# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_Complex_1a
_database_code_depnum_ccdc_archive 'CCDC 1940387'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-03-20
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C29 H36 Cl Ir O P, F6 P'
_chemical_formula_sum            'C29 H36 Cl F6 Ir O P2'
_chemical_formula_weight         804.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.83(2)
_cell_length_b                   10.250(13)
_cell_length_c                   16.89(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3088(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3536
_cell_measurement_temperature    180
_cell_measurement_theta_max      22.450
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    4.572
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1602 before and 0.1065 after correction.
The Ratio of minimum to maximum transmission is 0.5244.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19807
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.987
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                3849
_reflns_number_total             5661
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         1.056
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Flack x determined using 1401 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.085(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      0.934
_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)+(0.0397P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C)
;
_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
C1 C 0.6377(8) 0.4261(12) 0.448(2) 0.037(3) Uani 1 1 d . U . . .
C2 C 0.5809(9) 0.3433(15) 0.4129(10) 0.039(4) Uani 1 1 d . . . . .
H2 H 0.573135 0.354380 0.357623 0.047 Uiso 1 1 calc R . . . .
C3 C 0.5374(7) 0.2519(11) 0.4487(15) 0.031(3) Uani 1 1 d . . . . .
C4 C 0.5308(10) 0.2082(15) 0.5309(10) 0.040(4) Uani 1 1 d . . . . .
C5 C 0.5738(11) 0.2375(16) 0.5984(9) 0.043(4) Uani 1 1 d . . . . .
H5 H 0.616741 0.291939 0.594050 0.052 Uiso 1 1 calc R . . . .
C6 C 0.5535(14) 0.187(2) 0.6703(11) 0.070(7) Uani 1 1 d . . . . .
H6 H 0.582708 0.205674 0.715976 0.084 Uiso 1 1 calc R . . . .
C7 C 0.4894(13) 0.107(2) 0.6767(12) 0.063(6) Uani 1 1 d . . . . .
H7 H 0.475844 0.072189 0.726694 0.076 Uiso 1 1 calc R . . . .
C8 C 0.4462(12) 0.0802(17) 0.6111(12) 0.052(5) Uani 1 1 d . . . . .
H8 H 0.401761 0.029655 0.615951 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4684(10) 0.1272(16) 0.5387(12) 0.043(4) Uani 1 1 d . . . . .
C10 C 0.4342(9) 0.1069(14) 0.4593(17) 0.044(5) Uani 1 1 d . . . . .
C11 C 0.4758(10) 0.1824(17) 0.4044(11) 0.042(4) Uani 1 1 d . . . . .
C12 C 0.4594(11) 0.1802(18) 0.3255(12) 0.049(5) Uani 1 1 d . . . . .
H12 H 0.488353 0.228485 0.288548 0.058 Uiso 1 1 calc R . . . .
C13 C 0.3971(12) 0.103(2) 0.3005(15) 0.069(6) Uani 1 1 d . . . . .
H13 H 0.384081 0.100420 0.246002 0.083 Uiso 1 1 calc R . . . .
C14 C 0.3561(12) 0.0322(19) 0.3533(17) 0.071(7) Uani 1 1 d . . . . .
H14 H 0.315000 -0.018456 0.334990 0.085 Uiso 1 1 calc R . . . .
C15 C 0.3739(9) 0.0330(16) 0.436(2) 0.060(7) Uani 1 1 d . . . . .
H15 H 0.345109 -0.015681 0.472584 0.072 Uiso 1 1 calc R . . . .
C16 C 0.7200(10) 0.2391(15) 0.4694(11) 0.053(6) Uani 1 1 d . . . . .
H16A H 0.706300 0.211593 0.415755 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.692974 0.185535 0.508095 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.774090 0.228350 0.476993 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.6729(12) 0.825(2) 0.4129(13) 0.046(5) Uani 1 1 d . . . . .
C18 C 0.7031(10) 0.7243(15) 0.3579(10) 0.044(4) Uani 1 1 d . . . . .
C19 C 0.7516(13) 0.647(2) 0.4047(16) 0.044(6) Uani 1 1 d . . . . .
C20 C 0.7484(13) 0.680(3) 0.4872(14) 0.045(6) Uani 1 1 d . . . . .
C21 C 0.7005(11) 0.8016(18) 0.4882(12) 0.040(5) Uani 1 1 d . U . . .
C22 C 0.6213(13) 0.931(2) 0.3865(15) 0.080(8) Uani 1 1 d . . . . .
H22A H 0.573348 0.892726 0.370103 0.120 Uiso 1 1 calc GR . . . .
H22B H 0.643800 0.977458 0.341819 0.120 Uiso 1 1 calc GR . . . .
H22C H 0.612863 0.991714 0.430325 0.120 Uiso 1 1 calc GR . . . .
C23 C 0.6916(15) 0.722(2) 0.2698(12) 0.081(7) Uani 1 1 d . . . . .
H23A H 0.705812 0.635681 0.249206 0.122 Uiso 1 1 calc GR . . . .
H23B H 0.722871 0.788799 0.244983 0.122 Uiso 1 1 calc GR . . . .
H23C H 0.638778 0.738519 0.257762 0.122 Uiso 1 1 calc GR . . . .
C24 C 0.8059(12) 0.542(2) 0.3722(12) 0.063(6) Uani 1 1 d . . . . .
H24A H 0.823071 0.486150 0.415792 0.095 Uiso 1 1 calc GR . . . .
H24B H 0.849146 0.584204 0.347404 0.095 Uiso 1 1 calc GR . . . .
H24C H 0.779739 0.488189 0.332842 0.095 Uiso 1 1 calc GR . . . .
C25 C 0.7950(11) 0.6318(18) 0.5527(12) 0.053(5) Uani 1 1 d . . . . .
H25A H 0.771153 0.653519 0.603244 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.844665 0.672570 0.550151 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.800261 0.536936 0.548235 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.6956(11) 0.8903(16) 0.5599(12) 0.054(5) Uani 1 1 d . . . . .
H26A H 0.673259 0.973784 0.544411 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.746026 0.905351 0.581150 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.664379 0.849005 0.600571 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.5083(17) 0.786(2) 0.5638(18) 0.107(9) Uani 1 1 d . U . . .
H27A H 0.547206 0.852287 0.570836 0.161 Uiso 1 1 calc GR . . . .
H27B H 0.474514 0.786628 0.609550 0.161 Uiso 1 1 calc GR . . . .
H27C H 0.479603 0.804756 0.515610 0.161 Uiso 1 1 calc GR . . . .
C28 C 0.5909(16) 0.597(2) 0.6503(13) 0.096(9) Uani 1 1 d . . . . .
H28A H 0.595261 0.502471 0.658404 0.144 Uiso 1 1 calc GR . . . .
H28B H 0.558423 0.634098 0.691314 0.144 Uiso 1 1 calc GR . . . .
H28C H 0.640690 0.636869 0.653500 0.144 Uiso 1 1 calc GR . . . .
C29 C 0.4700(11) 0.5249(19) 0.5511(16) 0.083(7) Uani 1 1 d . . . . .
