0.551(9) 1 d D U P A 1
H85A H 1.216580 0.206374 0.386497 0.119 Uiso 0.551(9) 1 calc R . P A 1
H85B H 1.246805 0.264012 0.379337 0.119 Uiso 0.551(9) 1 calc R . P A 1
C86 C 1.233(5) 0.2275(17) 0.247(3) 0.129(11) Uani 0.551(9) 1 d D U P A 1
H86A H 1.142184 0.231179 0.198046 0.194 Uiso 0.551(9) 1 calc R . P A 1
H86B H 1.273765 0.194667 0.243720 0.194 Uiso 0.551(9) 1 calc R . P A 1
H86C H 1.307288 0.251641 0.237638 0.194 Uiso 0.551(9) 1 calc R . P A 1
Cl5 Cl 0.2438(13) 0.2096(4) 0.1073(7) 0.042(3) Uani 0.290(8) 1 d D U P B 2
Cl6 Cl 0.426(2) 0.2632(5) 0.2314(13) 0.104(6) Uani 0.290(8) 1 d D U P B 2
C87 C 0.437(3) 0.2122(15) 0.160(3) 0.074(9) Uani 0.290(8) 1 d D U P B 2
H87A H 0.472133 0.182602 0.196633 0.089 Uiso 0.290(8) 1 calc R . P B 2
H87B H 0.500414 0.218536 0.114894 0.089 Uiso 0.290(8) 1 calc R . P B 2
Cl7 Cl 0.589(4) 0.1214(13) 0.1081(19) 0.101(11) Uani 0.159(9) 1 d D U P C 3
Cl8 Cl 0.336(5) 0.1871(15) 0.122(3) 0.122(12) Uani 0.159(9) 1 d D U P C 3
C88 C 0.534(6) 0.179(3) 0.146(9) 0.117(14) Uani 0.159(9) 1 d D U P C 3
H88A H 0.579377 0.204859 0.114453 0.140 Uiso 0.159(9) 1 calc R . P C 3
H88B H 0.573931 0.181840 0.213187 0.140 Uiso 0.159(9) 1 calc R . P C 3


_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 O2 2.050(7) . ?
Ir1 N1 2.137(8) . ?
Ir1 N2 2.020(8) . ?
Ir1 N3 2.159(8) . ?
Ir1 C3 2.014(9) . ?
Ir1 C16 2.024(9) . ?
Ir2 O4 2.052(7) . ?
Ir2 N4 2.148(8) . ?
Ir2 N5 2.033(8) . ?
Ir2 N6 2.142(8) . ?
Ir2 C42 2.019(9) . ?
Ir2 C55 2.016(10) . ?
O1 C27 1.371(12) . ?
O1 C33 1.395(14) . ?
O2 C35 1.319(12) . ?
O3 C66 1.379(13) . ?
O3 C72 1.368(15) . ?
O4 C74 1.316(12) . ?
N1 C1 1.360(12) . ?
N1 C13 1.340(12) . ?
N2 C14 1.375(11) . ?
N2 C26 1.334(12) . ?
N3 C27 1.321(13) . ?
N3 C28 1.418(14) . ?
N4 C40 1.366(12) . ?
N4 C52 1.316(12) . ?
N5 C53 1.395(12) . ?
N5 C65 1.319(13) . ?
N6 C66 1.302(13) . ?
N6 C67 1.431(14) . ?
C1 C2 1.433(13) . ?
C1 C10 1.406(13) . ?
C2 C3 1.412(13) . ?
C2 C7 1.412(13) . ?
C3 C4 1.398(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(13) . ?
C7 C8 1.435(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.359(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.441(13) . ?
C10 C11 1.415(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.356(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.415(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(14) . ?
C14 C23 1.404(14) . ?
C15 C16 1.422(13) . ?
C15 C20 1.417(13) . ?
C16 C17 1.374(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.426(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(16) . ?
C20 C21 1.469(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.333(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.446(13) . ?
C23 C24 1.384(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(14) . ?
C26 H26 0.9500 . ?
C27 C34 1.454(16) . ?
C28 C29 1.369(15) . ?
C28 C33 1.397(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.359(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(16) . ?
C34 C35 1.410(16) . ?
C34 C39 1.395(15) . ?
C35 C36 1.383(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.46(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.434(12) . ?
C40 C49 1.411(12) . ?
C41 C42 1.417(12) . ?
C41 C46 1.399(12) . ?
C42 C43 1.395(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.410(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.349(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.430(14) . ?
C46 C47 1.453(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.346(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.440(14) . ?
C49 C50 1.401(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.356(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.425(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.428(15) . ?
C53 C62 1.385(14) . ?
C54 C55 1.421(14) . ?
C54 C59 1.416(13) . ?
C55 C56 1.394(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.353(16) . ?
C58 H58 0.9500 . ?
C58 C59 1.429(17) . ?
C59 C60 1.434(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.343(17) . ?
C61 H61 0.9500 . ?
C61 C62 1.443(15) . ?
C62 C63 1.392(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(16) . ?
C64 H64 0.9500 . ?
C64 C65 1.407(14) . ?
C65 H65 0.9500 . ?
C66 C73 1.416(17) . ?
C67 C68 1.403(18) . ?
C67 C72 1.366(14) . ?
C68 H68 0.9500 . ?
C68 C69 1.400(16) . ?
C69 H69 0.9500 . ?
C69 C70 1.363(17) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(19) . ?
C71 H71 0.9500 . ?
C71 C72 1.399(17) . ?
C73 C74 1.422(16) . ?
C73 C78 1.417(15) . ?
C74 C75 1.409(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.348(18) . ?
C76 H76 0.9500 . ?
C76 C77 1.44(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.34(2) . ?
C78 H78 0.9500 . ?
Cl1 C79 1.771(14) . ?
Cl2 C79 1.773(13) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
Cl3 C80 1.818(17) . ?
Cl4 C80 1.809(16) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.47(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.48(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.51(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.51(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.61(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Cl5 C87 1.77(3) . ?
Cl6 C87 1.77(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
Cl7 C88 1.77(3) . ?
Cl8 C88 1.79(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?

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
O2 Ir1 N1 87.3(3) . . ?
O2 Ir1 N3 88.6(3) . . ?
N1 Ir1 N3 93.5(3) . . ?
N2 Ir1 O2 173.6(3) . . ?
N2 Ir1 N1 96.5(3) . . ?
N2 Ir1 N3 96.3(3) . . ?
N2 Ir1 C16 81.7(3) . . ?
C3 Ir1 O2 86.2(3) . . ?
C3 Ir1 N1 80.1(3) . . ?
C3 Ir1 N2 89.3(4) . . ?
C3 Ir1 N3 172.0(3) . . ?
C3 Ir1 C16 98.2(4) . . ?
C16 Ir1 O2 94.3(3) . . ?
C16 Ir1 N1 177.6(3) . . ?
C16 Ir1 N3 88.3(3) . . ?
O4 Ir2 N4 87.1(3) . . ?
O4 Ir2 N6 88.4(3) . . ?
N5 Ir2 O4 174.5(3) . . ?
N5 Ir2 N4 97.2(3) . . ?
N5 Ir2 N6 94.8(3) . . ?
N6 Ir2 N4 94.4(3) . . ?
C42 Ir2 O4 86.6(3) . . ?
C42 Ir2 N4 80.6(3) . . ?
C42 Ir2 N5 90.6(3) . . ?
C42 Ir2 N6 173.0(3) . . ?
C55 Ir2 O4 93.7(4) . . ?
C55 Ir2 N4 176.6(4) . . ?
C55 Ir2 N5 81.9(4) . . ?
C55 Ir2 N6 89.0(3) . . ?
C55 Ir2 C42 96.1(4) . . ?
C27 O1 C33 104.6(8) . . ?
C35 O2 Ir1 127.7(7) . . ?
C72 O3 C66 105.3(8) . . ?
C74 O4 Ir2 127.8(7) . . ?
C1 N1 Ir1 112.7(6) . . ?
C13 N1 Ir1 128.7(6) . . ?
C13 N1 C1 118.6(8) . . ?
C14 N2 Ir1 114.7(6) . . ?
C26 N2 Ir1 128.1(6) . . ?
C26 N2 C14 117.1(8) . . ?
C27 N3 Ir1 121.6(7) . . ?
C27 N3 C28 106.1(8) . . ?
C28 N3 Ir1 132.1(7) . . ?
C40 N4 Ir2 111.5(6) . . ?
C52 N4 Ir2 129.7(7) . . ?
C52 N4 C40 118.7(8) . . ?
C53 N5 Ir2 114.3(6) . . ?
C65 N5 Ir2 127.8(7) . . ?
C65 N5 C53 117.9(8) . . ?
C66 N6 Ir2 121.7(8) . . ?
C66 N6 C67 105.3(9) . . ?
C67 N6 Ir2 132.8(7) . . ?
N1 C1 C2 115.7(8) . . ?
N1 C1 C10 122.5(9) . . ?
C10 C1 C2 121.8(9) . . ?
C3 C2 C1 117.5(8) . . ?
C3 C2 C7 123.5(8) . . ?
C7 C2 C1 119.0(8) . . ?
C2 C3 Ir1 113.8(6) . . ?
C4 C3 Ir1 130.5(7) . . ?
C4 C3 C2 115.7(8) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(9) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(9) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C8 118.7(8) . . ?
C6 C7 C2 118.4(9) . . ?
C6 C7 C8 122.9(9) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(9) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(9) . . ?
C10 C9 H9 119.5 . . ?
C1 C10 C9 117.7(8) . . ?
C1 C10 C11 117.8(9) . . ?
C11 C10 C9 124.5(9) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(9) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(9) . . ?
C13 C12 H12 120.0 . . ?
N1 C13 C12 121.8(9) . . ?
N1 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
N2 C14 C15 114.1(8) . . ?
N2 C14 C23 123.1(9) . . ?
C23 C14 C15 122.7(9) . . ?
C16 C15 C14 117.5(8) . . ?
C20 C15 C14 120.3(9) . . ?
C20 C15 C16 122.0(10) . . ?
C15 C16 Ir1 110.7(7) . . ?
C17 C16 Ir1 131.8(8) . . ?
C17 C16 C15 117.4(9) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(10) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(10) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(10) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C21 116.1(10) . . ?
C19 C20 C15 118.7(10) . . ?
C19 C20 C21 125.2(9) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(9) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 118.4 . . ?
C21 C22 C23 123.3(10) . . ?
C23 C22 H22 118.4 . . ?
C14 C23 C22 115.4(10) . . ?
C24 C23 C14 117.9(9) . . ?
C24 C23 C22 126.6(10) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(10) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(10) . . ?
C26 C25 H25 119.7 . . ?
N2 C26 C25 121.8(9) . . ?
N2 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
O1 C27 C34 116.6(9) . . ?
N3 C27 O1 113.7(10) . . ?
N3 C27 C34 129.6(9) . . ?
C29 C28 N3 133.5(9) . . ?
C29 C28 C33 119.7(10) . . ?
C33 C28 N3 106.8(10) . . ?
C28 C29 H29 121.6 . . ?
C28 C29 C30 116.9(10) . . ?
C30 C29 H29 121.6 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(12) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(11) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 122.1 . . ?
C31 C32 C33 115.8(10) . . ?
C33 C32 H32 122.1 . . ?
O1 C33 C28 108.8(9) . . ?
C32 C33 O1 126.7(10) . . ?
C32 C33 C28 124.5(12) . . ?
C35 C34 C27 122.9(9) . . ?
C39 C34 C27 115.1(11) . . ?
C39 C34 C35 122.0(11) . . ?
O2 C35 C34 126.0(10) . . ?
O2 C35 C36 116.1(11) . . ?
C36 C35 C34 117.8(10) . . ?
C35 C36 H36 118.4 . . ?
C35 C36 C37 123.2(13) . . ?
C37 C36 H36 118.4 . . ?
C36 C37 H37 121.4 . . ?
C36 C37 C38 117.2(13) . . ?
C38 C37 H37 121.4 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(12) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.3 . . ?
C38 C39 C34 119.4(13) . . ?
C38 C39 H39 120.3 . . ?
N4 C40 C41 116.7(8) . . ?
N4 C40 C49 121.7(8) . . ?
C49 C40 C41 121.6(9) . . ?
C42 C41 C40 117.3(8) . . ?
C46 C41 C40 118.8(8) . . ?
C46 C41 C42 123.9(8) . . ?
C41 C42 Ir2 113.4(6) . . ?
C43 C42 Ir2 130.2(7) . . ?
C43 C42 C41 116.4(8) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(9) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 118.5 . . ?
C45 C44 C43 123.1(9) . . ?
C45 C44 H44 118.5 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(9) . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 117.2(9) . . ?
C41 C46 C47 119.3(9) . . ?
C45 C46 C47 123.5(9) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(9) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(9) . . ?
C49 C48 H48 119.3 . . ?
C40 C49 C48 117.8(9) . . ?
C50 C49 C40 117.3(8) . . ?
C50 C49 C48 125.0(8) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(9) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 121.4 . . ?
C50 C51 C52 117.2(9) . . ?
C52 C51 H51 121.4 . . ?
N4 C52 C51 123.5(9) . . ?
N4 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
N5 C53 C54 113.6(9) . . ?
C62 C53 N5 123.0(10) . . ?
C62 C53 C54 123.3(9) . . ?
C55 C54 C53 118.0(8) . . ?
C59 C54 C53 118.5(10) . . ?
C59 C54 C55 123.5(11) . . ?
C54 C55 Ir2 111.5(7) . . ?
C56 C55 Ir2 132.6(8) . . ?
C56 C55 C54 115.8(9) . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.4(11) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 118.7 . . ?
C58 C57 C56 122.6(11) . . ?
C58 C57 H57 118.7 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.4(10) . . ?
C59 C58 H58 120.3 . . ?
C54 C59 C58 117.2(11) . . ?
C54 C59 C60 118.2(11) . . ?
C58 C59 C60 124.6(10) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.5(10) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 H61 118.8 . . ?
C60 C61 C62 122.3(11) . . ?
C62 C61 H61 118.8 . . ?
C53 C62 C61 116.1(11) . . ?
C53 C62 C63 117.2(10) . . ?
C63 C62 C61 126.6(10) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.5(10) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.7(10) . . ?
C65 C64 H64 120.6 . . ?
N5 C65 C64 122.5(9) . . ?
N5 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
O3 C66 C73 116.5(10) . . ?
N6 C66 O3 113.1(10) . . ?
N6 C66 C73 130.4(10) . . ?
C68 C67 N6 130.9(9) . . ?
C72 C67 N6 107.5(11) . . ?
C72 C67 C68 121.4(11) . . ?
C67 C68 H68 122.7 . . ?
C69 C68 C67 114.6(10) . . ?
C69 C68 H68 122.7 . . ?
C68 C69 H69 118.0 . . ?
C70 C69 C68 124.0(13) . . ?
C70 C69 H69 118.0 . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 121.0(12) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 122.0 . . ?
C70 C71 C72 116.1(11) . . ?
C72 C71 H71 122.0 . . ?
O3 C72 C71 128.3(10) . . ?
C67 C72 O3 108.8(10) . . ?
C67 C72 C71 122.9(13) . . ?
C66 C73 C74 123.5(10) . . ?
C66 C73 C78 117.3(11) . . ?
C78 C73 C74 119.0(12) . . ?
O4 C74 C73 124.8(10) . . ?
O4 C74 C75 116.8(11) . . ?
C75 C74 C73 118.4(10) . . ?
C74 C75 H75 118.8 . . ?
C76 C75 C74 122.5(14) . . ?
C76 C75 H75 118.8 . . ?
C75 C76 H76 120.9 . . ?
C75 C76 C77 118.2(15) . . ?
C77 C76 H76 120.9 . . ?
C76 C77 H77 119.3 . . ?
C78 C77 C76 121.4(13) . . ?
C78 C77 H77 119.3 . . ?
C73 C78 H78 119.8 . . ?
C77 C78 C73 120.5(14) . . ?
C77 C78 H78 119.8 . . ?
Cl1 C79 Cl2 110.9(7) . . ?
Cl1 C79 H79A 109.5 . . ?
Cl1 C79 H79B 109.5 . . ?
