# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_mx6494
_database_code_depnum_ccdc_archive 'CCDC 1904938'
loop_
_audit_author_name
_audit_author_address
'Youran Liu'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;
_audit_creation_date             2017-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H12 B F24, C40 H39 Ir N2 P'
_chemical_formula_sum            'C72 H51 B F24 Ir N2 P'
_chemical_formula_weight         1634.12
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   18.4591(5)
_cell_length_b                   18.4591(5)
_cell_length_c                   40.8718(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13926.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35145
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4036
_cell_measurement_theta_min      1.1031
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            121575
_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         27.377
_diffrn_reflns_theta_min         1.210
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                15024
_reflns_number_total             15775
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 5077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         15775
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.282
_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)+40.8591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1095
_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
 F19A-C71 = F21A-C71 = F21-C71 = F20-C71 = F20A-C71 = F19-C71
 1.38 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C71 \\sim F19 \\sim F20 \\sim F21 \\sim F20A \\sim F19A \\sim F21A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C71) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21)
\\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F21A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F11A)
\\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F5A)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(F13A) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F14A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F6A)=Sof(F5A)=Sof(F4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F11A)=Sof(F12A)=Sof(F10A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F14A)=Sof(F13A)=Sof(F15A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F20A)=Sof(F19A)=Sof(F21A)=1-FVAR(4)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(4)
 Fixed X: F11A(0.44118)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C33(H33), C34(H34), C37(H37), C38(H38)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C35(H35A,H35B), C36(H36A,H36B), C39(H39A,H39B),
 C40(H40A,H40B)
5.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C44(H44), C46(H46), C50(H50), C52(H52), C54(H54), C58(H58),
 C60(H60), C62(H62), C66(H66), C68(H68), C70(H70), C2(H2), C3(H3), C4(H4),
 C5(H5), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
B1 B 0.6153(5) 0.4925(6) 0.3632(3) 0.030(2) Uani 1 1 d . . . . .
C41 C 0.5671(4) 0.4824(5) 0.3970(2) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.5455(5) 0.5402(5) 0.4166(2) 0.037(2) Uani 1 1 d . . . . .
H42 H 0.564295 0.587039 0.412011 0.044 Uiso 1 1 calc R . . . .
C43 C 0.4971(5) 0.5322(5) 0.4427(3) 0.043(2) Uani 1 1 d . . . . .
C44 C 0.4693(6) 0.4656(6) 0.4502(3) 0.048(3) Uani 1 1 d . . . . .
H44 H 0.436534 0.459982 0.467967 0.058 Uiso 1 1 calc R . . . .
C45 C 0.4900(5) 0.4062(6) 0.4315(3) 0.041(2) Uani 1 1 d . . . . .
C46 C 0.5369(4) 0.4147(6) 0.4052(2) 0.035(2) Uani 1 1 d . . . . .
H46 H 0.549031 0.373545 0.392380 0.043 Uiso 1 1 calc R . . . .
C47 C 0.4755(9) 0.5983(7) 0.4617(3) 0.069(4) Uani 1 1 d . . . . .
C48 C 0.4603(7) 0.3331(7) 0.4391(4) 0.058(3) Uani 1 1 d . . . . .
C49 C 0.5548(5) 0.4971(5) 0.3336(2) 0.030(2) Uani 1 1 d . . . . .
C50 C 0.5173(5) 0.5613(5) 0.3273(2) 0.036(2) Uani 1 1 d . . . . .
H50 H 0.532148 0.604569 0.337913 0.043 Uiso 1 1 calc R . . . .
C51 C 0.4582(5) 0.5638(5) 0.3055(3) 0.038(2) Uani 1 1 d . . . . .
C52 C 0.4361(5) 0.5022(5) 0.2892(2) 0.040(2) Uani 1 1 d . . . . .
H52 H 0.396697 0.503798 0.274269 0.048 Uiso 1 1 calc R . . . .
C53 C 0.4729(6) 0.4373(5) 0.2952(2) 0.038(2) Uani 1 1 d . . . . .
C54 C 0.5305(5) 0.4357(5) 0.3171(2) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.554321 0.390889 0.320880 0.046 Uiso 1 1 calc R . . . .
C55 C 0.4195(7) 0.6342(6) 0.2997(3) 0.050(3) Uani 1 1 d . . . . .
C56 C 0.4492(7) 0.3699(7) 0.2777(3) 0.055(3) Uani 1 1 d . . . . .
C57 C 0.6730(5) 0.4264(5) 0.3574(2) 0.032(2) Uani 1 1 d . . . . .
C58 C 0.7034(5) 0.4144(6) 0.3262(2) 0.037(2) Uani 1 1 d . . . . .
H58 H 0.687712 0.443553 0.308383 0.045 Uiso 1 1 calc R . . . .
C59 C 0.7558(5) 0.3612(6) 0.3204(3) 0.040(2) Uani 1 1 d . . . . .
C60 C 0.7799(6) 0.3170(6) 0.3458(3) 0.048(3) Uani 1 1 d . . . . .
H60 H 0.815270 0.280609 0.341994 0.058 Uiso 1 1 calc R . . . .
C61 C 0.7511(5) 0.3275(5) 0.3770(3) 0.041(2) Uani 1 1 d . . . . .
C62 C 0.6989(5) 0.3810(5) 0.3824(2) 0.034(2) Uani 1 1 d . . . . .
H62 H 0.680119 0.386924 0.403846 0.040 Uiso 1 1 calc R . . . .
C63 C 0.7901(7) 0.3531(6) 0.2875(3) 0.052(3) Uani 1 1 d . . . . .
C64 C 0.7779(6) 0.2818(6) 0.4054(3) 0.049(3) Uani 1 1 d . . . . .
C65 C 0.6663(5) 0.5660(5) 0.3659(2) 0.032(2) Uani 1 1 d . . . . .
C66 C 0.7040(5) 0.5800(6) 0.3948(3) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.698087 0.548113 0.412817 0.046 Uiso 1 1 calc R . . . .
C67 C 0.7506(6) 0.6398(7) 0.3980(3) 0.049(3) Uani 1 1 d . . . . .
C68 C 0.7627(5) 0.6866(5) 0.3720(3) 0.045(3) Uani 1 1 d . . . . .
H68 H 0.795204 0.726202 0.374210 0.054 Uiso 1 1 calc R . . . .
C69 C 0.7266(5) 0.6747(6) 0.3431(3) 0.044(2) Uani 1 1 d . . . . .
C70 C 0.6798(5) 0.6153(5) 0.3400(3) 0.037(2) Uani 1 1 d . . . . .
H70 H 0.655992 0.607720 0.319687 0.044 Uiso 1 1 calc R . . . .
C71 C 0.7898(9) 0.6480(8) 0.4288(4) 0.090(5) Uani 1 1 d D U . . .
C72 C 0.7365(7) 0.7265(7) 0.3155(3) 0.062(4) Uani 1 1 d . . . . .
F1 F 0.5315(7) 0.6303(7) 0.4758(3) 0.161(6) Uani 1 1 d . . . . .
F2 F 0.4327(9) 0.5856(6) 0.4855(3) 0.179(7) Uani 1 1 d . . . . .
F3 F 0.4489(6) 0.6497(5) 0.4442(2) 0.110(4) Uani 1 1 d . . . . .
F4 F 0.4107(12) 0.3333(8) 0.4626(5) 0.109(7) Uani 0.72(3) 1 d . U P A 1
F5 F 0.5097(9) 0.2880(9) 0.4493(7) 0.122(8) Uani 0.72(3) 1 d . U P A 1
F6 F 0.4303(12) 0.3012(9) 0.4136(4) 0.103(7) Uani 0.72(3) 1 d . U P A 1
F7 F 0.4206(4) 0.6778(3) 0.32620(16) 0.0601(18) Uani 1 1 d . . . . .
F8 F 0.3497(4) 0.6253(4) 0.2922(2) 0.088(3) Uani 1 1 d . . . . .
F9 F 0.4501(5) 0.6726(4) 0.2758(2) 0.092(3) Uani 1 1 d . . . . .
F10 F 0.3849(11) 0.3738(12) 0.2647(6) 0.112(10) Uani 0.55(3) 1 d . U P B 1
F11 F 0.4933(12) 0.3551(11) 0.2527(5) 0.105(10) Uani 0.55(3) 1 d . U P B 1
F12 F 0.4528(16) 0.3120(10) 0.2962(5) 0.093(9) Uani 0.55(3) 1 d . U P B 1
F13 F 0.7271(8) 0.2375(9) 0.4162(4) 0.086(6) Uani 0.72(2) 1 d . U P C 1
F14 F 0.7992(13) 0.3221(7) 0.4289(4) 0.095(7) Uani 0.72(2) 1 d . U P C 1
F15 F 0.8335(9) 0.2399(10) 0.3970(3) 0.099(7) Uani 0.72(2) 1 d . U P C 1
F16 F 0.7932(5) 0.2851(4) 0.27745(19) 0.087(3) Uani 1 1 d . . . . .
F17 F 0.8596(5) 0.3736(6) 0.2876(2) 0.126(4) Uani 1 1 d . . . . .
F18 F 0.7613(6) 0.3916(6) 0.2650(2) 0.137(5) Uani 1 1 d . . . . .
F19 F 0.7537(10) 0.6289(12) 0.4558(4) 0.097(7) Uani 0.630(18) 1 d D U P D 1
F20 F 0.8517(9) 0.6011(10) 0.4291(4) 0.122(7) Uani 0.630(18) 1 d D U P D 1
F21 F 0.8168(13) 0.7128(10) 0.4338(6) 0.108(8) Uani 0.630(18) 1 d D U P D 1
F22 F 0.8005(6) 0.7551(7) 0.3144(3) 0.152(5) Uani 1 1 d . . . . .
F23 F 0.7252(6) 0.6987(4) 0.28650(19) 0.096(3) Uani 1 1 d . . . . .
F24 F 0.6918(6) 0.7823(5) 0.3173(2) 0.123(4) Uani 1 1 d . . . . .
C1 C 0.1403(5) 0.4437(6) 0.4110(2) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.1712(5) 0.5002(6) 0.4283(2) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.161823 0.548935 0.422109 0.055 Uiso 1 1 calc R . . . .
C3 C 0.2161(7) 0.4854(8) 0.4547(3) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.240141 0.523840 0.465722 0.074 Uiso 1 1 calc R . . . .
C4 C 0.2259(7) 0.4152(10) 0.4650(3) 0.076(4) Uani 1 1 d . . . . .
H4 H 0.256143 0.405388 0.483279 0.092 Uiso 1 1 calc R . . . .
C5 C 0.1920(7) 0.3585(8) 0.4488(3) 0.067(4) Uani 1 1 d . . . . .
H5 H 0.198150 0.310240 0.456379 0.080 Uiso 1 1 calc R . . . .
C6 C 0.1491(6) 0.3720(7) 0.4216(3) 0.049(3) Uani 1 1 d . . . . .
C7 C 0.1103(7) 0.3114(7) 0.4040(3) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.103667 0.269458 0.418797 0.074 Uiso 1 1 calc R . . . .
H7B H 0.138807 0.295447 0.384789 0.074 Uiso 1 1 calc R . . . .
C8 C 0.0368(6) 0.3407(5) 0.3931(3) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.009529 0.358824 0.412267 0.057 Uiso 1 1 calc R . . . .
H8B H 0.008188 0.301558 0.382732 0.057 Uiso 1 1 calc R . . . .
C9 C 0.0487(5) 0.4023(5) 0.3686(2) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.070569 0.380719 0.348466 0.045 Uiso 1 1 calc R . . . .
C10 C -0.0199(5) 0.4416(5) 0.3583(2) 0.038(2) Uani 1 1 d . . . . .
C11 C -0.0815(6) 0.4403(6) 0.3777(3) 0.049(3) Uani 1 1 d . . . . .
H11 H -0.083298 0.411676 0.396937 0.059 Uiso 1 1 calc R . . . .
C12 C -0.1412(6) 0.4824(7) 0.3681(3) 0.059(3) Uani 1 1 d . . . . .
H12 H -0.183700 0.483435 0.381200 0.071 Uiso 1 1 calc R . . . .
C13 C -0.1380(5) 0.5219(6) 0.3398(3) 0.053(3) Uani 1 1 d . . . . .
H13 H -0.178642 0.549478 0.332837 0.064 Uiso 1 1 calc R . . . .
C14 C -0.0739(5) 0.5215(5) 0.3209(2) 0.043(2) Uani 1 1 d . . . . .
C15 C -0.0701(5) 0.5678(6) 0.2918(3) 0.045(3) Uani 1 1 d . . . . .
C16 C -0.1247(7) 0.5659(7) 0.2684(3) 0.071(4) Uani 1 1 d . . . . .
H16 H -0.163947 0.533086 0.270958 0.085 Uiso 1 1 calc R . . . .
C17 C -0.1229(9) 0.6115(9) 0.2410(4) 0.093(5) Uani 1 1 d . . . . .
H17 H -0.160116 0.609008 0.225029 0.112 Uiso 1 1 calc R . . . .
C18 C -0.0665(8) 0.6602(9) 0.2375(4) 0.087(5) Uani 1 1 d . . . . .
H18 H -0.064155 0.690467 0.218727 0.104 Uiso 1 1 calc R . . . .
C19 C -0.0136(8) 0.6646(8) 0.2612(4) 0.078(4) Uani 1 1 d . . . . .
H19 H 0.023526 0.699958 0.259295 0.093 Uiso 1 1 calc R . . . .
C20 C -0.0137(7) 0.6181(6) 0.2879(3) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.024342 0.620373 0.303517 0.067 Uiso 1 1 calc R . . . .
C21 C 0.1005(5) 0.6081(5) 0.3632(2) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.0434(5) 0.6182(5) 0.3853(2) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.026437 0.578381 0.397846 0.048 Uiso 1 1 calc R . . . .
C23 C 0.0113(7) 0.6854(6) 0.3890(3) 0.053(3) Uani 1 1 d . . . . .
H23 H -0.026920 0.691521 0.404284 0.064 Uiso 1 1 calc R . . . .
C24 C 0.0347(7) 0.7441(6) 0.3703(3) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.012029 0.790087 0.372388 0.065 Uiso 1 1 calc R . . . .
C25 C 0.0923(7) 0.7342(5) 0.3485(3) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.109728 0.774237 0.336217 0.063 Uiso 1 1 calc R . . . .
C26 C 0.1239(5) 0.6676(5) 0.3446(3) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.161957 0.661695 0.329200 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2305(5) 0.5184(6) 0.3598(2) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.2682(5) 0.5787(6) 0.3704(3) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.244246 0.624055 0.372080 0.051 Uiso 1 1 calc R . . . .
C29 C 0.3402(6) 0.5733(7) 0.3786(3) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.365536 0.614983 0.385938 0.064 Uiso 1 1 calc R . . . .
C30 C 0.3761(6) 0.5078(7) 0.3762(3) 0.056(3) Uani 1 1 d . . . . .
H30 H 0.426110 0.504411 0.381548 0.067 Uiso 1 1 calc R . . . .
C31 C 0.3386(6) 0.4477(7) 0.3661(3) 0.046(3) Uani 1 1 d . . . . .
H31 H 0.363232 0.402641 0.364474 0.056 Uiso 1 1 calc R . . . .
C32 C 0.2654(5) 0.4510(6) 0.3583(3) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.239633 0.408626 0.352029 0.048 Uiso 1 1 calc R . . . .
C33 C 0.1651(6) 0.5217(7) 0.2712(3) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.192408 0.564283 0.279938 0.064 Uiso 1 1 calc R . . . .
C34 C 0.1896(6) 0.4550(7) 0.2827(2) 0.049(3) Uani 1 1 d . . . . .
H34 H 0.230510 0.458941 0.298665 0.059 Uiso 1 1 calc R . . . .
C35 C 0.1905(6) 0.3856(7) 0.2629(3) 0.060(3) Uani 1 1 d . . . . .
H35A H 0.233688 0.356752 0.268959 0.072 Uiso 1 1 calc R . . . .
H35B H 0.194393 0.397733 0.239344 0.072 Uiso 1 1 calc R . . . .
C36 C 0.1218(7) 0.3399(7) 0.2686(3) 0.069(4) Uani 1 1 d . . . . .
H36A H 0.113760 0.308464 0.249315 0.083 Uiso 1 1 calc R . . . .
H36B H 0.129627 0.308162 0.287778 0.083 Uiso 1 1 calc R . . . .
C37 C 0.0551(6) 0.3848(6) 0.2743(3) 0.049(3) Uani 1 1 d . . . . .
H37 H 0.013386 0.356632 0.283302 0.059 Uiso 1 1 calc R . . . .
C38 C 0.0344(6) 0.4455(6) 0.2559(2) 0.051(3) Uani 1 1 d . . . . .
H38 H -0.019125 0.453209 0.254444 0.062 Uiso 1 1 calc R . . . .
C39 C 0.0770(8) 0.4764(8) 0.2274(3) 0.072(4) Uani 1 1 d . . . . .
H39A H 0.042830 0.498246 0.211540 0.087 Uiso 1 1 calc R . . . .
H39B H 0.102585 0.436337 0.216107 0.087 Uiso 1 1 calc R . . . .
C40 C 0.1325(8) 0.5337(8) 0.2376(3) 0.068(4) Uani 1 1 d . . . . .
H40A H 0.172150 0.534499 0.221314 0.082 Uiso 1 1 calc R . . . .
H40B H 0.108854 0.581773 0.237286 0.082 Uiso 1 1 calc R . . . .
Ir1 Ir 0.08428(2) 0.48037(2) 0.30371(2) 0.03403(9) Uani 1 1 d . . . . .
N1 N 0.1007(4) 0.4580(4) 0.38132(18) 0.0334(17) Uani 1 1 d . . . . .
N2 N -0.0158(4) 0.4802(4) 0.33014(18) 0.0361(17) Uani 1 1 d . . . . .
P1 P 0.13301(12) 0.51753(14) 0.35242(6) 0.0289(5) Uani 1 1 d . . . . .
F6A F 0.488(2) 0.2790(12) 0.4215(8) 0.062(12) Uani 0.28(3) 1 d . U P A 2
F5A F 0.483(3) 0.308(2) 0.4694(9) 0.093(14) Uani 0.28(3) 1 d . U P A 2
F4A F 0.3895(16) 0.3292(18) 0.4390(13) 0.077(13) Uani 0.28(3) 1 d . U P A 2
F11A F 0.441180 0.3765(12) 0.2462(5) 0.096(10) Uani 0.45(3) 1 d . U P B 2
F12A F 0.4914(14) 0.3139(14) 0.2818(8) 0.093(11) Uani 0.45(3) 1 d . U P B 2
F10A F 0.3825(13) 0.3482(13) 0.2882(6) 0.084(9) Uani 0.45(3) 1 d . U P B 2
F14A F 0.8451(16) 0.293(2) 0.4146(10) 0.077(12) Uani 0.28(2) 1 d . U P C 2
F13A F 0.748(2) 0.299(2) 0.4381(8) 0.084(13) Uani 0.28(2) 1 d . U P C 2
F15A F 0.767(3) 0.2179(15) 0.4030(10) 0.077(12) Uani 0.28(2) 1 d . U P C 2
F20A F 0.7892(18) 0.5981(13) 0.4513(7) 0.085(9) Uani 0.370(18) 1 d D U P D 2
F19A F 0.7460(18) 0.697(2) 0.4487(7) 0.140(11) Uani 0.370(18) 1 d D U P D 2
F21A F 0.8469(15) 0.691(2) 0.4308(12) 0.094(10) Uani 0.370(18) 1 d D U P D 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
B1 C41 1.655(14) . ?
B1 C49 1.646(13) . ?
B1 C57 1.638(14) . ?
B1 C65 1.656(13) . ?
C41 C42 1.393(13) . ?
C41 C46 1.409(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(14) . ?
C43 C44 1.368(14) . ?
C43 C47 1.501(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(14) . ?
C45 C46 1.387(13) . ?
C45 C48 1.489(15) . ?
C46 H46 0.9500 . ?
C47 F1 1.322(18) . ?
C47 F2 1.273(16) . ?
C47 F3 1.288(16) . ?
C48 F4 1.327(18) . ?
C48 F5 1.303(18) . ?
C48 F6 1.320(18) . ?
C48 F6A 1.33(3) . ?
C48 F5A 1.39(4) . ?
C48 F4A 1.31(3) . ?
C49 C50 1.397(12) . ?
C49 C54 1.394(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.408(13) . ?
C51 C52 1.380(13) . ?
C51 C55 1.502(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.399(13) . ?
C53 C54 1.389(13) . ?
C53 C56 1.500(15) . ?
C54 H54 0.9500 . ?
C55 F7 1.349(12) . ?
C55 F8 1.336(13) . ?
C55 F9 1.332(14) . ?
C56 F10 1.30(2) . ?
C56 F11 1.33(2) . ?
C56 F12 1.31(2) . ?
C56 F11A 1.30(2) . ?
C56 F12A 1.31(3) . ?
C56 F10A 1.36(2) . ?
C57 C58 1.412(13) . ?
C57 C62 1.404(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(14) . ?
C59 C60 1.394(15) . ?
C59 C63 1.493(15) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(15) . ?
C61 C62 1.397(14) . ?
C61 C64 1.515(14) . ?
C62 H62 0.9500 . ?
C63 F16 1.321(13) . ?
C63 F17 1.338(14) . ?
C63 F18 1.279(14) . ?
C64 F13 1.321(17) . ?
C64 F14 1.279(16) . ?
C64 F15 1.330(16) . ?
C64 F14A 1.31(3) . ?
C64 F13A 1.48(3) . ?
C64 F15A 1.20(3) . ?
C65 C66 1.393(13) . ?
C65 C70 1.419(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.406(14) . ?
C67 C68 1.386(14) . ?
C67 C71 1.460(17) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(14) . ?
C69 C70 1.401(14) . ?
C69 C72 1.489(15) . ?
C70 H70 0.9500 . ?
C71 F19 1.338(18) . ?
C71 F20 1.434(18) . ?
C71 F21 1.311(19) . ?
C71 F20A 1.30(2) . ?
C71 F19A 1.47(2) . ?
C71 F21A 1.32(2) . ?
C72 F22 1.296(15) . ?
C72 F23 1.306(15) . ?
C72 F24 1.322(16) . ?
C1 C2 1.383(14) . ?
C1 C6 1.402(14) . ?
C1 N1 1.441(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(15) . ?
C6 C7 1.512(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(13) . ?
C9 H9 1.0000 . ?
C9 C10 1.518(12) . ?
C9 N1 1.499(11) . ?
C10 C11 1.385(14) . ?
C10 N2 1.356(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(14) . ?
C14 C15 1.467(13) . ?
C14 N2 1.370(12) . ?
C15 C16 1.393(14) . ?
C15 C20 1.403(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(13) . ?
C21 C26 1.404(13) . ?
C21 P1 1.830(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(14) . ?
C27 C32 1.402(14) . ?
C27 P1 1.824(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(14) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.394(16) . ?