H29A H 0.448063 0.528779 0.497991 0.124 Uiso 1 1 calc GR . . . .
H29B H 0.433059 0.554870 0.590040 0.124 Uiso 1 1 calc GR . . . .
H29C H 0.484504 0.434862 0.563160 0.124 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.5243(4) 0.6223(6) 0.3678(4) 0.078(2) Uani 1 1 d . . . . .
Ir1 Ir 0.63441(3) 0.62054(4) 0.44947(8) 0.03504(19) Uani 1 1 d . . . . .
O1 O 0.6998(6) 0.3763(10) 0.4804(6) 0.037(3) Uani 1 1 d . . . . .
P1 P 0.5513(4) 0.6279(5) 0.5551(4) 0.0583(18) Uani 1 1 d . . . . .
F1 F 0.7388(11) 0.3386(17) 0.6716(10) 0.127(6) Uani 1 1 d . . . . .
F2 F 0.7732(14) 0.252(2) 0.7880(9) 0.183(10) Uani 1 1 d . . . . .
F3 F 0.8665(10) 0.158(2) 0.7313(13) 0.144(7) Uani 1 1 d . . . . .
F4 F 0.8315(12) 0.239(2) 0.6182(10) 0.158(7) Uani 1 1 d . U . . .
F5 F 0.8512(13) 0.363(2) 0.7215(17) 0.180(10) Uani 1 1 d . U . . .
F6 F 0.749(2) 0.1303(16) 0.6793(18) 0.163(11) Uani 1 1 d . . . . .
P2 P 0.8009(3) 0.2460(5) 0.7030(3) 0.0516(12) 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
C1 C2 1.45(3) . ?
C1 Ir1 1.994(12) . ?
C1 O1 1.34(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C3 C4 1.46(3) . ?
C3 C11 1.51(2) . ?
C4 C5 1.41(2) . ?
C4 C9 1.39(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.41(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.38(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.37(3) . ?
C9 C10 1.49(3) . ?
C10 C11 1.42(3) . ?
C10 C15 1.38(2) . ?
C11 C12 1.36(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.43(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.43(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 O1 1.463(18) . ?
C17 C18 1.49(3) . ?
C17 C21 1.38(2) . ?
C17 C22 1.49(3) . ?
C17 Ir1 2.29(2) . ?
C18 C19 1.42(3) . ?
C18 C23 1.50(3) . ?
C18 Ir1 2.242(17) . ?
C19 C20 1.44(2) . ?
C19 C24 1.55(3) . ?
C19 Ir1 2.24(2) . ?
C20 C21 1.51(3) . ?
C20 C25 1.47(3) . ?
C20 Ir1 2.22(2) . ?
C21 C26 1.52(3) . ?
C21 Ir1 2.294(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 P1 1.80(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 P1 1.78(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 P1 1.79(2) . ?
Cl1 Ir1 2.400(7) . ?
Ir1 P1 2.322(7) . ?
F1 P2 1.552(16) . ?
F2 P2 1.520(15) . ?
F3 P2 1.553(16) . ?
F4 P2 1.534(17) . ?
F5 P2 1.527(19) . ?
F6 P2 1.56(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ir1 124.7(13) . . ?
O1 C1 C2 121.5(12) . . ?
O1 C1 Ir1 113.8(12) . . ?
C1 C2 H2 115.9 . . ?
C3 C2 C1 128(2) . . ?
C3 C2 H2 115.9 . . ?
C2 C3 C4 132.8(16) . . ?
C2 C3 C11 121(2) . . ?
C4 C3 C11 105.5(14) . . ?
C5 C4 C3 131.3(15) . . ?
C9 C4 C3 109.6(16) . . ?
C9 C4 C5 119.1(17) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(19) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(18) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C10 109.0(18) . . ?
C8 C9 C4 121.5(19) . . ?
C8 C9 C10 129.5(19) . . ?
C11 C10 C9 107.4(16) . . ?
C15 C10 C9 131(2) . . ?
C15 C10 C11 121(3) . . ?
C10 C11 C3 108.3(17) . . ?
C12 C11 C3 130.4(18) . . ?
C12 C11 C10 121.2(18) . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 118(2) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121(2) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(18) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 117(2) . . ?
C10 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
C18 C17 C22 122.7(18) . . ?
C18 C17 Ir1 69.1(10) . . ?
C21 C17 C18 109.0(17) . . ?
C21 C17 C22 128(2) . . ?
C21 C17 Ir1 72.6(14) . . ?
C22 C17 Ir1 124.2(15) . . ?
C17 C18 C23 125.6(17) . . ?
C17 C18 Ir1 72.5(11) . . ?
C19 C18 C17 105.0(17) . . ?
C19 C18 C23 128.8(19) . . ?
C19 C18 Ir1 71.5(11) . . ?
C23 C18 Ir1 126.9(14) . . ?
C18 C19 C20 113(2) . . ?
C18 C19 C24 125(2) . . ?
C18 C19 Ir1 71.7(12) . . ?
C20 C19 C24 122(2) . . ?
C20 C19 Ir1 70.4(15) . . ?
C24 C19 Ir1 128.2(16) . . ?
C19 C20 C21 103(2) . . ?
C19 C20 C25 129(3) . . ?
C19 C20 Ir1 72.0(15) . . ?
C21 C20 Ir1 73.3(12) . . ?
C25 C20 C21 126(2) . . ?
C25 C20 Ir1 129.8(16) . . ?
C17 C21 C20 109.4(18) . . ?
C17 C21 C26 127.6(19) . . ?
C17 C21 Ir1 72.2(14) . . ?
C20 C21 C26 122.4(18) . . ?
C20 C21 Ir1 67.8(11) . . ?
C26 C21 Ir1 133.1(14) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C28 H28A 109.5 . . ?
P1 C28 H28B 109.5 . . ?
P1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P1 C29 H29A 109.5 . . ?
P1 C29 H29B 109.5 . . ?
P1 C29 H29C 109.5 . . ?
C1 Ir1 C17 154.6(9) . . ?
C1 Ir1 C18 116.8(9) . . ?
C1 Ir1 C19 95.2(8) . . ?
C1 Ir1 C20 104.7(9) . . ?
C1 Ir1 C21 142.8(8) . . ?
C1 Ir1 Cl1 91.5(7) . . ?
C1 Ir1 P1 93.4(8) . . ?
C17 Ir1 C21 35.2(6) . . ?
C17 Ir1 Cl1 94.8(5) . . ?
C17 Ir1 P1 111.7(6) . . ?
C18 Ir1 C17 38.3(7) . . ?
C18 Ir1 C21 62.1(6) . . ?
C18 Ir1 Cl1 92.7(5) . . ?
C18 Ir1 P1 149.8(5) . . ?
C19 Ir1 C17 61.2(8) . . ?
C19 Ir1 C18 36.8(8) . . ?
C19 Ir1 C21 61.2(8) . . ?
C19 Ir1 Cl1 124.7(7) . . ?
C19 Ir1 P1 148.4(7) . . ?