Cl2 C79 H79A 109.5 . . ?
Cl2 C79 H79B 109.5 . . ?
H79A C79 H79B 108.0 . . ?
Cl3 C80 H80A 110.5 . . ?
Cl3 C80 H80B 110.5 . . ?
Cl4 C80 Cl3 106.4(9) . . ?
Cl4 C80 H80A 110.5 . . ?
Cl4 C80 H80B 110.5 . . ?
H80A C80 H80B 108.6 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C81 C82 H82A 110.7 . . ?
C81 C82 H82B 110.7 . . ?
C81 C82 C83 105(3) . . ?
H82A C82 H82B 108.8 . . ?
C83 C82 H82A 110.7 . . ?
C83 C82 H82B 110.7 . . ?
C82 C83 H83A 109.7 . . ?
C82 C83 H83B 109.7 . . ?
C82 C83 C84 110(2) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C83 C84 H84A 111.5 . . ?
C83 C84 H84B 111.5 . . ?
C83 C84 C85 101(2) . . ?
H84A C84 H84B 109.4 . . ?
C85 C84 H84A 111.5 . . ?
C85 C84 H84B 111.5 . . ?
C84 C85 H85A 111.3 . . ?
C84 C85 H85B 111.3 . . ?
C84 C85 C86 102(2) . . ?
H85A C85 H85B 109.2 . . ?
C86 C85 H85A 111.3 . . ?
C86 C85 H85B 111.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Cl5 C87 H87A 112.4 . . ?
Cl5 C87 H87B 112.4 . . ?
Cl6 C87 Cl5 96.5(16) . . ?
Cl6 C87 H87A 112.4 . . ?
Cl6 C87 H87B 112.4 . . ?
H87A C87 H87B 110.0 . . ?
Cl7 C88 Cl8 113(3) . . ?
Cl7 C88 H88A 108.9 . . ?
Cl7 C88 H88B 108.9 . . ?
Cl8 C88 H88A 108.9 . . ?
Cl8 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O2 C35 C34 -17.3(15) . . . . ?
Ir1 O2 C35 C36 165.3(8) . . . . ?
Ir1 N1 C1 C2 4.4(10) . . . . ?
Ir1 N1 C1 C10 -176.5(7) . . . . ?
Ir1 N1 C13 C12 177.2(7) . . . . ?
Ir1 N2 C14 C15 -5.3(9) . . . . ?
Ir1 N2 C14 C23 178.1(7) . . . . ?
Ir1 N2 C26 C25 178.5(7) . . . . ?
Ir1 N3 C27 O1 -174.6(5) . . . . ?
Ir1 N3 C27 C34 8.0(14) . . . . ?
Ir1 N3 C28 C29 -7.7(15) . . . . ?
Ir1 N3 C28 C33 175.2(6) . . . . ?
Ir1 C3 C4 C5 -175.7(7) . . . . ?
Ir1 C16 C17 C18 173.2(8) . . . . ?
Ir2 O4 C74 C73 -15.4(14) . . . . ?
Ir2 O4 C74 C75 166.9(7) . . . . ?
Ir2 N4 C40 C41 5.2(10) . . . . ?
Ir2 N4 C40 C49 -176.4(7) . . . . ?
Ir2 N4 C52 C51 177.0(7) . . . . ?
Ir2 N5 C53 C54 -5.7(9) . . . . ?
Ir2 N5 C53 C62 176.5(7) . . . . ?
Ir2 N5 C65 C64 -175.5(7) . . . . ?
Ir2 N6 C66 O3 -173.4(5) . . . . ?
Ir2 N6 C66 C73 9.4(14) . . . . ?
Ir2 N6 C67 C68 -11.1(15) . . . . ?
Ir2 N6 C67 C72 173.3(6) . . . . ?
Ir2 C42 C43 C44 -175.0(7) . . . . ?
Ir2 C55 C56 C57 174.1(8) . . . . ?
O1 C27 C34 C35 -174.4(9) . . . . ?
O1 C27 C34 C39 2.9(13) . . . . ?
O2 C35 C36 C37 177.5(12) . . . . ?
O3 C66 C73 C74 -174.8(9) . . . . ?
O3 C66 C73 C78 1.9(14) . . . . ?
O4 C74 C75 C76 177.1(11) . . . . ?
N1 C1 C2 C3 -1.7(13) . . . . ?
N1 C1 C2 C7 -179.1(8) . . . . ?
N1 C1 C10 C9 179.0(9) . . . . ?
N1 C1 C10 C11 -0.9(14) . . . . ?
N2 C14 C15 C16 -3.3(12) . . . . ?
N2 C14 C15 C20 -178.9(8) . . . . ?
N2 C14 C23 C22 -177.0(8) . . . . ?
N2 C14 C23 C24 3.1(13) . . . . ?
N3 C27 C34 C35 2.9(16) . . . . ?
N3 C27 C34 C39 -179.8(10) . . . . ?
N3 C28 C29 C30 -177.6(10) . . . . ?
N3 C28 C33 O1 -0.8(10) . . . . ?
N3 C28 C33 C32 179.3(9) . . . . ?
N4 C40 C41 C42 0.3(12) . . . . ?
N4 C40 C41 C46 -179.9(8) . . . . ?
N4 C40 C49 C48 178.8(9) . . . . ?
N4 C40 C49 C50 -1.5(14) . . . . ?
N5 C53 C54 C55 -0.8(12) . . . . ?
N5 C53 C54 C59 -179.6(8) . . . . ?
N5 C53 C62 C61 -179.6(8) . . . . ?
N5 C53 C62 C63 -0.7(14) . . . . ?
N6 C66 C73 C74 2.4(17) . . . . ?
N6 C66 C73 C78 179.0(11) . . . . ?
N6 C67 C68 C69 -176.0(9) . . . . ?
N6 C67 C72 O3 -0.2(10) . . . . ?
N6 C67 C72 C71 177.8(9) . . . . ?
C1 N1 C13 C12 0.7(15) . . . . ?
C1 C2 C3 Ir1 -2.1(11) . . . . ?
C1 C2 C3 C4 179.0(9) . . . . ?
C1 C2 C7 C6 179.0(9) . . . . ?
C1 C2 C7 C8 -0.5(13) . . . . ?
C1 C10 C11 C12 0.1(15) . . . . ?
C2 C1 C10 C9 -2.0(14) . . . . ?
C2 C1 C10 C11 178.0(9) . . . . ?
C2 C3 C4 C5 3.0(14) . . . . ?
C2 C7 C8 C9 -0.6(14) . . . . ?
C3 C2 C7 C6 1.8(14) . . . . ?
C3 C2 C7 C8 -177.7(9) . . . . ?
C3 C4 C5 C6 -0.3(15) . . . . ?
C4 C5 C6 C7 -1.9(15) . . . . ?
C5 C6 C7 C2 1.1(14) . . . . ?
C5 C6 C7 C8 -179.4(9) . . . . ?
C6 C7 C8 C9 179.9(10) . . . . ?
C7 C2 C3 Ir1 175.1(7) . . . . ?
C7 C2 C3 C4 -3.8(13) . . . . ?
C7 C8 C9 C10 0.4(15) . . . . ?
C8 C9 C10 C1 0.9(14) . . . . ?
C8 C9 C10 C11 -179.2(10) . . . . ?
C9 C10 C11 C12 -179.8(10) . . . . ?
C10 C1 C2 C3 179.2(9) . . . . ?
C10 C1 C2 C7 1.9(14) . . . . ?
C10 C11 C12 C13 1.0(17) . . . . ?
C11 C12 C13 N1 -1.5(16) . . . . ?
C13 N1 C1 C2 -178.5(9) . . . . ?
C13 N1 C1 C10 0.5(14) . . . . ?
C14 N2 C26 C25 0.4(13) . . . . ?
C14 C15 C16 Ir1 10.0(10) . . . . ?
C14 C15 C16 C17 -173.6(9) . . . . ?
C14 C15 C20 C19 176.3(9) . . . . ?
C14 C15 C20 C21 -4.1(13) . . . . ?
C14 C23 C24 C25 0.4(14) . . . . ?
C15 C14 C23 C22 6.6(13) . . . . ?
C15 C14 C23 C24 -173.2(9) . . . . ?
C15 C16 C17 C18 -2.3(15) . . . . ?
C15 C20 C21 C22 6.0(14) . . . . ?
C16 C15 C20 C19 0.9(14) . . . . ?
C16 C15 C20 C21 -179.5(8) . . . . ?
C16 C17 C18 C19 0.0(17) . . . . ?
C17 C18 C19 C20 2.9(17) . . . . ?
C18 C19 C20 C15 -3.3(15) . . . . ?
C18 C19 C20 C21 177.2(10) . . . . ?
C19 C20 C21 C22 -174.4(10) . . . . ?
C20 C15 C16 Ir1 -174.6(7) . . . . ?
C20 C15 C16 C17 1.9(14) . . . . ?
C20 C21 C22 C23 -1.5(16) . . . . ?
C21 C22 C23 C14 -4.8(14) . . . . ?
C21 C22 C23 C24 175.0(10) . . . . ?
C22 C23 C24 C25 -179.3(9) . . . . ?
C23 C14 C15 C16 173.4(8) . . . . ?
C23 C14 C15 C20 -2.2(13) . . . . ?
C23 C24 C25 C26 -3.5(15) . . . . ?
C24 C25 C26 N2 3.1(15) . . . . ?
C26 N2 C14 C15 173.1(8) . . . . ?
C26 N2 C14 C23 -3.5(13) . . . . ?
C27 O1 C33 C28 1.7(9) . . . . ?
C27 O1 C33 C32 -178.4(10) . . . . ?
C27 N3 C28 C29 176.6(11) . . . . ?
C27 N3 C28 C33 -0.5(10) . . . . ?
C27 C34 C35 O2 1.3(16) . . . . ?
C27 C34 C35 C36 178.7(10) . . . . ?
C27 C34 C39 C38 -178.4(11) . . . . ?
C28 N3 C27 O1 1.6(10) . . . . ?
C28 N3 C27 C34 -175.8(9) . . . . ?
C28 C29 C30 C31 0.0(16) . . . . ?
C29 C28 C33 O1 -178.4(8) . . . . ?
C29 C28 C33 C32 1.7(15) . . . . ?
C29 C30 C31 C32 0.0(17) . . . . ?
C30 C31 C32 C33 0.7(16) . . . . ?
C31 C32 C33 O1 178.4(9) . . . . ?
C31 C32 C33 C28 -1.6(15) . . . . ?
C33 O1 C27 N3 -2.1(10) . . . . ?
C33 O1 C27 C34 175.7(8) . . . . ?
C33 C28 C29 C30 -0.8(14) . . . . ?
C34 C35 C36 C37 -0.1(19) . . . . ?
C35 C34 C39 C38 -1.0(18) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C37 C38 C39 C34 -1(2) . . . . ?
C39 C34 C35 O2 -175.8(10) . . . . ?
C39 C34 C35 C36 1.6(16) . . . . ?
C40 N4 C52 C51 0.0(15) . . . . ?
C40 C41 C42 Ir2 -6.1(10) . . . . ?
C40 C41 C42 C43 175.7(8) . . . . ?
C40 C41 C46 C45 -176.9(8) . . . . ?
C40 C41 C46 C47 1.1(13) . . . . ?
C40 C49 C50 C51 0.8(15) . . . . ?
C41 C40 C49 C48 -3.0(13) . . . . ?
C41 C40 C49 C50 176.7(9) . . . . ?
C41 C42 C43 C44 2.8(13) . . . . ?
C41 C46 C47 C48 -2.7(14) . . . . ?
C42 C41 C46 C45 2.8(14) . . . . ?
C42 C41 C46 C47 -179.1(8) . . . . ?
C42 C43 C44 C45 -0.6(15) . . . . ?
C43 C44 C45 C46 -0.7(15) . . . . ?
C44 C45 C46 C41 -0.4(14) . . . . ?
C44 C45 C46 C47 -178.3(9) . . . . ?
C45 C46 C47 C48 175.1(10) . . . . ?
C46 C41 C42 Ir2 174.1(7) . . . . ?
C46 C41 C42 C43 -4.0(13) . . . . ?
C46 C47 C48 C49 1.5(15) . . . . ?
C47 C48 C49 C40 1.3(14) . . . . ?
C47 C48 C49 C50 -178.3(10) . . . . ?
C48 C49 C50 C51 -179.5(10) . . . . ?
C49 C40 C41 C42 -178.0(8) . . . . ?
C49 C40 C41 C46 1.7(13) . . . . ?
C49 C50 C51 C52 0.2(16) . . . . ?
C50 C51 C52 N4 -0.6(16) . . . . ?
C52 N4 C40 C41 -177.2(9) . . . . ?
C52 N4 C40 C49 1.1(14) . . . . ?
C53 N5 C65 C64 3.5(13) . . . . ?
C53 C54 C55 Ir2 6.8(10) . . . . ?
C53 C54 C55 C56 -177.1(9) . . . . ?
C53 C54 C59 C58 177.7(9) . . . . ?
C53 C54 C59 C60 -0.8(13) . . . . ?
C53 C62 C63 C64 3.3(15) . . . . ?
C54 C53 C62 C61 2.8(13) . . . . ?
C54 C53 C62 C63 -178.4(9) . . . . ?
C54 C55 C56 C57 -0.9(15) . . . . ?
C54 C59 C60 C61 2.3(14) . . . . ?
C55 C54 C59 C58 -1.0(14) . . . . ?
C55 C54 C59 C60 -179.5(9) . . . . ?
C55 C56 C57 C58 -0.3(17) . . . . ?
C56 C57 C58 C59 0.9(17) . . . . ?
C57 C58 C59 C54 -0.2(14) . . . . ?
C57 C58 C59 C60 178.1(10) . . . . ?
C58 C59 C60 C61 -176.1(10) . . . . ?
C59 C54 C55 Ir2 -174.5(7) . . . . ?
C59 C54 C55 C56 1.6(14) . . . . ?
C59 C60 C61 C62 -1.2(15) . . . . ?
C60 C61 C62 C53 -1.3(14) . . . . ?
C60 C61 C62 C63 180.0(10) . . . . ?
C61 C62 C63 C64 -177.9(10) . . . . ?
C62 C53 C54 C55 177.0(9) . . . . ?
C62 C53 C54 C59 -1.7(13) . . . . ?
C62 C63 C64 C65 -2.6(15) . . . . ?
C63 C64 C65 N5 -0.9(15) . . . . ?
C65 N5 C53 C54 175.2(8) . . . . ?
C65 N5 C53 C62 -2.6(13) . . . . ?
C66 O3 C72 C67 1.0(10) . . . . ?
C66 O3 C72 C71 -176.7(10) . . . . ?
C66 N6 C67 C68 174.8(10) . . . . ?
C66 N6 C67 C72 -0.8(10) . . . . ?
C66 C73 C74 O4 0.2(16) . . . . ?
C66 C73 C74 C75 177.8(10) . . . . ?
C66 C73 C78 C77 -177.1(13) . . . . ?
C67 N6 C66 O3 1.6(10) . . . . ?
C67 N6 C66 C73 -175.7(10) . . . . ?
C67 C68 C69 C70 -0.4(17) . . . . ?
C68 C67 C72 O3 -176.3(9) . . . . ?
C68 C67 C72 C71 1.6(15) . . . . ?
C68 C69 C70 C71 1(2) . . . . ?
C69 C70 C71 C72 -0.2(18) . . . . ?
C70 C71 C72 O3 176.4(10) . . . . ?
C70 C71 C72 C67 -1.1(16) . . . . ?
C72 O3 C66 N6 -1.7(11) . . . . ?
C72 O3 C66 C73 176.0(9) . . . . ?
C72 C67 C68 C69 -0.9(15) . . . . ?
C73 C74 C75 C76 -0.7(17) . . . . ?
C74 C73 C78 C77 -0.3(19) . . . . ?
C74 C75 C76 C77 -1(2) . . . . ?
C75 C76 C77 C78 2(2) . . . . ?
C76 C77 C78 C73 -1(2) . . . . ?
C78 C73 C74 O4 -176.5(10) . . . . ?
C78 C73 C74 C75 1.2(15) . . . . ?