C33 C40 1.513(16) . ?
C33 Ir1 2.139(10) . ?
C34 H34 1.0000 . ?
C34 C35 1.516(16) . ?
C34 Ir1 2.177(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.542(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.501(15) . ?
C37 H37 1.0000 . ?
C37 C38 1.403(14) . ?
C37 Ir1 2.203(11) . ?
C38 H38 1.0000 . ?
C38 C39 1.517(16) . ?
C38 Ir1 2.254(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Ir1 N2 2.140(8) . ?
Ir1 P1 2.290(2) . ?
N1 P1 1.721(8) . ?

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
C41 B1 C65 109.9(8) . . ?
C49 B1 C41 104.8(7) . . ?
C49 B1 C65 113.1(8) . . ?
C57 B1 C41 112.7(8) . . ?
C57 B1 C49 112.0(8) . . ?
C57 B1 C65 104.4(7) . . ?
C42 C41 B1 123.2(8) . . ?
C42 C41 C46 115.5(8) . . ?
C46 C41 B1 120.8(8) . . ?
C41 C42 H42 118.7 . . ?
C41 C42 C43 122.7(9) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C47 118.6(10) . . ?
C44 C43 C42 120.4(9) . . ?
C44 C43 C47 120.9(10) . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.8(9) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C48 119.8(10) . . ?
C46 C45 C44 120.5(9) . . ?
C46 C45 C48 119.7(10) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 C41 122.1(9) . . ?
C45 C46 H46 118.9 . . ?
F1 C47 C43 112.3(13) . . ?
F2 C47 C43 114.2(12) . . ?
F2 C47 F1 103.7(14) . . ?
F2 C47 F3 108.9(14) . . ?
F3 C47 C43 114.2(11) . . ?
F3 C47 F1 102.2(13) . . ?
F4 C48 C45 113.8(12) . . ?
F5 C48 C45 112.8(11) . . ?
F5 C48 F4 104.7(16) . . ?
F5 C48 F6 105.1(16) . . ?
F6 C48 C45 113.1(12) . . ?
F6 C48 F4 106.5(14) . . ?
F6A C48 C45 115.1(14) . . ?
F6A C48 F5A 97(2) . . ?
F5A C48 C45 112(2) . . ?
F4A C48 C45 114.7(19) . . ?
F4A C48 F6A 110(3) . . ?
F4A C48 F5A 107(3) . . ?
C50 C49 B1 121.1(8) . . ?
C54 C49 B1 122.1(8) . . ?
C54 C49 C50 116.1(8) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 122.0(9) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C55 119.8(9) . . ?
C52 C51 C50 120.5(9) . . ?
C52 C51 C55 119.8(9) . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.5(9) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C56 119.0(9) . . ?
C54 C53 C52 120.2(9) . . ?
C54 C53 C56 120.9(9) . . ?
C49 C54 H54 118.6 . . ?
C53 C54 C49 122.8(9) . . ?
C53 C54 H54 118.6 . . ?
F7 C55 C51 112.5(9) . . ?
F8 C55 C51 112.8(9) . . ?
F8 C55 F7 105.9(10) . . ?
F9 C55 C51 112.0(10) . . ?
F9 C55 F7 105.3(9) . . ?
F9 C55 F8 107.7(10) . . ?
F10 C56 C53 114.5(13) . . ?
F10 C56 F11 104.8(18) . . ?
F10 C56 F12 109.0(19) . . ?
F11 C56 C53 110.9(13) . . ?
F12 C56 C53 112.7(13) . . ?
F12 C56 F11 104.1(17) . . ?
F11A C56 C53 115.3(14) . . ?
F11A C56 F12A 105.7(19) . . ?
F11A C56 F10A 103.7(16) . . ?
F12A C56 C53 114.9(14) . . ?
F12A C56 F10A 105(2) . . ?
F10A C56 C53 110.9(13) . . ?
C58 C57 B1 120.4(8) . . ?
C62 C57 B1 124.2(9) . . ?
C62 C57 C58 115.4(9) . . ?
C57 C58 H58 118.7 . . ?
C59 C58 C57 122.5(9) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 C63 121.0(10) . . ?
C60 C59 C58 120.4(10) . . ?
C60 C59 C63 118.5(10) . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.7(10) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 C62 120.2(10) . . ?
C60 C61 C64 119.9(10) . . ?
C62 C61 C64 119.9(10) . . ?
C57 C62 H62 118.6 . . ?
C61 C62 C57 122.9(10) . . ?
C61 C62 H62 118.6 . . ?
F16 C63 C59 113.2(10) . . ?
F16 C63 F17 103.2(10) . . ?
F17 C63 C59 112.1(10) . . ?
F18 C63 C59 114.6(10) . . ?
F18 C63 F16 108.8(11) . . ?
F18 C63 F17 104.0(11) . . ?
F13 C64 C61 111.7(10) . . ?
F13 C64 F15 105.9(13) . . ?
F14 C64 C61 110.6(10) . . ?
F14 C64 F13 108.9(15) . . ?
F14 C64 F15 107.2(14) . . ?
F15 C64 C61 112.2(11) . . ?
F14A C64 C61 116.2(16) . . ?
F14A C64 F13A 94(2) . . ?
F13A C64 C61 116.4(14) . . ?
F15A C64 C61 115.7(18) . . ?
F15A C64 F14A 109(2) . . ?
F15A C64 F13A 103(3) . . ?
C66 C65 B1 119.6(9) . . ?
C66 C65 C70 115.2(9) . . ?
C70 C65 B1 125.1(9) . . ?
C65 C66 H66 119.0 . . ?
C65 C66 C67 122.1(10) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 C71 117.7(11) . . ?
C68 C67 C66 121.1(10) . . ?
C68 C67 C71 121.0(11) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 118.7(9) . . ?
C69 C68 H68 120.6 . . ?
C68 C69 C70 120.0(10) . . ?
C68 C69 C72 119.3(10) . . ?
C70 C69 C72 120.7(11) . . ?
C65 C70 H70 118.5 . . ?
C69 C70 C65 123.0(10) . . ?
C69 C70 H70 118.5 . . ?
C67 C71 F19A 105.6(16) . . ?
F19 C71 C67 115.9(14) . . ?
F19 C71 F20 103.3(17) . . ?
F20 C71 C67 109.9(13) . . ?
F21 C71 C67 114.7(16) . . ?
F21 C71 F19 107.5(19) . . ?
F21 C71 F20 104.3(18) . . ?
F20A C71 C67 122.1(17) . . ?
F20A C71 F19A 92(2) . . ?
F20A C71 F21A 113(3) . . ?
F21A C71 C67 121(2) . . ?
F21A C71 F19A 92(3) . . ?
F22 C72 C69 113.6(11) . . ?
F22 C72 F23 105.9(13) . . ?
F22 C72 F24 104.7(12) . . ?
F23 C72 C69 114.5(11) . . ?
F23 C72 F24 104.9(12) . . ?
F24 C72 C69 112.4(11) . . ?
C2 C1 C6 120.4(10) . . ?
C2 C1 N1 120.2(9) . . ?
C6 C1 N1 119.4(9) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(11) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(13) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(12) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(13) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 119.8(9) . . ?
C5 C6 C1 119.0(12) . . ?
C5 C6 C7 121.3(11) . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
C6 C7 C8 107.3(9) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C7 C8 C9 109.1(8) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9 107.4 . . ?
C10 C9 C8 114.6(8) . . ?
C10 C9 H9 107.4 . . ?
N1 C9 C8 112.0(8) . . ?
N1 C9 H9 107.4 . . ?
N1 C9 C10 107.6(7) . . ?
C11 C10 C9 121.2(9) . . ?
N2 C10 C9 116.0(8) . . ?
N2 C10 C11 122.7(9) . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.5(11) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(10) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(9) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 118.7(9) . . ?
N2 C14 C13 120.7(9) . . ?
N2 C14 C15 120.6(8) . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 C20 118.4(11) . . ?
C20 C15 C14 121.0(9) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(13) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(13) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(13) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(14) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(11) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C26 118.4(9) . . ?
C22 C21 P1 121.6(7) . . ?
C26 C21 P1 118.9(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(10) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(10) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(10) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(11) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(10) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 119.7(8) . . ?
C28 C27 P1 123.7(8) . . ?
C32 C27 P1 116.0(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(10) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(11) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(10) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.7(10) . . ?
C32 C31 H31 119.2 . . ?
C27 C32 H32 120.8 . . ?
C31 C32 C27 118.4(10) . . ?
C31 C32 H32 120.8 . . ?
C34 C33 H33 114.2 . . ?
C34 C33 C40 124.4(11) . . ?
C34 C33 Ir1 72.6(7) . . ?
C40 C33 H33 114.2 . . ?
C40 C33 Ir1 109.8(8) . . ?
Ir1 C33 H33 114.2 . . ?
C33 C34 H34 113.7 . . ?
C33 C34 C35 124.7(10) . . ?
C33 C34 Ir1 69.7(6) . . ?
C35 C34 H34 113.7 . . ?
C35 C34 Ir1 113.7(8) . . ?
Ir1 C34 H34 113.7 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 111.8(9) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.4(10) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37 113.7 . . ?
C36 C37 Ir1 109.0(8) . . ?
C38 C37 C36 125.6(12) . . ?
C38 C37 H37 113.7 . . ?
C38 C37 Ir1 73.7(6) . . ?
Ir1 C37 H37 113.7 . . ?
C37 C38 H38 114.5 . . ?
C37 C38 C39 124.7(11) . . ?
C37 C38 Ir1 69.7(6) . . ?
C39 C38 H38 114.5 . . ?
C39 C38 Ir1 110.3(7) . . ?
Ir1 C38 H38 114.5 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C38 C39 C40 113.3(9) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C33 C40 C39 114.4(10) . . ?
C33 C40 H40A 108.7 . . ?
C33 C40 H40B 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C33 Ir1 C34 37.7(4) . . ?
C33 Ir1 C37 96.7(4) . . ?
C33 Ir1 C38 81.2(4) . . ?
C33 Ir1 N2 156.4(4) . . ?
C33 Ir1 P1 99.2(3) . . ?
C34 Ir1 C37 80.2(4) . . ?
C34 Ir1 C38 87.8(4) . . ?
C34 Ir1 P1 93.2(3) . . ?
C37 Ir1 C38 36.7(4) . . ?
C37 Ir1 P1 144.2(3) . . ?
C38 Ir1 P1 178.8(3) . . ?
N2 Ir1 C34 165.9(4) . . ?
N2 Ir1 C37 93.7(4) . . ?
N2 Ir1 C38 94.9(4) . . ?
N2 Ir1 P1 84.3(2) . . ?
C1 N1 C9 119.5(8) . . ?
C1 N1 P1 121.2(6) . . ?
C9 N1 P1 115.0(6) . . ?
C10 N2 C14 118.8(8) . . ?
C10 N2 Ir1 118.6(6) . . ?
C14 N2 Ir1 122.5(6) . . ?
C21 P1 Ir1 110.7(3) . . ?
C27 P1 C21 106.0(5) . . ?
C27 P1 Ir1 122.2(3) . . ?
N1 P1 C21 107.8(4) . . ?
N1 P1 C27 103.6(4) . . ?
N1 P1 Ir1 105.6(3) . . ?

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
B1 C41 C42 C43 171.5(8) . . . . ?
B1 C41 C46 C45 -173.0(8) . . . . ?
B1 C49 C50 C51 -170.4(9) . . . . ?
B1 C49 C54 C53 171.2(9) . . . . ?
B1 C57 C58 C59 176.6(9) . . . . ?
B1 C57 C62 C61 -176.5(9) . . . . ?
B1 C65 C66 C67 177.2(9) . . . . ?
B1 C65 C70 C69 -176.5(9) . . . . ?
C41 B1 C49 C50 79.8(10) . . . . ?
C41 B1 C49 C54 -90.4(10) . . . . ?
C41 B1 C57 C58 161.9(8) . . . . ?
C41 B1 C57 C62 -21.8(12) . . . . ?
C41 B1 C65 C66 44.1(11) . . . . ?
C41 B1 C65 C70 -140.6(9) . . . . ?
C41 C42 C43 C44 0.6(15) . . . . ?
C41 C42 C43 C47 -178.3(11) . . . . ?
C42 C41 C46 C45 -1.3(13) . . . . ?
C42 C43 C44 C45 0.0(16) . . . . ?
C42 C43 C47 F1 -60.7(16) . . . . ?
C42 C43 C47 F2 -178.5(14) . . . . ?
C42 C43 C47 F3 55.1(18) . . . . ?
C43 C44 C45 C46 -1.2(16) . . . . ?
C43 C44 C45 C48 -179.8(11) . . . . ?
C44 C43 C47 F1 120.4(14) . . . . ?
C44 C43 C47 F2 3(2) . . . . ?
C44 C43 C47 F3 -123.7(14) . . . . ?
C44 C45 C46 C41 1.9(15) . . . . ?
C44 C45 C48 F4 5(2) . . . . ?
C44 C45 C48 F5 -114(2) . . . . ?
C44 C45 C48 F6 126.8(16) . . . . ?
C44 C45 C48 F6A -175(3) . . . . ?
C44 C45 C48 F5A -66(3) . . . . ?
C44 C45 C48 F4A 57(3) . . . . ?
C46 C41 C42 C43 0.1(13) . . . . ?
C46 C45 C48 F4 -173.7(16) . . . . ?
C46 C45 C48 F5 67(2) . . . . ?
C46 C45 C48 F6 -51.9(18) . . . . ?
C46 C45 C48 F6A 7(3) . . . . ?
C46 C45 C48 F5A 116(3) . . . . ?
C46 C45 C48 F4A -122(3) . . . . ?
C47 C43 C44 C45 178.8(11) . . . . ?
C48 C45 C46 C41 -179.5(10) . . . . ?
C49 B1 C41 C42 -93.4(10) . . . . ?
C49 B1 C41 C46 77.7(10) . . . . ?
C49 B1 C57 C58 44.0(11) . . . . ?
C49 B1 C57 C62 -139.6(9) . . . . ?
C49 B1 C65 C66 160.9(8) . . . . ?
C49 B1 C65 C70 -23.8(13) . . . . ?
C49 C50 C51 C52 -1.1(15) . . . . ?
C49 C50 C51 C55 179.7(10) . . . . ?
C50 C49 C54 C53 0.6(14) . . . . ?
C50 C51 C52 C53 1.1(15) . . . . ?
C50 C51 C55 F7 -30.9(15) . . . . ?
C50 C51 C55 F8 -150.7(10) . . . . ?
C50 C51 C55 F9 87.5(12) . . . . ?
C51 C52 C53 C54 -0.2(15) . . . . ?
C51 C52 C53 C56 179.8(10) . . . . ?
C52 C51 C55 F7 149.9(10) . . . . ?
C52 C51 C55 F8 30.1(16) . . . . ?
C52 C51 C55 F9 -91.7(12) . . . . ?
C52 C53 C54 C49 -0.6(15) . . . . ?
C52 C53 C56 F10 -17(2) . . . . ?
C52 C53 C56 F11 101.6(17) . . . . ?
C52 C53 C56 F12 -142.1(18) . . . . ?
C52 C53 C56 F11A 49.3(15) . . . . ?
C52 C53 C56 F12A 173(2) . . . . ?
C52 C53 C56 F10A -68(2) . . . . ?
C54 C49 C50 C51 0.3(14) . . . . ?
C54 C53 C56 F10 163.3(18) . . . . ?
C54 C53 C56 F11 -78.3(18) . . . . ?
C54 C53 C56 F12 38(2) . . . . ?
C54 C53 C56 F11A -130.6(11) . . . . ?
C54 C53 C56 F12A -7(3) . . . . ?
C54 C53 C56 F10A 112.0(18) . . . . ?
C55 C51 C52 C53 -179.7(10) . . . . ?
C56 C53 C54 C49 179.3(10) . . . . ?
C57 B1 C41 C42 144.6(8) . . . . ?
C57 B1 C41 C46 -44.4(11) . . . . ?
C57 B1 C49 C50 -157.7(9) . . . . ?
C57 B1 C49 C54 32.1(12) . . . . ?
C57 B1 C65 C66 -77.0(10) . . . . ?
C57 B1 C65 C70 98.2(10) . . . . ?
C57 C58 C59 C60 0.3(15) . . . . ?
C57 C58 C59 C63 -176.1(10) . . . . ?
C58 C57 C62 C61 0.0(14) . . . . ?
C58 C59 C60 C61 -0.4(15) . . . . ?
C58 C59 C63 F16 -134.0(11) . . . . ?
C58 C59 C63 F17 109.8(12) . . . . ?
C58 C59 C63 F18 -8.4(17) . . . . ?
C59 C60 C61 C62 0.3(15) . . . . ?
C59 C60 C61 C64 -178.2(10) . . . . ?
C60 C59 C63 F16 49.5(14) . . . . ?
C60 C59 C63 F17 -66.7(14) . . . . ?
C60 C59 C63 F18 175.1(12) . . . . ?
C60 C61 C62 C57 -0.1(15) . . . . ?
C60 C61 C64 F13 -112.5(15) . . . . ?
C60 C61 C64 F14 126.0(16) . . . . ?
C60 C61 C64 F15 6.3(18) . . . . ?
C60 C61 C64 F14A 68(3) . . . . ?
C60 C61 C64 F13A 176(3) . . . . ?
C60 C61 C64 F15A -63(3) . . . . ?
C62 C57 C58 C59 -0.1(14) . . . . ?
C62 C61 C64 F13 68.9(16) . . . . ?
C62 C61 C64 F14 -52.6(19) . . . . ?
C62 C61 C64 F15 -172.3(14) . . . . ?
C62 C61 C64 F14A -111(3) . . . . ?
C62 C61 C64 F13A -2(3) . . . . ?
C62 C61 C64 F15A 119(3) . . . . ?
C63 C59 C60 C61 176.2(10) . . . . ?
C64 C61 C62 C57 178.4(9) . . . . ?
C65 B1 C41 C42 28.5(11) . . . . ?
C65 B1 C41 C46 -160.4(8) . . . . ?
C65 B1 C49 C50 -40.0(12) . . . . ?
C65 B1 C49 C54 149.9(9) . . . . ?
C65 B1 C57 C58 -78.8(10) . . . . ?
C65 B1 C57 C62 97.6(10) . . . . ?
C65 C66 C67 C68 -1.9(17) . . . . ?
C65 C66 C67 C71 -177.6(12) . . . . ?
C66 C65 C70 C69 -1.0(14) . . . . ?
C66 C67 C68 C69 1.7(17) . . . . ?
C66 C67 C71 F19 -37(2) . . . . ?
C66 C67 C71 F20 80.0(16) . . . . ?
C66 C67 C71 F21 -162.9(18) . . . . ?
C66 C67 C71 F20A 8(3) . . . . ?
C66 C67 C71 F19A -95(2) . . . . ?
C66 C67 C71 F21A 163(3) . . . . ?
C67 C68 C69 C70 -1.2(16) . . . . ?
C67 C68 C69 C72 177.3(11) . . . . ?
C68 C67 C71 F19 147.6(17) . . . . ?
C68 C67 C71 F20 -95.7(16) . . . . ?
C68 C67 C71 F21 21(3) . . . . ?
C68 C67 C71 F20A -168(2) . . . . ?
C68 C67 C71 F19A 89(2) . . . . ?
C68 C67 C71 F21A -13(3) . . . . ?
C68 C69 C70 C65 0.9(16) . . . . ?
C68 C69 C72 F22 32.7(18) . . . . ?
C68 C69 C72 F23 154.5(12) . . . . ?
C68 C69 C72 F24 -85.9(14) . . . . ?
C70 C65 C66 C67 1.4(14) . . . . ?
C70 C69 C72 F22 -148.8(13) . . . . ?
C70 C69 C72 F23 -27.0(17) . . . . ?
C70 C69 C72 F24 92.6(15) . . . . ?
C71 C67 C68 C69 177.3(12) . . . . ?
C72 C69 C70 C65 -177.6(10) . . . . ?
C1 C2 C3 C4 -4.3(17) . . . . ?
C1 C6 C7 C8 -35.4(14) . . . . ?
C1 N1 P1 C21 -88.0(7) . . . . ?
C1 N1 P1 C27 24.0(8) . . . . ?
C1 N1 P1 Ir1 153.6(6) . . . . ?
C2 C1 C6 C5 -2.9(16) . . . . ?
C2 C1 C6 C7 175.4(10) . . . . ?
C2 C1 N1 C9 -160.9(9) . . . . ?
C2 C1 N1 P1 43.6(11) . . . . ?
C2 C3 C4 C5 0.9(19) . . . . ?
C3 C4 C5 C6 1.5(19) . . . . ?
C4 C5 C6 C1 -0.5(17) . . . . ?
C4 C5 C6 C7 -178.7(11) . . . . ?
C5 C6 C7 C8 142.9(11) . . . . ?
C6 C1 C2 C3 5.3(15) . . . . ?
C6 C1 N1 C9 21.2(13) . . . . ?
C6 C1 N1 P1 -134.4(8) . . . . ?
C6 C7 C8 C9 63.4(12) . . . . ?
C7 C8 C9 C10 -174.1(9) . . . . ?
C7 C8 C9 N1 -51.1(12) . . . . ?
C8 C9 C10 C11 22.3(13) . . . . ?
C8 C9 C10 N2 -160.6(9) . . . . ?
C8 C9 N1 C1 8.9(11) . . . . ?
C8 C9 N1 P1 165.9(6) . . . . ?
C9 C10 C11 C12 175.0(9) . . . . ?
C9 C10 N2 C14 -174.8(8) . . . . ?
C9 C10 N2 Ir1 0.6(10) . . . . ?
C9 N1 P1 C21 115.4(7) . . . . ?
C9 N1 P1 C27 -132.5(7) . . . . ?
C9 N1 P1 Ir1 -3.0(6) . . . . ?
C10 C9 N1 C1 135.7(8) . . . . ?
C10 C9 N1 P1 -67.3(9) . . . . ?
C10 C11 C12 C13 1.6(17) . . . . ?
C11 C10 N2 C14 2.3(14) . . . . ?
C11 C10 N2 Ir1 177.7(7) . . . . ?
C11 C12 C13 C14 -1.7(18) . . . . ?
C12 C13 C14 C15 -176.2(10) . . . . ?
C12 C13 C14 N2 2.1(17) . . . . ?
C13 C14 C15 C16 -51.0(15) . . . . ?
C13 C14 C15 C20 125.2(11) . . . . ?
C13 C14 N2 C10 -2.3(14) . . . . ?
C13 C14 N2 Ir1 -177.6(7) . . . . ?
C14 C15 C16 C17 177.9(13) . . . . ?
C14 C15 C20 C19 -175.9(11) . . . . ?
C15 C14 N2 C10 175.9(8) . . . . ?
C15 C14 N2 Ir1 0.7(12) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C15 C20 C19 0.3(18) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C17 C18 C19 C20 4(3) . . . . ?