C20 Ir1 C17 63.2(8) . . ?
C20 Ir1 C18 64.3(8) . . ?
C20 Ir1 C19 37.6(6) . . ?
C20 Ir1 C21 39.0(8) . . ?
C20 Ir1 Cl1 156.0(7) . . ?
C20 Ir1 P1 110.8(7) . . ?
C21 Ir1 Cl1 125.4(5) . . ?
C21 Ir1 P1 94.7(5) . . ?
P1 Ir1 Cl1 85.4(3) . . ?
C1 O1 C16 121.3(13) . . ?
C27 P1 Ir1 111.4(9) . . ?
C28 P1 C27 104.9(14) . . ?
C28 P1 C29 104.4(12) . . ?
C28 P1 Ir1 115.7(9) . . ?
C29 P1 C27 100.9(12) . . ?
C29 P1 Ir1 117.9(9) . . ?
F1 P2 F3 176.5(13) . . ?
F1 P2 F6 87.3(14) . . ?
F2 P2 F1 93.9(12) . . ?
F2 P2 F3 88.6(12) . . ?
F2 P2 F4 178.0(12) . . ?
F2 P2 F5 88.1(16) . . ?
F2 P2 F6 94.6(17) . . ?
F3 P2 F6 94.8(14) . . ?
F4 P2 F1 87.9(11) . . ?
F4 P2 F3 89.5(12) . . ?
F4 P2 F6 86.3(15) . . ?
F5 P2 F1 90.6(11) . . ?
F5 P2 F3 87.1(12) . . ?
F5 P2 F4 91.2(15) . . ?
F5 P2 F6 176.7(15) . . ?

_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_Complex_5
_database_code_depnum_ccdc_archive 'CCDC 1940392'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-03-19
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C37 H39 Ir O P, C H2 Cl2, F6 P'
_chemical_formula_sum            'C38 H41 Cl2 F6 Ir O P2'
_chemical_formula_weight         952.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.171(3)
_cell_length_b                   12.370(3)
_cell_length_c                   13.038(3)
_cell_angle_alpha                101.716(3)
_cell_angle_beta                 97.857(3)
_cell_angle_gamma                96.454(3)
_cell_volume                     1884.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    170
_cell_measurement_theta_max      23.880
_cell_measurement_theta_min      2.228
_shelx_estimated_absorpt_T_max   0.515
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.6661.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14925
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.695
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6295
_reflns_number_total             7779
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         2.991
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7779
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.046
_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)+(0.0890P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1580
_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. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(F6) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C38) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C27) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_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
C1 C 0.2357(6) 0.8517(6) 0.2955(6) 0.0354(15) Uani 1 1 d . . . . .
C2 C 0.1932(7) 0.8031(6) 0.3767(6) 0.0402(16) Uani 1 1 d . . . . .
H2 H 0.164364 0.849205 0.431278 0.048 Uiso 1 1 calc R . . . .
C3 C 0.1935(6) 0.6933(6) 0.3773(6) 0.0352(15) Uani 1 1 d . . . . .
C4 C 0.2237(6) 0.6110(6) 0.2959(6) 0.0366(15) Uani 1 1 d . . . . .
C5 C 0.2630(6) 0.6282(6) 0.2028(6) 0.0350(15) Uani 1 1 d . . . . .
C6 C 0.2723(6) 0.5302(7) 0.1337(6) 0.0421(17) Uani 1 1 d . . . . .
H6 H 0.301528 0.536015 0.070749 0.051 Uiso 1 1 calc R . . . .
C7 C 0.2412(6) 0.4201(6) 0.1498(6) 0.0395(16) Uani 1 1 d . . . . .
C8 C 0.2456(7) 0.3272(7) 0.0716(7) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.276452 0.336434 0.010285 0.060 Uiso 1 1 calc R . . . .
C9 C 0.2067(7) 0.2236(7) 0.0811(7) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.212936 0.160648 0.027844 0.061 Uiso 1 1 calc R . . . .
C10 C 0.1574(7) 0.2087(7) 0.1687(7) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.126471 0.136169 0.173409 0.061 Uiso 1 1 calc R . . . .
C11 C 0.1540(7) 0.3002(6) 0.2486(6) 0.0426(17) Uani 1 1 d . . . . .
H11 H 0.119243 0.290000 0.307542 0.051 Uiso 1 1 calc R . . . .
C12 C 0.2009(6) 0.4081(6) 0.2443(6) 0.0376(16) Uani 1 1 d . . . . .
C13 C 0.2006(6) 0.5053(6) 0.3209(6) 0.0341(15) Uani 1 1 d . . . . .
C14 C 0.1727(6) 0.5264(5) 0.4310(6) 0.0345(15) Uani 1 1 d . . . . .
C15 C 0.1579(6) 0.6398(6) 0.4591(6) 0.0377(16) Uani 1 1 d . . . . .
C16 C 0.1222(7) 0.6836(6) 0.5544(6) 0.0393(16) Uani 1 1 d . . . . .
H16 H 0.110424 0.759437 0.570623 0.047 Uiso 1 1 calc R . . . .
C17 C 0.1050(7) 0.6198(6) 0.6216(6) 0.0438(18) Uani 1 1 d . . . . .
H17 H 0.077290 0.649234 0.684574 0.053 Uiso 1 1 calc R . . . .
C18 C 0.1271(6) 0.5070(6) 0.6016(6) 0.0379(16) Uani 1 1 d . . . . .
C19 C 0.1677(6) 0.4611(6) 0.5074(6) 0.0377(16) Uani 1 1 d . . . . .
C20 C 0.2074(7) 0.3561(6) 0.4998(6) 0.0425(17) Uani 1 1 d . . . . .
H20 H 0.240544 0.326239 0.440359 0.051 Uiso 1 1 calc R . . . .
C21 C 0.1980(8) 0.2981(7) 0.5781(7) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.225350 0.228468 0.572086 0.062 Uiso 1 1 calc R . . . .
C22 C 0.1498(7) 0.3381(7) 0.6653(7) 0.0490(19) Uani 1 1 d . . . . .
H22 H 0.138959 0.293725 0.715667 0.059 Uiso 1 1 calc R . . . .
C23 C 0.1178(7) 0.4410(7) 0.6791(6) 0.0457(18) Uani 1 1 d . . . . .
H23 H 0.088756 0.469798 0.741470 0.055 Uiso 1 1 calc R . . . .
C24 C 0.1995(11) 1.0323(8) 0.3933(8) 0.069(3) Uani 1 1 d . . . . .
H24A H 0.193658 1.105523 0.376953 0.104 Uiso 1 1 calc GR . . . .
H24B H 0.254645 1.040847 0.457691 0.104 Uiso 1 1 calc GR . . . .
H24C H 0.126363 0.999223 0.404605 0.104 Uiso 1 1 calc GR . . . .
C25 C 0.4800(8) 0.8695(9) 0.2404(9) 0.071(3) Uani 1 1 d . . . . .
C26 C 0.4262(8) 0.9353(9) 0.1702(11) 0.071(3) Uani 1 1 d . . . . .