C81 C82 C83 C84 179(2) . . . . ?
C82 C83 C84 C85 -175(2) . . . . ?
C83 C84 C85 C86 58(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2063615'
loop_
_audit_author_name
_audit_author_address
'Shigeki Mori'
;Ehime University
Japan
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H24 Ir N3 O2, C H2 Cl2'
_chemical_formula_sum            'C40 H26 Cl2 Ir N3 O2'
_chemical_formula_weight         843.74
_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 0.0033 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'
Ir Ir -1.4442 7.9887 '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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2740(2)
_cell_length_b                   16.9938(3)
_cell_length_c                   18.1515(5)
_cell_angle_alpha                106.596(2)
_cell_angle_beta                 109.535(2)
_cell_angle_gamma                103.187(2)
_cell_volume                     3192.42(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      1.80
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    4.392
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54637
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.773
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12083
_reflns_number_total             15392
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.052
_refine_diff_density_min         -2.091
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         15392
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+6.3175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Cl3, Cl13}
3. Restrained distances
 Cl1-C79 = Cl2-C79 = Cl11-C179 = Cl12-C179
 1.78 with sigma of 0.02
 Cl3-C80 = Cl4-C80 = Cl13-C180 = Cl14-C180
 1.78 with sigma of 0.02
 Cl1-Cl2 = Cl11-Cl12 = Cl3-Cl4 = Cl13-Cl14
 2.85 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C79 \\sim Cl11 \\sim Cl12 \\sim C179: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Cl3 \\sim Cl4 \\sim C80: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl13 \\sim Cl14 \\sim C180: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(Cl11)
\\sim Ueq, Uanis(Cl12) \\sim Ueq, Uanis(C179) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl13) \\sim Ueq, Uanis(Cl14) \\sim Ueq, Uanis(C180) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3) = Uanis(Cl13)
5. Rigid body (RIGU) restrains
 Cl1, Cl2, C79, Cl11, Cl12, C179
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, Cl14, C180
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl11)=Sof(Cl12)=Sof(C179)=Sof(H17A)=Sof(H17B)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C79)=Sof(H79A)=Sof(H79B)=FVAR(1)
 Sof(Cl13)=Sof(Cl14)=Sof(C180)=Sof(H18A)=Sof(H18B)=1-FVAR(2)
 Sof(Cl3)=Sof(Cl4)=Sof(C80)=Sof(H80A)=Sof(H80B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C179(H17A,H17B), C80(H80A,H80B), C180(H18A,H18B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C29(H29),
  C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
  C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61),
 C62(H62), C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C76(H76), C77(H77),
  C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.63795(2) 0.51218(2) 0.36632(2) 0.01154(5) Uani 1 1 d . . . . .
Ir2 Ir 0.26106(2) 0.89622(2) 0.14736(2) 0.01362(6) Uani 1 1 d . . . . .
O1 O 0.7325(3) 0.7849(2) 0.4006(2) 0.0194(8) Uani 1 1 d . . . . .
O2 O 0.7082(3) 0.5824(2) 0.4996(2) 0.0177(8) Uani 1 1 d . . . . .
O3 O 0.5967(3) 0.9473(2) 0.1111(2) 0.0166(8) Uani 1 1 d . . . . .
O4 O 0.2016(3) 0.8271(2) 0.0146(2) 0.0243(9) Uani 1 1 d . . . . .
N1 N 0.4631(4) 0.5092(2) 0.3449(3) 0.0113(8) Uani 1 1 d . . . . .
N2 N 0.8057(4) 0.5009(3) 0.3814(3) 0.0133(9) Uani 1 1 d . . . . .
N3 N 0.6809(4) 0.6388(3) 0.3567(3) 0.0145(9) Uani 1 1 d . . . . .
N4 N 0.2811(4) 0.7890(3) 0.1718(3) 0.0242(11) Uani 1 1 d . . . . .
N5 N 0.2386(4) 1.0066(3) 0.1319(3) 0.0137(9) Uani 1 1 d . . . . .
N6 N 0.4455(4) 0.9303(3) 0.1548(3) 0.0143(9) Uani 1 1 d . . . . .
C1 C 0.4257(5) 0.5456(3) 0.4021(3) 0.0162(11) Uani 1 1 d . . . . .
H1 H 0.484406 0.577723 0.459740 0.019 Uiso 1 1 calc R . . . .
C2 C 0.3016(5) 0.5378(3) 0.3798(3) 0.0187(11) Uani 1 1 d . . . . .
H2 H 0.276793 0.563816 0.422106 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2164(5) 0.4927(3) 0.2969(3) 0.0188(11) Uani 1 1 d . . . . .
H3 H 0.132744 0.488707 0.281193 0.023 Uiso 1 1 calc R . . . .
C4 C 0.2528(5) 0.4522(3) 0.2350(3) 0.0157(11) Uani 1 1 d . . . . .
C5 C 0.1730(5) 0.4029(3) 0.1458(3) 0.0201(12) Uani 1 1 d . . . . .
H5 H 0.087630 0.395283 0.124911 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2180(5) 0.3675(3) 0.0917(4) 0.0215(12) Uani 1 1 d . . . . .
H6 H 0.163042 0.335117 0.033273 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3463(5) 0.3768(3) 0.1191(3) 0.0173(11) Uani 1 1 d . . . . .
C8 C 0.3975(5) 0.3398(3) 0.0654(3) 0.0189(11) Uani 1 1 d . . . . .
H8 H 0.347747 0.308692 0.005918 0.023 Uiso 1 1 calc R . . . .
C9 C 0.5206(5) 0.3490(3) 0.0998(3) 0.0193(11) Uani 1 1 d . . . . .
H9 H 0.553899 0.322653 0.063210 0.023 Uiso 1 1 calc R . . . .
C10 C 0.5986(5) 0.3960(3) 0.1869(3) 0.0162(11) Uani 1 1 d . . . . .
H10 H 0.682192 0.399099 0.208287 0.019 Uiso 1 1 calc R . . . .
C11 C 0.5549(5) 0.4377(3) 0.2420(3) 0.0145(10) Uani 1 1 d . . . . .
C12 C 0.4259(4) 0.4247(3) 0.2054(3) 0.0139(10) Uani 1 1 d . . . . .
C13 C 0.3788(5) 0.4624(3) 0.2621(3) 0.0142(10) Uani 1 1 d . . . . .
C14 C 0.9020(5) 0.5546(3) 0.3806(3) 0.0158(11) Uani 1 1 d . . . . .
H14 H 0.896463 0.606884 0.373027 0.019 Uiso 1 1 calc R . . . .
C15 C 1.0102(5) 0.5382(3) 0.3902(3) 0.0164(11) Uani 1 1 d . . . . .
H15 H 1.076651 0.578806 0.389132 0.020 Uiso 1 1 calc R . . . .
C16 C 1.0216(5) 0.4629(3) 0.4012(3) 0.0167(11) Uani 1 1 d . . . . .
H16 H 1.095979 0.451426 0.408921 0.020 Uiso 1 1 calc R . . . .
C17 C 0.9211(5) 0.4041(3) 0.4008(3) 0.0155(11) Uani 1 1 d . . . . .
C18 C 0.9201(5) 0.3230(3) 0.4112(3) 0.0192(11) Uani 1 1 d . . . . .
H18 H 0.991107 0.306977 0.418695 0.023 Uiso 1 1 calc R . . . .
C19 C 0.8191(5) 0.2694(3) 0.4103(3) 0.0184(11) Uani 1 1 d . . . . .
H19 H 0.820918 0.216176 0.416972 0.022 Uiso 1 1 calc R . . . .
C20 C 0.7093(5) 0.2900(3) 0.3998(3) 0.0179(11) Uani 1 1 d . . . . .
C21 C 0.6002(5) 0.2356(3) 0.3966(3) 0.0198(12) Uani 1 1 d . . . . .
H21 H 0.596030 0.180926 0.401461 0.024 Uiso 1 1 calc R . . . .
C22 C 0.5003(5) 0.2621(3) 0.3863(3) 0.0203(12) Uani 1 1 d . . . . .
H22 H 0.427383 0.225244 0.384182 0.024 Uiso 1 1 calc R . . . .
C23 C 0.5038(5) 0.3427(3) 0.3789(3) 0.0179(11) Uani 1 1 d . . . . .
H23 H 0.433191 0.359153 0.372148 0.021 Uiso 1 1 calc R . . . .
C24 C 0.6072(5) 0.3986(3) 0.3811(3) 0.0127(10) Uani 1 1 d . . . . .
C25 C 0.7088(5) 0.3698(3) 0.3917(3) 0.0137(10) Uani 1 1 d . . . . .
C26 C 0.8146(5) 0.4252(3) 0.3911(3) 0.0130(10) Uani 1 1 d . . . . .
C27 C 0.7295(5) 0.7144(3) 0.4229(3) 0.0174(11) Uani 1 1 d . . . . .
C28 C 0.6835(5) 0.7505(3) 0.3139(3) 0.0186(11) Uani 1 1 d . . . . .
C29 C 0.6659(5) 0.7962(4) 0.2618(4) 0.0243(13) Uani 1 1 d . . . . .
H29 H 0.688623 0.858334 0.283826 0.029 Uiso 1 1 calc R . . . .
C30 C 0.6130(5) 0.7456(4) 0.1752(4) 0.0262(13) Uani 1 1 d . . . . .
H30 H 0.598245 0.773449 0.136193 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5812(5) 0.6549(4) 0.1444(4) 0.0236(12) Uani 1 1 d . . . . .
H31 H 0.545443 0.622288 0.084671 0.028 Uiso 1 1 calc R . . . .
C32 C 0.6002(5) 0.6103(3) 0.1985(3) 0.0203(12) Uani 1 1 d . . . . .
H32 H 0.579097 0.548297 0.177047 0.024 Uiso 1 1 calc R . . . .
C33 C 0.6510(5) 0.6604(3) 0.2849(3) 0.0176(11) Uani 1 1 d . . . . .
C34 C 0.7767(4) 0.7329(3) 0.5119(3) 0.0166(11) Uani 1 1 d . . . . .
C35 C 0.7621(4) 0.6666(3) 0.5449(3) 0.0163(11) Uani 1 1 d . . . . .
C36 C 0.8115(5) 0.6955(3) 0.6348(3) 0.0188(11) Uani 1 1 d . . . . .
H36 H 0.802432 0.652841 0.658668 0.023 Uiso 1 1 calc R . . . .
C37 C 0.8718(5) 0.7825(3) 0.6885(3) 0.0218(12) Uani 1 1 d . . . . .
H37 H 0.904222 0.798764 0.748327 0.026 Uiso 1 1 calc R . . . .
C38 C 0.8857(5) 0.8468(4) 0.6562(4) 0.0263(13) Uani 1 1 d . . . . .
H38 H 0.926935 0.907098 0.693514 0.032 Uiso 1 1 calc R . . . .
C39 C 0.8393(5) 0.8226(3) 0.5700(4) 0.0233(12) Uani 1 1 d . . . . .
H39 H 0.849134 0.867017 0.548136 0.028 Uiso 1 1 calc R . . . .
C40 C 0.2709(6) 0.7131(4) 0.1168(5) 0.0360(16) Uani 1 1 d . . . . .
H40 H 0.246545 0.703201 0.058452 0.043 Uiso 1 1 calc R . . . .
C41 C 0.2968(6) 0.6472(4) 0.1459(6) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.288996 0.592881 0.106949 0.060 Uiso 1 1 calc R . . . .
C42 C 0.3329(7) 0.6624(5) 0.2296(6) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.354575 0.619405 0.248978 0.066 Uiso 1 1 calc R . . . .
C43 C 0.3389(6) 0.7381(5) 0.2870(5) 0.0450(19) Uani 1 1 d . . . . .
C44 C 0.3708(6) 0.7622(5) 0.3768(5) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.390721 0.721955 0.401273 0.060 Uiso 1 1 calc R . . . .
C45 C 0.3735(7) 0.8376(5) 0.4264(5) 0.052(2) Uani 1 1 d . . . . .
H45 H 0.392909 0.848574 0.484443 0.062 Uiso 1 1 calc R . . . .
C46 C 0.3483(6) 0.9025(5) 0.3956(4) 0.0397(18) Uani 1 1 d . . . . .
C47 C 0.3541(6) 0.9842(5) 0.4449(4) 0.0399(17) Uani 1 1 d . . . . .
H47 H 0.372444 0.998645 0.503331 0.048 Uiso 1 1 calc R . . . .
C48 C 0.3341(5) 1.0432(4) 0.4105(4) 0.0308(14) Uani 1 1 d . . . . .
H48 H 0.339496 1.098941 0.445408 0.037 Uiso 1 1 calc R . . . .
C49 C 0.3053(5) 1.0238(4) 0.3243(3) 0.0239(12) Uani 1 1 d . . . . .
H49 H 0.289280 1.066013 0.301551 0.029 Uiso 1 1 calc R . . . .
C50 C 0.2998(5) 0.9438(3) 0.2711(3) 0.0181(11) Uani 1 1 d . . . . .
C51 C 0.3198(5) 0.8835(4) 0.3087(4) 0.0252(13) Uani 1 1 d . . . . .
C52 C 0.3140(5) 0.8024(4) 0.2559(4) 0.0307(15) Uani 1 1 d . . . . .
C53 C 0.3253(5) 1.0771(3) 0.1394(3) 0.0182(11) Uani 1 1 d . . . . .
H53 H 0.407184 1.077614 0.152604 0.022 Uiso 1 1 calc R . . . .
C54 C 0.2982(5) 1.1491(4) 0.1283(3) 0.0214(12) Uani 1 1 d . . . . .
H54 H 0.361194 1.197863 0.133957 0.026 Uiso 1 1 calc R . . . .
C55 C 0.1805(5) 1.1498(3) 0.1093(3) 0.0194(11) Uani 1 1 d . . . . .
H55 H 0.161316 1.198329 0.100244 0.023 Uiso 1 1 calc R . . . .
C56 C 0.0892(5) 1.0788(3) 0.1033(3) 0.0163(11) Uani 1 1 d . . . . .
C57 C -0.0355(5) 1.0718(4) 0.0856(3) 0.0197(12) Uani 1 1 d . . . . .
H57 H -0.062541 1.116527 0.073050 0.024 Uiso 1 1 calc R . . . .
C58 C -0.1170(5) 1.0033(4) 0.0863(3) 0.0219(12) Uani 1 1 d . . . . .
H58 H -0.198898 1.001702 0.075346 0.026 Uiso 1 1 calc R . . . .
C59 C -0.0814(5) 0.9330(3) 0.1032(3) 0.0174(11) Uani 1 1 d . . . . .
C60 C -0.1597(5) 0.8616(3) 0.1071(3) 0.0195(11) Uani 1 1 d . . . . .
H60 H -0.242099 0.857224 0.098099 0.023 Uiso 1 1 calc R . . . .
C61 C -0.1168(5) 0.7980(4) 0.1240(3) 0.0209(12) Uani 1 1 d . . . . .
H61 H -0.169701 0.750990 0.128480 0.025 Uiso 1 1 calc R . . . .
C62 C 0.0039(5) 0.8003(3) 0.1350(3) 0.0184(11) Uani 1 1 d . . . . .
H62 H 0.029795 0.754330 0.145338 0.022 Uiso 1 1 calc R . . . .
C63 C 0.0853(4) 0.8699(3) 0.1308(3) 0.0136(10) Uani 1 1 d . . . . .
C64 C 0.0383(5) 0.9352(3) 0.1153(3) 0.0146(10) Uani 1 1 d . . . . .
C65 C 0.1222(5) 1.0088(3) 0.1158(3) 0.0140(10) Uani 1 1 d . . . . .
C66 C 0.4720(5) 0.9166(3) 0.0882(3) 0.0165(11) Uani 1 1 d . . . . .
C67 C 0.6529(5) 0.9823(3) 0.1987(3) 0.0150(10) Uani 1 1 d . . . . .
C68 C 0.7780(5) 1.0198(3) 0.2511(3) 0.0183(11) Uani 1 1 d . . . . .
H68 H 0.838768 1.027042 0.229698 0.022 Uiso 1 1 calc R . . . .
C69 C 0.8085(5) 1.0461(3) 0.3369(3) 0.0177(11) Uani 1 1 d . . . . .