C18 C19 C20 C15 -3(2) . . . . ?
C20 C15 C16 C17 2(2) . . . . ?
C21 C22 C23 C24 1.0(17) . . . . ?
C22 C21 C26 C25 1.2(15) . . . . ?
C22 C21 P1 C27 -126.8(8) . . . . ?
C22 C21 P1 Ir1 98.6(8) . . . . ?
C22 C21 P1 N1 -16.5(9) . . . . ?
C22 C23 C24 C25 -1.6(18) . . . . ?
C23 C24 C25 C26 2.0(18) . . . . ?
C24 C25 C26 C21 -1.9(17) . . . . ?
C26 C21 C22 C23 -0.8(15) . . . . ?
C26 C21 P1 C27 65.1(9) . . . . ?
C26 C21 P1 Ir1 -69.5(8) . . . . ?
C26 C21 P1 N1 175.5(7) . . . . ?
C27 C28 C29 C30 0.2(18) . . . . ?
C28 C27 C32 C31 -3.0(15) . . . . ?
C28 C27 P1 C21 -1.8(10) . . . . ?
C28 C27 P1 Ir1 126.2(8) . . . . ?
C28 C27 P1 N1 -115.1(9) . . . . ?
C28 C29 C30 C31 -1.1(19) . . . . ?
C29 C30 C31 C32 -0.1(18) . . . . ?
C30 C31 C32 C27 2.2(17) . . . . ?
C32 C27 C28 C29 1.9(16) . . . . ?
C32 C27 P1 C21 170.0(8) . . . . ?
C32 C27 P1 Ir1 -62.0(9) . . . . ?
C32 C27 P1 N1 56.7(9) . . . . ?
C33 C34 C35 C36 -94.1(14) . . . . ?
C34 C33 C40 C39 44.8(17) . . . . ?
C34 C35 C36 C37 34.1(15) . . . . ?
C35 C36 C37 C38 45.4(16) . . . . ?
C35 C36 C37 Ir1 -37.8(13) . . . . ?
C36 C37 C38 C39 -0.8(17) . . . . ?
C36 C37 C38 Ir1 -102.0(11) . . . . ?
C37 C38 C39 C40 -89.8(14) . . . . ?
C38 C39 C40 C33 32.1(17) . . . . ?
C40 C33 C34 C35 3.0(18) . . . . ?
C40 C33 C34 Ir1 -102.4(11) . . . . ?
Ir1 C33 C34 C35 105.4(11) . . . . ?
Ir1 C33 C40 C39 -37.2(14) . . . . ?
Ir1 C34 C35 C36 -13.2(12) . . . . ?
Ir1 C37 C38 C39 101.2(10) . . . . ?
Ir1 C38 C39 C40 -11.0(14) . . . . ?
N1 C1 C2 C3 -172.7(9) . . . . ?
N1 C1 C6 C5 175.0(9) . . . . ?
N1 C1 C6 C7 -6.7(15) . . . . ?
N1 C9 C10 C11 -103.0(10) . . . . ?
N1 C9 C10 N2 74.1(10) . . . . ?
N2 C10 C11 C12 -1.9(16) . . . . ?
N2 C14 C15 C16 130.8(11) . . . . ?
N2 C14 C15 C20 -53.1(14) . . . . ?
P1 C21 C22 C23 -168.9(8) . . . . ?
P1 C21 C26 C25 169.6(8) . . . . ?
P1 C27 C28 C29 173.4(9) . . . . ?
P1 C27 C32 C31 -175.2(8) . . . . ?

_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_mx7689b
_database_code_depnum_ccdc_archive 'CCDC 1904943'
loop_
_audit_author_name
_audit_author_address
'Youran Liu'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-12-06
_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         'C36 H39 Ir N2 P, C32 H12 B F24'
_chemical_formula_sum            'C68 H51 B F24 Ir N2 P'
_chemical_formula_weight         1586.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBPFIr
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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                   12.88950(10)
_cell_length_b                   18.6285(2)
_cell_length_c                   13.36600(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.0670(10)
_cell_angle_gamma                90
_cell_volume                     3204.74(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58401
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.6920
_cell_measurement_theta_min      3.5620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            82317
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.813
_diffrn_reflns_theta_min         3.349
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  74.00   0.50    7.00    --  -15.00  45.00 160.58  356
  2  ω   -104.00  74.00   0.50    7.00    --  -15.00  45.00  30.00  356
  3  ω   -104.00  74.00   0.50    7.00    --  -15.00  45.00  60.00  356
  4  ω   -104.00 -57.00   0.50    7.00    --  -15.00  45.00  -1.68   94
  5  ω    -18.00  53.00   0.50    7.00    --  -15.00  45.00  -1.68  142
  6  ω   -104.00 -70.00   0.50    7.00    --  -15.00  45.00  83.06   68
  7  ω     17.00  74.00   0.50    7.00    --  -15.00  45.00  83.06  114
  8  ω     23.00  49.00   0.50    7.00    --  -15.00  45.00 173.59   52
  9  ω   -104.00 -58.00   0.50    7.00    --  -15.00  45.00  10.93   92
 10  ω   -104.00  74.00   0.50    7.00    --  -15.00  45.00 102.36  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0547268000
_diffrn_orient_matrix_UB_12      0.0045038000
_diffrn_orient_matrix_UB_13      -0.0010815000
_diffrn_orient_matrix_UB_21      0.0022631000
_diffrn_orient_matrix_UB_22      0.0030639000
_diffrn_orient_matrix_UB_23      0.0529787000
_diffrn_orient_matrix_UB_31      0.0061999000
_diffrn_orient_matrix_UB_32      0.0376656000
_diffrn_orient_matrix_UB_33      -0.0041476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                17226
_reflns_number_total             18000
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 7673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0143(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         18000
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0676
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C29(H29), C30(H30), C33(H33), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B),
 C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C38(H38), C40(H40), C42(H42), C46(H46), C48(H48), C50(H50), C54(H54),
 C56(H56), C58(H58), C62(H62), C64(H64), C66(H66)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ir1 Ir -0.08710(2) 0.32693(2) 0.52594(2) 0.02218(4) Uani 1 1 d . . . . .
P1 P -0.16029(6) 0.43723(4) 0.53168(6) 0.01900(15) Uani 1 1 d . . . . .
N1 N -0.0620(2) 0.49806(15) 0.5552(2) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.0047(2) 0.37759(17) 0.4201(2) 0.0247(6) Uani 1 1 d . . . . .
C1 C 0.0464(3) 0.4716(2) 0.5482(3) 0.0245(7) Uani 1 1 d . . . . .
H1 H 0.089321 0.515013 0.548098 0.029 Uiso 1 1 calc R . . . .
C2 C 0.0824(3) 0.4315(2) 0.6434(3) 0.0295(7) Uani 1 1 d . . . . .
H2A H 0.035364 0.392168 0.655591 0.035 Uiso 1 1 calc R . . . .
H2B H 0.151396 0.411924 0.636538 0.035 Uiso 1 1 calc R . . . .
C3 C 0.0835(3) 0.4845(3) 0.7297(3) 0.0374(9) Uani 1 1 d . . . . .
H3A H 0.075547 0.458108 0.791329 0.045 Uiso 1 1 calc R . . . .
H3B H 0.150907 0.507824 0.734877 0.045 Uiso 1 1 calc R . . . .
C4 C 0.0003(3) 0.5417(2) 0.7206(3) 0.0315(8) Uani 1 1 d . . . . .
C5 C -0.0061(4) 0.5908(3) 0.7990(4) 0.0451(12) Uani 1 1 d . . . . .
H5 H 0.040855 0.587550 0.854131 0.054 Uiso 1 1 calc R . . . .
C6 C -0.0804(4) 0.6437(3) 0.7963(4) 0.0498(12) Uani 1 1 d . . . . .
H6 H -0.086668 0.674079 0.850914 0.060 Uiso 1 1 calc R . . . .
C7 C -0.1456(4) 0.6514(2) 0.7120(4) 0.0444(11) Uani 1 1 d . . . . .
H7 H -0.194722 0.688047 0.709742 0.053 Uiso 1 1 calc R . . . .
C8 C -0.1398(3) 0.6057(2) 0.6299(3) 0.0330(8) Uani 1 1 d . . . . .
C9 C -0.0683(3) 0.54889(18) 0.6365(3) 0.0255(7) Uani 1 1 d . . . . .
C10 C -0.2082(3) 0.6203(2) 0.5372(4) 0.0394(9) Uani 1 1 d . . . . .
H10A H -0.255546 0.581039 0.525720 0.059 Uiso 1 1 calc GR . . . .
H10B H -0.165839 0.625414 0.480658 0.059 Uiso 1 1 calc GR . . . .
H10C H -0.246659 0.663743 0.546099 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.0650(3) 0.4345(2) 0.4502(3) 0.0261(7) Uani 1 1 d . . . . .
C12 C 0.1405(3) 0.4613(3) 0.3906(4) 0.0366(9) Uani 1 1 d . . . . .
H12 H 0.182458 0.499214 0.413143 0.044 Uiso 1 1 calc R . . . .
C13 C 0.1531(3) 0.4316(3) 0.2976(3) 0.0452(11) Uani 1 1 d . . . . .
H13 H 0.206618 0.446734 0.258639 0.054 Uiso 1 1 calc R . . . .
C14 C 0.0856(3) 0.3795(3) 0.2641(3) 0.0414(10) Uani 1 1 d . . . . .
H14 H 0.090726 0.360870 0.200013 0.050 Uiso 1 1 calc R . . . .
C15 C 0.0090(3) 0.3539(2) 0.3244(3) 0.0322(8) Uani 1 1 d . . . . .
C16 C -0.0747(4) 0.3053(3) 0.2811(3) 0.0413(10) Uani 1 1 d . . . . .
H16A H -0.044345 0.260883 0.260917 0.062 Uiso 1 1 calc GR . . . .
H16B H -0.109105 0.327951 0.223960 0.062 Uiso 1 1 calc GR . . . .
H16C H -0.124189 0.295938 0.330675 0.062 Uiso 1 1 calc GR . . . .
C17 C -0.2590(3) 0.45490(19) 0.6194(3) 0.0236(6) Uani 1 1 d . . . . .
C18 C -0.2320(3) 0.44749(19) 0.7216(3) 0.0268(7) Uani 1 1 d . . . . .
H18 H -0.164278 0.435397 0.742517 0.032 Uiso 1 1 calc R . . . .
C19 C -0.3057(4) 0.4581(2) 0.7920(3) 0.0369(9) Uani 1 1 d . . . . .
H19 H -0.287427 0.454039 0.859998 0.044 Uiso 1 1 calc R . . . .
C20 C -0.4076(4) 0.4749(3) 0.7599(4) 0.0475(11) Uani 1 1 d . . . . .
H20 H -0.457573 0.481317 0.806724 0.057 Uiso 1 1 calc R . . . .
C21 C -0.4345(3) 0.4819(3) 0.6597(4) 0.0440(10) Uani 1 1 d . . . . .
H21 H -0.502612 0.492907 0.638961 0.053 Uiso 1 1 calc R . . . .
C22 C -0.3601(3) 0.4726(2) 0.5891(3) 0.0318(8) Uani 1 1 d . . . . .
H22 H -0.378481 0.478297 0.521322 0.038 Uiso 1 1 calc R . . . .
C23 C -0.2142(3) 0.4552(2) 0.4056(3) 0.0247(7) Uani 1 1 d . . . . .
C24 C -0.1691(3) 0.5038(2) 0.3434(3) 0.0325(8) Uani 1 1 d . . . . .
H24 H -0.117408 0.534636 0.368952 0.039 Uiso 1 1 calc R . . . .
C25 C -0.2012(4) 0.5068(3) 0.2417(3) 0.0450(12) Uani 1 1 d . . . . .
H25 H -0.170603 0.539590 0.199893 0.054 Uiso 1 1 calc R . . . .
C26 C -0.2770(3) 0.4619(4) 0.2033(3) 0.0500(13) Uani 1 1 d . . . . .
H26 H -0.297868 0.464145 0.135720 0.060 Uiso 1 1 calc R . . . .
C27 C -0.3225(3) 0.4133(3) 0.2652(3) 0.0418(10) Uani 1 1 d . . . . .
H27 H -0.374654 0.383071 0.239066 0.050 Uiso 1 1 calc R . . . .
C28 C -0.2916(3) 0.4090(2) 0.3646(3) 0.0325(8) Uani 1 1 d . . . . .
H28 H -0.322026 0.375301 0.405310 0.039 Uiso 1 1 calc R . . . .
C29 C -0.2198(3) 0.2684(2) 0.5634(3) 0.0327(8) Uani 1 1 d . . . . .
H29 H -0.284209 0.296427 0.559509 0.039 Uiso 1 1 calc R . . . .
C30 C -0.1582(3) 0.2791(2) 0.6522(3) 0.0286(7) Uani 1 1 d . . . . .
H30 H -0.186771 0.313754 0.698513 0.034 Uiso 1 1 calc R . . . .
C31 C -0.0947(4) 0.2192(2) 0.7030(3) 0.0362(8) Uani 1 1 d . . . . .
H31A H -0.098056 0.223443 0.775061 0.043 Uiso 1 1 calc R . . . .
H31B H -0.124112 0.173160 0.682887 0.043 Uiso 1 1 calc R . . . .
C32 C 0.0182(4) 0.2224(2) 0.6753(3) 0.0431(10) Uani 1 1 d . . . . .
H32A H 0.055194 0.256932 0.718256 0.052 Uiso 1 1 calc R . . . .
H32B H 0.050108 0.175806 0.686984 0.052 Uiso 1 1 calc R . . . .
C33 C 0.0284(4) 0.2434(2) 0.5675(3) 0.0376(9) Uani 1 1 d . . . . .
H33 H 0.099385 0.256296 0.551720 0.045 Uiso 1 1 calc R . . . .
C34 C -0.0309(4) 0.2182(2) 0.4864(3) 0.0428(10) Uani 1 1 d . . . . .
H34 H 0.005981 0.216848 0.424125 0.051 Uiso 1 1 calc R . . . .
C35 C -0.1176(5) 0.1645(2) 0.4899(4) 0.0517(13) Uani 1 1 d . . . . .
H35A H -0.102552 0.131726 0.545169 0.062 Uiso 1 1 calc R . . . .
H35B H -0.120367 0.136596 0.428499 0.062 Uiso 1 1 calc R . . . .
C36 C -0.2255(5) 0.1992(3) 0.5025(4) 0.0531(13) Uani 1 1 d . . . . .
H36A H -0.257639 0.209343 0.436791 0.064 Uiso 1 1 calc R . . . .
H36B H -0.269375 0.165156 0.535307 0.064 Uiso 1 1 calc R . . . .
F1 F 0.3559(4) 0.3641(3) 0.6440(3) 0.0921(14) Uani 1 1 d . . . . .
F2 F 0.2825(4) 0.2768(4) 0.6993(4) 0.128(2) Uani 1 1 d . . . . .
F3 F 0.4289(5) 0.2635(4) 0.6393(3) 0.133(3) Uani 1 1 d . . . . .
F4 F 0.6615(3) 0.1922(2) 0.9334(4) 0.0811(12) Uani 1 1 d . . . . .
F5 F 0.7393(2) 0.2853(3) 0.8939(4) 0.0875(14) Uani 1 1 d . . . . .
F6 F 0.6911(3) 0.2698(3) 1.0451(3) 0.0827(13) Uani 1 1 d . . . . .
F7 F 0.6868(3) 0.6974(3) 0.9462(4) 0.113(2) Uani 1 1 d . . . . .
F8 F 0.6634(3) 0.6541(4) 1.0882(3) 0.107(2) Uani 1 1 d . . . . .
F9 F 0.7318(2) 0.5916(3) 0.9856(4) 0.0985(17) Uani 1 1 d . . . . .
F10 F 0.2433(3) 0.6528(2) 0.7738(3) 0.0780(13) Uani 1 1 d . . . . .
F11 F 0.3714(3) 0.7146(2) 0.7399(3) 0.0862(14) Uani 1 1 d . . . . .
F12 F 0.3482(5) 0.6087(3) 0.6781(3) 0.129(3) Uani 1 1 d . . . . .
F13 F 0.0846(2) 0.63673(16) 1.0561(3) 0.0546(7) Uani 1 1 d . . . . .
F14 F 0.0337(2) 0.57773(18) 1.1825(2) 0.0499(7) Uani 1 1 d . . . . .
F15 F -0.0631(2) 0.58393(19) 1.0480(2) 0.0536(8) Uani 1 1 d . . . . .
F16 F -0.0477(3) 0.3387(2) 0.8792(3) 0.0737(11) Uani 1 1 d . . . . .
F17 F -0.0468(4) 0.3031(2) 1.0286(3) 0.0925(16) Uani 1 1 d . . . . .
F18 F 0.0704(3) 0.2686(2) 0.9339(4) 0.0818(13) Uani 1 1 d . . . . .
F19 F 0.3867(3) 0.24576(16) 1.2933(2) 0.0497(7) Uani 1 1 d . . . . .
F20 F 0.4872(3) 0.28845(18) 1.4110(3) 0.0617(9) Uani 1 1 d . . . . .
F21 F 0.3227(3) 0.30140(16) 1.4143(2) 0.0597(9) Uani 1 1 d . . . . .
F22 F 0.5519(3) 0.5816(2) 1.3731(4) 0.0796(12) Uani 1 1 d . . . . .
F23 F 0.4225(4) 0.56094(18) 1.4593(2) 0.0709(11) Uani 1 1 d . . . . .
F24 F 0.4026(3) 0.62258(16) 1.3255(2) 0.0640(10) Uani 1 1 d . . . . .
C37 C 0.4232(2) 0.38321(19) 0.9556(3) 0.0236(6) Uani 1 1 d . . . . .
C38 C 0.5167(3) 0.3471(2) 0.9840(3) 0.0275(7) Uani 1 1 d . . . . .
H38 H 0.548255 0.355593 1.047080 0.033 Uiso 1 1 calc R . . . .
C39 C 0.5626(3) 0.2993(2) 0.9200(3) 0.0334(8) Uani 1 1 d . . . . .
C40 C 0.5187(3) 0.2843(3) 0.8259(3) 0.0385(9) Uani 1 1 d . . . . .
H40 H 0.550180 0.252495 0.783337 0.046 Uiso 1 1 calc R . . . .
C41 C 0.4266(3) 0.3180(3) 0.7968(3) 0.0359(10) Uani 1 1 d . . . . .
C42 C 0.3813(3) 0.3668(2) 0.8601(3) 0.0295(7) Uani 1 1 d . . . . .
H42 H 0.320157 0.389506 0.837694 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6640(4) 0.2641(3) 0.9504(4) 0.0486(12) Uani 1 1 d . . . . .
C44 C 0.3759(5) 0.3039(3) 0.6956(4) 0.0561(15) Uani 1 1 d . . . . .
C45 C 0.4181(2) 0.52125(19) 0.9736(2) 0.0227(6) Uani 1 1 d . . . . .
C46 C 0.5148(2) 0.5504(2) 1.0028(3) 0.0255(6) Uani 1 1 d . . . . .
H46 H 0.554073 0.528990 1.055036 0.031 Uiso 1 1 calc R . . . .
C47 C 0.5542(3) 0.6106(2) 0.9562(3) 0.0321(8) Uani 1 1 d . . . . .
C48 C 0.4994(3) 0.6440(2) 0.8781(3) 0.0355(9) Uani 1 1 d . . . . .
H48 H 0.525771 0.684474 0.847506 0.043 Uiso 1 1 calc R . . . .
C49 C 0.4038(3) 0.6155(2) 0.8467(3) 0.0334(8) Uani 1 1 d . . . . .
C50 C 0.3646(3) 0.5554(2) 0.8937(3) 0.0270(7) Uani 1 1 d . . . . .
H50 H 0.300286 0.537368 0.871004 0.032 Uiso 1 1 calc R . . . .
C51 C 0.6589(3) 0.6390(3) 0.9916(4) 0.0440(11) Uani 1 1 d . . . . .
C52 C 0.3431(4) 0.6479(3) 0.7596(4) 0.0462(11) Uani 1 1 d . . . . .
C53 C 0.2469(2) 0.44698(19) 1.0161(2) 0.0222(6) Uani 1 1 d . . . . .
C54 C 0.1935(2) 0.5087(2) 1.0433(2) 0.0237(6) Uani 1 1 d . . . . .
H54 H 0.231261 0.549709 1.060894 0.028 Uiso 1 1 calc R . . . .
C55 C 0.0861(3) 0.5107(2) 1.0451(3) 0.0276(7) Uani 1 1 d . . . . .
C56 C 0.0266(3) 0.4513(2) 1.0175(3) 0.0318(8) Uani 1 1 d . . . . .
H56 H -0.045497 0.453071 1.016710 0.038 Uiso 1 1 calc R . . . .
C57 C 0.0774(3) 0.3894(3) 0.9913(3) 0.0284(8) Uani 1 1 d . . . . .
C58 C 0.1850(3) 0.3870(2) 0.9908(2) 0.0247(6) Uani 1 1 d . . . . .
H58 H 0.217020 0.344395 0.973236 0.030 Uiso 1 1 calc R . . . .
C59 C 0.0356(3) 0.5778(3) 1.0810(3) 0.0369(9) Uani 1 1 d . . . . .
C60 C 0.0136(3) 0.3256(4) 0.9593(3) 0.0412(8) Uani 1 1 d . . . . .
C61 C 0.4027(2) 0.44149(19) 1.1430(2) 0.0213(6) Uani 1 1 d . . . . .
C62 C 0.4187(3) 0.50197(19) 1.2033(3) 0.0251(6) Uani 1 1 d . . . . .
H62 H 0.421744 0.546667 1.172557 0.030 Uiso 1 1 calc R . . . .
C63 C 0.4303(3) 0.4986(2) 1.3069(3) 0.0280(7) Uani 1 1 d . . . . .
C64 C 0.4257(3) 0.4334(2) 1.3561(3) 0.0278(7) Uani 1 1 d . . . . .
H64 H 0.433561 0.430899 1.425610 0.033 Uiso 1 1 calc R . . . .
C65 C 0.4090(3) 0.3717(2) 1.2990(3) 0.0262(7) Uani 1 1 d . . . . .
C66 C 0.3977(3) 0.37549(19) 1.1950(3) 0.0236(6) Uani 1 1 d . . . . .
H66 H 0.386519 0.333407 1.158560 0.028 Uiso 1 1 calc R . . . .
C67 C 0.4504(4) 0.5659(2) 1.3653(3) 0.0412(10) Uani 1 1 d . . . . .
C68 C 0.4016(4) 0.3021(2) 1.3535(3) 0.0368(9) Uani 1 1 d . . . . .
B1 B 0.3740(3) 0.4469(2) 1.0224(3) 0.0207(6) Uani 1 1 d . . . . .


_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 P1 2.2640(8) . ?
Ir1 N2 2.114(3) . ?
Ir1 C29 2.111(4) . ?
Ir1 C30 2.155(3) . ?