C27 C 0.4027(8) 0.8667(11) 0.0676(10) 0.070(3) Uani 1 1 d . U . . .
C28 C 0.4366(8) 0.7628(9) 0.0706(8) 0.062(2) Uani 1 1 d . . . . .
C29 C 0.4855(7) 0.7643(8) 0.1748(8) 0.056(2) Uani 1 1 d . . . . .
C30 C 0.5226(11) 0.9113(14) 0.3540(11) 0.111(5) Uani 1 1 d . . . . .
H30A H 0.476926 0.966066 0.384275 0.166 Uiso 1 1 calc GR . . . .
H30B H 0.600605 0.946666 0.363701 0.166 Uiso 1 1 calc GR . . . .
H30C H 0.518732 0.848985 0.389968 0.166 Uiso 1 1 calc GR . . . .
C31 C 0.4177(14) 1.0599(11) 0.2053(15) 0.119(5) Uani 1 1 d . U . . .
H31A H 0.356398 1.079037 0.158320 0.178 Uiso 1 1 calc GR . . . .
H31B H 0.488332 1.104324 0.201397 0.178 Uiso 1 1 calc GR . . . .
H31C H 0.402868 1.075911 0.278429 0.178 Uiso 1 1 calc GR . . . .
C32 C 0.3604(14) 0.9084(17) -0.0302(13) 0.131(6) Uani 1 1 d . U . . .
H32A H 0.326015 0.844769 -0.087871 0.197 Uiso 1 1 calc GR . . . .
H32B H 0.423238 0.949722 -0.052211 0.197 Uiso 1 1 calc GR . . . .
H32C H 0.304554 0.957748 -0.013583 0.197 Uiso 1 1 calc GR . . . .
C33 C 0.4443(11) 0.6734(14) -0.0280(11) 0.105(4) Uani 1 1 d . U . . .
H33A H 0.453766 0.602745 -0.007200 0.157 Uiso 1 1 calc GR . . . .
H33B H 0.508587 0.697278 -0.059901 0.157 Uiso 1 1 calc GR . . . .
H33C H 0.375381 0.663118 -0.079671 0.157 Uiso 1 1 calc GR . . . .
C34 C 0.5419(10) 0.6751(11) 0.2116(12) 0.090(4) Uani 1 1 d . . . . .
H34A H 0.529106 0.673360 0.283844 0.135 Uiso 1 1 calc GR . . . .
H34B H 0.622607 0.690441 0.211122 0.135 Uiso 1 1 calc GR . . . .
H34C H 0.511248 0.602816 0.163999 0.135 Uiso 1 1 calc GR . . . .
C35 C 0.0844(7) 0.8822(7) 0.0528(8) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.075810 0.926787 0.121802 0.079 Uiso 1 1 calc GR . . . .
H35B H 0.011823 0.864971 0.005557 0.079 Uiso 1 1 calc GR . . . .
H35C H 0.138613 0.924434 0.021422 0.079 Uiso 1 1 calc GR . . . .
C36 C 0.1242(10) 0.6707(10) -0.0615(8) 0.071(3) Uani 1 1 d . . . . .
H36A H 0.163723 0.713603 -0.104306 0.107 Uiso 1 1 calc GR . . . .
H36B H 0.045316 0.649302 -0.094413 0.107 Uiso 1 1 calc GR . . . .
H36C H 0.158658 0.603494 -0.057473 0.107 Uiso 1 1 calc GR . . . .
C37 C 0.0201(7) 0.6855(8) 0.1188(8) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.037463 0.612302 0.128078 0.089 Uiso 1 1 calc GR . . . .
H37B H -0.048995 0.675891 0.067501 0.089 Uiso 1 1 calc GR . . . .
H37C H 0.010091 0.730420 0.187105 0.089 Uiso 1 1 calc GR . . . .
Ir1 Ir 0.30401(2) 0.78231(2) 0.17476(2) 0.03903(13) Uani 1 1 d . . . . .
O1 O 0.2350(5) 0.9599(4) 0.3052(4) 0.0507(14) Uani 1 1 d . . . . .
P1 P 0.13330(16) 0.75512(16) 0.07067(16) 0.0383(4) Uani 1 1 d . . . . .
C38 C 0.569(2) 0.354(2) 0.381(2) 0.192(10) Uani 1 1 d . U . . .
H38A H 0.621418 0.422113 0.418772 0.231 Uiso 1 1 calc R . . . .
H38B H 0.614024 0.303187 0.341440 0.231 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5234(7) 0.2906(8) 0.4764(6) 0.226(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4877(9) 0.3856(9) 0.3037(7) 0.248(5) Uani 1 1 d . . . . .
F1 F -0.2435(8) 1.0710(7) 0.2625(7) 0.110(3) Uani 1 1 d . . . . .
F2 F -0.1451(10) 1.0079(10) 0.3806(8) 0.144(4) Uani 1 1 d . U . . .
F3 F -0.0596(7) 0.9113(6) 0.2602(7) 0.102(2) Uani 1 1 d . . . . .
F4 F -0.1475(10) 0.9863(9) 0.1385(7) 0.139(3) Uani 1 1 d . U . . .
F5 F -0.2396(11) 0.8916(9) 0.2360(11) 0.178(4) Uani 1 1 d . U . . .
F6 F -0.0563(9) 1.0932(8) 0.2900(8) 0.134(3) Uani 1 1 d . U . . .
P2 P -0.1517(2) 0.9927(2) 0.2608(2) 0.0580(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
C1 C2 1.445(11) . ?
C1 Ir1 1.969(7) . ?
C1 O1 1.319(9) . ?
C2 C3 1.361(10) . ?
C3 C4 1.432(10) . ?
C3 C15 1.452(10) . ?
C4 C5 1.411(10) . ?
C4 C13 1.417(10) . ?
C5 C6 1.383(10) . ?
C5 Ir1 2.033(7) . ?
C6 C7 1.437(11) . ?
C7 C8 1.384(11) . ?
C7 C12 1.415(11) . ?
C8 C9 1.351(13) . ?
C9 C10 1.395(13) . ?
C10 C11 1.383(10) . ?
C11 C12 1.407(11) . ?
C12 C13 1.399(10) . ?
C13 C14 1.499(10) . ?
C14 C15 1.414(9) . ?
C14 C19 1.408(10) . ?
C15 C16 1.398(10) . ?
C16 C17 1.314(11) . ?
C17 C18 1.429(10) . ?
C18 C19 1.421(10) . ?
C18 C23 1.431(11) . ?
C19 C20 1.426(10) . ?
C20 C21 1.372(11) . ?
C21 C22 1.379(13) . ?
C22 C23 1.357(12) . ?
C24 O1 1.454(11) . ?
C25 C26 1.479(17) . ?
C25 C29 1.418(14) . ?
C25 C30 1.466(17) . ?
C25 Ir1 2.256(9) . ?
C26 C27 1.404(17) . ?
C26 C31 1.535(17) . ?
C26 Ir1 2.289(9) . ?
C27 C28 1.400(15) . ?
C27 C32 1.518(16) . ?