H69 H 0.893468 1.071835 0.376132 0.021 Uiso 1 1 calc R . . . .
C70 C 0.7192(5) 1.0362(3) 0.3677(3) 0.0168(11) Uani 1 1 d . . . . .
H70 H 0.744343 1.054654 0.427327 0.020 Uiso 1 1 calc R . . . .
C71 C 0.5935(5) 0.9997(3) 0.3133(3) 0.0161(11) Uani 1 1 d . . . . .
H71 H 0.532302 0.993962 0.334410 0.019 Uiso 1 1 calc R . . . .
C72 C 0.5618(4) 0.9724(3) 0.2274(3) 0.0138(10) Uani 1 1 d . . . . .
C73 C 0.3917(5) 0.8736(3) -0.0003(3) 0.0169(11) Uani 1 1 d . . . . .
C74 C 0.2619(5) 0.8293(3) -0.0310(3) 0.0202(12) Uani 1 1 d . . . . .
C75 C 0.1936(5) 0.7822(4) -0.1209(4) 0.0233(12) Uani 1 1 d . . . . .
H75 H 0.107385 0.750405 -0.143453 0.028 Uiso 1 1 calc R . . . .
C76 C 0.2476(5) 0.7814(4) -0.1755(3) 0.0244(12) Uani 1 1 d . . . . .
H76 H 0.198958 0.749231 -0.234962 0.029 Uiso 1 1 calc R . . . .
C77 C 0.3742(5) 0.8274(4) -0.1446(3) 0.0240(12) Uani 1 1 d . . . . .
H77 H 0.411342 0.828064 -0.182802 0.029 Uiso 1 1 calc R . . . .
C78 C 0.4439(5) 0.8714(3) -0.0592(3) 0.0214(12) Uani 1 1 d . . . . .
H78 H 0.530172 0.901624 -0.038555 0.026 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0104(3) 0.76102(18) 0.3366(3) 0.0687(13) Uani 0.787(8) 1 d D U P A 1
Cl2 Cl 0.0282(3) 0.9363(2) 0.43402(17) 0.0445(8) Uani 0.787(8) 1 d D U P A 1
C79 C 0.0174(10) 0.8661(6) 0.3388(6) 0.035(2) Uani 0.787(8) 1 d D U P A 1
H79A H 0.090076 0.892415 0.329808 0.042 Uiso 0.787(8) 1 calc R . P A 1
H79B H -0.057698 0.860333 0.291373 0.042 Uiso 0.787(8) 1 calc R . P A 1
Cl11 Cl 0.0395(10) 0.7799(7) 0.4062(11) 0.077(5) Uani 0.213(8) 1 d D U P A 2
Cl12 Cl 0.0090(13) 0.9347(7) 0.3897(14) 0.077(5) Uani 0.213(8) 1 d D U P A 2
C179 C 0.034(5) 0.839(2) 0.340(2) 0.038(6) Uani 0.213(8) 1 d D U P A 2
H17A H -0.034608 0.803505 0.283065 0.046 Uiso 0.213(8) 1 calc R . P A 2
H17B H 0.112580 0.854971 0.334938 0.046 Uiso 0.213(8) 1 calc R . P A 2
Cl3 Cl 0.2460(4) 0.4625(2) -0.0559(2) 0.1279(13) Uani 0.541(5) 1 d D U P B 3
Cl4 Cl 0.1405(3) 0.5692(2) -0.1328(2) 0.0496(11) Uani 0.541(5) 1 d D U P B 3
C80 C 0.1558(17) 0.4657(11) -0.1526(10) 0.066(4) Uani 0.541(5) 1 d D U P B 3
H80A H 0.073047 0.418892 -0.179867 0.080 Uiso 0.541(5) 1 calc R . P B 3
H80B H 0.196029 0.455364 -0.191692 0.080 Uiso 0.541(5) 1 calc R . P B 3
Cl13 Cl 0.2460(4) 0.4625(2) -0.0559(2) 0.1279(13) Uani 0.459(5) 1 d D U P B 4
Cl14 Cl 0.0073(7) 0.4269(5) -0.1725(6) 0.129(3) Uani 0.459(5) 1 d D U P B 4
C180 C 0.1595(18) 0.447(3) -0.1617(14) 0.125(6) Uani 0.459(5) 1 d D U P B 4
H18A H 0.189982 0.500130 -0.171998 0.150 Uiso 0.459(5) 1 calc R . P B 4
H18B H 0.164566 0.396275 -0.202252 0.150 Uiso 0.459(5) 1 calc R . P B 4


_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 O2 2.123(3) . ?
Ir1 N1 2.035(4) . ?
Ir1 N2 2.045(4) . ?
Ir1 N3 2.167(4) . ?
Ir1 C11 1.994(5) . ?
Ir1 C24 1.994(5) . ?
Ir2 O4 2.129(4) . ?
Ir2 N4 2.042(4) . ?
Ir2 N5 2.040(4) . ?
Ir2 N6 2.152(4) . ?
Ir2 C50 2.000(5) . ?
Ir2 C63 1.999(5) . ?
O1 C27 1.366(6) . ?
O1 C28 1.364(6) . ?
O2 C35 1.301(6) . ?
O3 C66 1.369(6) . ?
O3 C67 1.376(6) . ?
O4 C74 1.285(6) . ?
N1 C1 1.324(6) . ?
N1 C13 1.365(6) . ?
N2 C14 1.327(6) . ?
N2 C26 1.370(6) . ?
N3 C27 1.320(6) . ?
N3 C33 1.409(6) . ?
N4 C40 1.336(7) . ?
N4 C52 1.375(8) . ?
N5 C53 1.347(6) . ?
N5 C65 1.370(6) . ?
N6 C66 1.326(6) . ?
N6 C72 1.422(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(7) . ?
C4 C5 1.441(7) . ?
C4 C13 1.409(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.344(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.438(7) . ?
C7 C8 1.409(7) . ?
C7 C12 1.399(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(7) . ?
C11 C12 1.432(7) . ?
C12 C13 1.412(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(7) . ?
C17 C18 1.441(7) . ?
C17 C26 1.403(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.354(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.434(7) . ?
C20 C21 1.415(7) . ?
C20 C25 1.406(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(7) . ?
C24 C25 1.416(7) . ?
C25 C26 1.425(7) . ?
C27 C34 1.430(7) . ?
C28 C29 1.380(7) . ?
C28 C33 1.378(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(7) . ?
C34 C35 1.423(7) . ?
C34 C39 1.425(7) . ?
C35 C36 1.420(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.371(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.421(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(11) . ?
C43 C44 1.447(11) . ?
C43 C52 1.412(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.325(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.420(9) . ?
C46 C47 1.392(10) . ?
C46 C51 1.416(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.350(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.402(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(7) . ?
C50 C51 1.406(7) . ?
C51 C52 1.407(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.397(7) . ?
C56 C57 1.424(7) . ?
C56 C65 1.395(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.356(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.439(7) . ?
C59 C60 1.402(7) . ?
C59 C64 1.401(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.370(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.417(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.403(7) . ?
C63 C64 1.417(7) . ?
C64 C65 1.422(7) . ?
C66 C73 1.423(7) . ?
C67 C68 1.378(7) . ?
C67 C72 1.380(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.377(7) . ?
C73 C74 1.426(7) . ?
C73 C78 1.415(7) . ?
C74 C75 1.428(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.364(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.397(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.361(7) . ?
C78 H78 0.9500 . ?
Cl1 C79 1.756(9) . ?
Cl2 C79 1.739(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
Cl11 C179 1.762(19) . ?
Cl12 C179 1.762(18) . ?
C179 H17A 0.9900 . ?
C179 H17B 0.9900 . ?
Cl3 C80 1.759(14) . ?
Cl4 C80 1.758(15) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
Cl13 C180 1.763(18) . ?
Cl14 C180 1.752(19) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?

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
O2 Ir1 N3 87.14(14) . . ?
N1 Ir1 O2 93.20(15) . . ?
N1 Ir1 N2 173.90(15) . . ?
N1 Ir1 N3 89.12(15) . . ?
N2 Ir1 O2 90.25(15) . . ?
N2 Ir1 N3 96.07(15) . . ?
C11 Ir1 O2 173.27(17) . . ?
C11 Ir1 N1 81.89(18) . . ?
C11 Ir1 N2 94.24(18) . . ?
C11 Ir1 N3 97.34(18) . . ?
C24 Ir1 O2 90.36(16) . . ?
C24 Ir1 N1 93.00(18) . . ?
C24 Ir1 N2 81.95(18) . . ?
C24 Ir1 N3 176.81(18) . . ?
C24 Ir1 C11 85.3(2) . . ?
O4 Ir2 N6 85.69(15) . . ?
N4 Ir2 O4 91.94(18) . . ?
N4 Ir2 N6 88.47(16) . . ?
N5 Ir2 O4 92.38(15) . . ?
N5 Ir2 N4 175.16(18) . . ?
N5 Ir2 N6 94.03(16) . . ?
C50 Ir2 O4 171.06(18) . . ?
C50 Ir2 N4 81.5(2) . . ?
C50 Ir2 N5 93.97(19) . . ?
C50 Ir2 N6 100.13(18) . . ?
C63 Ir2 O4 90.63(17) . . ?
C63 Ir2 N4 96.67(18) . . ?
C63 Ir2 N5 81.11(18) . . ?
C63 Ir2 N6 173.79(17) . . ?
C63 Ir2 C50 84.1(2) . . ?
C28 O1 C27 105.3(4) . . ?
C35 O2 Ir1 129.6(3) . . ?
C66 O3 C67 106.1(4) . . ?
C74 O4 Ir2 130.0(3) . . ?
C1 N1 Ir1 126.9(4) . . ?
C1 N1 C13 119.3(4) . . ?
C13 N1 Ir1 113.8(3) . . ?
C14 N2 Ir1 129.0(3) . . ?
C14 N2 C26 117.7(4) . . ?
C26 N2 Ir1 113.3(3) . . ?
C27 N3 Ir1 123.4(3) . . ?
C27 N3 C33 105.5(4) . . ?
C33 N3 Ir1 130.6(3) . . ?
C40 N4 Ir2 127.0(5) . . ?
C40 N4 C52 119.9(5) . . ?
C52 N4 Ir2 113.0(4) . . ?
C53 N5 Ir2 127.5(3) . . ?
C53 N5 C65 118.0(4) . . ?
C65 N5 Ir2 114.5(3) . . ?
C66 N6 Ir2 124.7(3) . . ?
C66 N6 C72 105.5(4) . . ?
C72 N6 Ir2 129.8(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.7(5) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 125.6(5) . . ?
C3 C4 C13 117.3(5) . . ?
C13 C4 C5 117.1(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 124.7(5) . . ?
C12 C7 C6 118.0(5) . . ?
C12 C7 C8 117.3(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(5) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 Ir1 131.9(4) . . ?
C10 C11 C12 115.9(5) . . ?
C12 C11 Ir1 112.2(3) . . ?
C7 C12 C11 124.2(5) . . ?
C7 C12 C13 119.5(5) . . ?
C13 C12 C11 116.3(4) . . ?
N1 C13 C4 122.0(4) . . ?
N1 C13 C12 115.8(4) . . ?
C4 C13 C12 122.2(5) . . ?
N2 C14 H14 118.4 . . ?
N2 C14 C15 123.1(5) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.3(5) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 124.2(5) . . ?
C16 C17 C26 118.5(5) . . ?
C26 C17 C18 117.3(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.4(5) . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 124.8(5) . . ?
C25 C20 C19 118.1(5) . . ?
C25 C20 C21 117.1(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(5) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 Ir1 131.4(4) . . ?
C23 C24 C25 115.9(4) . . ?
C25 C24 Ir1 112.7(4) . . ?
C20 C25 C24 124.2(5) . . ?
C20 C25 C26 119.2(5) . . ?
C24 C25 C26 116.6(4) . . ?
N2 C26 C17 122.3(5) . . ?
N2 C26 C25 115.5(4) . . ?
C17 C26 C25 122.1(5) . . ?
O1 C27 C34 116.6(4) . . ?
N3 C27 O1 113.0(5) . . ?
N3 C27 C34 130.3(5) . . ?
O1 C28 C29 126.9(5) . . ?
O1 C28 C33 108.9(4) . . ?
C33 C28 C29 124.2(5) . . ?
C28 C29 H29 122.2 . . ?
C28 C29 C30 115.7(5) . . ?
C30 C29 H29 122.2 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(5) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 121.5 . . ?
C33 C32 C31 117.0(5) . . ?
C33 C32 H32 121.5 . . ?
C28 C33 N3 107.3(4) . . ?
C28 C33 C32 119.9(5) . . ?
C32 C33 N3 132.8(5) . . ?
C35 C34 C27 123.3(5) . . ?
C35 C34 C39 118.8(5) . . ?
C39 C34 C27 117.9(5) . . ?
O2 C35 C34 125.5(5) . . ?
O2 C35 C36 117.9(5) . . ?
C36 C35 C34 116.7(5) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.8(5) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.3(5) . . ?
C39 C38 H38 120.3 . . ?
C34 C39 H39 119.0 . . ?
C38 C39 C34 122.1(5) . . ?
C38 C39 H39 119.0 . . ?
N4 C40 H40 120.1 . . ?
N4 C40 C41 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.0(7) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 128.4(7) . . ?
C42 C43 C52 116.6(7) . . ?
C52 C43 C44 115.0(7) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 C43 123.1(7) . . ?
C45 C44 H44 118.4 . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122.2(7) . . ?
C46 C45 H45 118.9 . . ?
C47 C46 C45 125.1(7) . . ?
C47 C46 C51 117.7(6) . . ?
C51 C46 C45 117.1(7) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(6) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.2(6) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(6) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 Ir2 131.3(4) . . ?
C49 C50 C51 115.8(5) . . ?
C51 C50 Ir2 112.9(4) . . ?
C50 C51 C46 123.0(6) . . ?
C50 C51 C52 116.6(5) . . ?
C52 C51 C46 120.3(6) . . ?
N4 C52 C43 122.0(6) . . ?
N4 C52 C51 115.8(5) . . ?
C51 C52 C43 122.1(6) . . ?
N5 C53 H53 119.1 . . ?
N5 C53 C54 121.8(5) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.1(5) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.6(5) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 125.4(5) . . ?
C65 C56 C55 117.7(5) . . ?
C65 C56 C57 116.9(5) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 122.0(5) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(5) . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 124.1(5) . . ?
C64 C59 C58 118.1(5) . . ?
C64 C59 C60 117.8(5) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.6(5) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.1(5) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 Ir2 131.0(4) . . ?
C62 C63 C64 115.7(5) . . ?
C64 C63 Ir2 113.2(4) . . ?
C59 C64 C63 124.3(5) . . ?
C59 C64 C65 119.3(4) . . ?
C63 C64 C65 116.3(4) . . ?
N5 C65 C56 122.8(5) . . ?
N5 C65 C64 114.9(4) . . ?
C56 C65 C64 122.3(5) . . ?
O3 C66 C73 117.5(4) . . ?
N6 C66 O3 112.5(4) . . ?
N6 C66 C73 129.9(5) . . ?
O3 C67 C68 127.6(5) . . ?
O3 C67 C72 108.3(4) . . ?
C68 C67 C72 124.1(5) . . ?
C67 C68 H68 122.4 . . ?
C67 C68 C69 115.2(5) . . ?
C69 C68 H68 122.4 . . ?
C68 C69 H69 119.0 . . ?
C68 C69 C70 122.1(5) . . ?
C70 C69 H69 119.0 . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(5) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 121.5 . . ?
C72 C71 C70 117.1(5) . . ?
C72 C71 H71 121.5 . . ?
C67 C72 N6 107.5(4) . . ?
C71 C72 N6 132.3(5) . . ?
C71 C72 C67 120.1(5) . . ?
C66 C73 C74 122.1(5) . . ?
C78 C73 C66 118.6(5) . . ?
C78 C73 C74 119.2(5) . . ?
O4 C74 C73 126.2(5) . . ?
O4 C74 C75 117.3(5) . . ?
C73 C74 C75 116.5(5) . . ?
C74 C75 H75 118.8 . . ?