Ir1 C33 2.203(4) . ?
Ir1 C34 2.224(4) . ?
P1 N1 1.716(3) . ?
P1 C17 1.806(3) . ?
P1 C23 1.819(3) . ?
N1 C1 1.489(4) . ?
N1 C9 1.447(4) . ?
N2 C11 1.363(5) . ?
N2 C15 1.357(5) . ?
C1 C2 1.526(5) . ?
C1 C11 1.511(5) . ?
C2 C3 1.518(6) . ?
C3 C4 1.512(6) . ?
C4 C5 1.396(6) . ?
C4 C9 1.399(5) . ?
C5 C6 1.375(8) . ?
C6 C7 1.376(8) . ?
C7 C8 1.394(6) . ?
C8 C9 1.403(5) . ?
C8 C10 1.507(6) . ?
C11 C12 1.383(5) . ?
C12 C13 1.378(7) . ?
C13 C14 1.363(8) . ?
C14 C15 1.392(6) . ?
C15 C16 1.501(7) . ?
C17 C18 1.398(5) . ?
C17 C22 1.385(5) . ?
C18 C19 1.386(5) . ?
C19 C20 1.394(7) . ?
C20 C21 1.371(7) . ?
C21 C22 1.391(5) . ?
C23 C24 1.379(5) . ?
C23 C28 1.407(5) . ?
C24 C25 1.401(6) . ?
C25 C26 1.364(8) . ?
C26 C27 1.378(8) . ?
C27 C28 1.370(6) . ?
C29 C30 1.407(5) . ?
C29 C36 1.523(6) . ?
C30 C31 1.522(6) . ?
C31 C32 1.522(7) . ?
C32 C33 1.506(6) . ?
C33 C34 1.375(7) . ?
C34 C35 1.504(8) . ?
C35 C36 1.551(9) . ?
F1 C44 1.335(7) . ?
F2 C44 1.309(8) . ?
F3 C44 1.285(6) . ?
F4 C43 1.358(7) . ?
F5 C43 1.322(6) . ?
F6 C43 1.300(6) . ?
F7 C51 1.306(6) . ?
F8 C51 1.320(7) . ?
F9 C51 1.296(7) . ?
F10 C52 1.314(6) . ?
F11 C52 1.326(6) . ?
F12 C52 1.316(7) . ?
F13 C59 1.318(6) . ?
F14 C59 1.357(5) . ?
F15 C59 1.329(5) . ?
F16 C60 1.319(5) . ?
F17 C60 1.311(5) . ?
F18 C60 1.343(7) . ?
F19 C68 1.331(5) . ?
F20 C68 1.335(6) . ?
F21 C68 1.335(5) . ?
F22 C67 1.339(6) . ?
F23 C67 1.328(5) . ?
F24 C67 1.321(5) . ?
C37 C38 1.414(5) . ?
C37 C42 1.393(5) . ?
C37 B1 1.633(5) . ?
C38 C39 1.389(5) . ?
C39 C40 1.380(6) . ?
C39 C43 1.499(6) . ?
C40 C41 1.380(6) . ?
C41 C42 1.392(6) . ?
C41 C44 1.494(6) . ?
C45 C46 1.396(5) . ?
C45 C50 1.394(5) . ?
C45 B1 1.645(5) . ?
C46 C47 1.391(5) . ?
C47 C48 1.377(6) . ?
C47 C51 1.502(6) . ?
C48 C49 1.387(6) . ?
C49 C50 1.393(5) . ?
C49 C52 1.493(6) . ?
C53 C54 1.397(5) . ?
C53 C58 1.404(5) . ?
C53 B1 1.637(5) . ?
C54 C55 1.386(5) . ?
C55 C56 1.385(5) . ?
C55 C59 1.500(6) . ?
C56 C57 1.380(6) . ?
C57 C58 1.388(5) . ?
C57 C60 1.496(6) . ?
C61 C62 1.394(5) . ?
C61 C66 1.416(5) . ?
C61 B1 1.637(5) . ?
C62 C63 1.386(5) . ?
C63 C64 1.384(6) . ?
C63 C67 1.493(6) . ?
C64 C65 1.391(5) . ?
C65 C66 1.391(5) . ?
C65 C68 1.492(6) . ?

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
N2 Ir1 P1 82.34(8) . . ?
N2 Ir1 C30 169.96(13) . . ?
N2 Ir1 C33 95.10(14) . . ?
N2 Ir1 C34 92.65(15) . . ?
C29 Ir1 P1 96.70(12) . . ?
C29 Ir1 N2 151.48(14) . . ?
C29 Ir1 C30 38.49(15) . . ?
C29 Ir1 C33 96.92(17) . . ?
C29 Ir1 C34 82.20(18) . . ?
C30 Ir1 P1 98.82(10) . . ?
C30 Ir1 C33 79.66(16) . . ?
C30 Ir1 C34 88.13(16) . . ?
C33 Ir1 P1 155.40(12) . . ?
C33 Ir1 C34 36.19(17) . . ?
C34 Ir1 P1 167.44(13) . . ?
N1 P1 Ir1 107.50(10) . . ?
N1 P1 C17 107.41(15) . . ?
N1 P1 C23 106.86(16) . . ?
C17 P1 Ir1 119.78(12) . . ?
C17 P1 C23 108.72(16) . . ?
C23 P1 Ir1 105.94(12) . . ?
C1 N1 P1 117.1(2) . . ?
C9 N1 P1 120.0(2) . . ?
C9 N1 C1 110.7(3) . . ?
C11 N2 Ir1 118.7(2) . . ?
C15 N2 Ir1 122.5(3) . . ?
C15 N2 C11 118.7(3) . . ?
N1 C1 C2 110.8(3) . . ?
N1 C1 C11 113.5(3) . . ?
C11 C1 C2 116.3(3) . . ?
C3 C2 C1 107.7(3) . . ?
C4 C3 C2 114.8(3) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C9 118.7(4) . . ?
C9 C4 C3 123.1(4) . . ?
C6 C5 C4 121.3(5) . . ?
C5 C6 C7 119.4(4) . . ?
C6 C7 C8 121.6(4) . . ?
C7 C8 C9 118.3(4) . . ?
C7 C8 C10 118.9(4) . . ?
C9 C8 C10 122.7(4) . . ?
C4 C9 N1 118.9(3) . . ?
C4 C9 C8 120.5(3) . . ?
C8 C9 N1 120.6(3) . . ?
N2 C11 C1 119.8(3) . . ?
N2 C11 C12 121.2(4) . . ?
C12 C11 C1 119.0(4) . . ?
C13 C12 C11 119.7(4) . . ?
C14 C13 C12 118.6(4) . . ?
C13 C14 C15 120.9(4) . . ?
N2 C15 C14 120.1(4) . . ?
N2 C15 C16 119.7(4) . . ?
C14 C15 C16 120.0(4) . . ?
C18 C17 P1 118.0(3) . . ?
C22 C17 P1 122.6(3) . . ?
C22 C17 C18 119.4(3) . . ?
C19 C18 C17 120.3(4) . . ?
C18 C19 C20 119.4(4) . . ?
C21 C20 C19 120.4(4) . . ?
C20 C21 C22 120.2(4) . . ?
C17 C22 C21 120.2(4) . . ?
C24 C23 P1 121.8(3) . . ?
C24 C23 C28 118.7(3) . . ?
C28 C23 P1 118.4(3) . . ?
C23 C24 C25 119.9(4) . . ?
C26 C25 C24 120.6(4) . . ?
C25 C26 C27 119.8(4) . . ?
C28 C27 C26 120.6(4) . . ?
C27 C28 C23 120.4(4) . . ?
C30 C29 Ir1 72.5(2) . . ?
C30 C29 C36 125.4(4) . . ?
C36 C29 Ir1 109.1(3) . . ?
C29 C30 Ir1 69.1(2) . . ?
C29 C30 C31 122.6(4) . . ?
C31 C30 Ir1 114.3(3) . . ?
C32 C31 C30 111.2(3) . . ?
C33 C32 C31 112.1(4) . . ?
C32 C33 Ir1 109.4(3) . . ?
C34 C33 Ir1 72.7(2) . . ?
C34 C33 C32 126.3(4) . . ?
C33 C34 Ir1 71.1(2) . . ?
C33 C34 C35 125.8(4) . . ?
C35 C34 Ir1 110.3(3) . . ?
C34 C35 C36 113.5(4) . . ?
C29 C36 C35 113.2(4) . . ?
C38 C37 B1 123.3(3) . . ?
C42 C37 C38 115.1(3) . . ?
C42 C37 B1 121.2(3) . . ?
C39 C38 C37 121.7(3) . . ?
C38 C39 C43 120.5(4) . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 C43 117.9(4) . . ?
C41 C40 C39 118.1(4) . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 C44 120.2(4) . . ?
C42 C41 C44 119.3(4) . . ?
C41 C42 C37 123.1(3) . . ?
F4 C43 C39 111.9(4) . . ?
F5 C43 F4 102.2(5) . . ?
F5 C43 C39 111.8(4) . . ?
F6 C43 F4 104.3(5) . . ?
F6 C43 F5 111.4(5) . . ?
F6 C43 C39 114.3(4) . . ?
F1 C44 C41 112.5(5) . . ?
F2 C44 F1 101.0(5) . . ?
F2 C44 C41 113.1(5) . . ?
F3 C44 F1 106.5(5) . . ?
F3 C44 F2 108.4(6) . . ?
F3 C44 C41 114.4(5) . . ?
C46 C45 B1 122.6(3) . . ?
C50 C45 C46 115.7(3) . . ?
C50 C45 B1 121.4(3) . . ?
C47 C46 C45 122.0(3) . . ?
C46 C47 C51 119.1(4) . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 C51 119.6(4) . . ?
C47 C48 C49 117.9(4) . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 C52 120.1(4) . . ?
C50 C49 C52 119.3(4) . . ?
C49 C50 C45 122.5(3) . . ?
F7 C51 F8 106.2(5) . . ?
F7 C51 C47 114.3(4) . . ?
F8 C51 C47 112.0(4) . . ?
F9 C51 F7 108.7(5) . . ?
F9 C51 F8 102.3(5) . . ?
F9 C51 C47 112.5(5) . . ?
F10 C52 F11 104.1(5) . . ?
F10 C52 F12 104.5(5) . . ?
F10 C52 C49 113.1(4) . . ?
F11 C52 C49 113.3(4) . . ?
F12 C52 F11 109.2(5) . . ?
F12 C52 C49 112.0(4) . . ?
C54 C53 C58 115.9(3) . . ?
C54 C53 B1 119.6(3) . . ?
C58 C53 B1 124.5(3) . . ?
C55 C54 C53 122.2(3) . . ?
C54 C55 C59 118.6(3) . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 C59 120.5(3) . . ?
C57 C56 C55 118.1(3) . . ?
C56 C57 C58 121.1(4) . . ?
C56 C57 C60 118.4(4) . . ?
C58 C57 C60 120.4(4) . . ?
C57 C58 C53 121.8(4) . . ?
F13 C59 F14 106.7(4) . . ?
F13 C59 F15 107.9(4) . . ?
F13 C59 C55 113.0(3) . . ?
F14 C59 C55 110.5(4) . . ?
F15 C59 F14 105.3(3) . . ?
F15 C59 C55 112.9(4) . . ?
F16 C60 F18 104.6(4) . . ?
F16 C60 C57 112.4(5) . . ?
F17 C60 F16 106.3(4) . . ?
F17 C60 F18 106.2(6) . . ?
F17 C60 C57 113.0(4) . . ?
F18 C60 C57 113.7(3) . . ?
C62 C61 C66 115.3(3) . . ?
C62 C61 B1 122.5(3) . . ?
C66 C61 B1 121.5(3) . . ?
C63 C62 C61 123.0(3) . . ?
C62 C63 C67 119.4(4) . . ?
C64 C63 C62 120.7(3) . . ?
C64 C63 C67 119.9(3) . . ?
C63 C64 C65 118.2(3) . . ?
C64 C65 C66 120.7(4) . . ?
C64 C65 C68 117.5(3) . . ?
C66 C65 C68 121.8(4) . . ?
C65 C66 C61 122.0(3) . . ?
F22 C67 C63 111.5(4) . . ?
F23 C67 F22 104.8(4) . . ?
F23 C67 C63 112.9(4) . . ?
F24 C67 F22 106.7(4) . . ?
F24 C67 F23 107.0(4) . . ?
F24 C67 C63 113.4(4) . . ?
F19 C68 F20 106.6(4) . . ?
F19 C68 F21 105.7(4) . . ?
F19 C68 C65 113.6(3) . . ?
F20 C68 C65 112.0(4) . . ?
F21 C68 F20 106.3(4) . . ?
F21 C68 C65 112.1(4) . . ?
C37 B1 C45 104.0(3) . . ?
C37 B1 C53 112.9(3) . . ?
C37 B1 C61 114.8(3) . . ?
C53 B1 C45 110.1(3) . . ?
C53 B1 C61 102.9(3) . . ?
C61 B1 C45 112.2(3) . . ?

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 P1 N1 C1 10.9(3) . . . . ?
Ir1 P1 N1 C9 -128.1(2) . . . . ?
Ir1 P1 C17 C18 61.0(3) . . . . ?
Ir1 P1 C17 C22 -116.5(3) . . . . ?
Ir1 P1 C23 C24 -107.2(3) . . . . ?
Ir1 P1 C23 C28 60.9(3) . . . . ?
Ir1 N2 C11 C1 -14.9(4) . . . . ?
Ir1 N2 C11 C12 167.9(3) . . . . ?
Ir1 N2 C15 C14 -166.9(3) . . . . ?
Ir1 N2 C15 C16 18.6(5) . . . . ?
Ir1 C29 C30 C31 -106.2(4) . . . . ?
Ir1 C29 C36 C35 38.3(5) . . . . ?
Ir1 C30 C31 C32 18.3(4) . . . . ?
Ir1 C33 C34 C35 -101.8(4) . . . . ?
Ir1 C34 C35 C36 9.3(5) . . . . ?
P1 N1 C1 C2 -80.1(3) . . . . ?
P1 N1 C1 C11 52.9(4) . . . . ?
P1 N1 C9 C4 111.0(3) . . . . ?
P1 N1 C9 C8 -70.9(4) . . . . ?
P1 C17 C18 C19 -177.8(3) . . . . ?
P1 C17 C22 C21 176.5(4) . . . . ?
P1 C23 C24 C25 168.5(3) . . . . ?
P1 C23 C28 C27 -169.5(3) . . . . ?
N1 P1 C17 C18 -61.9(3) . . . . ?
N1 P1 C17 C22 120.6(3) . . . . ?
N1 P1 C23 C24 7.2(4) . . . . ?
N1 P1 C23 C28 175.3(3) . . . . ?
N1 C1 C2 C3 -63.3(4) . . . . ?
N1 C1 C11 N2 -56.1(4) . . . . ?
N1 C1 C11 C12 121.1(4) . . . . ?
N2 C11 C12 C13 2.1(6) . . . . ?
C1 N1 C9 C4 -30.3(4) . . . . ?
C1 N1 C9 C8 147.7(3) . . . . ?
C1 C2 C3 C4 33.3(5) . . . . ?
C1 C11 C12 C13 -175.1(4) . . . . ?
C2 C1 C11 N2 74.2(4) . . . . ?
C2 C1 C11 C12 -108.6(4) . . . . ?
C2 C3 C4 C5 177.5(4) . . . . ?
C2 C3 C4 C9 -4.2(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C9 N1 1.9(5) . . . . ?
C3 C4 C9 C8 -176.2(4) . . . . ?
C4 C5 C6 C7 -4.2(7) . . . . ?
C5 C4 C9 N1 -179.8(3) . . . . ?
C5 C4 C9 C8 2.1(6) . . . . ?
C5 C6 C7 C8 1.5(7) . . . . ?
C6 C7 C8 C9 2.8(6) . . . . ?
C6 C7 C8 C10 -175.7(4) . . . . ?
C7 C8 C9 N1 177.4(3) . . . . ?
C7 C8 C9 C4 -4.6(6) . . . . ?
C9 N1 C1 C2 62.5(4) . . . . ?
C9 N1 C1 C11 -164.5(3) . . . . ?
C9 C4 C5 C6 2.4(7) . . . . ?
C10 C8 C9 N1 -4.2(5) . . . . ?
C10 C8 C9 C4 173.9(4) . . . . ?
C11 N2 C15 C14 10.5(5) . . . . ?
C11 N2 C15 C16 -164.0(3) . . . . ?
C11 C1 C2 C3 165.1(3) . . . . ?
C11 C12 C13 C14 4.5(7) . . . . ?
C12 C13 C14 C15 -3.6(7) . . . . ?
C13 C14 C15 N2 -4.0(6) . . . . ?
C13 C14 C15 C16 170.5(4) . . . . ?
C15 N2 C11 C1 167.5(3) . . . . ?
C15 N2 C11 C12 -9.6(5) . . . . ?
C17 P1 N1 C1 141.0(3) . . . . ?
C17 P1 N1 C9 2.1(3) . . . . ?
C17 P1 C23 C24 122.9(3) . . . . ?
C17 P1 C23 C28 -69.0(3) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C18 C17 C22 C21 -0.9(6) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C20 C21 C22 C17 1.2(7) . . . . ?
C22 C17 C18 C19 -0.3(5) . . . . ?
C23 P1 N1 C1 -102.5(3) . . . . ?
C23 P1 N1 C9 118.6(3) . . . . ?
C23 P1 C17 C18 -177.2(3) . . . . ?
C23 P1 C17 C22 5.4(4) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C23 C28 C27 -1.1(6) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 C28 -0.7(8) . . . . ?
C26 C27 C28 C23 1.2(7) . . . . ?
C28 C23 C24 C25 0.4(6) . . . . ?
C29 C30 C31 C32 98.1(5) . . . . ?
C30 C29 C36 C35 -43.3(6) . . . . ?
C30 C31 C32 C33 -38.0(5) . . . . ?
C31 C32 C33 Ir1 39.1(4) . . . . ?
C31 C32 C33 C34 -43.4(6) . . . . ?
C32 C33 C34 Ir1 101.8(4) . . . . ?
C32 C33 C34 C35 0.0(7) . . . . ?
C33 C34 C35 C36 90.1(6) . . . . ?
C34 C35 C36 C29 -31.7(6) . . . . ?
C36 C29 C30 Ir1 101.3(4) . . . . ?
C36 C29 C30 C31 -4.8(6) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C37 C38 C39 C43 177.4(4) . . . . ?
C38 C37 C42 C41 0.6(6) . . . . ?
C38 C37 B1 C45 94.7(4) . . . . ?
C38 C37 B1 C53 -145.9(3) . . . . ?
C38 C37 B1 C61 -28.3(5) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C38 C39 C43 F4 132.4(5) . . . . ?
C38 C39 C43 F5 -113.7(5) . . . . ?
C38 C39 C43 F6 14.0(7) . . . . ?
C39 C40 C41 C42 1.5(7) . . . . ?
C39 C40 C41 C44 179.8(5) . . . . ?
C40 C39 C43 F4 -49.6(6) . . . . ?
C40 C39 C43 F5 64.3(7) . . . . ?
C40 C39 C43 F6 -168.0(5) . . . . ?
C40 C41 C42 C37 -1.6(7) . . . . ?
C40 C41 C44 F1 -126.5(6) . . . . ?
C40 C41 C44 F2 119.9(6) . . . . ?
C40 C41 C44 F3 -4.8(9) . . . . ?
C42 C37 C38 C39 0.4(5) . . . . ?
C42 C37 B1 C45 -77.6(4) . . . . ?
C42 C37 B1 C53 41.8(4) . . . . ?
C42 C37 B1 C61 159.4(3) . . . . ?
C42 C41 C44 F1 51.9(7) . . . . ?
C42 C41 C44 F2 -61.7(8) . . . . ?
C42 C41 C44 F3 173.6(6) . . . . ?
C43 C39 C40 C41 -178.4(5) . . . . ?
C44 C41 C42 C37 -180.0(5) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
C45 C46 C47 C51 180.0(4) . . . . ?
C46 C45 C50 C49 -1.0(5) . . . . ?
C46 C45 B1 C37 -85.6(4) . . . . ?
C46 C45 B1 C53 153.1(3) . . . . ?
C46 C45 B1 C61 39.1(4) . . . . ?
C46 C47 C48 C49 -0.5(7) . . . . ?
C46 C47 C51 F7 -177.0(5) . . . . ?
C46 C47 C51 F8 -56.1(7) . . . . ?
C46 C47 C51 F9 58.4(6) . . . . ?
C47 C48 C49 C50 0.7(7) . . . . ?
C47 C48 C49 C52 -177.4(4) . . . . ?
C48 C47 C51 F7 3.3(8) . . . . ?
C48 C47 C51 F8 124.2(6) . . . . ?
C48 C47 C51 F9 -121.2(5) . . . . ?
C48 C49 C50 C45 0.1(6) . . . . ?
C48 C49 C52 F10 -138.3(5) . . . . ?
C48 C49 C52 F11 -20.2(7) . . . . ?
C48 C49 C52 F12 103.9(6) . . . . ?
C50 C45 C46 C47 1.1(5) . . . . ?
C50 C45 B1 C37 88.4(4) . . . . ?
C50 C45 B1 C53 -32.9(4) . . . . ?
C50 C45 B1 C61 -146.9(3) . . . . ?
C50 C49 C52 F10 43.6(7) . . . . ?
C50 C49 C52 F11 161.7(5) . . . . ?
C50 C49 C52 F12 -74.2(7) . . . . ?
C51 C47 C48 C49 179.1(4) . . . . ?
C52 C49 C50 C45 178.3(4) . . . . ?
C53 C54 C55 C56 -1.4(5) . . . . ?
C53 C54 C55 C59 176.5(3) . . . . ?
C54 C53 C58 C57 1.0(5) . . . . ?
C54 C53 B1 C37 -161.2(3) . . . . ?
C54 C53 B1 C45 -45.4(4) . . . . ?
C54 C53 B1 C61 74.4(4) . . . . ?
C54 C55 C56 C57 2.0(6) . . . . ?
C54 C55 C59 F13 35.1(5) . . . . ?
C54 C55 C59 F14 -84.4(5) . . . . ?
C54 C55 C59 F15 157.9(4) . . . . ?
C55 C56 C57 C58 -1.1(6) . . . . ?
C55 C56 C57 C60 -178.7(4) . . . . ?
C56 C55 C59 F13 -147.1(4) . . . . ?
C56 C55 C59 F14 93.4(4) . . . . ?
C56 C55 C59 F15 -24.2(6) . . . . ?
C56 C57 C58 C53 -0.4(6) . . . . ?
C56 C57 C60 F16 60.4(5) . . . . ?
C56 C57 C60 F17 -59.9(6) . . . . ?
C56 C57 C60 F18 179.0(4) . . . . ?
C58 C53 C54 C55 -0.2(5) . . . . ?
C58 C53 B1 C37 23.1(4) . . . . ?