C27 Ir1 2.293(9) . ?
C28 C29 1.401(14) . ?
C28 C33 1.537(16) . ?
C28 Ir1 2.249(9) . ?
C29 C34 1.489(14) . ?
C29 Ir1 2.244(8) . ?
C35 P1 1.789(8) . ?
C36 P1 1.806(10) . ?
C37 P1 1.795(9) . ?
Ir1 P1 2.271(2) . ?
C38 Cl1 1.72(3) . ?
C38 Cl2 1.47(3) . ?
F1 P2 1.558(8) . ?
F2 P2 1.525(10) . ?
F3 P2 1.589(7) . ?
F4 P2 1.589(9) . ?
F5 P2 1.501(11) . ?
F6 P2 1.549(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ir1 129.6(5) . . ?
O1 C1 C2 116.5(6) . . ?
O1 C1 Ir1 113.7(5) . . ?
C3 C2 C1 121.9(7) . . ?
C2 C3 C4 125.9(7) . . ?
C2 C3 C15 125.1(7) . . ?
C4 C3 C15 109.0(6) . . ?
C5 C4 C3 127.1(7) . . ?
C5 C4 C13 124.6(6) . . ?
C13 C4 C3 108.2(6) . . ?
C4 C5 Ir1 123.1(5) . . ?
C6 C5 C4 113.3(7) . . ?
C6 C5 Ir1 123.6(6) . . ?
C5 C6 C7 124.9(7) . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 C12 120.5(8) . . ?
C12 C7 C6 119.1(7) . . ?
C9 C8 C7 121.0(8) . . ?
C8 C9 C10 120.3(8) . . ?
C11 C10 C9 119.5(8) . . ?
C10 C11 C12 121.4(8) . . ?
C11 C12 C7 116.8(7) . . ?
C13 C12 C7 117.6(7) . . ?
C13 C12 C11 125.3(7) . . ?
C4 C13 C14 106.8(6) . . ?
C12 C13 C4 119.8(7) . . ?
C12 C13 C14 133.3(7) . . ?
C15 C14 C13 107.4(6) . . ?
C19 C14 C13 133.5(6) . . ?
C19 C14 C15 118.9(6) . . ?
C14 C15 C3 107.3(6) . . ?
C16 C15 C3 131.1(7) . . ?
C16 C15 C14 121.4(7) . . ?
C17 C16 C15 119.9(7) . . ?
C16 C17 C18 121.2(7) . . ?
C17 C18 C23 121.1(7) . . ?
C19 C18 C17 120.3(7) . . ?
C19 C18 C23 118.4(7) . . ?
C14 C19 C18 117.3(6) . . ?
C14 C19 C20 124.5(7) . . ?
C18 C19 C20 118.1(7) . . ?
C21 C20 C19 120.2(7) . . ?
C20 C21 C22 121.7(7) . . ?
C23 C22 C21 119.8(8) . . ?
C22 C23 C18 121.3(7) . . ?
C26 C25 Ir1 72.2(5) . . ?
C29 C25 C26 106.3(10) . . ?
C29 C25 C30 128.9(13) . . ?
C29 C25 Ir1 71.2(5) . . ?
C30 C25 C26 124.7(12) . . ?
C30 C25 Ir1 123.8(8) . . ?
C25 C26 C31 123.9(12) . . ?
C25 C26 Ir1 69.8(5) . . ?
C27 C26 C25 106.6(9) . . ?
C27 C26 C31 128.9(12) . . ?
C27 C26 Ir1 72.3(5) . . ?
C31 C26 Ir1 129.8(8) . . ?
C26 C27 C32 122.9(13) . . ?
C26 C27 Ir1 72.0(5) . . ?
C28 C27 C26 109.4(10) . . ?
C28 C27 C32 127.3(13) . . ?
C28 C27 Ir1 70.3(5) . . ?
C32 C27 Ir1 129.6(8) . . ?
C27 C28 C29 108.9(9) . . ?
C27 C28 C33 124.5(11) . . ?
C27 C28 Ir1 73.8(5) . . ?
C29 C28 C33 125.1(11) . . ?
C29 C28 Ir1 71.6(5) . . ?
C33 C28 Ir1 131.7(7) . . ?
C25 C29 C34 124.3(11) . . ?
C25 C29 Ir1 72.1(5) . . ?
C28 C29 C25 108.8(9) . . ?
C28 C29 C34 126.7(10) . . ?
C28 C29 Ir1 72.0(5) . . ?
C34 C29 Ir1 125.3(7) . . ?
C1 Ir1 C5 91.2(3) . . ?
C1 Ir1 C25 96.1(3) . . ?
C1 Ir1 C26 97.6(4) . . ?
C1 Ir1 C27 128.8(4) . . ?
C1 Ir1 C28 156.2(3) . . ?
C1 Ir1 C29 127.1(3) . . ?
C1 Ir1 P1 88.6(2) . . ?
C5 Ir1 C25 117.1(4) . . ?
C5 Ir1 C26 154.2(4) . . ?
C5 Ir1 C27 139.8(4) . . ?
C5 Ir1 C28 105.1(3) . . ?
C5 Ir1 C29 93.9(3) . . ?
C5 Ir1 P1 87.2(2) . . ?
C25 Ir1 C26 38.0(4) . . ?
C25 Ir1 C27 61.1(4) . . ?
C25 Ir1 P1 155.1(3) . . ?
C26 Ir1 C27 35.7(4) . . ?
C28 Ir1 C25 61.2(4) . . ?
C28 Ir1 C26 60.6(4) . . ?
C28 Ir1 C27 35.9(4) . . ?
C28 Ir1 P1 109.1(3) . . ?
C29 Ir1 C25 36.7(4) . . ?
C29 Ir1 C26 61.5(4) . . ?
C29 Ir1 C27 60.3(4) . . ?
C29 Ir1 C28 36.3(4) . . ?
C29 Ir1 P1 144.2(3) . . ?
P1 Ir1 C26 117.1(3) . . ?
P1 Ir1 C27 97.1(3) . . ?
C1 O1 C24 124.5(7) . . ?
C35 P1 C36 105.6(5) . . ?
C35 P1 C37 103.1(4) . . ?
C35 P1 Ir1 113.3(3) . . ?
C36 P1 Ir1 115.3(4) . . ?
C37 P1 C36 102.2(5) . . ?
C37 P1 Ir1 115.8(3) . . ?
Cl2 C38 Cl1 120(2) . . ?
F1 P2 F3 178.9(5) . . ?
F1 P2 F4 92.6(5) . . ?
F2 P2 F1 88.3(5) . . ?
F2 P2 F3 91.1(5) . . ?
F2 P2 F4 174.1(7) . . ?
F2 P2 F6 84.5(6) . . ?
F3 P2 F4 88.1(5) . . ?
F5 P2 F1 91.0(6) . . ?
F5 P2 F2 93.8(7) . . ?
F5 P2 F3 88.1(6) . . ?
F5 P2 F4 92.0(7) . . ?
F5 P2 F6 176.6(7) . . ?