C76 C75 C74 122.4(5) . . ?
C76 C75 H75 118.8 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.4(5) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119.4(5) . . ?
C78 C77 H77 120.3 . . ?
C73 C78 H78 119.0 . . ?
C77 C78 C73 122.0(5) . . ?
C77 C78 H78 119.0 . . ?
Cl1 C79 H79A 109.0 . . ?
Cl1 C79 H79B 109.0 . . ?
Cl2 C79 Cl1 112.9(5) . . ?
Cl2 C79 H79A 109.0 . . ?
Cl2 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
Cl11 C179 Cl12 106.5(14) . . ?
Cl11 C179 H17A 110.4 . . ?
Cl11 C179 H17B 110.4 . . ?
Cl12 C179 H17A 110.4 . . ?
Cl12 C179 H17B 110.4 . . ?
H17A C179 H17B 108.6 . . ?
Cl3 C80 Cl4 109.2(9) . . ?
Cl3 C80 H80A 109.8 . . ?
Cl3 C80 H80B 109.8 . . ?
Cl4 C80 H80A 109.8 . . ?
Cl4 C80 H80B 109.8 . . ?
H80A C80 H80B 108.3 . . ?
Cl13 C180 H18A 110.8 . . ?
Cl13 C180 H18B 110.8 . . ?
Cl14 C180 Cl13 104.7(12) . . ?
Cl14 C180 H18A 110.8 . . ?
Cl14 C180 H18B 110.8 . . ?
H18A C180 H18B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O2 C35 C34 5.8(7) . . . . ?
Ir1 O2 C35 C36 -173.8(3) . . . . ?
Ir1 N1 C1 C2 -178.9(4) . . . . ?
Ir1 N1 C13 C4 179.4(4) . . . . ?
Ir1 N1 C13 C12 -0.5(5) . . . . ?
Ir1 N2 C14 C15 -178.8(4) . . . . ?
Ir1 N2 C26 C17 178.8(4) . . . . ?
Ir1 N2 C26 C25 -1.8(5) . . . . ?
Ir1 N3 C27 O1 -171.4(3) . . . . ?
Ir1 N3 C27 C34 7.7(8) . . . . ?
Ir1 N3 C33 C28 170.9(3) . . . . ?
Ir1 N3 C33 C32 -9.7(8) . . . . ?
Ir1 C11 C12 C7 178.5(4) . . . . ?
Ir1 C11 C12 C13 -2.6(5) . . . . ?
Ir1 C24 C25 C20 -177.3(4) . . . . ?
Ir1 C24 C25 C26 0.7(6) . . . . ?
Ir2 O4 C74 C73 7.2(8) . . . . ?
Ir2 O4 C74 C75 -173.6(3) . . . . ?
Ir2 N4 C40 C41 175.3(4) . . . . ?
Ir2 N4 C52 C43 -176.6(5) . . . . ?
Ir2 N4 C52 C51 4.2(6) . . . . ?
Ir2 N5 C53 C54 -179.1(4) . . . . ?
Ir2 N5 C65 C56 -179.9(4) . . . . ?
Ir2 N5 C65 C64 1.9(5) . . . . ?
Ir2 N6 C66 O3 177.9(3) . . . . ?
Ir2 N6 C66 C73 -4.2(8) . . . . ?
Ir2 N6 C72 C67 -177.9(3) . . . . ?
Ir2 N6 C72 C71 4.0(8) . . . . ?
Ir2 C50 C51 C46 -179.9(4) . . . . ?
Ir2 C50 C51 C52 2.1(6) . . . . ?
Ir2 C63 C64 C59 -178.8(4) . . . . ?
Ir2 C63 C64 C65 -1.4(6) . . . . ?
O1 C27 C34 C35 169.6(4) . . . . ?
O1 C27 C34 C39 -9.2(7) . . . . ?
O1 C28 C29 C30 -179.5(5) . . . . ?
O1 C28 C33 N3 0.3(6) . . . . ?
O1 C28 C33 C32 -179.3(4) . . . . ?
O2 C35 C36 C37 179.0(5) . . . . ?
O3 C66 C73 C74 171.8(4) . . . . ?
O3 C66 C73 C78 -5.2(7) . . . . ?
O3 C67 C68 C69 -177.3(5) . . . . ?
O3 C67 C72 N6 -0.3(5) . . . . ?
O3 C67 C72 C71 178.1(4) . . . . ?
O4 C74 C75 C76 178.7(5) . . . . ?
N1 C1 C2 C3 -0.8(7) . . . . ?
N2 C14 C15 C16 0.0(8) . . . . ?
N3 C27 C34 C35 -9.5(9) . . . . ?
N3 C27 C34 C39 171.8(5) . . . . ?
N4 C40 C41 C42 -0.7(10) . . . . ?
N5 C53 C54 C55 0.1(8) . . . . ?
N6 C66 C73 C74 -6.0(8) . . . . ?
N6 C66 C73 C78 177.0(5) . . . . ?
C1 N1 C13 C4 0.8(7) . . . . ?
C1 N1 C13 C12 -179.2(4) . . . . ?
C1 C2 C3 C4 1.8(8) . . . . ?
C2 C3 C4 C5 -179.9(5) . . . . ?
C2 C3 C4 C13 -1.5(7) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
C3 C4 C13 N1 0.2(7) . . . . ?
C3 C4 C13 C12 -179.8(5) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C4 C13 N1 178.8(4) . . . . ?
C5 C4 C13 C12 -1.3(7) . . . . ?
C5 C6 C7 C8 178.8(5) . . . . ?
C5 C6 C7 C12 0.0(8) . . . . ?
C6 C7 C8 C9 -176.3(5) . . . . ?
C6 C7 C12 C11 178.5(5) . . . . ?
C6 C7 C12 C13 -0.3(7) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C7 C12 C13 N1 -179.0(4) . . . . ?
C7 C12 C13 C4 1.0(7) . . . . ?
C8 C7 C12 C11 -0.4(7) . . . . ?
C8 C7 C12 C13 -179.3(4) . . . . ?
C8 C9 C10 C11 -2.0(8) . . . . ?
C9 C10 C11 Ir1 -177.7(4) . . . . ?
C9 C10 C11 C12 3.9(7) . . . . ?
C10 C11 C12 C7 -2.8(7) . . . . ?
C10 C11 C12 C13 176.1(4) . . . . ?
C11 C12 C13 N1 2.1(6) . . . . ?
C11 C12 C13 C4 -177.9(4) . . . . ?
C12 C7 C8 C9 2.5(7) . . . . ?
C13 N1 C1 C2 -0.5(7) . . . . ?
C13 C4 C5 C6 0.9(7) . . . . ?
C14 N2 C26 C17 0.6(7) . . . . ?
C14 N2 C26 C25 180.0(4) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C15 C16 C17 C18 179.7(5) . . . . ?
C15 C16 C17 C26 -1.4(7) . . . . ?
C16 C17 C18 C19 179.8(5) . . . . ?
C16 C17 C26 N2 0.5(7) . . . . ?
C16 C17 C26 C25 -178.8(5) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C17 C26 N2 179.5(4) . . . . ?
C18 C17 C26 C25 0.2(7) . . . . ?
C18 C19 C20 C21 178.5(5) . . . . ?
C18 C19 C20 C25 -1.2(8) . . . . ?
C19 C20 C21 C22 179.9(5) . . . . ?
C19 C20 C25 C24 -179.9(5) . . . . ?
C19 C20 C25 C26 2.2(7) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C20 C25 C26 N2 178.9(4) . . . . ?
C20 C25 C26 C17 -1.8(7) . . . . ?
C21 C20 C25 C24 0.4(8) . . . . ?
C21 C20 C25 C26 -177.5(4) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 Ir1 176.3(4) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C20 -0.1(7) . . . . ?
C23 C24 C25 C26 177.9(4) . . . . ?
C24 C25 C26 N2 0.8(6) . . . . ?
C24 C25 C26 C17 -179.9(4) . . . . ?
C25 C20 C21 C22 -0.4(7) . . . . ?
C26 N2 C14 C15 -0.9(7) . . . . ?
C26 C17 C18 C19 0.9(7) . . . . ?
C27 O1 C28 C29 179.3(5) . . . . ?
C27 O1 C28 C33 0.3(5) . . . . ?
C27 N3 C33 C28 -0.8(5) . . . . ?
C27 N3 C33 C32 178.7(6) . . . . ?
C27 C34 C35 O2 1.9(8) . . . . ?
C27 C34 C35 C36 -178.5(5) . . . . ?
C27 C34 C39 C38 178.9(5) . . . . ?
C28 O1 C27 N3 -0.9(6) . . . . ?
C28 O1 C27 C34 180.0(4) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C28 C33 N3 -178.7(5) . . . . ?
C29 C28 C33 C32 1.7(8) . . . . ?
C29 C30 C31 C32 0.3(9) . . . . ?
C30 C31 C32 C33 0.8(8) . . . . ?
C31 C32 C33 N3 178.9(5) . . . . ?
C31 C32 C33 C28 -1.7(8) . . . . ?
C33 N3 C27 O1 1.0(6) . . . . ?
C33 N3 C27 C34 -179.9(5) . . . . ?
C33 C28 C29 C30 -0.6(8) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C35 C34 C39 C38 0.0(8) . . . . ?
C35 C36 C37 C38 0.8(8) . . . . ?
C36 C37 C38 C39 -0.4(8) . . . . ?
C37 C38 C39 C34 0.1(8) . . . . ?
C39 C34 C35 O2 -179.4(5) . . . . ?
C39 C34 C35 C36 0.3(7) . . . . ?
C40 N4 C52 C43 0.4(8) . . . . ?
C40 N4 C52 C51 -178.7(5) . . . . ?
C40 C41 C42 C43 3.6(11) . . . . ?
C41 C42 C43 C44 177.5(7) . . . . ?
C41 C42 C43 C52 -4.3(11) . . . . ?
C42 C43 C44 C45 -180.0(7) . . . . ?
C42 C43 C52 N4 2.3(9) . . . . ?
C42 C43 C52 C51 -178.6(6) . . . . ?
C43 C44 C45 C46 -1.8(11) . . . . ?
C44 C43 C52 N4 -179.3(5) . . . . ?
C44 C43 C52 C51 -0.1(9) . . . . ?
C44 C45 C46 C47 -177.4(7) . . . . ?
C44 C45 C46 C51 0.0(10) . . . . ?
C45 C46 C47 C48 176.9(6) . . . . ?
C45 C46 C51 C50 -176.3(6) . . . . ?
C45 C46 C51 C52 1.6(9) . . . . ?
C46 C47 C48 C49 0.8(10) . . . . ?
C46 C51 C52 N4 177.6(5) . . . . ?
C46 C51 C52 C43 -1.5(9) . . . . ?
C47 C46 C51 C50 1.3(9) . . . . ?
C47 C46 C51 C52 179.2(5) . . . . ?
C47 C48 C49 C50 -1.9(9) . . . . ?
C48 C49 C50 Ir2 179.6(4) . . . . ?
C48 C49 C50 C51 2.5(8) . . . . ?
C49 C50 C51 C46 -2.2(8) . . . . ?
C49 C50 C51 C52 179.7(5) . . . . ?
C50 C51 C52 N4 -4.3(8) . . . . ?
C50 C51 C52 C43 176.6(5) . . . . ?
C51 C46 C47 C48 -0.5(9) . . . . ?
C52 N4 C40 C41 -1.3(8) . . . . ?
C52 C43 C44 C45 1.8(10) . . . . ?
C53 N5 C65 C56 2.9(7) . . . . ?
C53 N5 C65 C64 -175.4(4) . . . . ?
C53 C54 C55 C56 1.6(8) . . . . ?
C54 C55 C56 C57 178.8(5) . . . . ?
C54 C55 C56 C65 -1.1(7) . . . . ?
C55 C56 C57 C58 -175.6(5) . . . . ?
C55 C56 C65 N5 -1.3(7) . . . . ?
C55 C56 C65 C64 176.9(5) . . . . ?
C56 C57 C58 C59 -1.3(8) . . . . ?
C57 C56 C65 N5 178.9(4) . . . . ?
C57 C56 C65 C64 -2.9(7) . . . . ?
C57 C58 C59 C60 178.2(5) . . . . ?
C57 C58 C59 C64 -2.8(8) . . . . ?
C58 C59 C60 C61 -179.7(5) . . . . ?
C58 C59 C64 C63 -178.8(5) . . . . ?
C58 C59 C64 C65 3.9(7) . . . . ?
C59 C60 C61 C62 -2.2(8) . . . . ?
C59 C64 C65 N5 177.2(4) . . . . ?
C59 C64 C65 C56 -1.1(7) . . . . ?
C60 C59 C64 C63 0.3(7) . . . . ?
C60 C59 C64 C65 -177.0(5) . . . . ?
C60 C61 C62 C63 1.5(8) . . . . ?
C61 C62 C63 Ir2 177.4(4) . . . . ?
C61 C62 C63 C64 0.1(7) . . . . ?
C62 C63 C64 C59 -1.0(7) . . . . ?
C62 C63 C64 C65 176.4(4) . . . . ?
C63 C64 C65 N5 -0.3(6) . . . . ?
C63 C64 C65 C56 -178.6(4) . . . . ?
C64 C59 C60 C61 1.2(7) . . . . ?
C65 N5 C53 C54 -2.3(7) . . . . ?
C65 C56 C57 C58 4.2(7) . . . . ?
C66 O3 C67 C68 178.8(5) . . . . ?
C66 O3 C67 C72 -0.1(5) . . . . ?
C66 N6 C72 C67 0.7(5) . . . . ?
C66 N6 C72 C71 -177.5(5) . . . . ?
C66 C73 C74 O4 4.6(8) . . . . ?
C66 C73 C74 C75 -174.6(5) . . . . ?
C66 C73 C78 C77 176.3(5) . . . . ?
C67 O3 C66 N6 0.6(5) . . . . ?
C67 O3 C66 C73 -177.6(4) . . . . ?
C67 C68 C69 C70 -0.7(7) . . . . ?
C68 C67 C72 N6 -179.3(4) . . . . ?
C68 C67 C72 C71 -0.9(8) . . . . ?
C68 C69 C70 C71 -0.6(8) . . . . ?
C69 C70 C71 C72 1.2(7) . . . . ?
C70 C71 C72 N6 177.5(5) . . . . ?
C70 C71 C72 C67 -0.5(7) . . . . ?
C72 N6 C66 O3 -0.8(5) . . . . ?
C72 N6 C66 C73 177.1(5) . . . . ?
C72 C67 C68 C69 1.5(8) . . . . ?
C73 C74 C75 C76 -2.0(8) . . . . ?
C74 C73 C78 C77 -0.8(8) . . . . ?
C74 C75 C76 C77 0.0(9) . . . . ?
C75 C76 C77 C78 1.7(9) . . . . ?
C76 C77 C78 C73 -1.3(8) . . . . ?
C78 C73 C74 O4 -178.5(5) . . . . ?
C78 C73 C74 C75 2.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2063613'
loop_
_audit_author_name
_audit_author_address
'Shigeki Mori'
;Ehime University
Japan
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C39 H24 Ir N3 O2, 1.18(C H2 Cl2), 0.32(C6 H14)'
_chemical_formula_sum            'C42.10 H30.85 Cl2.36 Ir N3 O2'
_chemical_formula_weight         886.55
_chemical_absolute_configuration ?
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.15927(16)
_cell_length_b                   27.4078(5)
_cell_length_c                   14.7784(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.475(2)
_cell_angle_gamma                90
_cell_volume                     3622.31(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42025
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.04
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                16041
_reflns_number_total             17491
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Flack x determined using 7002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         17491
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+7.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C79 = Cl2-C79
 1.78 with sigma of 0.02
 Cl3-C80 = Cl4-C80
 1.78 with sigma of 0.02
 Cl5-C87 = Cl6-C87
 1.78 with sigma of 0.02
 C81-C82 = C82-C83 = C83-C84 = C84-C85 = C85-C86
 1.55 with sigma of 0.02
 Cl1-Cl2
 2.85 with sigma of 0.04
 Cl3-Cl4
 2.85 with sigma of 0.04
 Cl5-Cl6
 2.85 with sigma of 0.04
 C81-C83 = C82-C84 = C83-C85 = C84-C86
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C79: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl3 \\sim Cl4 \\sim C80: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl5 \\sim Cl6 \\sim C87: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1, Cl2, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, C82, C83, C84, C85, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl5)=Sof(Cl6)=Sof(C87)=Sof(H87A)=Sof(H87B)=1-FVAR(1)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,
 H84B), C85(H85A,H85B), C87(H87A,H87B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38),
 C39(H39), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51),
  C52(H52), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63),
 C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C76(H76),
  C77(H77), C78(H78)
6.c Idealised Me refined with riding coordinates:
 C81(H81A,H81B,H81C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.48998(3) 0.42129(2) 0.73313(2) 0.02045(9) Uani 1 1 d . . . . .