C58 C53 B1 C45 138.9(3) . . . . ?
C58 C53 B1 C61 -101.3(4) . . . . ?
C58 C57 C60 F16 -117.2(5) . . . . ?
C58 C57 C60 F17 122.5(5) . . . . ?
C58 C57 C60 F18 1.4(6) . . . . ?
C59 C55 C56 C57 -175.8(4) . . . . ?
C60 C57 C58 C53 177.1(3) . . . . ?
C61 C62 C63 C64 -0.4(6) . . . . ?
C61 C62 C63 C67 178.1(4) . . . . ?
C62 C61 C66 C65 -0.6(5) . . . . ?
C62 C61 B1 C37 145.1(3) . . . . ?
C62 C61 B1 C45 26.6(4) . . . . ?
C62 C61 B1 C53 -91.8(4) . . . . ?
C62 C63 C64 C65 -0.1(5) . . . . ?
C62 C63 C67 F22 -85.7(5) . . . . ?
C62 C63 C67 F23 156.6(4) . . . . ?
C62 C63 C67 F24 34.8(6) . . . . ?
C63 C64 C65 C66 0.3(5) . . . . ?
C63 C64 C65 C68 -178.5(4) . . . . ?
C64 C63 C67 F22 92.8(5) . . . . ?
C64 C63 C67 F23 -24.8(6) . . . . ?
C64 C63 C67 F24 -146.7(4) . . . . ?
C64 C65 C66 C61 0.1(5) . . . . ?
C64 C65 C68 F19 -179.3(4) . . . . ?
C64 C65 C68 F20 -58.5(5) . . . . ?
C64 C65 C68 F21 60.9(5) . . . . ?
C66 C61 C62 C63 0.7(5) . . . . ?
C66 C61 B1 C37 -44.4(4) . . . . ?
C66 C61 B1 C45 -162.9(3) . . . . ?
C66 C61 B1 C53 78.7(4) . . . . ?
C66 C65 C68 F19 1.9(6) . . . . ?
C66 C65 C68 F20 122.8(4) . . . . ?
C66 C65 C68 F21 -117.8(4) . . . . ?
C67 C63 C64 C65 -178.7(4) . . . . ?
C68 C65 C66 C61 178.8(3) . . . . ?
B1 C37 C38 C39 -172.3(3) . . . . ?
B1 C37 C42 C41 173.5(4) . . . . ?
B1 C45 C46 C47 175.5(3) . . . . ?
B1 C45 C50 C49 -175.4(4) . . . . ?
B1 C53 C54 C55 -176.2(3) . . . . ?
B1 C53 C58 C57 176.9(3) . . . . ?
B1 C61 C62 C63 171.8(3) . . . . ?
B1 C61 C66 C65 -171.7(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.877
####################################################################### 
# 
# 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_tx194
_database_code_depnum_ccdc_archive 'CCDC 1904946'
loop_
_audit_author_name
_audit_author_address
'Youran Liu'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_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         'C24 H23 N O2'
_chemical_formula_sum            'C24 H23 N O2'
_chemical_formula_weight         357.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.18906(5)
_cell_length_b                   17.89980(10)
_cell_length_c                   11.33563(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.2391(5)
_cell_angle_gamma                90
_cell_volume                     1863.087(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31353
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      74.7980
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.221
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35116
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.349
_diffrn_reflns_theta_min         3.903
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -6.00   0.50    0.10    --  -47.20 119.00-154.00  172
  2  ω   -115.00 -27.00   0.50    0.10    --  -47.20 158.00  -0.00  176
  3  ω   -120.00 -48.00   0.50    0.10    --  -47.20-158.00 -34.00  144
  4  ω     33.00 115.00   0.50    0.10    --   47.20-158.00 -34.00  164
  5  ω     12.00  92.00   0.50    0.10    --   47.20-119.00 119.00  160
  6  ω     55.00 120.00   0.50    0.10    --   47.20 158.00  -0.00  130
  7  ω   -165.00 -48.00   0.50    0.40    --  -99.00-158.00 -34.00  234
  8  ω   -112.00 -26.00   0.50    0.40    --  -99.00 119.00-154.00  172
  9  ω   -168.00 -75.00   0.50    0.40    --  -99.00-119.00 119.00  186
 10  ω     33.00 139.00   0.50    0.40    --  103.25-158.00 -34.00  212
 11  ω     31.00 113.00   0.50    0.40    --  103.25-119.00 119.00  164
 12  ω     81.00 169.00   0.50    0.40    --  103.25 119.00-154.00  176
 13  ω   -120.00 -71.00   0.50    0.10    --  -47.20-125.00-180.00   98
 14  ω    -60.00  26.00   0.50    0.10    --  -47.20  38.00  30.00  172
 15  ω   -120.00 -24.00   0.50    0.10    --  -47.20 -77.00  60.00  192
 16  ω     32.00 120.00   0.50    0.10    --   47.20  57.00   0.00  176
 17  ω   -115.00 -26.00   0.50    0.40    --  -99.00  61.00  60.00  178
 18  ω   -112.00 -27.00   0.50    0.40    --  -99.00  45.00  60.00  170
 19  ω   -168.00 -86.00   0.50    0.40    --  -99.00 -45.00-150.00  164
 20  ω   -117.00 -26.00   0.50    0.40    --  -99.00 125.00 -90.00  182
 21  ω   -139.00 -27.00   0.50    0.40    --  -99.00 158.00  -0.00  224
 22  ω   -168.00 -85.00   0.50    0.40    --  -99.00 -15.00-180.00  166
 23  ω   -168.00 -86.00   0.50    0.40    --  -99.00 -45.00  30.00  164
 24  ω     90.00 169.00   0.50    0.40    --  103.25  15.00 -30.00  158
 25  ω     31.00 120.00   0.50    0.40    --  103.25 -61.00  90.00  178
 26  ω     43.00 126.00   0.50    0.40    --  103.25 -77.00 -60.00  166
 27  ω     32.00 109.00   0.50    0.40    --  103.25 -94.00-120.00  154
 28  ω     34.00 117.00   0.50    0.40    --  103.25-125.00-120.00  166
 29  ω     32.00 109.00   0.50    0.40    --  103.25 -45.00  90.00  154
 30  ω     91.00 169.00   0.50    0.40    --  103.25  45.00 -60.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0040684000
_diffrn_orient_matrix_UB_12      -0.0812673000
_diffrn_orient_matrix_UB_13      0.0447814000
_diffrn_orient_matrix_UB_21      -0.0564899000
_diffrn_orient_matrix_UB_22      0.0259591000
_diffrn_orient_matrix_UB_23      0.1194138000
_diffrn_orient_matrix_UB_31      -0.1578660000
_diffrn_orient_matrix_UB_32      -0.0114072000
_diffrn_orient_matrix_UB_33      -0.0473915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                7274
_reflns_number_total             7394
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+0.4195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C10A(H10A)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C9A(H9AA,H9AB)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C15(H15),
 C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), N1A(H1A), C2A(H2A), C3A(H3A),
  C4A(H4A), C5A(H5A), C7A(H7A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A),
 C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C17A(H17D,H17E,H17F), C24A(H24D,
 H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O1 O 1.25309(18) 0.06024(9) 0.58981(15) 0.0349(4) Uani 1 1 d . . . . .
O2 O 0.9973(2) 0.55931(10) 0.00293(16) 0.0354(4) Uani 1 1 d . . . . .
N1 N 0.5939(2) 0.29577(11) 0.15674(17) 0.0313(4) Uani 1 1 d . . . . .
H1 H 0.581115 0.316753 0.088876 0.038 Uiso 1 1 calc R . . . .
C1 C 0.4861(2) 0.24743(12) 0.19235(18) 0.0263(4) Uani 1 1 d . . . . .
C2 C 0.3463(2) 0.25878(14) 0.1405(2) 0.0302(5) Uani 1 1 d . . . . .
H2 H 0.331582 0.298664 0.088843 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2301(2) 0.21295(16) 0.1635(2) 0.0356(5) Uani 1 1 d . . . . .
H3 H 0.139254 0.221690 0.127057 0.043 Uiso 1 1 calc R . . . .
C4 C 0.2497(2) 0.15359(15) 0.2417(2) 0.0356(5) Uani 1 1 d . . . . .
H4 H 0.172264 0.122466 0.258739 0.043 Uiso 1 1 calc R . . . .
C5 C 0.3858(2) 0.14172(14) 0.2933(2) 0.0313(5) Uani 1 1 d . . . . .
H5 H 0.397896 0.102030 0.345673 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5079(2) 0.18660(12) 0.27082(18) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.6437(2) 0.16434(12) 0.33417(19) 0.0264(4) Uani 1 1 d . . . . .
H7 H 0.632387 0.125730 0.387933 0.032 Uiso 1 1 calc R . . . .
C8 C 0.7800(2) 0.18922(13) 0.3289(2) 0.0296(5) Uani 1 1 d . . . . .
C9 C 0.8270(3) 0.24812(14) 0.2424(2) 0.0383(5) Uani 1 1 d . . . . .
H9A H 0.921657 0.266866 0.269252 0.046 Uiso 1 1 calc R . . . .
H9B H 0.838978 0.224309 0.166554 0.046 Uiso 1 1 calc R . . . .
C10 C 0.7260(2) 0.31379(12) 0.2244(2) 0.0312(5) Uani 1 1 d . . . . .
H10 H 0.698897 0.331917 0.302073 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8991(2) 0.15586(12) 0.40505(19) 0.0262(4) Uani 1 1 d . . . . .
C12 C 0.9160(2) 0.07896(12) 0.4167(2) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.847267 0.047176 0.381241 0.033 Uiso 1 1 calc R . . . .
C13 C 1.0337(2) 0.04910(13) 0.4803(2) 0.0302(5) Uani 1 1 d . . . . .
H13 H 1.043772 -0.002463 0.486556 0.036 Uiso 1 1 calc R . . . .
C14 C 1.1373(2) 0.09578(12) 0.53517(19) 0.0263(4) Uani 1 1 d . . . . .
C15 C 1.1183(3) 0.17223(13) 0.5307(2) 0.0295(5) Uani 1 1 d . . . . .
H15 H 1.183220 0.203746 0.571259 0.035 Uiso 1 1 calc R . . . .
C16 C 1.0013(2) 0.20151(12) 0.4650(2) 0.0306(5) Uani 1 1 d . . . . .
H16 H 0.990342 0.253095 0.460703 0.037 Uiso 1 1 calc R . . . .
C17 C 1.3668(3) 0.10486(15) 0.6404(2) 0.0372(5) Uani 1 1 d . . . . .
H17A H 1.413831 0.131557 0.579050 0.056 Uiso 1 1 calc GR . . . .
H17B H 1.436480 0.073428 0.681570 0.056 Uiso 1 1 calc GR . . . .
H17C H 1.327024 0.139819 0.694670 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.8021(2) 0.37700(13) 0.1614(2) 0.0308(5) Uani 1 1 d . . . . .
C19 C 0.8887(3) 0.36546(13) 0.0655(2) 0.0341(5) Uani 1 1 d . . . . .
H19 H 0.900779 0.317105 0.037478 0.041 Uiso 1 1 calc R . . . .
C20 C 0.9584(3) 0.42441(14) 0.0096(2) 0.0328(5) Uani 1 1 d . . . . .
H20 H 1.016904 0.415554 -0.054027 0.039 Uiso 1 1 calc R . . . .
C21 C 0.9383(2) 0.49680(12) 0.0516(2) 0.0279(4) Uani 1 1 d . . . . .
C22 C 0.8525(3) 0.50850(14) 0.1477(2) 0.0330(5) Uani 1 1 d . . . . .
H22 H 0.840075 0.556697 0.176233 0.040 Uiso 1 1 calc R . . . .
C23 C 0.7854(3) 0.44924(14) 0.2015(2) 0.0326(5) Uani 1 1 d . . . . .
H23 H 0.728078 0.458127 0.265816 0.039 Uiso 1 1 calc R . . . .
C24 C 1.0806(3) 0.54892(16) -0.0988(2) 0.0409(6) Uani 1 1 d . . . . .
H24A H 1.021683 0.524872 -0.159453 0.061 Uiso 1 1 calc GR . . . .
H24B H 1.163760 0.518304 -0.078968 0.061 Uiso 1 1 calc GR . . . .
H24C H 1.112585 0.596567 -0.126789 0.061 Uiso 1 1 calc GR . . . .
O1A O 0.75004(18) 0.94618(9) 0.59456(15) 0.0327(4) Uani 1 1 d . . . . .
O2A O 0.4935(2) 0.43999(9) 0.00733(15) 0.0335(4) Uani 1 1 d . . . . .
N1A N 0.0903(2) 0.69810(11) 0.1748(2) 0.0361(5) Uani 1 1 d . . . . .
H1A H 0.058644 0.655096 0.151772 0.043 Uiso 1 1 calc R . . . .
C1A C -0.0134(2) 0.75094(12) 0.19977(18) 0.0261(4) Uani 1 1 d . . . . .
C2A C -0.1552(3) 0.73793(13) 0.1524(2) 0.0306(5) Uani 1 1 d . . . . .
H2A H -0.171966 0.696515 0.104265 0.037 Uiso 1 1 calc R . . . .
C3A C -0.2695(3) 0.78467(15) 0.1753(2) 0.0347(5) Uani 1 1 d . . . . .
H3A H -0.362044 0.774267 0.143284 0.042 Uiso 1 1 calc R . . . .
C4A C -0.2474(3) 0.84745(15) 0.2462(2) 0.0367(5) Uani 1 1 d . . . . .
H4A H -0.324215 0.879126 0.262750 0.044 Uiso 1 1 calc R . . . .
C5A C -0.1085(3) 0.86140(14) 0.2913(2) 0.0317(5) Uani 1 1 d . . . . .
H5A H -0.093457 0.903954 0.337286 0.038 Uiso 1 1 calc R . . . .
C6A C 0.0120(2) 0.81485(12) 0.27182(19) 0.0270(4) Uani 1 1 d . . . . .
C7A C 0.1487(2) 0.83761(12) 0.3313(2) 0.0275(4) Uani 1 1 d . . . . .
H7A H 0.147292 0.886113 0.360630 0.033 Uiso 1 1 calc R . . . .
C8A C 0.2763(2) 0.80226(12) 0.35202(18) 0.0259(4) Uani 1 1 d . . . . .
C9A C 0.3042(2) 0.72399(11) 0.30960(18) 0.0289(4) Uani 1 1 d . . . . .
H9AA H 0.259441 0.689141 0.362757 0.035 Uiso 1 1 calc R . . . .
H9AB H 0.408383 0.714948 0.314170 0.035 Uiso 1 1 calc R . . . .
C10A C 0.2472(2) 0.70747(11) 0.18326(18) 0.0254(4) Uani 1 1 d . . . . .
H10A H 0.273665 0.749214 0.132442 0.030 Uiso 1 1 calc R . . . .
C11A C 0.3985(2) 0.83965(12) 0.41808(19) 0.0248(4) Uani 1 1 d . . . . .
C12A C 0.4168(3) 0.91763(12) 0.4195(2) 0.0298(5) Uani 1 1 d . . . . .
H12A H 0.348693 0.947496 0.379119 0.036 Uiso 1 1 calc R . . . .
C13A C 0.5333(2) 0.95100(12) 0.4792(2) 0.0304(5) Uani 1 1 d . . . . .
H13A H 0.542838 1.002716 0.478223 0.037 Uiso 1 1 calc R . . . .
C14A C 0.6369(2) 0.90768(12) 0.54106(19) 0.0257(4) Uani 1 1 d . . . . .
C15A C 0.6205(2) 0.83046(12) 0.54382(19) 0.0263(4) Uani 1 1 d . . . . .
H15A H 0.687541 0.800806 0.585792 0.032 Uiso 1 1 calc R . . . .
C16A C 0.5023(2) 0.79837(12) 0.48280(18) 0.0260(4) Uani 1 1 d . . . . .
H16A H 0.491876 0.746718 0.485316 0.031 Uiso 1 1 calc R . . . .
C17A C 0.8641(3) 0.90318(15) 0.6499(2) 0.0360(5) Uani 1 1 d . . . . .
H17D H 0.908171 0.872256 0.591986 0.054 Uiso 1 1 calc GR . . . .
H17E H 0.824778 0.872233 0.710021 0.054 Uiso 1 1 calc GR . . . .
H17F H 0.936120 0.936086 0.684817 0.054 Uiso 1 1 calc GR . . . .
C18A C 0.3167(2) 0.63644(12) 0.13727(18) 0.0252(4) Uani 1 1 d . . . . .
C19A C 0.2889(2) 0.56677(13) 0.18667(19) 0.0286(4) Uani 1 1 d . . . . .
H19A H 0.227733 0.563327 0.249895 0.034 Uiso 1 1 calc R . . . .
C20A C 0.3513(3) 0.50275(13) 0.1427(2) 0.0297(5) Uani 1 1 d . . . . .
H20A H 0.331998 0.456631 0.176521 0.036 Uiso 1 1 calc R . . . .
C21A C 0.4428(2) 0.50721(13) 0.04812(19) 0.0273(4) Uani 1 1 d . . . . .
C22A C 0.4756(3) 0.57623(14) 0.0002(2) 0.0313(5) Uani 1 1 d . . . . .
H22A H 0.539492 0.579917 -0.061161 0.038 Uiso 1 1 calc R . . . .
C23A C 0.4110(3) 0.63991(13) 0.04576(19) 0.0302(5) Uani 1 1 d . . . . .
H23A H 0.432276 0.686213 0.013434 0.036 Uiso 1 1 calc R . . . .
C24A C 0.5756(3) 0.44237(16) -0.0967(2) 0.0391(6) Uani 1 1 d . . . . .
H24D H 0.518509 0.465533 -0.159352 0.059 Uiso 1 1 calc GR . . . .
H24E H 0.600514 0.392447 -0.119416 0.059 Uiso 1 1 calc GR . . . .
H24F H 0.662986 0.470720 -0.081543 0.059 Uiso 1 1 calc GR . . . .


_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
O1 C14 1.368(3) . ?
O1 C17 1.418(3) . ?
O2 C21 1.369(3) . ?
O2 C24 1.421(3) . ?
N1 C1 1.387(3) . ?
N1 C10 1.447(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.391(4) . ?
C4 C5 1.376(3) . ?
C5 C6 1.411(3) . ?
C6 C7 1.470(3) . ?
C7 C8 1.333(3) . ?
C8 C9 1.514(3) . ?
C8 C11 1.492(3) . ?
C9 C10 1.507(3) . ?
C10 C18 1.522(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.386(3) . ?
C18 C19 1.388(3) . ?
C18 C23 1.381(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.381(3) . ?
O1A C14A 1.369(3) . ?
O1A C17A 1.426(3) . ?
O2A C21A 1.377(3) . ?
O2A C24A 1.425(3) . ?
N1A C1A 1.380(3) . ?
N1A C10A 1.450(3) . ?
C1A C2A 1.409(3) . ?
C1A C6A 1.420(3) . ?
C2A C3A 1.376(3) . ?
C3A C4A 1.392(4) . ?
C4A C5A 1.379(3) . ?
C5A C6A 1.410(3) . ?
C6A C7A 1.461(3) . ?
C7A C8A 1.345(3) . ?
C8A C9A 1.507(3) . ?
C8A C11A 1.485(3) . ?
C9A C10A 1.534(3) . ?
C10A C18A 1.524(3) . ?
C11A C12A 1.406(3) . ?
C11A C16A 1.392(3) . ?
C12A C13A 1.380(3) . ?
C13A C14A 1.395(3) . ?
C14A C15A 1.391(3) . ?
C15A C16A 1.389(3) . ?
C18A C19A 1.395(3) . ?
C18A C23A 1.379(3) . ?
C19A C20A 1.383(3) . ?
C20A C21A 1.391(3) . ?
C21A C22A 1.387(3) . ?
C22A C23A 1.393(3) . ?

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
C14 O1 C17 117.97(19) . . ?
C21 O2 C24 117.03(19) . . ?
C1 N1 C10 125.37(19) . . ?
N1 C1 C2 116.1(2) . . ?
N1 C1 C6 125.3(2) . . ?
C2 C1 C6 118.6(2) . . ?
C3 C2 C1 122.4(2) . . ?
C2 C3 C4 119.5(2) . . ?
C5 C4 C3 118.8(2) . . ?
C4 C5 C6 123.4(2) . . ?
C1 C6 C7 127.72(19) . . ?
C5 C6 C1 117.2(2) . . ?
C5 C6 C7 115.0(2) . . ?
C8 C7 C6 132.0(2) . . ?
C7 C8 C9 123.7(2) . . ?
C7 C8 C11 120.6(2) . . ?
C11 C8 C9 115.60(19) . . ?
C10 C9 C8 116.20(19) . . ?
N1 C10 C9 113.44(19) . . ?
N1 C10 C18 107.97(18) . . ?
C9 C10 C18 110.59(18) . . ?
C12 C11 C8 121.8(2) . . ?
C12 C11 C16 117.4(2) . . ?
C16 C11 C8 120.7(2) . . ?
C13 C12 C11 120.9(2) . . ?
C12 C13 C14 120.4(2) . . ?
O1 C14 C13 115.4(2) . . ?
O1 C14 C15 125.0(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C16 119.3(2) . . ?
C15 C16 C11 122.1(2) . . ?
C19 C18 C10 123.0(2) . . ?
C23 C18 C10 118.9(2) . . ?
C23 C18 C19 118.1(2) . . ?
C18 C19 C20 121.9(2) . . ?
C21 C20 C19 118.5(2) . . ?
O2 C21 C20 124.2(2) . . ?
O2 C21 C22 116.1(2) . . ?
C22 C21 C20 119.7(2) . . ?
C23 C22 C21 120.6(2) . . ?
C22 C23 C18 121.1(2) . . ?
C14A O1A C17A 117.10(18) . . ?
C21A O2A C24A 116.67(19) . . ?
C1A N1A C10A 126.85(19) . . ?
N1A C1A C2A 116.4(2) . . ?
N1A C1A C6A 124.8(2) . . ?
C2A C1A C6A 118.7(2) . . ?
C3A C2A C1A 122.0(2) . . ?
C2A C3A C4A 120.3(2) . . ?
C5A C4A C3A 118.2(2) . . ?
C4A C5A C6A 123.8(2) . . ?
C1A C6A C7A 127.5(2) . . ?
C5A C6A C1A 117.0(2) . . ?
C5A C6A C7A 115.4(2) . . ?
C8A C7A C6A 132.7(2) . . ?
C7A C8A C9A 122.7(2) . . ?
C7A C8A C11A 120.9(2) . . ?
C11A C8A C9A 116.44(18) . . ?
C8A C9A C10A 114.89(17) . . ?
N1A C10A C9A 112.73(18) . . ?
N1A C10A C18A 108.03(17) . . ?
C18A C10A C9A 110.35(16) . . ?
C12A C11A C8A 122.8(2) . . ?
C16A C11A C8A 121.02(19) . . ?