F6 P2 F1 91.9(5) . . ?
F6 P2 F3 88.9(5) . . ?
F6 P2 F4 89.6(6) . . ?

_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_Complex_7a
_database_code_depnum_ccdc_archive 'CCDC 1940396'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C33 H38 Cl Ir O P, F6 P, C H2 Cl2'
_chemical_formula_sum            'C34 H40 Cl3 F6 Ir O P2'
_chemical_formula_weight         939.15
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
P P 0.2955 0.4335 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9516(3)
_cell_length_b                   13.5623(4)
_cell_length_c                   21.4352(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.129(2)
_cell_angle_gamma                90
_cell_volume                     3759.55(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    297
_cell_measurement_theta_max      63.700
_cell_measurement_theta_min      3.858
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    10.135
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.2906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1511 before and 0.0718 after correction. The Ratio of minimum to maximum transmission is 0.3861. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14612
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        63.492
_diffrn_reflns_theta_max         63.492
_diffrn_reflns_theta_min         3.858
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3625
_reflns_number_total             5793
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.978
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5793
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.084
_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)+(0.1393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2485
_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. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C2(H2), C5(H5), C15(H15), C7(H7), C8(H8), C19(H19),
 C16(H16), C14(H14), C18(H18)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C33(H33A,H33B,H33C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.45567(4) 0.15589(4) 0.21611(2) 0.0425(3) Uani 1 1 d . . . . .
C31 C 0.6431(14) 0.0798(17) 0.3278(8) 0.098(7) Uani 1 1 d . . . . .
H31A H 0.615305 0.014243 0.329033 0.147 Uiso 1 1 calc GR . . . .
H31B H 0.679583 0.094336 0.366886 0.147 Uiso 1 1 calc GR . . . .
H31C H 0.689679 0.084484 0.294605 0.147 Uiso 1 1 calc GR . . . .
P1 P 0.5374(3) 0.1682(3) 0.31416(18) 0.0619(11) Uani 1 1 d . . . . .
C25 C 0.4022(13) 0.0673(11) 0.1298(8) 0.068(4) Uani 1 1 d . . . . .
F2 F 0.9593(14) 0.0842(13) 0.1659(8) 0.174(7) Uani 1 1 d . U . . .
F5 F 0.9446(15) 0.0624(13) 0.2662(8) 0.176(6) Uani 1 1 d . U . . .
C26 C 0.5585(15) -0.0510(13) 0.1610(10) 0.097(6) Uani 1 1 d . U . . .
H26A H 0.599177 -0.018778 0.130928 0.145 Uiso 1 1 calc GR . . . .
H26B H 0.537730 -0.114853 0.145613 0.145 Uiso 1 1 calc GR . . . .
H26C H 0.598781 -0.058211 0.199663 0.145 Uiso 1 1 calc GR . . . .
C23 C 0.3146(10) 0.0552(10) 0.2212(6) 0.050(3) Uani 1 1 d . U . . .
C27 C 0.4214(15) 0.0768(15) 0.0620(7) 0.090(6) Uani 1 1 d . U . . .
H27A H 0.411187 0.144128 0.049180 0.135 Uiso 1 1 calc GR . . . .
H27B H 0.374150 0.035175 0.038092 0.135 Uiso 1 1 calc GR . . . .
H27C H 0.491100 0.057367 0.055108 0.135 Uiso 1 1 calc GR . . . .
C28 C 0.2309(14) 0.1626(12) 0.1355(11) 0.091(6) Uani 1 1 d . . . . .
H28A H 0.226594 0.220619 0.160940 0.137 Uiso 1 1 calc GR . . . .
H28B H 0.166365 0.127731 0.134989 0.137 Uiso 1 1 calc GR . . . .
H28C H 0.245313 0.181397 0.093694 0.137 Uiso 1 1 calc GR . . . .
F6 F 0.8686(12) 0.2155(12) 0.1699(7) 0.156(6) Uani 1 1 d . U . . .
C32 C 0.5925(19) 0.2835(15) 0.3369(9) 0.105(7) Uani 1 1 d . . . . .
H32A H 0.660730 0.288504 0.321810 0.158 Uiso 1 1 calc GR . . . .
H32B H 0.596420 0.288314 0.381684 0.158 Uiso 1 1 calc GR . . . .
H32C H 0.550205 0.335923 0.319629 0.158 Uiso 1 1 calc GR . . . .
C12 C 0.7102(11) 0.1615(10) -0.0098(7) 0.049(4) Uani 1 1 d . . . . .
C11 C 0.6279(9) 0.2271(10) 0.0036(6) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.4998(10) 0.3245(9) 0.0489(7) 0.049(4) Uani 1 1 d . . . . .
C9 C 0.4953(11) 0.3378(11) -0.0159(7) 0.059(4) Uani 1 1 d . . . . .
C10 C 0.5754(11) 0.2794(12) -0.0427(6) 0.055(4) Uani 1 1 d . . . . .
C3 C 0.5841(9) 0.2489(11) 0.0636(7) 0.052(4) Uani 1 1 d . . . . .
C13 C 0.7697(10) 0.1034(13) 0.0314(7) 0.062(4) Uani 1 1 d . . . . .
H13 H 0.755057 0.104142 0.073398 0.075 Uiso 1 1 calc R . . . .
C6 C 0.3571(12) 0.4335(13) 0.0573(9) 0.083(5) Uani 1 1 d . . . . .
H6 H 0.309939 0.465952 0.081202 0.099 Uiso 1 1 calc R . . . .
F1 F 1.0095(9) 0.1956(9) 0.2336(6) 0.109(4) Uani 1 1 d . . . . .
F4 F 0.8062(9) 0.0752(11) 0.2029(6) 0.139(5) Uani 1 1 d . . . . .
C2 C 0.6088(9) 0.2121(10) 0.1210(6) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.662113 0.166093 0.123740 0.053 Uiso 1 1 calc R . . . .
C5 C 0.4313(11) 0.3712(12) 0.0857(8) 0.065(4) Uani 1 1 d . . . . .
H5 H 0.434303 0.361374 0.128733 0.078 Uiso 1 1 calc R . . . .
C1 C 0.5607(9) 0.2368(9) 0.1802(5) 0.037(3) Uani 1 1 d . . . . .
C17 C 0.7351(12) 0.1581(11) -0.0737(8) 0.061(4) Uani 1 1 d . . . . .
C15 C 0.8726(13) 0.0402(14) -0.0480(9) 0.078(5) Uani 1 1 d . U . . .
H15 H 0.925652 -0.000756 -0.059963 0.094 Uiso 1 1 calc R . . . .
C7 C 0.3542(12) 0.4469(13) -0.0075(9) 0.078(5) Uani 1 1 d . . . . .
H7 H 0.304712 0.488487 -0.026399 0.094 Uiso 1 1 calc R . . . .
C8 C 0.4222(13) 0.4001(14) -0.0431(8) 0.075(5) Uani 1 1 d . . . . .
H8 H 0.419482 0.410139 -0.086065 0.089 Uiso 1 1 calc R . . . .