Ir2 Ir 0.37691(4) 0.61186(2) 0.23048(2) 0.02281(9) Uani 1 1 d . . . . .
O1 O 0.6130(7) 0.5144(3) 0.5273(5) 0.0367(18) Uani 1 1 d . . . . .
O2 O 0.5271(8) 0.3730(3) 0.6349(5) 0.0311(16) Uani 1 1 d . . . . .
O3 O 0.2649(7) 0.5402(3) 0.4651(5) 0.043(2) Uani 1 1 d . . . . .
O4 O 0.2879(7) 0.5468(2) 0.1755(5) 0.0329(16) Uani 1 1 d . . . . .
N1 N 0.7108(8) 0.4051(3) 0.8080(5) 0.0218(16) Uani 1 1 d . . . . .
N2 N 0.4320(8) 0.4649(3) 0.8301(5) 0.0198(15) Uani 1 1 d . . . . .
N3 N 0.5650(8) 0.4791(3) 0.6543(6) 0.0273(18) Uani 1 1 d . . . . .
N4 N 0.4829(8) 0.6741(3) 0.2819(5) 0.0249(17) Uani 1 1 d . . . . .
N5 N 0.1628(8) 0.6440(3) 0.1715(5) 0.0217(16) Uani 1 1 d . . . . .
N6 N 0.3171(8) 0.5914(3) 0.3583(6) 0.0311(19) Uani 1 1 d . . . . .
C1 C 0.7167(10) 0.3635(3) 0.8601(6) 0.0198(18) Uani 1 1 d . . . . .
C2 C 0.5758(9) 0.3406(3) 0.8595(6) 0.0210(18) Uani 1 1 d . . . . .
C3 C 0.4449(9) 0.3628(3) 0.8046(6) 0.0177(16) Uani 1 1 d . . . . .
C4 C 0.3103(10) 0.3394(3) 0.8075(7) 0.0260(19) Uani 1 1 d . . . . .
H4 H 0.219010 0.353117 0.774394 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3064(11) 0.2963(4) 0.8580(7) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.212594 0.281335 0.857354 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4355(11) 0.2748(4) 0.9087(7) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.430073 0.245453 0.941927 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5745(10) 0.2970(3) 0.9105(6) 0.0227(18) Uani 1 1 d . . . . .
C8 C 0.7127(10) 0.2772(3) 0.9608(6) 0.0245(19) Uani 1 1 d . . . . .
H8 H 0.711513 0.247574 0.994095 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8450(10) 0.2994(4) 0.9623(7) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.934569 0.285340 0.996953 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8519(10) 0.3444(3) 0.9117(7) 0.0246(19) Uani 1 1 d . . . . .
C11 C 0.9855(11) 0.3698(4) 0.9098(7) 0.032(2) Uani 1 1 d . . . . .
H11 H 1.079265 0.357829 0.942777 0.038 Uiso 1 1 calc R . . . .
C12 C 0.9772(10) 0.4117(3) 0.8598(8) 0.033(2) Uani 1 1 d . . . . .
H12 H 1.065180 0.430049 0.860031 0.039 Uiso 1 1 calc R . . . .
C13 C 0.8384(9) 0.4280(3) 0.8075(6) 0.0262(19) Uani 1 1 d . . . . .
H13 H 0.836144 0.456415 0.770505 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2955(9) 0.4878(3) 0.8022(7) 0.0224(19) Uani 1 1 d . . . . .
C15 C 0.2129(9) 0.4734(3) 0.7122(7) 0.0240(19) Uani 1 1 d . . . . .
C16 C 0.2777(10) 0.4356(4) 0.6663(6) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.1911(10) 0.4198(5) 0.5831(6) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.227382 0.394566 0.549754 0.046 Uiso 1 1 calc R . . . .
C18 C 0.0486(11) 0.4407(5) 0.5467(7) 0.042(3) Uani 1 1 d . . . . .
H18 H -0.008597 0.428761 0.489590 0.051 Uiso 1 1 calc R . . . .
C19 C -0.0080(11) 0.4768(5) 0.5903(8) 0.039(3) Uani 1 1 d . . . . .
H19 H -0.102182 0.490642 0.562762 0.046 Uiso 1 1 calc R . . . .
C20 C 0.0712(10) 0.4941(4) 0.6762(7) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.0206(10) 0.5312(4) 0.7325(8) 0.034(2) Uani 1 1 d . . . . .
H21 H -0.070754 0.547752 0.708360 0.041 Uiso 1 1 calc R . . . .
C22 C 0.0976(11) 0.5430(4) 0.8168(8) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.058150 0.567234 0.850749 0.041 Uiso 1 1 calc R . . . .
C23 C 0.2379(10) 0.5205(3) 0.8587(8) 0.031(2) Uani 1 1 d . . . . .
C24 C 0.3210(11) 0.5276(3) 0.9486(8) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.286368 0.549482 0.989171 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4526(11) 0.5029(3) 0.9784(7) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.507429 0.506511 1.040436 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5060(10) 0.4722(3) 0.9168(7) 0.0246(19) Uani 1 1 d . . . . .
H26 H 0.598810 0.455997 0.937866 0.030 Uiso 1 1 calc R . . . .
C27 C 0.5749(10) 0.4726(4) 0.5681(7) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.6002(10) 0.5289(4) 0.6749(7) 0.030(2) Uani 1 1 d . . . . .
C29 C 0.6132(11) 0.5558(4) 0.7545(8) 0.037(3) Uani 1 1 d . . . . .
H29 H 0.593952 0.542137 0.809836 0.045 Uiso 1 1 calc R . . . .
C30 C 0.6570(12) 0.6052(5) 0.7493(8) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.668699 0.625496 0.802471 0.052 Uiso 1 1 calc R . . . .
C31 C 0.6830(12) 0.6241(4) 0.6669(9) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.710917 0.657455 0.665750 0.053 Uiso 1 1 calc R . . . .
C32 C 0.6709(11) 0.5980(4) 0.5893(8) 0.043(3) Uani 1 1 d . . . . .
H32 H 0.689784 0.611383 0.533633 0.051 Uiso 1 1 calc R . . . .
C33 C 0.6287(10) 0.5497(4) 0.5964(7) 0.034(3) Uani 1 1 d . . . . .
C34 C 0.5610(10) 0.4288(5) 0.5128(6) 0.035(3) Uani 1 1 d . . . . .
C35 C 0.5379(11) 0.3824(4) 0.5499(6) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.5292(13) 0.3426(5) 0.4902(8) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.511527 0.311178 0.512766 0.054 Uiso 1 1 calc R . . . .
C37 C 0.5453(18) 0.3468(6) 0.3993(9) 0.064(4) Uani 1 1 d . . . . .
H37 H 0.538239 0.318926 0.360425 0.077 Uiso 1 1 calc R . . . .
C38 C 0.573(2) 0.3950(7) 0.3649(10) 0.074(5) Uani 1 1 d . . . . .
H38 H 0.586264 0.398912 0.303204 0.089 Uiso 1 1 calc R . . . .
C39 C 0.5811(14) 0.4348(6) 0.4223(8) 0.055(4) Uani 1 1 d . . . . .
H39 H 0.600049 0.466283 0.400623 0.066 Uiso 1 1 calc R . . . .
C40 C 0.6280(10) 0.6675(4) 0.3318(6) 0.026(2) Uani 1 1 d . . . . .
C41 C 0.6805(9) 0.6186(4) 0.3315(5) 0.025(2) Uani 1 1 d . . . . .
C42 C 0.5812(10) 0.5834(4) 0.2789(6) 0.027(2) Uani 1 1 d . . . . .
C43 C 0.6404(11) 0.5371(4) 0.2764(8) 0.040(3) Uani 1 1 d . . . . .
H43 H 0.580303 0.512400 0.241731 0.048 Uiso 1 1 calc R . . . .
C44 C 0.7859(11) 0.5254(4) 0.3233(9) 0.044(3) Uani 1 1 d . . . . .
H44 H 0.820411 0.492859 0.320277 0.052 Uiso 1 1 calc R . . . .
C45 C 0.8786(11) 0.5586(5) 0.3725(8) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.977279 0.549524 0.402582 0.050 Uiso 1 1 calc R . . . .
C46 C 0.8288(10) 0.6067(5) 0.3793(7) 0.035(2) Uani 1 1 d . . . . .
C47 C 0.9167(10) 0.6461(5) 0.4279(7) 0.043(3) Uani 1 1 d . . . . .
H47 H 1.014677 0.639430 0.462535 0.051 Uiso 1 1 calc R . . . .
C48 C 0.8641(12) 0.6922(5) 0.4258(8) 0.041(3) Uani 1 1 d . . . . .
H48 H 0.926917 0.716981 0.458059 0.050 Uiso 1 1 calc R . . . .
C49 C 0.7159(11) 0.7050(5) 0.3764(7) 0.034(3) Uani 1 1 d . . . . .
C50 C 0.6537(12) 0.7519(4) 0.3689(7) 0.038(3) Uani 1 1 d . . . . .
H50 H 0.710094 0.778631 0.398972 0.045 Uiso 1 1 calc R . . . .
C51 C 0.5119(12) 0.7590(4) 0.3183(7) 0.032(2) Uani 1 1 d . . . . .
H51 H 0.469169 0.790783 0.313156 0.038 Uiso 1 1 calc R . . . .
C52 C 0.4294(10) 0.7193(4) 0.2738(6) 0.0260(19) Uani 1 1 d . . . . .
H52 H 0.332380 0.724988 0.236747 0.031 Uiso 1 1 calc R . . . .
C53 C 0.1486(10) 0.6538(3) 0.0799(6) 0.0203(17) Uani 1 1 d . . . . .
C54 C 0.2774(9) 0.6453(3) 0.0423(6) 0.0192(16) Uani 1 1 d . . . . .
C55 C 0.4079(10) 0.6276(3) 0.1024(6) 0.0226(18) Uani 1 1 d . . . . .
C56 C 0.5340(10) 0.6233(3) 0.0655(6) 0.027(2) Uani 1 1 d . . . . .
H56 H 0.625980 0.613505 0.104349 0.032 Uiso 1 1 calc R . . . .
C57 C 0.5280(11) 0.6331(4) -0.0283(7) 0.032(2) Uani 1 1 d . . . . .
H57 H 0.616382 0.629271 -0.051452 0.038 Uiso 1 1 calc R . . . .
C58 C 0.4008(11) 0.6478(3) -0.0874(6) 0.028(2) Uani 1 1 d . . . . .
H58 H 0.399533 0.653221 -0.151019 0.034 Uiso 1 1 calc R . . . .
C59 C 0.2686(10) 0.6550(3) -0.0523(6) 0.0225(18) Uani 1 1 d . . . . .
C60 C 0.1268(11) 0.6715(3) -0.1088(6) 0.027(2) Uani 1 1 d . . . . .
H60 H 0.118060 0.676354 -0.173402 0.032 Uiso 1 1 calc R . . . .
C61 C 0.0085(11) 0.6799(3) -0.0715(7) 0.028(2) Uani 1 1 d . . . . .
H61 H -0.081626 0.691318 -0.110183 0.034 Uiso 1 1 calc R . . . .
C62 C 0.0136(10) 0.6723(3) 0.0258(6) 0.0226(18) Uani 1 1 d . . . . .
C63 C -0.1036(11) 0.6822(4) 0.0709(7) 0.030(2) Uani 1 1 d . . . . .
H63 H -0.194152 0.696023 0.036957 0.036 Uiso 1 1 calc R . . . .
C64 C -0.0884(10) 0.6722(4) 0.1630(7) 0.029(2) Uani 1 1 d . . . . .
H64 H -0.167969 0.678166 0.193560 0.035 Uiso 1 1 calc R . . . .
C65 C 0.0479(10) 0.6530(4) 0.2110(7) 0.028(2) Uani 1 1 d . . . . .
H65 H 0.059019 0.645904 0.275085 0.034 Uiso 1 1 calc R . . . .
C66 C 0.2853(10) 0.5467(4) 0.3755(8) 0.034(3) Uani 1 1 d . . . . .
C67 C 0.3172(9) 0.6187(5) 0.4413(6) 0.037(3) Uani 1 1 d . . . . .
C68 C 0.3330(11) 0.6680(5) 0.4623(7) 0.037(3) Uani 1 1 d . . . . .
H68 H 0.352907 0.691389 0.419162 0.044 Uiso 1 1 calc R . . . .
C69 C 0.3178(13) 0.6810(6) 0.5518(8) 0.050(3) Uani 1 1 d . . . . .
H69 H 0.329221 0.714282 0.569852 0.060 Uiso 1 1 calc R . . . .
C70 C 0.2875(13) 0.6481(6) 0.6132(8) 0.047(3) Uani 1 1 d . . . . .
H70 H 0.277644 0.659222 0.672491 0.057 Uiso 1 1 calc R . . . .
C71 C 0.2703(11) 0.5995(6) 0.5936(7) 0.053(4) Uani 1 1 d . . . . .
H71 H 0.250001 0.576551 0.637559 0.063 Uiso 1 1 calc R . . . .
C72 C 0.2846(10) 0.5854(5) 0.5048(8) 0.041(3) Uani 1 1 d . . . . .
C73 C 0.2604(12) 0.5053(4) 0.3160(9) 0.042(3) Uani 1 1 d . . . . .
C74 C 0.2648(10) 0.5083(4) 0.2202(8) 0.035(2) Uani 1 1 d . . . . .
C75 C 0.2341(14) 0.4648(4) 0.1684(10) 0.049(3) Uani 1 1 d . . . . .
H75 H 0.236473 0.465604 0.104456 0.059 Uiso 1 1 calc R . . . .
C76 C 0.2011(16) 0.4215(6) 0.2056(13) 0.076(5) Uani 1 1 d . . . . .
H76 H 0.183238 0.392657 0.169276 0.092 Uiso 1 1 calc R . . . .
C77 C 0.1947(18) 0.4216(7) 0.3027(14) 0.090(6) Uani 1 1 d . . . . .
H77 H 0.168823 0.392350 0.329903 0.108 Uiso 1 1 calc R . . . .
C78 C 0.2239(15) 0.4615(5) 0.3551(12) 0.059(4) Uani 1 1 d . . . . .
H78 H 0.220089 0.460247 0.418787 0.071 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9219(4) 0.28102(15) 0.7046(3) 0.0668(9) Uani 1 1 d D U . . .
Cl2 Cl 0.9277(5) 0.31482(17) 0.5181(3) 0.0770(12) Uani 1 1 d D U . . .
C79 C 0.9017(15) 0.3325(6) 0.6286(9) 0.067(4) Uani 1 1 d D U . . .
H79A H 0.800786 0.346781 0.622631 0.080 Uiso 1 1 calc R . . . .
H79B H 0.976273 0.357730 0.654937 0.080 Uiso 1 1 calc R . . . .
Cl3 Cl 0.8318(6) 0.4651(2) 0.1065(4) 0.115(2) Uani 1 1 d D U . . .
Cl4 Cl 0.8692(6) 0.5462(2) -0.0121(4) 0.1100(19) Uani 1 1 d D U . . .
C80 C 0.8833(15) 0.5293(6) 0.1118(11) 0.087(5) Uani 1 1 d D U . . .
H80A H 0.986345 0.534089 0.148421 0.105 Uiso 1 1 calc R . . . .
H80B H 0.813549 0.548950 0.139676 0.105 Uiso 1 1 calc R . . . .