C16A C11A C12A 116.2(2) . . ?
C13A C12A C11A 121.7(2) . . ?
C12A C13A C14A 120.4(2) . . ?
O1A C14A C13A 115.74(19) . . ?
O1A C14A C15A 124.8(2) . . ?
C15A C14A C13A 119.4(2) . . ?
C16A C15A C14A 118.9(2) . . ?
C15A C16A C11A 123.3(2) . . ?
C19A C18A C10A 121.54(18) . . ?
C23A C18A C10A 120.26(19) . . ?
C23A C18A C19A 118.2(2) . . ?
C20A C19A C18A 120.77(19) . . ?
C19A C20A C21A 120.1(2) . . ?
O2A C21A C20A 115.6(2) . . ?
O2A C21A C22A 124.4(2) . . ?
C22A C21A C20A 120.0(2) . . ?
C21A C22A C23A 118.8(2) . . ?
C18A C23A C22A 122.1(2) . . ?

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
O1 C14 C15 C16 175.3(2) . . . . ?
O2 C21 C22 C23 178.6(2) . . . . ?
N1 C1 C2 C3 177.0(2) . . . . ?
N1 C1 C6 C5 -177.6(2) . . . . ?
N1 C1 C6 C7 3.2(3) . . . . ?
N1 C10 C18 C19 -81.3(3) . . . . ?
N1 C10 C18 C23 99.2(2) . . . . ?
C1 N1 C10 C9 65.2(3) . . . . ?
C1 N1 C10 C18 -171.8(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C6 C7 C8 -6.4(4) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C1 C6 C7 179.8(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 -179.6(2) . . . . ?
C5 C6 C7 C8 174.4(2) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C7 C8 C9 -4.2(4) . . . . ?
C6 C7 C8 C11 179.8(2) . . . . ?
C7 C8 C9 C10 42.2(4) . . . . ?
C7 C8 C11 C12 46.6(3) . . . . ?
C7 C8 C11 C16 -135.3(2) . . . . ?
C8 C9 C10 N1 -72.9(3) . . . . ?
C8 C9 C10 C18 165.7(2) . . . . ?
C8 C11 C12 C13 174.91(19) . . . . ?
C8 C11 C16 C15 -176.0(2) . . . . ?
C9 C8 C11 C12 -129.7(2) . . . . ?
C9 C8 C11 C16 48.4(3) . . . . ?
C9 C10 C18 C19 43.4(3) . . . . ?
C9 C10 C18 C23 -136.2(2) . . . . ?
C10 N1 C1 C2 155.9(2) . . . . ?
C10 N1 C1 C6 -27.3(3) . . . . ?
C10 C18 C19 C20 -179.5(2) . . . . ?
C10 C18 C23 C22 179.8(2) . . . . ?
C11 C8 C9 C10 -141.6(2) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C11 C16 C15 2.1(3) . . . . ?
C12 C13 C14 O1 -176.4(2) . . . . ?
C12 C13 C14 C15 3.2(3) . . . . ?
C13 C14 C15 C16 -4.2(3) . . . . ?
C14 C15 C16 C11 1.6(3) . . . . ?
C16 C11 C12 C13 -3.2(3) . . . . ?
C17 O1 C14 C13 175.9(2) . . . . ?
C17 O1 C14 C15 -3.7(3) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
C19 C20 C21 O2 -178.3(2) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
C23 C18 C19 C20 0.1(4) . . . . ?
C24 O2 C21 C20 1.9(3) . . . . ?
C24 O2 C21 C22 -177.4(2) . . . . ?
O1A C14A C15A C16A -178.20(19) . . . . ?
O2A C21A C22A C23A 176.7(2) . . . . ?
N1A C1A C2A C3A 177.0(2) . . . . ?
N1A C1A C6A C5A -177.6(2) . . . . ?
N1A C1A C6A C7A 0.7(4) . . . . ?
N1A C10A C18A C19A -57.5(3) . . . . ?
N1A C10A C18A C23A 123.4(2) . . . . ?
C1A N1A C10A C9A 62.4(3) . . . . ?
C1A N1A C10A C18A -175.4(2) . . . . ?
C1A C2A C3A C4A 0.6(4) . . . . ?
C1A C6A C7A C8A -12.5(4) . . . . ?
C2A C1A C6A C5A 0.1(3) . . . . ?
C2A C1A C6A C7A 178.5(2) . . . . ?
C2A C3A C4A C5A 0.5(4) . . . . ?
C3A C4A C5A C6A -1.4(4) . . . . ?
C4A C5A C6A C1A 1.0(3) . . . . ?
C4A C5A C6A C7A -177.5(2) . . . . ?
C5A C6A C7A C8A 165.9(2) . . . . ?
C6A C1A C2A C3A -0.9(3) . . . . ?
C6A C7A C8A C9A 1.6(4) . . . . ?
C6A C7A C8A C11A -178.9(2) . . . . ?
C7A C8A C9A C10A 42.5(3) . . . . ?
C7A C8A C11A C12A -27.6(3) . . . . ?
C7A C8A C11A C16A 152.4(2) . . . . ?
C8A C9A C10A N1A -75.1(2) . . . . ?
C8A C9A C10A C18A 164.03(18) . . . . ?
C8A C11A C12A C13A -178.4(2) . . . . ?
C8A C11A C16A C15A 178.44(19) . . . . ?
C9A C8A C11A C12A 151.9(2) . . . . ?
C9A C8A C11A C16A -28.1(3) . . . . ?
C9A C10A C18A C19A 66.1(3) . . . . ?
C9A C10A C18A C23A -113.0(2) . . . . ?
C10A N1A C1A C2A 161.4(2) . . . . ?
C10A N1A C1A C6A -20.8(4) . . . . ?
C10A C18A C19A C20A 179.1(2) . . . . ?
C10A C18A C23A C22A -179.3(2) . . . . ?
C11A C8A C9A C10A -137.03(19) . . . . ?
C11A C12A C13A C14A -0.3(4) . . . . ?
C12A C11A C16A C15A -1.6(3) . . . . ?
C12A C13A C14A O1A 178.3(2) . . . . ?
C12A C13A C14A C15A -1.1(3) . . . . ?
C13A C14A C15A C16A 1.2(3) . . . . ?
C14A C15A C16A C11A 0.2(3) . . . . ?
C16A C11A C12A C13A 1.6(3) . . . . ?
C17A O1A C14A C13A -174.8(2) . . . . ?
C17A O1A C14A C15A 4.6(3) . . . . ?
C18A C19A C20A C21A -0.1(3) . . . . ?
C19A C18A C23A C22A 1.6(3) . . . . ?
C19A C20A C21A O2A -176.9(2) . . . . ?
C19A C20A C21A C22A 2.2(3) . . . . ?
C20A C21A C22A C23A -2.4(3) . . . . ?
C21A C22A C23A C18A 0.5(4) . . . . ?
C23A C18A C19A C20A -1.8(3) . . . . ?
C24A O2A C21A C20A 174.0(2) . . . . ?
C24A O2A C21A C22A -5.1(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.032
_oxdiff_exptl_absorpt_empirical_full_min 0.504
####################################################################### 
# 
# 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_mx7654
_database_code_depnum_ccdc_archive 'CCDC 1904944'
loop_
_audit_author_name
_audit_author_address
'Youran Liu'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 N2 O2 S'
_chemical_formula_sum            'C27 H24 N2 O2 S'
_chemical_formula_weight         440.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   7.62910(10)
_cell_length_b                   10.7430(2)
_cell_length_c                   13.7168(2)
_cell_angle_alpha                86.3960(10)
_cell_angle_beta                 79.0400(10)
_cell_angle_gamma                84.8070(10)
_cell_volume                     1097.99(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34190
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      30.6830
_cell_measurement_theta_min      3.6570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54082
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.629
_diffrn_reflns_theta_min         3.452
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    3.00    --    5.00  45.00  60.00  356
  2  ω    -84.00  94.00   0.50    3.00    --    5.00  45.00 120.00  356
  3  ω    -84.00  94.00   0.50    3.00    --    5.00  45.00  60.00  356
  4  ω    -84.00  94.00   0.50    3.00    --    5.00  45.00  90.00  356
  5  ω    -84.00  94.00   0.50    3.00    --    5.00  45.00 120.00  356
  6  ω   -104.00  74.00   0.50    3.00    --  -15.00  45.00 -18.93  356
  7  ω   -104.00  74.00   0.50    3.00    --  -15.00  45.00  90.00  356
  8  ω   -104.00  74.00   0.50    3.00    --  -15.00  45.00  30.00  356
  9  ω   -104.00  74.00   0.50    3.00    --  -15.00  45.00 150.00  356
 10  ω   -104.00  74.00   0.50    3.00    --  -15.00  45.00  90.00  356
 11  ω   -104.00  74.00   0.50    3.00    --  -15.00  45.00 179.61  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0246648000
_diffrn_orient_matrix_UB_12      -0.0002504000
_diffrn_orient_matrix_UB_13      -0.0525253000
_diffrn_orient_matrix_UB_21      -0.0861594000
_diffrn_orient_matrix_UB_22      -0.0176231000
_diffrn_orient_matrix_UB_23      -0.0029408000
_diffrn_orient_matrix_UB_31      -0.0315352000
_diffrn_orient_matrix_UB_32      0.0639858000
_diffrn_orient_matrix_UB_33      -0.0035687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5442
_reflns_number_total             6122
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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         0.349
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.071
_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)+(0.0564P)²+0.2842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1063
_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.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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
S1 S 0.13210(3) 0.68504(2) 0.32454(2) 0.02227(8) Uani 1 1 d . . . . .
O1 O 0.08169(11) 0.75794(8) 0.24206(6) 0.02960(18) Uani 1 1 d . . . . .
O2 O 0.01463(11) 0.68840(8) 0.41944(6) 0.02946(18) Uani 1 1 d . . . . .
N1 N 0.32388(12) 0.73058(8) 0.34200(6) 0.02240(17) Uani 1 1 d . . . . .
N2 N 0.29441(12) 0.78210(9) 0.60602(6) 0.02473(18) Uani 1 1 d . . . . .
C1 C 0.17485(14) 0.52860(10) 0.29002(7) 0.0228(2) Uani 1 1 d . . . . .
C2 C 0.12291(15) 0.43257(11) 0.35872(8) 0.0273(2) Uani 1 1 d . . . . .
H2 H 0.066092 0.450438 0.423080 0.033 Uiso 1 1 calc R . . . .
C3 C 0.15633(17) 0.30955(11) 0.33074(9) 0.0313(2) Uani 1 1 d . . . . .
H3 H 0.119550 0.245224 0.376574 0.038 Uiso 1 1 calc R . . . .
C4 C 0.24382(16) 0.28068(11) 0.23543(9) 0.0309(2) Uani 1 1 d . . . . .
C5 C 0.29745(17) 0.37821(11) 0.16801(9) 0.0334(3) Uani 1 1 d . . . . .
H5 H 0.357707 0.360080 0.104320 0.040 Uiso 1 1 calc R . . . .
C6 C 0.26301(16) 0.50168(11) 0.19374(8) 0.0295(2) Uani 1 1 d . . . . .
H6 H 0.298074 0.566031 0.147550 0.035 Uiso 1 1 calc R . . . .
C7 C 0.2776(2) 0.14672(12) 0.20544(12) 0.0467(3) Uani 1 1 d . . . . .
H7A H 0.223895 0.137000 0.148769 0.070 Uiso 1 1 calc GR . . . .
H7B H 0.226014 0.092577 0.259641 0.070 Uiso 1 1 calc GR . . . .
H7C H 0.404237 0.125288 0.188802 0.070 Uiso 1 1 calc GR . . . .
C8 C 0.46502(14) 0.73388(10) 0.25603(7) 0.0247(2) Uani 1 1 d . . . . .
C9 C 0.61783(15) 0.65161(11) 0.25500(9) 0.0296(2) Uani 1 1 d . . . . .
C10 C 0.63425(16) 0.57631(12) 0.34882(9) 0.0332(2) Uani 1 1 d . . . . .
H10A H 0.757940 0.545302 0.347949 0.040 Uiso 1 1 calc R . . . .
H10B H 0.561920 0.505394 0.355841 0.040 Uiso 1 1 calc R . . . .
C11 C 0.56849(16) 0.66306(12) 0.43501(9) 0.0311(2) Uani 1 1 d . . . . .
H11A H 0.589538 0.620545 0.496725 0.037 Uiso 1 1 calc R . . . .
H11B H 0.634646 0.737221 0.424282 0.037 Uiso 1 1 calc R . . . .
C12 C 0.36841(14) 0.70091(10) 0.44246(7) 0.0239(2) Uani 1 1 d . . . . .
H12 H 0.302623 0.629466 0.472263 0.029 Uiso 1 1 calc R . . . .
C13 C 0.44652(17) 0.81546(11) 0.17529(8) 0.0315(2) Uani 1 1 d . . . . .
H13 H 0.346829 0.872656 0.178008 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5788(2) 0.81043(14) 0.09055(9) 0.0430(3) Uani 1 1 d . . . . .
H14 H 0.565850 0.862741 0.035300 0.052 Uiso 1 1 calc R . . . .
C15 C 0.72950(19) 0.72840(16) 0.08765(10) 0.0473(4) Uani 1 1 d . . . . .
H15 H 0.816964 0.724904 0.030315 0.057 Uiso 1 1 calc R . . . .
C16 C 0.75058(17) 0.65137(14) 0.16993(10) 0.0402(3) Uani 1 1 d . . . . .
H16 H 0.854705 0.598751 0.168411 0.048 Uiso 1 1 calc R . . . .
C17 C 0.30758(15) 0.81080(10) 0.50897(8) 0.0254(2) Uani 1 1 d . . . . .
C18 C 0.2712(2) 0.93107(11) 0.47108(9) 0.0391(3) Uani 1 1 d . . . . .
H18 H 0.284274 0.948372 0.402912 0.047 Uiso 1 1 calc R . . . .
C19 C 0.2148(2) 1.02483(12) 0.53772(11) 0.0461(4) Uani 1 1 d . . . . .
H19 H 0.187656 1.106243 0.514698 0.055 Uiso 1 1 calc R . . . .
C20 C 0.1991(2) 0.99671(12) 0.63810(10) 0.0381(3) Uani 1 1 d . . . . .
H20 H 0.160881 1.058587 0.683630 0.046 Uiso 1 1 calc R . . . .
C21 C 0.24141(15) 0.87432(10) 0.67040(8) 0.0273(2) Uani 1 1 d . . . . .
C22 C 0.22502(15) 0.83814(11) 0.77797(8) 0.0284(2) Uani 1 1 d . . . . .
C23 C 0.2262(2) 0.71313(12) 0.81018(9) 0.0387(3) Uani 1 1 d . . . . .
H23 H 0.238751 0.651660 0.763982 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2089(2) 0.67877(14) 0.91047(10) 0.0452(3) Uani 1 1 d . . . . .
H24 H 0.210013 0.594574 0.930995 0.054 Uiso 1 1 calc R . . . .
C25 C 0.18992(18) 0.76915(14) 0.98031(9) 0.0402(3) Uani 1 1 d . . . . .
H25 H 0.177670 0.746091 1.047607 0.048 Uiso 1 1 calc R . . . .
C26 C 0.1894(2) 0.89312(15) 0.94908(10) 0.0439(3) Uani 1 1 d . . . . .
H26 H 0.177287 0.954129 0.995623 0.053 Uiso 1 1 calc R . . . .
C27 C 0.20668(19) 0.92829(13) 0.84910(9) 0.0391(3) Uani 1 1 d . . . . .
H27 H 0.206081 1.012647 0.829105 0.047 Uiso 1 1 calc R . . . .


_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
S1 O1 1.4286(8) . ?
S1 O2 1.4337(8) . ?
S1 N1 1.6477(9) . ?
S1 C1 1.7599(11) . ?
N1 C8 1.4388(13) . ?
N1 C12 1.4896(12) . ?
N2 C17 1.3342(13) . ?
N2 C21 1.3516(13) . ?
C1 C2 1.3852(15) . ?
C1 C6 1.3983(14) . ?
C2 C3 1.3874(16) . ?
C3 C4 1.3901(16) . ?
C4 C5 1.3901(17) . ?
C4 C7 1.5079(17) . ?
C5 C6 1.3834(16) . ?
C8 C9 1.3962(16) . ?
C8 C13 1.3890(15) . ?
C9 C10 1.4962(17) . ?
C9 C16 1.3921(16) . ?
C10 C11 1.5317(16) . ?
C11 C12 1.5295(16) . ?
C12 C17 1.5221(14) . ?
C13 C14 1.3874(17) . ?
C14 C15 1.380(2) . ?
C15 C16 1.383(2) . ?
C17 C18 1.3863(16) . ?
C18 C19 1.3868(18) . ?
C19 C20 1.3758(18) . ?
C20 C21 1.3905(17) . ?
C21 C22 1.4867(15) . ?
C22 C23 1.3869(18) . ?
C22 C27 1.3972(16) . ?
C23 C24 1.3864(17) . ?
C24 C25 1.3857(19) . ?
C25 C26 1.373(2) . ?
C26 C27 1.3843(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.40(5) . . ?
O1 S1 N1 107.78(5) . . ?
O1 S1 C1 107.68(5) . . ?
O2 S1 N1 106.10(5) . . ?
O2 S1 C1 108.71(5) . . ?
N1 S1 C1 106.49(5) . . ?
C8 N1 S1 116.24(7) . . ?
C8 N1 C12 119.88(8) . . ?
C12 N1 S1 116.11(7) . . ?
C17 N2 C21 118.46(10) . . ?
C2 C1 S1 119.85(8) . . ?
C2 C1 C6 120.28(10) . . ?
C6 C1 S1 119.87(8) . . ?
C1 C2 C3 119.47(10) . . ?
C2 C3 C4 121.19(11) . . ?
C3 C4 C7 120.75(11) . . ?
C5 C4 C3 118.50(10) . . ?
C5 C4 C7 120.75(11) . . ?
C6 C5 C4 121.33(10) . . ?
C5 C6 C1 119.22(10) . . ?
C9 C8 N1 118.53(10) . . ?
C13 C8 N1 120.27(10) . . ?
C13 C8 C9 121.18(10) . . ?
C8 C9 C10 117.41(10) . . ?
C16 C9 C8 118.31(12) . . ?
C16 C9 C10 124.11(11) . . ?
C9 C10 C11 107.07(10) . . ?
C12 C11 C10 110.01(9) . . ?
N1 C12 C11 110.85(8) . . ?
N1 C12 C17 110.51(8) . . ?
C17 C12 C11 111.64(9) . . ?
C14 C13 C8 119.08(12) . . ?
C15 C14 C13 120.48(13) . . ?
C14 C15 C16 120.06(12) . . ?
C15 C16 C9 120.80(13) . . ?
N2 C17 C12 114.60(9) . . ?
N2 C17 C18 123.04(10) . . ?
C18 C17 C12 122.35(10) . . ?
C17 C18 C19 118.11(11) . . ?
C20 C19 C18 119.62(12) . . ?
C19 C20 C21 118.96(11) . . ?
N2 C21 C20 121.79(10) . . ?
N2 C21 C22 116.84(10) . . ?
C20 C21 C22 121.34(10) . . ?
C23 C22 C21 120.43(10) . . ?
C23 C22 C27 118.30(11) . . ?
C27 C22 C21 121.27(11) . . ?
C24 C23 C22 120.75(12) . . ?
C25 C24 C23 120.38(14) . . ?
C26 C25 C24 119.29(12) . . ?
C25 C26 C27 120.73(12) . . ?
C26 C27 C22 120.55(13) . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.770
####################################################################### 
# 
# 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_mx6497b
_database_code_depnum_ccdc_archive 'CCDC 1904940'
loop_
_audit_author_name
_audit_author_address
'Youran Liu'
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;
_audit_creation_date             2017-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H12 B F24, C40 H45 Ir N2 P'
_chemical_formula_sum            'C72 H57 B F24 Ir N2 P'
_chemical_formula_weight         1640.17
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   18.457(3)
_cell_length_b                   18.457(3)
_cell_length_c                   41.453(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14121(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29773
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4828
_cell_measurement_theta_min      1.1033
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6528
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1635
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            111062
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.208
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12207
_reflns_number_total             12715
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 3892 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0900
_refine_ls_restrained_S_all      1.295
_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)+(0.0002P)²+118.0183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1652
_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
C56 \\sim F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
C63 \\sim F13 \\sim F14 \\sim F15 \\sim F15A \\sim F13A \\sim F14A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
C72 \\sim F19 \\sim F20 \\sim F21 \\sim F21A \\sim F20A \\sim F19A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C63) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21)
\\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F19A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F15A)=Sof(F13A)=Sof(F14A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F21A)=Sof(F20A)=Sof(F19A)=1-FVAR(3)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C15(H15), C35(H35), C36(H36), C39(H39), C40(H40)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B),
  C38(H38A,H38B)
4.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C44(H44), C46(H46), C50(H50), C52(H52), C54(H54), C58(H58),
 C60(H60), C62(H62), C66(H66), C68(H68), C70(H70), C2(H2), C3(H3), C4(H4),
 C5(H5), C11(H11), C12(H12), C13(H13), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
B1 B 0.6239(12) 0.5101(11) 0.3872(5) 0.036(5) Uani 1 1 d . . . . .
C41 C 0.6761(9) 0.4380(10) 0.3845(4) 0.032(4) Uani 1 1 d . . . . .
C42 C 0.6874(9) 0.3869(9) 0.4095(4) 0.033(4) Uani 1 1 d . . . . .
H42 H 0.663015 0.393622 0.429499 0.040 Uiso 1 1 calc R . . . .
C43 C 0.7326(9) 0.3278(9) 0.4059(4) 0.038(4) Uani 1 1 d . . . . .
C44 C 0.7710(10) 0.3166(10) 0.3770(4) 0.040(5) Uani 1 1 d . . . . .
H44 H 0.801587 0.275685 0.374297 0.047 Uiso 1 1 calc R . . . .
C45 C 0.7629(10) 0.3661(10) 0.3530(4) 0.041(5) Uani 1 1 d . . . . .
C46 C 0.7162(9) 0.4255(10) 0.3562(4) 0.037(4) Uani 1 1 d . . . . .
H46 H 0.711502 0.458458 0.338729 0.044 Uiso 1 1 calc R . . . .
C47 C 0.7399(10) 0.2742(10) 0.4330(4) 0.038(4) Uani 1 1 d . . . . .
C48 C 0.8058(16) 0.3585(16) 0.3229(6) 0.079(9) Uani 1 1 d . . . . .
C49 C 0.5763(8) 0.5222(10) 0.3539(4) 0.028(4) Uani 1 1 d . . . . .
C50 C 0.5558(9) 0.4627(9) 0.3345(4) 0.030(4) Uani 1 1 d . . . . .
H50 H 0.574359 0.415892 0.339233 0.036 Uiso 1 1 calc R . . . .