C19 C 0.5976(13) 0.2741(13) -0.1048(7) 0.068(4) Uani 1 1 d . . . . .
H19 H 0.559703 0.309847 -0.135181 0.082 Uiso 1 1 calc R . . . .
C16 C 0.8175(13) 0.0964(13) -0.0919(8) 0.074(5) Uani 1 1 d . . . . .
H16 H 0.834036 0.093987 -0.133564 0.089 Uiso 1 1 calc R . . . .
C20 C 0.6737(12) 0.3841(12) 0.1824(8) 0.071(5) Uani 1 1 d . . . . .
H20A H 0.648597 0.412805 0.143493 0.106 Uiso 1 1 calc GR . . . .
H20B H 0.734583 0.346019 0.175858 0.106 Uiso 1 1 calc GR . . . .
H20C H 0.690095 0.435565 0.212053 0.106 Uiso 1 1 calc GR . . . .
C14 C 0.8486(11) 0.0451(14) 0.0134(8) 0.083(5) Uani 1 1 d . . . . .
H14 H 0.886590 0.008275 0.043137 0.100 Uiso 1 1 calc R . . . .
C24 C 0.3134(11) 0.0992(10) 0.1612(7) 0.058(4) Uani 1 1 d . . . . .
C21 C 0.4621(11) 0.0112(11) 0.1719(9) 0.070(5) Uani 1 1 d . . . . .
C33 C 0.4503(14) 0.1463(14) 0.3734(6) 0.081(6) Uani 1 1 d . . . . .
H33A H 0.403796 0.201181 0.375693 0.121 Uiso 1 1 calc GR . . . .
H33B H 0.488335 0.138544 0.412785 0.121 Uiso 1 1 calc GR . . . .
H33C H 0.411515 0.087426 0.363833 0.121 Uiso 1 1 calc GR . . . .
C29 C 0.2281(13) 0.0628(13) 0.2641(9) 0.089(6) Uani 1 1 d . U . . .
H29A H 0.245021 0.025858 0.301518 0.133 Uiso 1 1 calc GR . . . .
H29B H 0.166018 0.036720 0.243869 0.133 Uiso 1 1 calc GR . . . .
H29C H 0.217484 0.130709 0.274691 0.133 Uiso 1 1 calc GR . . . .
C22 C 0.4038(14) -0.0064(11) 0.2269(7) 0.067(4) Uani 1 1 d . . . . .
C30 C 0.4273(15) -0.0784(12) 0.2795(8) 0.085(5) Uani 1 1 d . U . . .
H30A H 0.497777 -0.100064 0.278468 0.128 Uiso 1 1 calc GR . . . .
H30B H 0.381953 -0.134171 0.274835 0.128 Uiso 1 1 calc GR . . . .
H30C H 0.417241 -0.046673 0.318786 0.128 Uiso 1 1 calc GR . . . .
O1 O 0.5916(8) 0.3183(8) 0.2071(5) 0.060(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3630(3) 0.2997(3) 0.24592(18) 0.0596(9) Uani 1 1 d . . . . .
P2 P 0.9079(3) 0.1384(4) 0.2184(2) 0.0677(12) Uani 1 1 d . . . . .
Cl3 Cl 1.0947(6) 0.3400(6) 0.0340(4) 0.163(3) Uani 1 1 d . U . . .
Cl2 Cl 0.8831(7) 0.3824(6) 0.0447(4) 0.154(3) Uani 1 1 d . . . . .
C34 C 0.977(2) 0.2931(19) 0.0528(12) 0.126(8) Uani 1 1 d . U . . .
H34A H 0.958376 0.237915 0.025570 0.151 Uiso 1 1 calc R . . . .
H34B H 0.981209 0.269265 0.095508 0.151 Uiso 1 1 calc R . . . .
C18 C 0.6758(15) 0.2156(14) -0.1197(8) 0.079(5) Uani 1 1 d . . . . .
H18 H 0.692572 0.211866 -0.161272 0.094 Uiso 1 1 calc R . . . .
F3 F 0.8557(15) 0.1937(17) 0.2696(9) 0.200(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.307(4) . ?
Ir1 C25 2.282(16) . ?
Ir1 C23 2.289(12) . ?
Ir1 C1 1.940(12) . ?
Ir1 C24 2.266(14) . ?
Ir1 C21 2.183(14) . ?
Ir1 C22 2.316(16) . ?
Ir1 Cl1 2.394(3) . ?
C31 P1 1.831(19) . ?
P1 C32 1.776(19) . ?
P1 C33 1.769(16) . ?
C25 C27 1.49(2) . ?
C25 C24 1.43(2) . ?
C25 C21 1.38(2) . ?
F2 P2 1.527(14) . ?
F5 P2 1.510(16) . ?
C26 C21 1.53(2) . ?
C23 C24 1.417(19) . ?
C23 C29 1.492(18) . ?
C23 C22 1.42(2) . ?
C28 C24 1.46(2) . ?
F6 P2 1.542(14) . ?
C12 C11 1.430(18) . ?
C12 C13 1.39(2) . ?
C12 C17 1.42(2) . ?
C11 C10 1.370(18) . ?
C11 C3 1.463(17) . ?
C4 C9 1.40(2) . ?
C4 C3 1.518(18) . ?
C4 C5 1.37(2) . ?
C9 C10 1.45(2) . ?
C9 C8 1.37(2) . ?
C10 C19 1.379(19) . ?
C3 C2 1.351(18) . ?
C13 C14 1.365(19) . ?
C6 C5 1.39(2) . ?
C6 C7 1.40(2) . ?
F1 P2 1.548(11) . ?
F4 P2 1.591(11) . ?
C2 C1 1.481(16) . ?
C1 O1 1.299(14) . ?
C17 C16 1.43(2) . ?
C17 C18 1.44(2) . ?
C15 C16 1.38(2) . ?
C15 C14 1.37(2) . ?
C7 C8 1.35(2) . ?
C19 C18 1.34(2) . ?
C20 O1 1.507(15) . ?
C21 C22 1.45(2) . ?
C22 C30 1.51(2) . ?
P2 F3 1.518(16) . ?
Cl3 C34 1.72(2) . ?
Cl2 C34 1.72(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
P1 Ir1 C22 95.7(4) . . ?
P1 Ir1 Cl1 84.80(14) . . ?
C25 Ir1 P1 151.7(4) . . ?
C25 Ir1 C23 61.1(5) . . ?
C25 Ir1 C22 60.2(5) . . ?
C25 Ir1 Cl1 120.7(5) . . ?
C23 Ir1 P1 109.1(4) . . ?
C23 Ir1 C22 36.0(5) . . ?
C23 Ir1 Cl1 93.4(3) . . ?
C1 Ir1 P1 91.4(4) . . ?
C1 Ir1 C25 99.5(5) . . ?
C1 Ir1 C23 159.3(5) . . ?
C1 Ir1 C24 123.6(5) . . ?
C1 Ir1 C21 107.0(5) . . ?
C1 Ir1 C22 142.2(5) . . ?
C1 Ir1 Cl1 91.0(3) . . ?