C81 C 1.190(3) 0.2627(12) 0.354(2) 0.102(8) Uani 0.641(8) 1 d D U P A 1
H81A H 1.240136 0.249461 0.307139 0.153 Uiso 0.641(8) 1 calc R . P A 1
H81B H 1.227800 0.246556 0.413384 0.153 Uiso 0.641(8) 1 calc R . P A 1
H81C H 1.208596 0.297856 0.360420 0.153 Uiso 0.641(8) 1 calc R . P A 1
C82 C 1.024(3) 0.2539(10) 0.3239(19) 0.100(6) Uani 0.641(8) 1 d D U P A 1
H82A H 0.977760 0.248987 0.377973 0.120 Uiso 0.641(8) 1 calc R . P A 1
H82B H 1.002300 0.225119 0.282588 0.120 Uiso 0.641(8) 1 calc R . P A 1
C83 C 0.968(3) 0.3004(11) 0.273(2) 0.108(6) Uani 0.641(8) 1 d D U P A 1
H83A H 0.989373 0.327577 0.317583 0.130 Uiso 0.641(8) 1 calc R . P A 1
H83B H 1.028496 0.305993 0.225675 0.130 Uiso 0.641(8) 1 calc R . P A 1
C84 C 0.808(3) 0.3041(11) 0.2248(18) 0.107(6) Uani 0.641(8) 1 d D U P A 1
H84A H 0.784306 0.276528 0.180682 0.128 Uiso 0.641(8) 1 calc R . P A 1
H84B H 0.746103 0.300037 0.271598 0.128 Uiso 0.641(8) 1 calc R . P A 1
C85 C 0.764(4) 0.3488(12) 0.175(2) 0.122(7) Uani 0.641(8) 1 d D U P A 1
H85A H 0.830476 0.349836 0.130296 0.146 Uiso 0.641(8) 1 calc R . P A 1
H85B H 0.803067 0.374131 0.221444 0.146 Uiso 0.641(8) 1 calc R . P A 1
C86 C 0.610(3) 0.3737(11) 0.1159(14) 0.094(7) Uani 0.641(8) 1 d D U P A 1
H86A H 0.604102 0.369169 0.049480 0.141 Uiso 0.641(8) 1 calc R . P A 1
H86B H 0.610069 0.408659 0.129963 0.141 Uiso 0.641(8) 1 calc R . P A 1
H86C H 0.523329 0.358213 0.133135 0.141 Uiso 0.641(8) 1 calc R . P A 1
Cl5 Cl 0.417(2) 0.2368(4) 0.2362(12) 0.119(6) Uani 0.359(8) 1 d D U P A 2
Cl6 Cl 0.2467(11) 0.2905(3) 0.1067(6) 0.051(3) Uani 0.359(8) 1 d D U P A 2
C87 C 0.249(5) 0.2752(16) 0.224(2) 0.090(8) Uani 0.359(8) 1 d D U P A 2
H87A H 0.159567 0.256564 0.230871 0.109 Uiso 0.359(8) 1 calc R . P A 2
H87B H 0.263989 0.303830 0.265417 0.109 Uiso 0.359(8) 1 calc R . P A 2


_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 O2 2.047(7) . ?
Ir1 N1 2.132(7) . ?
Ir1 N2 2.024(8) . ?
Ir1 N3 2.164(7) . ?
Ir1 C3 2.011(8) . ?
Ir1 C16 2.020(9) . ?
Ir2 O4 2.054(7) . ?
Ir2 N4 2.028(8) . ?
Ir2 N5 2.155(7) . ?
Ir2 N6 2.151(8) . ?
Ir2 C42 2.011(9) . ?
Ir2 C55 2.020(9) . ?
O1 C27 1.373(12) . ?
O1 C33 1.392(15) . ?
O2 C35 1.307(11) . ?
O3 C66 1.388(13) . ?
O3 C72 1.368(16) . ?
O4 C74 1.285(12) . ?
N1 C1 1.371(11) . ?
N1 C13 1.327(11) . ?
N2 C14 1.380(11) . ?
N2 C26 1.328(12) . ?
N3 C27 1.309(13) . ?
N3 C28 1.419(14) . ?
N4 C40 1.386(11) . ?
N4 C52 1.328(13) . ?
N5 C53 1.358(11) . ?
N5 C65 1.333(12) . ?
N6 C66 1.298(13) . ?
N6 C67 1.436(14) . ?
C1 C2 1.434(12) . ?
C1 C10 1.407(12) . ?
C2 C3 1.430(12) . ?
C2 C7 1.413(13) . ?
C3 C4 1.399(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(13) . ?
C7 C8 1.430(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.452(13) . ?
C10 C11 1.413(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.437(14) . ?
C14 C23 1.403(13) . ?
C15 C16 1.434(14) . ?
C15 C20 1.412(12) . ?
C16 C17 1.381(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.420(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.345(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(16) . ?
C20 C21 1.452(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.332(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.439(13) . ?
C23 C24 1.394(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(14) . ?
C26 H26 0.9500 . ?
C27 C34 1.442(16) . ?
C28 C29 1.372(16) . ?
C28 C33 1.367(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.337(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(16) . ?
C34 C35 1.420(16) . ?
C34 C39 1.398(14) . ?
C35 C36 1.394(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.46(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.422(15) . ?
C40 C49 1.382(14) . ?
C41 C42 1.436(14) . ?
C41 C46 1.427(12) . ?
C42 C43 1.383(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.345(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.407(18) . ?
C46 C47 1.442(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.349(18) . ?
C48 H48 0.9500 . ?
C48 C49 1.439(15) . ?
C49 C50 1.401(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.367(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.405(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.428(12) . ?
C53 C62 1.413(12) . ?
C54 C55 1.412(12) . ?
C54 C59 1.408(12) . ?
C55 C56 1.385(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.401(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.358(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.430(13) . ?
C59 C60 1.456(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.337(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.443(13) . ?
C62 C63 1.407(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.366(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.399(13) . ?
C65 H65 0.9500 . ?
C66 C73 1.424(18) . ?
C67 C68 1.385(18) . ?
C67 C72 1.388(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.406(16) . ?
C69 H69 0.9500 . ?
C69 C70 1.349(17) . ?
C70 H70 0.9500 . ?
C70 C71 1.37(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.400(17) . ?
C73 C74 1.428(17) . ?
C73 C78 1.404(15) . ?
C74 C75 1.413(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.368(18) . ?
C76 H76 0.9500 . ?
C76 C77 1.45(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.33(3) . ?
C78 H78 0.9500 . ?
Cl1 C79 1.788(15) . ?
Cl2 C79 1.769(13) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
Cl3 C80 1.819(16) . ?
Cl4 C80 1.867(16) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.51(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.51(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.49(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.44(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.64(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Cl5 C87 1.84(3) . ?
Cl6 C87 1.78(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?

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
O2 Ir1 N1 87.1(3) . . ?
O2 Ir1 N3 88.3(3) . . ?
N1 Ir1 N3 93.2(3) . . ?
N2 Ir1 O2 173.6(3) . . ?
N2 Ir1 N1 96.9(3) . . ?
N2 Ir1 N3 96.4(3) . . ?
C3 Ir1 O2 86.6(3) . . ?
C3 Ir1 N1 80.9(3) . . ?
C3 Ir1 N2 89.1(3) . . ?
C3 Ir1 N3 172.4(3) . . ?
C3 Ir1 C16 97.3(4) . . ?
C16 Ir1 O2 94.0(3) . . ?
C16 Ir1 N1 177.8(3) . . ?
C16 Ir1 N2 81.9(3) . . ?
C16 Ir1 N3 88.8(3) . . ?
O4 Ir2 N5 86.9(3) . . ?
O4 Ir2 N6 88.1(3) . . ?
N4 Ir2 O4 174.7(3) . . ?
N4 Ir2 N5 97.3(3) . . ?
N4 Ir2 N6 94.7(3) . . ?
N6 Ir2 N5 94.6(3) . . ?
C42 Ir2 O4 93.6(4) . . ?
C42 Ir2 N4 82.0(4) . . ?
C42 Ir2 N5 176.5(3) . . ?
C42 Ir2 N6 88.9(3) . . ?
C42 Ir2 C55 96.2(4) . . ?
C55 Ir2 O4 86.5(3) . . ?
C55 Ir2 N4 91.0(3) . . ?
C55 Ir2 N5 80.4(3) . . ?
C55 Ir2 N6 172.8(3) . . ?
C27 O1 C33 104.7(8) . . ?
C35 O2 Ir1 127.8(7) . . ?
C72 O3 C66 105.0(8) . . ?
C74 O4 Ir2 127.2(7) . . ?
C1 N1 Ir1 112.5(5) . . ?
C13 N1 Ir1 129.6(6) . . ?
C13 N1 C1 117.9(7) . . ?
C14 N2 Ir1 114.6(6) . . ?
C26 N2 Ir1 127.9(6) . . ?
C26 N2 C14 117.4(8) . . ?
C27 N3 Ir1 121.4(7) . . ?
C27 N3 C28 106.1(8) . . ?
C28 N3 Ir1 132.3(6) . . ?
C40 N4 Ir2 114.5(7) . . ?
C52 N4 Ir2 127.9(6) . . ?
C52 N4 C40 117.6(8) . . ?
C53 N5 Ir2 111.6(6) . . ?
C65 N5 Ir2 129.3(6) . . ?
C65 N5 C53 119.0(8) . . ?
C66 N6 Ir2 121.9(8) . . ?
C66 N6 C67 106.4(9) . . ?
C67 N6 Ir2 131.4(7) . . ?
N1 C1 C2 115.8(8) . . ?
N1 C1 C10 122.5(8) . . ?
C10 C1 C2 121.8(8) . . ?
C3 C2 C1 117.4(8) . . ?
C7 C2 C1 118.6(8) . . ?
C7 C2 C3 124.0(8) . . ?
C2 C3 Ir1 113.3(6) . . ?
C4 C3 Ir1 131.6(7) . . ?
C4 C3 C2 115.1(8) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(9) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(9) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(9) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C8 119.3(8) . . ?
C6 C7 C2 117.9(8) . . ?
C6 C7 C8 122.8(9) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(8) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(8) . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C9 117.6(8) . . ?
C1 C10 C11 118.1(8) . . ?
C11 C10 C9 124.3(8) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(9) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(9) . . ?
C13 C12 H12 119.9 . . ?
N1 C13 C12 122.6(8) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N2 C14 C15 114.4(8) . . ?
N2 C14 C23 123.0(9) . . ?
C23 C14 C15 122.5(8) . . ?
C16 C15 C14 116.6(8) . . ?
C20 C15 C14 119.7(9) . . ?
C20 C15 C16 123.6(9) . . ?
C15 C16 Ir1 111.2(7) . . ?
C17 C16 Ir1 132.9(8) . . ?
C17 C16 C15 115.5(9) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(11) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(11) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(10) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C21 116.6(9) . . ?
C19 C20 C15 117.3(10) . . ?
C19 C20 C21 126.1(9) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.3(9) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 118.5 . . ?
C21 C22 C23 122.9(10) . . ?
C23 C22 H22 118.5 . . ?
C14 C23 C22 115.6(10) . . ?
C24 C23 C14 117.2(9) . . ?
C24 C23 C22 127.2(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(10) . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C25 122.6(8) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
O1 C27 C34 116.4(9) . . ?
N3 C27 O1 113.1(10) . . ?
N3 C27 C34 130.4(10) . . ?
C29 C28 N3 132.4(9) . . ?
C33 C28 N3 107.2(10) . . ?
C33 C28 C29 120.4(10) . . ?
C28 C29 H29 122.0 . . ?
C28 C29 C30 116.1(9) . . ?
C30 C29 H29 122.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(12) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.6(11) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 H32 122.6 . . ?
C31 C32 C33 114.7(10) . . ?
C33 C32 H32 122.6 . . ?
C28 C33 O1 108.9(9) . . ?
C28 C33 C32 124.7(12) . . ?
C32 C33 O1 126.4(9) . . ?
C35 C34 C27 122.0(8) . . ?
C39 C34 C27 115.5(11) . . ?
C39 C34 C35 122.4(11) . . ?
O2 C35 C34 126.6(9) . . ?
O2 C35 C36 116.7(10) . . ?
C36 C35 C34 116.7(9) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 123.0(13) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.5(13) . . ?
C38 C37 H37 120.8 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(12) . . ?
C39 C38 H38 120.3 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 119.9(14) . . ?
C38 C39 H39 120.0 . . ?
N4 C40 C41 114.1(9) . . ?
C49 C40 N4 123.3(10) . . ?
C49 C40 C41 122.6(9) . . ?
C40 C41 C42 117.4(8) . . ?
C40 C41 C46 120.0(10) . . ?
C46 C41 C42 122.5(10) . . ?
C41 C42 Ir2 111.3(7) . . ?
C43 C42 Ir2 133.4(8) . . ?
C43 C42 C41 115.2(9) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.3(11) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.3(11) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(10) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C47 116.4(11) . . ?
C45 C46 C41 117.9(11) . . ?
C45 C46 C47 125.7(10) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.1(10) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.2(11) . . ?
C49 C48 H48 118.9 . . ?
C40 C49 C48 116.7(11) . . ?
C40 C49 C50 117.4(9) . . ?
C50 C49 C48 125.9(10) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(10) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(10) . . ?
C52 C51 H51 120.1 . . ?
N4 C52 C51 122.0(9) . . ?
N4 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
N5 C53 C54 116.5(8) . . ?
N5 C53 C62 121.3(8) . . ?
C62 C53 C54 122.2(8) . . ?
C55 C54 C53 118.0(8) . . ?
C59 C54 C53 118.7(8) . . ?
C59 C54 C55 123.3(8) . . ?
C54 C55 Ir2 113.1(6) . . ?
C56 C55 Ir2 130.4(7) . . ?
C56 C55 C54 116.5(8) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(9) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 118.7 . . ?
C58 C57 C56 122.5(9) . . ?
C58 C57 H57 118.7 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.0(8) . . ?
C59 C58 H58 120.5 . . ?
C54 C59 C58 117.5(8) . . ?
C54 C59 C60 118.8(8) . . ?
C58 C59 C60 123.7(8) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(9) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 122.1(9) . . ?
C62 C61 H61 119.0 . . ?
C53 C62 C61 116.8(8) . . ?
C63 C62 C53 117.7(8) . . ?
C63 C62 C61 125.5(8) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(9) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 121.0 . . ?
C63 C64 C65 117.9(9) . . ?
C65 C64 H64 121.0 . . ?
N5 C65 C64 123.4(9) . . ?
N5 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
O3 C66 C73 116.7(9) . . ?
N6 C66 O3 113.1(11) . . ?
N6 C66 C73 130.1(10) . . ?
C68 C67 N6 132.8(9) . . ?
C68 C67 C72 121.0(11) . . ?
C72 C67 N6 106.0(11) . . ?
C67 C68 H68 122.2 . . ?
C67 C68 C69 115.6(10) . . ?
C69 C68 H68 122.2 . . ?
C68 C69 H69 118.7 . . ?
C70 C69 C68 122.6(14) . . ?
C70 C69 H69 118.7 . . ?
C69 C70 H70 118.6 . . ?
C69 C70 C71 122.7(12) . . ?
C71 C70 H70 118.6 . . ?
C70 C71 H71 122.1 . . ?
C70 C71 C72 115.9(10) . . ?
C72 C71 H71 122.1 . . ?
O3 C72 C67 109.5(10) . . ?
O3 C72 C71 128.3(10) . . ?
C67 C72 C71 122.1(13) . . ?
C66 C73 C74 122.1(9) . . ?
C78 C73 C66 116.7(12) . . ?
C78 C73 C74 121.2(13) . . ?
O4 C74 C73 126.9(11) . . ?
O4 C74 C75 116.7(11) . . ?
C75 C74 C73 116.3(10) . . ?
C74 C75 H75 118.3 . . ?
C76 C75 C74 123.4(14) . . ?
C76 C75 H75 118.3 . . ?
C75 C76 H76 121.4 . . ?
C75 C76 C77 117.1(17) . . ?
C77 C76 H76 121.4 . . ?
C76 C77 H77 119.0 . . ?
C78 C77 C76 122.1(14) . . ?