C51 C 0.5082(10) 0.4718(10) 0.3081(4) 0.037(4) Uani 1 1 d . . . . .
C52 C 0.4791(11) 0.5399(11) 0.3019(5) 0.051(5) Uani 1 1 d . . . . .
H52 H 0.444164 0.545395 0.285211 0.061 Uiso 1 1 calc R . . . .
C53 C 0.5007(10) 0.6005(11) 0.3198(4) 0.040(4) Uani 1 1 d . . . . .
C54 C 0.5458(9) 0.5889(9) 0.3466(4) 0.033(4) Uani 1 1 d . . . . .
H54 H 0.556031 0.628724 0.360381 0.040 Uiso 1 1 calc R . . . .
C55 C 0.4879(13) 0.4067(13) 0.2888(5) 0.055(6) Uani 1 1 d . . . . .
C56 C 0.4692(14) 0.6701(12) 0.3128(5) 0.058(5) Uani 1 1 d . U . . .
C57 C 0.6810(10) 0.5772(9) 0.3933(4) 0.036(4) Uani 1 1 d . . . . .
C58 C 0.7085(9) 0.6220(9) 0.3687(4) 0.030(4) Uani 1 1 d . . . . .
H58 H 0.690715 0.615577 0.347341 0.036 Uiso 1 1 calc R . . . .
C59 C 0.7618(9) 0.6763(9) 0.3743(4) 0.031(4) Uani 1 1 d . . . . .
C60 C 0.7891(10) 0.6869(10) 0.4054(5) 0.041(5) Uani 1 1 d . . . . .
H60 H 0.824105 0.723414 0.409556 0.049 Uiso 1 1 calc R . . . .
C61 C 0.7634(10) 0.6417(9) 0.4305(4) 0.036(4) Uani 1 1 d . . . . .
C62 C 0.7117(9) 0.5895(10) 0.4240(4) 0.036(4) Uani 1 1 d . . . . .
H62 H 0.695701 0.559968 0.441405 0.044 Uiso 1 1 calc R . . . .
C63 C 0.7891(11) 0.7215(11) 0.3476(5) 0.045(5) Uani 1 1 d . U . . .
C64 C 0.7969(12) 0.6521(12) 0.4636(5) 0.050(6) Uani 1 1 d . . . . .
C65 C 0.5641(9) 0.5056(9) 0.4166(4) 0.029(4) Uani 1 1 d . . . . .
C66 C 0.5230(10) 0.4429(10) 0.4223(4) 0.036(4) Uani 1 1 d . . . . .
H66 H 0.534450 0.400166 0.410573 0.043 Uiso 1 1 calc R . . . .
C67 C 0.4665(9) 0.4406(9) 0.4441(3) 0.030(4) Uani 1 1 d . . . . .
C68 C 0.4435(9) 0.5022(10) 0.4602(4) 0.037(5) Uani 1 1 d . . . . .
H68 H 0.403177 0.500652 0.474437 0.045 Uiso 1 1 calc R . . . .
C69 C 0.4808(10) 0.5661(10) 0.4549(4) 0.036(4) Uani 1 1 d . . . . .
C70 C 0.5387(10) 0.5677(10) 0.4333(4) 0.036(4) Uani 1 1 d . . . . .
H70 H 0.562287 0.612719 0.429559 0.043 Uiso 1 1 calc R . . . .
C71 C 0.4253(10) 0.3698(11) 0.4499(5) 0.047(5) Uani 1 1 d . . . . .
C72 C 0.4602(14) 0.6341(13) 0.4718(6) 0.060(6) Uani 1 1 d . U . . .
F1 F 0.7404(8) 0.3026(7) 0.4624(3) 0.072(4) Uani 1 1 d . . . . .
F2 F 0.6834(8) 0.2266(8) 0.4333(3) 0.084(5) Uani 1 1 d . . . . .
F3 F 0.7987(8) 0.2317(7) 0.4312(3) 0.077(4) Uani 1 1 d . . . . .
F4 F 0.8342(11) 0.2964(9) 0.3178(4) 0.118(7) Uani 1 1 d . . . . .
F5 F 0.7736(10) 0.3809(12) 0.2973(4) 0.143(9) Uani 1 1 d . . . . .
F6 F 0.8653(11) 0.4038(13) 0.3233(5) 0.164(10) Uani 1 1 d . . . . .
F7 F 0.4535(9) 0.3572(7) 0.3074(3) 0.088(5) Uani 1 1 d . . . . .
F8 F 0.5453(10) 0.3719(8) 0.2768(4) 0.111(6) Uani 1 1 d . . . . .
F9 F 0.4468(13) 0.4199(8) 0.2647(4) 0.139(9) Uani 1 1 d . . . . .
F10 F 0.429(2) 0.6739(17) 0.2870(8) 0.083(9) Uani 0.53(3) 1 d . U P A 1
F11 F 0.5213(18) 0.7192(16) 0.3084(10) 0.092(9) Uani 0.53(3) 1 d . U P A 1
F12 F 0.4333(18) 0.6991(15) 0.3382(7) 0.074(8) Uani 0.53(3) 1 d . U P A 1
F13 F 0.810(2) 0.6850(14) 0.3233(6) 0.077(8) Uani 0.57(2) 1 d . U P B 1
F14 F 0.7365(15) 0.7688(15) 0.3378(6) 0.071(7) Uani 0.57(2) 1 d . U P B 1
F15 F 0.8453(15) 0.7649(15) 0.3559(6) 0.074(8) Uani 0.57(2) 1 d . U P B 1
F16 F 0.7743(11) 0.6060(11) 0.4849(3) 0.128(7) Uani 1 1 d . . . . .
F17 F 0.7949(8) 0.7180(7) 0.4741(3) 0.075(4) Uani 1 1 d . . . . .
F18 F 0.8688(8) 0.6376(9) 0.4626(3) 0.090(5) Uani 1 1 d . . . . .
F19 F 0.457(2) 0.6905(17) 0.4539(7) 0.080(9) Uani 0.49(2) 1 d . U P C 1
F20 F 0.5102(18) 0.6533(18) 0.4943(8) 0.078(9) Uani 0.49(2) 1 d . U P C 1
F21 F 0.399(2) 0.6271(19) 0.4888(10) 0.087(10) Uani 0.49(2) 1 d . U P C 1
F22 F 0.3555(6) 0.3787(7) 0.4546(3) 0.073(4) Uani 1 1 d . . . . .
F23 F 0.4518(9) 0.3358(7) 0.4761(3) 0.077(4) Uani 1 1 d . . . . .
F24 F 0.4332(6) 0.3229(6) 0.4254(3) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.5521(9) 0.1415(9) 0.6591(4) 0.029(4) Uani 1 1 d . . . . .
C2 C 0.4935(11) 0.1693(9) 0.6761(4) 0.038(5) Uani 1 1 d . . . . .
H2 H 0.445483 0.160401 0.668851 0.046 Uiso 1 1 calc R . . . .
C3 C 0.5054(12) 0.2104(11) 0.7038(5) 0.056(6) Uani 1 1 d . . . . .
H3 H 0.465619 0.230737 0.715134 0.067 Uiso 1 1 calc R . . . .
C4 C 0.5743(15) 0.2213(13) 0.7145(5) 0.067(8) Uani 1 1 d . . . . .
H4 H 0.582453 0.252137 0.732508 0.080 Uiso 1 1 calc R . . . .
C5 C 0.6327(11) 0.1880(12) 0.6996(5) 0.055(6) Uani 1 1 d . . . . .
H5 H 0.679556 0.190663 0.709019 0.066 Uiso 1 1 calc R . . . .
C6 C 0.6222(11) 0.1506(10) 0.6707(4) 0.046(5) Uani 1 1 d . . . . .
C7 C 0.6851(11) 0.1127(13) 0.6530(5) 0.058(6) Uani 1 1 d . . . . .
H7A H 0.701408 0.142426 0.634514 0.070 Uiso 1 1 calc R . . . .
H7B H 0.726623 0.105820 0.667853 0.070 Uiso 1 1 calc R . . . .
C8 C 0.6568(10) 0.0389(11) 0.6412(4) 0.046(5) Uani 1 1 d . . . . .
H8A H 0.696740 0.010264 0.631632 0.055 Uiso 1 1 calc R . . . .
H8B H 0.635964 0.011133 0.659412 0.055 Uiso 1 1 calc R . . . .
C9 C 0.5987(10) 0.0544(8) 0.6159(4) 0.033(4) Uani 1 1 d . . . . .
H9 H 0.623293 0.078621 0.597316 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5613(8) -0.0113(9) 0.6030(4) 0.032(4) Uani 1 1 d . . . . .
C11 C 0.5574(11) -0.0770(10) 0.6205(5) 0.044(5) Uani 1 1 d . . . . .
H11 H 0.583093 -0.082637 0.640172 0.053 Uiso 1 1 calc R . . . .
C12 C 0.5151(12) -0.1335(11) 0.6083(5) 0.054(6) Uani 1 1 d . . . . .
H12 H 0.512579 -0.178259 0.619537 0.065 Uiso 1 1 calc R . . . .
C13 C 0.4770(11) -0.1242(9) 0.5800(5) 0.053(5) Uani 1 1 d . . . . .
H13 H 0.448439 -0.162694 0.571641 0.063 Uiso 1 1 calc R . . . .
C14 C 0.4806(10) -0.0584(10) 0.5637(4) 0.040(4) Uani 1 1 d . . . . .
C15 C 0.4348(10) -0.0454(10) 0.5341(4) 0.043(5) Uani 1 1 d . . . . .
H15 H 0.447563 0.003723 0.525648 0.052 Uiso 1 1 calc R . . . .
C16 C 0.3533(10) -0.0449(11) 0.5418(5) 0.051(6) Uani 1 1 d . . . . .
H16A H 0.338839 -0.093062 0.550105 0.061 Uiso 1 1 calc R . . . .
H16B H 0.343541 -0.008729 0.558918 0.061 Uiso 1 1 calc R . . . .
C17 C 0.3082(12) -0.0268(14) 0.5124(5) 0.066(6) Uani 1 1 d . . . . .
H17A H 0.318760 0.023553 0.505640 0.079 Uiso 1 1 calc R . . . .
H17B H 0.256260 -0.029529 0.518140 0.079 Uiso 1 1 calc R . . . .
C18 C 0.3227(12) -0.0775(14) 0.4841(6) 0.073(8) Uani 1 1 d . . . . .
H18A H 0.296331 -0.059896 0.464800 0.088 Uiso 1 1 calc R . . . .
H18B H 0.304499 -0.126562 0.489292 0.088 Uiso 1 1 calc R . . . .
C19 C 0.4040(12) -0.0814(13) 0.4766(5) 0.064(6) Uani 1 1 d . . . . .
H19A H 0.420238 -0.033990 0.468099 0.077 Uiso 1 1 calc R . . . .
H19B H 0.412153 -0.118114 0.459511 0.077 Uiso 1 1 calc R . . . .
C20 C 0.4502(9) -0.1013(10) 0.5065(4) 0.044(5) Uani 1 1 d . . . . .
H20A H 0.502292 -0.100448 0.500839 0.053 Uiso 1 1 calc R . . . .
H20B H 0.437802 -0.150786 0.513937 0.053 Uiso 1 1 calc R . . . .
C21 C 0.4788(10) 0.2360(8) 0.6098(4) 0.030(4) Uani 1 1 d . . . . .
C22 C 0.5466(9) 0.2734(9) 0.6095(4) 0.033(4) Uani 1 1 d . . . . .
H22 H 0.589830 0.248929 0.603468 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5481(12) 0.3452(10) 0.6180(4) 0.046(5) Uani 1 1 d . . . . .
H23 H 0.592901 0.370567 0.617307 0.056 Uiso 1 1 calc R . . . .
C24 C 0.4858(12) 0.3820(10) 0.6278(5) 0.047(5) Uani 1 1 d . . . . .
H24 H 0.488759 0.431460 0.634034 0.056 Uiso 1 1 calc R . . . .
C25 C 0.4201(12) 0.3468(11) 0.6284(4) 0.049(5) Uani 1 1 d . . . . .
H25 H 0.377292 0.371513 0.634856 0.059 Uiso 1 1 calc R . . . .
C26 C 0.4176(10) 0.2729(11) 0.6191(5) 0.044(5) Uani 1 1 d . . . . .
H26 H 0.372373 0.248208 0.619337 0.052 Uiso 1 1 calc R . . . .
C27 C 0.3934(10) 0.1050(9) 0.6084(4) 0.030(4) Uani 1 1 d . . . . .
C28 C 0.3347(10) 0.1288(10) 0.5901(5) 0.040(5) Uani 1 1 d . . . . .
H28 H 0.341543 0.166569 0.574870 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2659(11) 0.0981(13) 0.5938(5) 0.056(6) Uani 1 1 d . . . . .
H29 H 0.226967 0.113840 0.580521 0.068 Uiso 1 1 calc R . . . .
C30 C 0.2547(12) 0.0449(14) 0.6167(5) 0.060(6) Uani 1 1 d . . . . .
H30 H 0.207661 0.025582 0.620297 0.072 Uiso 1 1 calc R . . . .
C31 C 0.3132(11) 0.0203(12) 0.6344(5) 0.048(5) Uani 1 1 d . . . . .
H31 H 0.306237 -0.017665 0.649557 0.058 Uiso 1 1 calc R . . . .
C32 C 0.3823(10) 0.0497(10) 0.6305(4) 0.040(5) Uani 1 1 d . . . . .
H32 H 0.421688 0.031811 0.642901 0.048 Uiso 1 1 calc R . . . .
C33 C 0.6721(11) 0.1467(13) 0.5209(5) 0.058(6) Uani 1 1 d . . . . .
H33A H 0.701552 0.153641 0.540568 0.070 Uiso 1 1 calc R . . . .
H33B H 0.705669 0.141582 0.502393 0.070 Uiso 1 1 calc R . . . .
C34 C 0.6251(12) 0.2129(11) 0.5157(5) 0.060(7) Uani 1 1 d . . . . .
H34A H 0.615296 0.218583 0.492375 0.072 Uiso 1 1 calc R . . . .
H34B H 0.651682 0.256424 0.523114 0.072 Uiso 1 1 calc R . . . .
C35 C 0.5516(11) 0.2075(10) 0.5343(4) 0.040(5) Uani 1 1 d . . . . .
H35 H 0.543877 0.246557 0.550639 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4891(11) 0.1830(9) 0.5197(4) 0.041(5) Uani 1 1 d . . . . .
H36 H 0.444539 0.207420 0.528126 0.049 Uiso 1 1 calc R . . . .
C37 C 0.4788(13) 0.1515(11) 0.4858(4) 0.052(5) Uani 1 1 d . . . . .
H37A H 0.475712 0.191625 0.470048 0.063 Uiso 1 1 calc R . . . .
H37B H 0.432563 0.124368 0.485063 0.063 Uiso 1 1 calc R . . . .
C38 C 0.5416(11) 0.1004(12) 0.4762(4) 0.057(6) Uani 1 1 d . . . . .
H38A H 0.524332 0.067010 0.459142 0.068 Uiso 1 1 calc R . . . .
H38B H 0.581463 0.129687 0.466995 0.068 Uiso 1 1 calc R . . . .
C39 C 0.5709(10) 0.0560(11) 0.5040(4) 0.041(4) Uani 1 1 d . . . . .
H39 H 0.565064 0.002502 0.501389 0.049 Uiso 1 1 calc R . . . .
C40 C 0.6275(10) 0.0764(12) 0.5243(4) 0.047(5) Uani 1 1 d . . . . .
H40 H 0.655833 0.034625 0.533114 0.056 Uiso 1 1 calc R . . . .
Ir1 Ir 0.52874(4) 0.10023(4) 0.55132(2) 0.02870(17) Uani 1 1 d . . . . .
N1 N 0.5407(7) 0.1063(7) 0.6282(3) 0.028(3) Uani 1 1 d . . . . .
N2 N 0.5240(7) -0.0039(7) 0.5740(3) 0.033(3) Uani 1 1 d . . . . .
P2 P 0.4837(2) 0.1407(2) 0.59990(9) 0.0273(9) Uani 1 1 d . . . . .
F15A F 0.8575(19) 0.704(2) 0.3392(9) 0.072(9) Uani 0.43(2) 1 d . U P B 2
F13A F 0.754(2) 0.7094(19) 0.3175(7) 0.069(9) Uani 0.43(2) 1 d . U P B 2
F14A F 0.784(2) 0.7878(16) 0.3516(8) 0.069(9) Uani 0.43(2) 1 d . U P B 2
F10A F 0.3984(18) 0.6715(16) 0.3064(10) 0.076(9) Uani 0.47(3) 1 d . U P A 2
F11A F 0.499(2) 0.6996(17) 0.2850(10) 0.081(10) Uani 0.47(3) 1 d . U P A 2
F12A F 0.485(2) 0.7224(17) 0.3327(8) 0.076(9) Uani 0.47(3) 1 d . U P A 2
F21A F 0.444(2) 0.6239(17) 0.5018(7) 0.082(9) Uani 0.51(2) 1 d . U P C 2
F20A F 0.5053(17) 0.6895(16) 0.4688(9) 0.074(9) Uani 0.51(2) 1 d . U P C 2
F19A F 0.3961(19) 0.6605(16) 0.4596(8) 0.081(9) Uani 0.51(2) 1 d . U P C 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
B1 C41 1.65(3) . ?
B1 C49 1.65(2) . ?
B1 C57 1.65(3) . ?
B1 C65 1.65(3) . ?
C41 C42 1.42(2) . ?
C41 C46 1.40(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.41(2) . ?
C43 C47 1.50(2) . ?
C44 C45 1.36(2) . ?
C45 C46 1.40(2) . ?
C45 C48 1.48(3) . ?
C47 F1 1.33(2) . ?
C47 F2 1.36(2) . ?
C47 F3 1.34(2) . ?
C48 F4 1.28(3) . ?
C48 F5 1.29(3) . ?
C48 F6 1.38(4) . ?
C49 C50 1.41(2) . ?
C49 C54 1.39(2) . ?
C50 C51 1.41(2) . ?
C51 C52 1.39(3) . ?
C51 C55 1.49(3) . ?
C52 C53 1.40(3) . ?
C53 C54 1.40(2) . ?
C53 C56 1.44(3) . ?
C55 F7 1.35(3) . ?
C55 F8 1.34(3) . ?
C55 F9 1.28(2) . ?
C56 F10 1.30(3) . ?
C56 F11 1.33(4) . ?
C56 F12 1.35(3) . ?
C56 F10A 1.33(4) . ?
C56 F11A 1.39(4) . ?
C56 F12A 1.30(4) . ?
C57 C58 1.41(2) . ?
C57 C62 1.41(2) . ?
C58 C59 1.42(2) . ?
C59 C60 1.40(2) . ?
C59 C63 1.47(2) . ?
C60 C61 1.42(2) . ?
C61 C62 1.38(2) . ?
C61 C64 1.52(3) . ?
C63 F13 1.27(3) . ?
C63 F14 1.37(3) . ?
C63 F15 1.36(3) . ?
C63 F15A 1.35(4) . ?
C63 F13A 1.42(4) . ?
C63 F14A 1.24(3) . ?
C64 F16 1.30(2) . ?
C64 F17 1.29(2) . ?
C64 F18 1.35(2) . ?
C65 C66 1.40(2) . ?
C65 C70 1.42(2) . ?
C66 C67 1.38(2) . ?
C67 C68 1.39(2) . ?
C67 C71 1.53(2) . ?
C68 C69 1.38(2) . ?
C69 C70 1.40(2) . ?
C69 C72 1.49(3) . ?
C71 F22 1.31(2) . ?
C71 F23 1.35(2) . ?
C71 F24 1.34(2) . ?
C72 F19 1.28(3) . ?
C72 F20 1.36(4) . ?
C72 F21 1.33(4) . ?
C72 F21A 1.29(3) . ?
C72 F20A 1.33(3) . ?
C72 F19A 1.38(4) . ?
C1 C2 1.39(2) . ?
C1 C6 1.39(2) . ?
C1 N1 1.454(18) . ?
C2 C3 1.39(3) . ?
C3 C4 1.36(3) . ?
C4 C5 1.39(3) . ?
C5 C6 1.40(3) . ?
C6 C7 1.54(3) . ?
C7 C8 1.54(3) . ?
C8 C9 1.53(2) . ?
C9 C10 1.50(2) . ?
C9 N1 1.52(2) . ?
C10 C11 1.41(2) . ?
C10 N2 1.39(2) . ?
C11 C12 1.40(3) . ?
C12 C13 1.38(3) . ?
C13 C14 1.39(2) . ?
C14 C15 1.51(2) . ?
C14 N2 1.35(2) . ?
C15 C16 1.54(2) . ?
C15 C20 1.57(2) . ?
C16 C17 1.51(3) . ?
C17 C18 1.52(3) . ?
C18 C19 1.53(3) . ?
C19 C20 1.55(3) . ?
C21 C22 1.43(2) . ?
C21 C26 1.37(2) . ?
C21 P2 1.808(15) . ?
C22 C23 1.37(3) . ?
C23 C24 1.40(3) . ?
C24 C25 1.38(3) . ?
C25 C26 1.42(3) . ?
C27 C28 1.39(2) . ?
C27 C32 1.39(2) . ?
C27 P2 1.827(18) . ?
C28 C29 1.40(3) . ?
C29 C30 1.38(3) . ?
C30 C31 1.38(3) . ?
C31 C32 1.40(3) . ?
C33 C34 1.51(3) . ?
C33 C40 1.54(3) . ?
C34 C35 1.56(3) . ?
C35 C36 1.38(3) . ?
C35 Ir1 2.145(17) . ?
C36 C37 1.53(2) . ?
C36 Ir1 2.142(15) . ?
C37 C38 1.55(3) . ?
C38 C39 1.51(3) . ?
C39 C40 1.39(2) . ?
C39 Ir1 2.263(16) . ?
C40 Ir1 2.185(19) . ?
Ir1 N2 2.142(13) . ?
Ir1 P2 2.303(4) . ?
N1 P2 1.698(13) . ?

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
C41 B1 C49 111.3(15) . . ?
C57 B1 C41 104.2(15) . . ?
C57 B1 C49 111.6(14) . . ?
C57 B1 C65 110.7(15) . . ?
C65 B1 C41 113.7(14) . . ?
C65 B1 C49 105.6(14) . . ?
C42 C41 B1 124.9(15) . . ?
C46 C41 B1 119.8(15) . . ?
C46 C41 C42 115.2(16) . . ?
C43 C42 C41 122.2(16) . . ?
C42 C43 C44 120.8(16) . . ?
C42 C43 C47 119.5(16) . . ?
C44 C43 C47 119.6(16) . . ?
C45 C44 C43 118.0(17) . . ?
C44 C45 C46 121.6(17) . . ?
C44 C45 C48 119.5(18) . . ?
C46 C45 C48 118.8(17) . . ?
C45 C46 C41 122.1(17) . . ?
F1 C47 C43 115.2(16) . . ?
F1 C47 F2 104.5(15) . . ?
F1 C47 F3 106.0(15) . . ?
F2 C47 C43 111.3(15) . . ?
F3 C47 C43 114.6(15) . . ?
F3 C47 F2 104.1(16) . . ?
F4 C48 C45 116(2) . . ?
F4 C48 F5 110(3) . . ?
F4 C48 F6 103(2) . . ?
F5 C48 C45 115(2) . . ?
F5 C48 F6 101(2) . . ?
F6 C48 C45 111(2) . . ?
C50 C49 B1 120.9(15) . . ?
C54 C49 B1 121.2(15) . . ?
C54 C49 C50 117.2(15) . . ?
C49 C50 C51 121.0(15) . . ?
C50 C51 C55 118.3(17) . . ?
C52 C51 C50 119.4(16) . . ?
C52 C51 C55 122.2(16) . . ?
C51 C52 C53 120.9(17) . . ?
C52 C53 C54 117.8(18) . . ?
C52 C53 C56 119.4(18) . . ?
C54 C53 C56 122.3(18) . . ?
C49 C54 C53 123.2(16) . . ?
F7 C55 C51 110.9(17) . . ?
F8 C55 C51 112.9(19) . . ?
F8 C55 F7 105.0(19) . . ?
F9 C55 C51 114.4(19) . . ?
F9 C55 F7 107(2) . . ?
F9 C55 F8 106(2) . . ?
F10 C56 C53 116(2) . . ?
F10 C56 F11 105(3) . . ?
F10 C56 F12 110(3) . . ?
F11 C56 C53 110(2) . . ?
F11 C56 F12 101(3) . . ?
F12 C56 C53 113(2) . . ?
F10A C56 C53 117(2) . . ?
F10A C56 F11A 102(3) . . ?
F11A C56 C53 111(2) . . ?
F12A C56 C53 116(2) . . ?
F12A C56 F10A 110(3) . . ?
F12A C56 F11A 98(3) . . ?
C58 C57 B1 124.1(16) . . ?
C58 C57 C62 114.6(16) . . ?
C62 C57 B1 121.1(15) . . ?
C57 C58 C59 122.9(16) . . ?
C58 C59 C63 120.8(16) . . ?
C60 C59 C58 119.8(16) . . ?
C60 C59 C63 119.4(17) . . ?
C59 C60 C61 118.5(17) . . ?
C60 C61 C64 117.0(16) . . ?
C62 C61 C60 119.9(17) . . ?
C62 C61 C64 123.1(16) . . ?
C61 C62 C57 124.3(17) . . ?
F13 C63 C59 113(2) . . ?
F13 C63 F14 108(2) . . ?
F13 C63 F15 107(2) . . ?
F14 C63 C59 110.0(18) . . ?
F15 C63 C59 113.9(18) . . ?
F15 C63 F14 104(2) . . ?
F15A C63 C59 112(2) . . ?
F15A C63 F13A 99(3) . . ?
F13A C63 C59 114.6(19) . . ?
F14A C63 C59 116(2) . . ?
F14A C63 F15A 110(3) . . ?
F14A C63 F13A 104(3) . . ?
F16 C64 C61 113.7(17) . . ?
F16 C64 F18 101.9(18) . . ?
F17 C64 C61 114.3(17) . . ?
F17 C64 F16 112(2) . . ?
F17 C64 F18 103.0(17) . . ?
F18 C64 C61 110.3(18) . . ?
C66 C65 B1 121.9(15) . . ?
C66 C65 C70 113.9(15) . . ?
C70 C65 B1 122.8(15) . . ?
C67 C66 C65 122.9(16) . . ?
C66 C67 C68 121.5(16) . . ?
C66 C67 C71 120.2(15) . . ?
C68 C67 C71 118.2(15) . . ?
C69 C68 C67 118.1(15) . . ?
C68 C69 C70 120.1(15) . . ?
C68 C69 C72 121.2(17) . . ?
C70 C69 C72 118.7(17) . . ?
C69 C70 C65 123.3(16) . . ?
F22 C71 C67 113.8(17) . . ?
F22 C71 F23 107.0(17) . . ?
F22 C71 F24 107.5(15) . . ?
F23 C71 C67 110.1(15) . . ?
F24 C71 C67 112.3(15) . . ?
F24 C71 F23 105.6(17) . . ?
F19 C72 C69 115(2) . . ?
F19 C72 F20 102(3) . . ?
F19 C72 F21 110(3) . . ?
F20 C72 C69 112(2) . . ?
F21 C72 C69 113(2) . . ?
F21 C72 F20 104(3) . . ?
F21A C72 C69 113(2) . . ?
F21A C72 F20A 111(3) . . ?
F21A C72 F19A 102(3) . . ?
F20A C72 C69 116(2) . . ?
F20A C72 F19A 103(3) . . ?
F19A C72 C69 110(2) . . ?
C2 C1 C6 120.4(15) . . ?
C2 C1 N1 120.0(14) . . ?
C6 C1 N1 119.5(15) . . ?
C1 C2 C3 119.7(18) . . ?
C4 C3 C2 120(2) . . ?
C3 C4 C5 121.0(18) . . ?
C4 C5 C6 119.6(19) . . ?
C1 C6 C5 119.0(19) . . ?
C1 C6 C7 118.9(16) . . ?
C5 C6 C7 121.9(18) . . ?
C8 C7 C6 107.3(16) . . ?
C9 C8 C7 106.9(16) . . ?
C10 C9 C8 114.7(14) . . ?
C10 C9 N1 107.7(14) . . ?
N1 C9 C8 112.5(13) . . ?
C11 C10 C9 122.4(15) . . ?
N2 C10 C9 117.2(14) . . ?
N2 C10 C11 120.1(16) . . ?
C12 C11 C10 118.9(17) . . ?
C13 C12 C11 120.0(18) . . ?
C12 C13 C14 119.8(19) . . ?
C13 C14 C15 120.4(17) . . ?
N2 C14 C13 121.5(17) . . ?
N2 C14 C15 118.1(16) . . ?
C14 C15 C16 112.4(16) . . ?
C14 C15 C20 112.7(15) . . ?
C16 C15 C20 109.4(15) . . ?
C17 C16 C15 111.8(16) . . ?
C16 C17 C18 113(2) . . ?
C17 C18 C19 110.9(17) . . ?
C18 C19 C20 112.8(18) . . ?
C19 C20 C15 109.2(15) . . ?
C22 C21 P2 115.0(12) . . ?
C26 C21 C22 118.9(15) . . ?
C26 C21 P2 126.0(14) . . ?
C23 C22 C21 118.8(17) . . ?
C22 C23 C24 121.9(19) . . ?
C25 C24 C23 120.1(17) . . ?
C24 C25 C26 118.5(18) . . ?
C21 C26 C25 121.7(18) . . ?
C28 C27 P2 119.4(13) . . ?
C32 C27 C28 118.4(16) . . ?
C32 C27 P2 121.9(14) . . ?
C27 C28 C29 121.3(18) . . ?
C30 C29 C28 120(2) . . ?
C31 C30 C29 119(2) . . ?
C30 C31 C32 122(2) . . ?
C27 C32 C31 119.9(18) . . ?
C34 C33 C40 112.8(17) . . ?
C33 C34 C35 112.1(16) . . ?
C34 C35 Ir1 113.1(13) . . ?
C36 C35 C34 122.2(16) . . ?
C36 C35 Ir1 71.1(10) . . ?
C35 C36 C37 129.0(19) . . ?
C35 C36 Ir1 71.4(10) . . ?
C37 C36 Ir1 109.4(12) . . ?
C36 C37 C38 112.1(17) . . ?
C39 C38 C37 113.6(15) . . ?
C38 C39 Ir1 110.0(12) . . ?
C40 C39 C38 125.6(19) . . ?
C40 C39 Ir1 68.7(10) . . ?
C33 C40 Ir1 108.8(13) . . ?
C39 C40 C33 124.8(19) . . ?
C39 C40 Ir1 74.8(11) . . ?
C35 Ir1 C39 88.8(7) . . ?
C35 Ir1 C40 81.5(8) . . ?
C35 Ir1 P2 93.4(5) . . ?
C36 Ir1 C35 37.5(7) . . ?
C36 Ir1 C39 81.1(7) . . ?
C36 Ir1 C40 96.6(8) . . ?
C36 Ir1 N2 153.5(7) . . ?
C36 Ir1 P2 100.4(5) . . ?
C39 Ir1 P2 177.7(5) . . ?
C40 Ir1 C39 36.5(6) . . ?
C40 Ir1 P2 144.6(5) . . ?
N2 Ir1 C35 168.9(7) . . ?
N2 Ir1 C39 94.1(6) . . ?
N2 Ir1 C40 94.5(7) . . ?
N2 Ir1 P2 83.8(4) . . ?
C1 N1 C9 118.2(13) . . ?
C1 N1 P2 122.1(11) . . ?
C9 N1 P2 116.1(9) . . ?
C10 N2 Ir1 116.6(11) . . ?
C14 N2 C10 119.5(14) . . ?
C14 N2 Ir1 123.4(12) . . ?
C21 P2 C27 105.1(8) . . ?
C21 P2 Ir1 122.2(5) . . ?
C27 P2 Ir1 112.4(5) . . ?
N1 P2 C21 103.8(7) . . ?
N1 P2 C27 107.2(7) . . ?
N1 P2 Ir1 105.0(5) . . ?

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
B1 C41 C42 C43 -179.2(17) . . . . ?
B1 C41 C46 C45 178.2(17) . . . . ?
B1 C49 C50 C51 172.7(15) . . . . ?
B1 C49 C54 C53 -175.3(16) . . . . ?
B1 C57 C58 C59 -175.4(16) . . . . ?
B1 C57 C62 C61 175.7(17) . . . . ?
B1 C65 C66 C67 -171.9(15) . . . . ?
B1 C65 C70 C69 170.5(16) . . . . ?
C41 B1 C49 C50 29(2) . . . . ?
C41 B1 C49 C54 -160.6(14) . . . . ?
C41 B1 C57 C58 95.5(19) . . . . ?
C41 B1 C57 C62 -78(2) . . . . ?
C41 B1 C65 C66 -45(2) . . . . ?
C41 B1 C65 C70 149.3(16) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C41 C42 C43 C47 -177.7(16) . . . . ?
C42 C41 C46 C45 1(3) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C42 C43 C47 F1 -38(3) . . . . ?
C42 C43 C47 F2 81(2) . . . . ?
C42 C43 C47 F3 -161.7(17) . . . . ?
C43 C44 C45 C46 -2(3) . . . . ?
C43 C44 C45 C48 176(2) . . . . ?
C44 C43 C47 F1 142.7(18) . . . . ?
C44 C43 C47 F2 -99(2) . . . . ?
C44 C43 C47 F3 19(3) . . . . ?
C44 C45 C46 C41 1(3) . . . . ?
C44 C45 C48 F4 17(4) . . . . ?
C44 C45 C48 F5 147(2) . . . . ?
C44 C45 C48 F6 -100(3) . . . . ?
C46 C41 C42 C43 -2(3) . . . . ?
C46 C45 C48 F4 -164(2) . . . . ?
C46 C45 C48 F5 -34(4) . . . . ?
C46 C45 C48 F6 79(3) . . . . ?
C47 C43 C44 C45 179.9(17) . . . . ?
C48 C45 C46 C41 -177(2) . . . . ?
C49 B1 C41 C42 -138.5(17) . . . . ?
C49 B1 C41 C46 45(2) . . . . ?
C49 B1 C57 C58 -25(2) . . . . ?
C49 B1 C57 C62 161.6(16) . . . . ?
C49 B1 C65 C66 77.4(19) . . . . ?
C49 B1 C65 C70 -88.4(19) . . . . ?
C49 C50 C51 C52 -2(3) . . . . ?
C49 C50 C51 C55 -179.1(16) . . . . ?
C50 C49 C54 C53 -5(2) . . . . ?
C50 C51 C52 C53 5(3) . . . . ?
C50 C51 C55 F7 61(2) . . . . ?
C50 C51 C55 F8 -57(3) . . . . ?
C50 C51 C55 F9 -178(2) . . . . ?
C51 C52 C53 C54 -7(3) . . . . ?
C51 C52 C53 C56 -180(2) . . . . ?
C52 C51 C55 F7 -116(2) . . . . ?
C52 C51 C55 F8 127(2) . . . . ?
C52 C51 C55 F9 6(3) . . . . ?
C52 C53 C54 C49 7(3) . . . . ?
C52 C53 C56 F10 -9(4) . . . . ?
C52 C53 C56 F11 -128(3) . . . . ?
C52 C53 C56 F12 120(3) . . . . ?
C52 C53 C56 F10A 40(4) . . . . ?
C52 C53 C56 F11A -76(3) . . . . ?
C52 C53 C56 F12A 172(3) . . . . ?
C54 C49 C50 C51 2(2) . . . . ?
C54 C53 C56 F10 179(3) . . . . ?
C54 C53 C56 F11 60(3) . . . . ?
C54 C53 C56 F12 -52(3) . . . . ?
C54 C53 C56 F10A -132(3) . . . . ?
C54 C53 C56 F11A 112(3) . . . . ?
C54 C53 C56 F12A 0(4) . . . . ?
C55 C51 C52 C53 -178.3(19) . . . . ?
C56 C53 C54 C49 179.5(19) . . . . ?
C57 B1 C41 C42 101.1(18) . . . . ?
C57 B1 C41 C46 -75.7(19) . . . . ?
C57 B1 C49 C50 145.1(15) . . . . ?
C57 B1 C49 C54 -45(2) . . . . ?
C57 B1 C65 C66 -161.7(15) . . . . ?
C57 B1 C65 C70 33(2) . . . . ?
C57 C58 C59 C60 0(3) . . . . ?
C57 C58 C59 C63 179.7(17) . . . . ?
C58 C57 C62 C61 1(3) . . . . ?
C58 C59 C60 C61 1(3) . . . . ?
C58 C59 C63 F13 -51(3) . . . . ?
C58 C59 C63 F14 71(3) . . . . ?
C58 C59 C63 F15 -173(2) . . . . ?
C58 C59 C63 F15A -108(3) . . . . ?
C58 C59 C63 F13A 4(3) . . . . ?
C58 C59 C63 F14A 125(3) . . . . ?
C59 C60 C61 C62 -1(3) . . . . ?
C59 C60 C61 C64 177.0(17) . . . . ?
C60 C59 C63 F13 129(3) . . . . ?
C60 C59 C63 F14 -109(2) . . . . ?
C60 C59 C63 F15 7(3) . . . . ?
C60 C59 C63 F15A 72(3) . . . . ?
C60 C59 C63 F13A -176(2) . . . . ?
C60 C59 C63 F14A -55(3) . . . . ?
C60 C61 C62 C57 0(3) . . . . ?
C60 C61 C64 F16 -176(2) . . . . ?
C60 C61 C64 F17 54(3) . . . . ?
C60 C61 C64 F18 -62(2) . . . . ?
C62 C57 C58 C59 -1(3) . . . . ?
C62 C61 C64 F16 2(3) . . . . ?
C62 C61 C64 F17 -129(2) . . . . ?
C62 C61 C64 F18 116(2) . . . . ?
C63 C59 C60 C61 -178.5(17) . . . . ?
C64 C61 C62 C57 -178.1(18) . . . . ?
C65 B1 C41 C42 -19(2) . . . . ?
C65 B1 C41 C46 163.7(16) . . . . ?
C65 B1 C49 C50 -94.5(17) . . . . ?
C65 B1 C49 C54 75.6(19) . . . . ?
C65 B1 C57 C58 -142.0(17) . . . . ?
C65 B1 C57 C62 44(2) . . . . ?
C65 C66 C67 C68 5(3) . . . . ?
C65 C66 C67 C71 -178.2(16) . . . . ?
C66 C65 C70 C69 4(2) . . . . ?
C66 C67 C68 C69 -3(3) . . . . ?
C66 C67 C71 F22 -143.1(17) . . . . ?
C66 C67 C71 F23 97(2) . . . . ?
C66 C67 C71 F24 -21(2) . . . . ?
C67 C68 C69 C70 2(3) . . . . ?
C67 C68 C69 C72 -178.9(18) . . . . ?
C68 C67 C71 F22 34(2) . . . . ?
C68 C67 C71 F23 -86(2) . . . . ?
C68 C67 C71 F24 156.6(16) . . . . ?
C68 C69 C70 C65 -2(3) . . . . ?
C68 C69 C72 F19 -134(3) . . . . ?
C68 C69 C72 F20 109(3) . . . . ?
C68 C69 C72 F21 -7(4) . . . . ?
C68 C69 C72 F21A 41(4) . . . . ?
C68 C69 C72 F20A 171(3) . . . . ?
C68 C69 C72 F19A -72(3) . . . . ?
C70 C65 C66 C67 -5(2) . . . . ?
C70 C69 C72 F19 45(4) . . . . ?
C70 C69 C72 F20 -71(3) . . . . ?
C70 C69 C72 F21 173(3) . . . . ?
C70 C69 C72 F21A -140(3) . . . . ?
C70 C69 C72 F20A -10(4) . . . . ?
C70 C69 C72 F19A 107(3) . . . . ?
C71 C67 C68 C69 180.0(16) . . . . ?
C72 C69 C70 C65 178.3(18) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C1 C6 C7 C8 -36(2) . . . . ?
C1 N1 P2 C21 23.4(13) . . . . ?
C1 N1 P2 C27 -87.5(12) . . . . ?
C1 N1 P2 Ir1 152.7(10) . . . . ?
C2 C1 C6 C5 0(3) . . . . ?
C2 C1 C6 C7 174.2(16) . . . . ?
C2 C1 N1 C9 -159.0(14) . . . . ?
C2 C1 N1 P2 42.9(19) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C3 C4 C5 C6 9(3) . . . . ?
C4 C5 C6 C1 -6(3) . . . . ?
C4 C5 C6 C7 180(2) . . . . ?
C5 C6 C7 C8 137.8(19) . . . . ?
C6 C1 C2 C3 4(3) . . . . ?
C6 C1 N1 C9 25(2) . . . . ?
C6 C1 N1 P2 -133.5(15) . . . . ?
C6 C7 C8 C9 65.8(18) . . . . ?
C7 C8 C9 C10 -176.3(15) . . . . ?
C7 C8 C9 N1 -52.8(19) . . . . ?
C8 C9 C10 C11 24(2) . . . . ?
C8 C9 C10 N2 -161.9(15) . . . . ?
C8 C9 N1 C1 8(2) . . . . ?
C8 C9 N1 P2 167.8(12) . . . . ?
C9 C10 C11 C12 173.4(16) . . . . ?
C9 C10 N2 C14 -170.4(15) . . . . ?
C9 C10 N2 Ir1 2.0(18) . . . . ?
C9 N1 P2 C21 -135.1(12) . . . . ?
C9 N1 P2 C27 114.0(11) . . . . ?
C9 N1 P2 Ir1 -5.7(12) . . . . ?
C10 C9 N1 C1 135.8(14) . . . . ?
C10 C9 N1 P2 -64.9(14) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C11 C10 N2 C14 4(2) . . . . ?
C11 C10 N2 Ir1 176.3(13) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C12 C13 C14 C15 -175.2(17) . . . . ?
C12 C13 C14 N2 4(3) . . . . ?
C13 C14 C15 C16 65(2) . . . . ?
C13 C14 C15 C20 -59(2) . . . . ?
C13 C14 N2 C10 -5(2) . . . . ?
C13 C14 N2 Ir1 -177.3(13) . . . . ?
C14 C15 C16 C17 176.2(17) . . . . ?
C14 C15 C20 C19 -177.0(16) . . . . ?
C15 C14 N2 C10 173.5(15) . . . . ?
C15 C14 N2 Ir1 2(2) . . . . ?
C15 C16 C17 C18 56(3) . . . . ?
C16 C15 C20 C19 57(2) . . . . ?
C16 C17 C18 C19 -53(3) . . . . ?
C17 C18 C19 C20 53(3) . . . . ?
C18 C19 C20 C15 -56(2) . . . . ?
C20 C15 C16 C17 -58(2) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C21 C26 C25 0(3) . . . . ?
C22 C21 P2 C27 171.3(12) . . . . ?
C22 C21 P2 Ir1 -59.1(14) . . . . ?
C22 C21 P2 N1 58.9(13) . . . . ?
C22 C23 C24 C25 -1(3) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C21 0(3) . . . . ?
C26 C21 C22 C23 -1(2) . . . . ?
C26 C21 P2 C27 -4.9(18) . . . . ?
C26 C21 P2 Ir1 124.6(15) . . . . ?
C26 C21 P2 N1 -117.4(16) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C28 C27 C32 C31 -1(2) . . . . ?
C28 C27 P2 C21 65.4(14) . . . . ?
C28 C27 P2 Ir1 -69.7(14) . . . . ?
C28 C27 P2 N1 175.4(13) . . . . ?
C28 C29 C30 C31 -4(3) . . . . ?
C29 C30 C31 C32 3(3) . . . . ?
C30 C31 C32 C27 0(3) . . . . ?
C32 C27 C28 C29 0(3) . . . . ?
C32 C27 P2 C21 -120.9(14) . . . . ?
C32 C27 P2 Ir1 104.0(13) . . . . ?
C32 C27 P2 N1 -10.9(15) . . . . ?
C33 C34 C35 C36 -96(2) . . . . ?
C33 C34 C35 Ir1 -14(2) . . . . ?
C34 C33 C40 C39 47(2) . . . . ?
C34 C33 C40 Ir1 -37.4(19) . . . . ?
C34 C35 C36 C37 6(3) . . . . ?
C34 C35 C36 Ir1 105.9(17) . . . . ?
C35 C36 C37 C38 40(3) . . . . ?
C36 C37 C38 C39 36(3) . . . . ?
C37 C38 C39 C40 -91(2) . . . . ?
C37 C38 C39 Ir1 -13(2) . . . . ?
C38 C39 C40 C33 -3(3) . . . . ?
C38 C39 C40 Ir1 99.9(18) . . . . ?
C40 C33 C34 C35 34(2) . . . . ?
Ir1 C35 C36 C37 -100.2(18) . . . . ?
Ir1 C36 C37 C38 -41(2) . . . . ?
Ir1 C39 C40 C33 -102.6(19) . . . . ?
N1 C1 C2 C3 -172.4(16) . . . . ?
N1 C1 C6 C5 176.5(16) . . . . ?
N1 C1 C6 C7 -9(2) . . . . ?
N1 C9 C10 C11 -102.1(18) . . . . ?
N1 C9 C10 N2 72.0(17) . . . . ?
N2 C10 C11 C12 -1(3) . . . . ?
N2 C14 C15 C16 -113.7(18) . . . . ?
N2 C14 C15 C20 122.0(17) . . . . ?
P2 C21 C22 C23 -177.4(13) . . . . ?
P2 C21 C26 C25 176.0(14) . . . . ?
P2 C27 C28 C29 174.1(14) . . . . ?
P2 C27 C32 C31 -175.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