C78 C77 H77 119.0 . . ?
C73 C78 H78 120.1 . . ?
C77 C78 C73 119.9(15) . . ?
C77 C78 H78 120.1 . . ?
Cl1 C79 H79A 109.6 . . ?
Cl1 C79 H79B 109.6 . . ?
Cl2 C79 Cl1 110.3(8) . . ?
Cl2 C79 H79A 109.6 . . ?
Cl2 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
Cl3 C80 Cl4 103.6(9) . . ?
Cl3 C80 H80A 111.0 . . ?
Cl3 C80 H80B 111.0 . . ?
Cl4 C80 H80A 111.0 . . ?
Cl4 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
C81 C82 C83 103(2) . . ?
H82A C82 H82B 109.1 . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C82 C83 H83A 107.5 . . ?
C82 C83 H83B 107.5 . . ?
H83A C83 H83B 107.0 . . ?
C84 C83 C82 119(3) . . ?
C84 C83 H83A 107.5 . . ?
C84 C83 H83B 107.5 . . ?
C83 C84 H84A 108.3 . . ?
C83 C84 H84B 108.3 . . ?
H84A C84 H84B 107.4 . . ?
C85 C84 C83 116(3) . . ?
C85 C84 H84A 108.3 . . ?
C85 C84 H84B 108.3 . . ?
C84 C85 H85A 102.7 . . ?
C84 C85 H85B 102.7 . . ?
C84 C85 C86 138(3) . . ?
H85A C85 H85B 105.0 . . ?
C86 C85 H85A 102.7 . . ?
C86 C85 H85B 102.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Cl5 C87 H87A 113.0 . . ?
Cl5 C87 H87B 113.0 . . ?
Cl6 C87 Cl5 93.8(15) . . ?
Cl6 C87 H87A 113.0 . . ?
Cl6 C87 H87B 113.0 . . ?
H87A C87 H87B 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O2 C35 C34 15.9(14) . . . . ?
Ir1 O2 C35 C36 -165.7(7) . . . . ?
Ir1 N1 C1 C2 -3.6(10) . . . . ?
Ir1 N1 C1 C10 176.8(7) . . . . ?
Ir1 N1 C13 C12 -178.2(7) . . . . ?
Ir1 N2 C14 C15 5.1(9) . . . . ?
Ir1 N2 C14 C23 -178.1(6) . . . . ?
Ir1 N2 C26 C25 -178.8(7) . . . . ?
Ir1 N3 C27 O1 175.2(5) . . . . ?
Ir1 N3 C27 C34 -9.0(13) . . . . ?
Ir1 N3 C28 C29 7.8(15) . . . . ?
Ir1 N3 C28 C33 -174.6(6) . . . . ?
Ir1 C3 C4 C5 175.1(7) . . . . ?
Ir1 C16 C17 C18 -172.1(8) . . . . ?
Ir2 O4 C74 C73 16.6(14) . . . . ?
Ir2 O4 C74 C75 -166.3(7) . . . . ?
Ir2 N4 C40 C41 4.9(9) . . . . ?
Ir2 N4 C40 C49 -176.5(7) . . . . ?
Ir2 N4 C52 C51 175.6(6) . . . . ?
Ir2 N5 C53 C54 -4.9(9) . . . . ?
Ir2 N5 C53 C62 176.1(7) . . . . ?
Ir2 N5 C65 C64 -177.0(7) . . . . ?
Ir2 N6 C66 O3 173.7(5) . . . . ?
Ir2 N6 C66 C73 -10.4(14) . . . . ?
Ir2 N6 C67 C68 11.4(15) . . . . ?
Ir2 N6 C67 C72 -173.3(6) . . . . ?
Ir2 C42 C43 C44 -174.2(8) . . . . ?
Ir2 C55 C56 C57 175.2(7) . . . . ?
O1 C27 C34 C35 173.2(8) . . . . ?
O1 C27 C34 C39 -3.0(13) . . . . ?
O2 C35 C36 C37 -177.1(11) . . . . ?
O3 C66 C73 C74 174.4(8) . . . . ?
O3 C66 C73 C78 -2.7(14) . . . . ?
O4 C74 C75 C76 -177.2(11) . . . . ?
N1 C1 C2 C3 0.6(12) . . . . ?
N1 C1 C2 C7 178.9(8) . . . . ?
N1 C1 C10 C9 -178.4(8) . . . . ?
N1 C1 C10 C11 0.7(14) . . . . ?
N2 C14 C15 C16 3.6(11) . . . . ?
N2 C14 C15 C20 179.7(7) . . . . ?
N2 C14 C23 C22 176.9(8) . . . . ?
N2 C14 C23 C24 -3.5(13) . . . . ?
N3 C27 C34 C35 -2.5(16) . . . . ?
N3 C27 C34 C39 -178.7(10) . . . . ?
N3 C28 C29 C30 177.4(9) . . . . ?
N3 C28 C33 O1 -0.2(10) . . . . ?
N3 C28 C33 C32 -178.3(9) . . . . ?
N4 C40 C41 C42 1.6(11) . . . . ?
N4 C40 C41 C46 179.2(7) . . . . ?
N4 C40 C49 C48 179.7(8) . . . . ?
N4 C40 C49 C50 -0.8(14) . . . . ?
N5 C53 C54 C55 -0.1(12) . . . . ?
N5 C53 C54 C59 -179.8(8) . . . . ?
N5 C53 C62 C61 -177.9(8) . . . . ?
N5 C53 C62 C63 2.7(13) . . . . ?
N6 C66 C73 C74 -1.4(17) . . . . ?
N6 C66 C73 C78 -178.5(10) . . . . ?
N6 C67 C68 C69 176.4(10) . . . . ?
N6 C67 C72 O3 -0.1(10) . . . . ?
N6 C67 C72 C71 -177.9(9) . . . . ?
C1 N1 C13 C12 -1.5(14) . . . . ?
C1 C2 C3 Ir1 3.0(10) . . . . ?
C1 C2 C3 C4 -179.1(8) . . . . ?
C1 C2 C7 C6 -179.6(8) . . . . ?
C1 C2 C7 C8 -0.1(12) . . . . ?
C1 C10 C11 C12 1.1(15) . . . . ?
C2 C1 C10 C9 2.0(13) . . . . ?
C2 C1 C10 C11 -178.9(9) . . . . ?
C2 C3 C4 C5 -2.4(13) . . . . ?
C2 C7 C8 C9 1.2(14) . . . . ?
C3 C2 C7 C6 -1.4(13) . . . . ?
C3 C2 C7 C8 178.1(8) . . . . ?
C3 C4 C5 C6 0.9(15) . . . . ?
C4 C5 C6 C7 0.5(15) . . . . ?
C5 C6 C7 C2 -0.3(13) . . . . ?
C5 C6 C7 C8 -179.8(9) . . . . ?
C6 C7 C8 C9 -179.3(9) . . . . ?
C7 C2 C3 Ir1 -175.2(7) . . . . ?
C7 C2 C3 C4 2.7(13) . . . . ?
C7 C8 C9 C10 -0.6(15) . . . . ?
C8 C9 C10 C1 -1.0(14) . . . . ?
C8 C9 C10 C11 180.0(10) . . . . ?
C9 C10 C11 C12 -179.9(10) . . . . ?
C10 C1 C2 C3 -179.8(8) . . . . ?
C10 C1 C2 C7 -1.5(13) . . . . ?
C10 C11 C12 C13 -3.0(16) . . . . ?
C11 C12 C13 N1 3.3(16) . . . . ?
C13 N1 C1 C2 179.1(8) . . . . ?
C13 N1 C1 C10 -0.5(13) . . . . ?
C14 N2 C26 C25 -1.8(12) . . . . ?
C14 C15 C16 Ir1 -10.4(9) . . . . ?
C14 C15 C16 C17 175.3(8) . . . . ?
C14 C15 C20 C19 -176.6(8) . . . . ?
C14 C15 C20 C21 2.9(12) . . . . ?
C14 C23 C24 C25 -0.2(14) . . . . ?
C15 C14 C23 C22 -6.6(12) . . . . ?
C15 C14 C23 C24 173.0(8) . . . . ?
C15 C16 C17 C18 0.8(15) . . . . ?
C15 C20 C21 C22 -4.8(13) . . . . ?
C16 C15 C20 C19 -0.9(13) . . . . ?
C16 C15 C20 C21 178.6(8) . . . . ?
C16 C17 C18 C19 0.6(17) . . . . ?
C17 C18 C19 C20 -2.2(17) . . . . ?
C18 C19 C20 C15 2.2(14) . . . . ?
C18 C19 C20 C21 -177.2(10) . . . . ?
C19 C20 C21 C22 174.6(10) . . . . ?
C20 C15 C16 Ir1 173.8(7) . . . . ?
C20 C15 C16 C17 -0.6(13) . . . . ?
C20 C21 C22 C23 0.9(15) . . . . ?
C21 C22 C23 C14 4.7(14) . . . . ?
C21 C22 C23 C24 -174.8(10) . . . . ?
C22 C23 C24 C25 179.3(9) . . . . ?
C23 C14 C15 C16 -173.1(8) . . . . ?
C23 C14 C15 C20 2.9(13) . . . . ?
C23 C24 C25 C26 2.7(14) . . . . ?
C24 C25 C26 N2 -1.7(14) . . . . ?
C26 N2 C14 C15 -172.2(7) . . . . ?
C26 N2 C14 C23 4.5(12) . . . . ?
C27 O1 C33 C28 -0.1(9) . . . . ?
C27 O1 C33 C32 178.0(9) . . . . ?
C27 N3 C28 C29 -177.2(10) . . . . ?
C27 N3 C28 C33 0.4(10) . . . . ?
C27 C34 C35 O2 -0.4(15) . . . . ?
C27 C34 C35 C36 -178.8(9) . . . . ?
C27 C34 C39 C38 178.6(12) . . . . ?
C28 N3 C27 O1 -0.5(10) . . . . ?
C28 N3 C27 C34 175.3(9) . . . . ?
C28 C29 C30 C31 0.6(15) . . . . ?
C29 C28 C33 O1 177.8(8) . . . . ?
C29 C28 C33 C32 -0.4(15) . . . . ?
C29 C30 C31 C32 -0.8(17) . . . . ?
C30 C31 C32 C33 0.5(16) . . . . ?
C31 C32 C33 O1 -177.7(9) . . . . ?
C31 C32 C33 C28 0.1(15) . . . . ?
C33 O1 C27 N3 0.4(10) . . . . ?
C33 O1 C27 C34 -176.1(8) . . . . ?
C33 C28 C29 C30 0.0(14) . . . . ?
C34 C35 C36 C37 1.4(17) . . . . ?
C35 C34 C39 C38 2.3(18) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C38 C39 C34 0(2) . . . . ?
C39 C34 C35 O2 175.6(10) . . . . ?
C39 C34 C35 C36 -2.8(15) . . . . ?
C40 N4 C52 C51 -3.7(12) . . . . ?
C40 C41 C42 Ir2 -7.3(10) . . . . ?
C40 C41 C42 C43 176.4(9) . . . . ?
C40 C41 C46 C45 -176.4(8) . . . . ?
C40 C41 C46 C47 1.5(12) . . . . ?
C40 C49 C50 C51 -0.6(15) . . . . ?
C41 C40 C49 C48 -1.8(13) . . . . ?
C41 C40 C49 C50 177.7(9) . . . . ?
C41 C42 C43 C44 1.1(15) . . . . ?
C41 C46 C47 C48 -2.4(14) . . . . ?
C42 C41 C46 C45 1.0(13) . . . . ?
C42 C41 C46 C47 178.9(8) . . . . ?
C42 C43 C44 C45 -1.2(18) . . . . ?
C43 C44 C45 C46 1.1(17) . . . . ?
C44 C45 C46 C41 -1.0(15) . . . . ?
C44 C45 C46 C47 -178.7(10) . . . . ?
C45 C46 C47 C48 175.3(10) . . . . ?
C46 C41 C42 Ir2 175.3(7) . . . . ?
C46 C41 C42 C43 -1.0(13) . . . . ?
C46 C47 C48 C49 1.2(16) . . . . ?
C47 C48 C49 C40 1.0(15) . . . . ?
C47 C48 C49 C50 -178.5(10) . . . . ?
C48 C49 C50 C51 178.9(10) . . . . ?
C49 C40 C41 C42 -176.9(8) . . . . ?
C49 C40 C41 C46 0.6(13) . . . . ?
C49 C50 C51 C52 -0.2(15) . . . . ?
C50 C51 C52 N4 2.5(14) . . . . ?
C52 N4 C40 C41 -175.6(7) . . . . ?
C52 N4 C40 C49 2.9(12) . . . . ?
C53 N5 C65 C64 -0.1(14) . . . . ?
C53 C54 C55 Ir2 5.5(10) . . . . ?
C53 C54 C55 C56 -175.2(8) . . . . ?
C53 C54 C59 C58 177.9(8) . . . . ?
C53 C54 C59 C60 -2.5(12) . . . . ?
C53 C62 C63 C64 -2.7(14) . . . . ?
C54 C53 C62 C61 3.2(13) . . . . ?
C54 C53 C62 C63 -176.2(8) . . . . ?
C54 C55 C56 C57 -3.9(13) . . . . ?
C54 C59 C60 C61 3.7(13) . . . . ?
C55 C54 C59 C58 -1.9(13) . . . . ?
C55 C54 C59 C60 177.8(8) . . . . ?
C55 C56 C57 C58 0.9(15) . . . . ?
C56 C57 C58 C59 1.9(14) . . . . ?
C57 C58 C59 C54 -1.4(13) . . . . ?
C57 C58 C59 C60 179.0(9) . . . . ?
C58 C59 C60 C61 -176.7(9) . . . . ?
C59 C54 C55 Ir2 -174.8(6) . . . . ?
C59 C54 C55 C56 4.5(13) . . . . ?
C59 C60 C61 C62 -1.3(14) . . . . ?
C60 C61 C62 C53 -2.1(13) . . . . ?
C60 C61 C62 C63 177.2(9) . . . . ?
C61 C62 C63 C64 178.0(9) . . . . ?
C62 C53 C54 C55 178.8(8) . . . . ?
C62 C53 C54 C59 -0.9(13) . . . . ?
C62 C63 C64 C65 1.4(15) . . . . ?
C63 C64 C65 N5 0.1(15) . . . . ?
C65 N5 C53 C54 177.6(8) . . . . ?
C65 N5 C53 C62 -1.3(13) . . . . ?
C66 O3 C72 C67 -0.4(10) . . . . ?
C66 O3 C72 C71 177.2(10) . . . . ?
C66 N6 C67 C68 -174.8(10) . . . . ?
C66 N6 C67 C72 0.6(10) . . . . ?
C66 C73 C74 O4 -1.2(16) . . . . ?
C66 C73 C74 C75 -178.3(10) . . . . ?
C66 C73 C78 C77 178.0(13) . . . . ?
C67 N6 C66 O3 -0.9(10) . . . . ?
C67 N6 C66 C73 175.1(10) . . . . ?
C67 C68 C69 C70 -1.0(17) . . . . ?
C68 C67 C72 O3 175.9(9) . . . . ?
C68 C67 C72 C71 -1.9(14) . . . . ?
C68 C69 C70 C71 0.5(19) . . . . ?
C69 C70 C71 C72 -0.6(17) . . . . ?
C70 C71 C72 O3 -176.0(10) . . . . ?
C70 C71 C72 C67 1.3(15) . . . . ?
C72 O3 C66 N6 0.8(10) . . . . ?
C72 O3 C66 C73 -175.7(8) . . . . ?
C72 C67 C68 C69 1.6(14) . . . . ?
C73 C74 C75 C76 0.2(17) . . . . ?
C74 C73 C78 C77 1(2) . . . . ?
C74 C75 C76 C77 1(2) . . . . ?
C75 C76 C77 C78 -2(2) . . . . ?
C76 C77 C78 C73 1(2) . . . . ?
C78 C73 C74 O4 175.6(10) . . . . ?
C78 C73 C74 C75 -1.5(15) . . . . ?
C81 C82 C83 C84 175(3) . . . . ?
C82 C83 C84 C85 -178(3) . . . . ?
C83 C84 C85 C86 -176(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