C24 Ir1 P1 144.8(4) . . ?
C24 Ir1 C25 36.7(5) . . ?
C24 Ir1 C23 36.3(5) . . ?
C24 Ir1 C22 59.8(5) . . ?
C24 Ir1 Cl1 90.6(4) . . ?
C21 Ir1 P1 115.7(6) . . ?
C21 Ir1 C25 36.1(6) . . ?
C21 Ir1 C23 62.2(5) . . ?
C21 Ir1 C24 61.2(6) . . ?
C21 Ir1 C22 37.6(6) . . ?
C21 Ir1 Cl1 151.6(4) . . ?
C22 Ir1 Cl1 126.5(4) . . ?
C31 P1 Ir1 113.5(7) . . ?
C32 P1 Ir1 118.2(7) . . ?
C32 P1 C31 104.3(11) . . ?
C33 P1 Ir1 111.3(6) . . ?
C33 P1 C31 106.0(8) . . ?
C33 P1 C32 102.3(10) . . ?
C27 C25 Ir1 133.2(11) . . ?
C24 C25 Ir1 71.1(9) . . ?
C24 C25 C27 127.7(16) . . ?
C21 C25 Ir1 68.1(9) . . ?
C21 C25 C27 124.4(17) . . ?
C21 C25 C24 107.2(14) . . ?
C24 C23 Ir1 71.0(7) . . ?
C24 C23 C29 124.0(14) . . ?
C24 C23 C22 107.0(12) . . ?
C29 C23 Ir1 128.1(10) . . ?
C22 C23 Ir1 73.0(8) . . ?
C22 C23 C29 128.4(14) . . ?
C13 C12 C11 128.2(13) . . ?
C13 C12 C17 116.6(13) . . ?
C17 C12 C11 115.1(13) . . ?
C12 C11 C3 129.2(12) . . ?
C10 C11 C12 121.4(12) . . ?
C10 C11 C3 109.3(12) . . ?
C9 C4 C3 106.5(12) . . ?
C5 C4 C9 121.2(14) . . ?
C5 C4 C3 132.2(14) . . ?
C4 C9 C10 109.3(12) . . ?
C8 C9 C4 119.4(15) . . ?
C8 C9 C10 131.3(15) . . ?
C11 C10 C9 109.5(11) . . ?
C11 C10 C19 123.5(14) . . ?
C19 C10 C9 127.0(15) . . ?
C11 C3 C4 105.3(12) . . ?
C2 C3 C11 129.9(12) . . ?
C2 C3 C4 124.8(12) . . ?
C14 C13 C12 123.2(15) . . ?
C5 C6 C7 119.6(16) . . ?
C3 C2 C1 127.3(12) . . ?
C4 C5 C6 118.6(16) . . ?
C2 C1 Ir1 123.3(8) . . ?
O1 C1 Ir1 120.7(8) . . ?
O1 C1 C2 116.0(11) . . ?
C12 C17 C16 119.5(16) . . ?
C12 C17 C18 119.9(14) . . ?
C16 C17 C18 120.6(16) . . ?
C14 C15 C16 119.5(16) . . ?
C8 C7 C6 121.0(16) . . ?
C7 C8 C9 120.2(16) . . ?
C18 C19 C10 117.5(16) . . ?
C15 C16 C17 120.3(16) . . ?
C13 C14 C15 120.9(17) . . ?
C25 C24 Ir1 72.2(9) . . ?
C25 C24 C28 126.4(16) . . ?
C23 C24 Ir1 72.7(8) . . ?
C23 C24 C25 109.3(13) . . ?
C23 C24 C28 124.3(16) . . ?
C28 C24 Ir1 123.7(11) . . ?
C25 C21 Ir1 75.8(9) . . ?
C25 C21 C26 129.3(17) . . ?
C25 C21 C22 108.7(13) . . ?
C26 C21 Ir1 127.6(12) . . ?
C22 C21 Ir1 76.2(8) . . ?
C22 C21 C26 119.8(16) . . ?
C23 C22 Ir1 70.9(8) . . ?
C23 C22 C21 106.9(13) . . ?
C23 C22 C30 124.9(16) . . ?
C21 C22 Ir1 66.3(8) . . ?
C21 C22 C30 128.2(15) . . ?
C30 C22 Ir1 129.8(11) . . ?
C1 O1 C20 123.7(10) . . ?
F2 P2 F6 88.3(10) . . ?
F2 P2 F1 89.8(9) . . ?
F2 P2 F4 88.6(9) . . ?
F5 P2 F2 92.2(12) . . ?
F5 P2 F6 179.1(10) . . ?
F5 P2 F1 88.1(8) . . ?
F5 P2 F4 90.1(8) . . ?
F5 P2 F3 89.1(12) . . ?
F6 P2 F1 92.7(8) . . ?
F6 P2 F4 89.1(8) . . ?
F1 P2 F4 177.5(9) . . ?
F3 P2 F2 178.7(12) . . ?
F3 P2 F6 90.4(12) . . ?
F3 P2 F1 90.4(9) . . ?
F3 P2 F4 91.2(10) . . ?
Cl2 C34 Cl3 110.3(14) . . ?
C19 C18 C17 122.6(15) . . ?

_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_Complex_8a
_database_code_depnum_ccdc_archive 'CCDC 1940398'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C37 H40 Cl Ir O P, F6 P'
_chemical_formula_sum            'C37 H40 Cl F6 Ir O P2'
_chemical_formula_weight         904.28
_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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
P P 0.2955 0.4335 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8879(8)
_cell_length_b                   37.424(3)
_cell_length_c                   10.5294(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.480(6)
_cell_angle_gamma                90
_cell_volume                     3491.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.418
_cell_measurement_theta_min      4.375
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    9.514
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1316 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.5966. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1849
_diffrn_reflns_av_unetI/netI     0.1862
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12613
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        63.989
_diffrn_reflns_theta_max         63.989
_diffrn_reflns_theta_min         4.374
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3292
_reflns_number_total             5518
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.272
_refine_diff_density_min         -4.817
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1817
_refine_ls_R_factor_gt           0.1047
_refine_ls_restrained_S_all      1.037
_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)+(0.1691P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C17) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.494(2) 0.1226(4) 0.2290(15) 0.029(4) Uani 1 1 d . U . . .
C2 C 0.619(2) 0.1215(4) 0.1448(14) 0.033(4) Uani 1 1 d . . . . .
H2 H 0.658480 0.143978 0.121915 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6853(19) 0.0913(4) 0.0945(13) 0.031(4) Uani 1 1 d . . . . .
C4 C 0.6375(19) 0.0546(4) 0.1305(15) 0.032(4) Uani 1 1 d . . . . .
C5 C 0.541(2) 0.0423(4) 0.2131(14) 0.035(4) Uani 1 1 d . . . . .
H5 H 0.485199 0.058370 0.260885 0.043 Uiso 1 1 calc R . . . .
C6 C 0.525(2) 0.0055(4) 0.2273(15) 0.040(4) Uani 1 1 d . . . . .
H6 H 0.458131 -0.003502 0.285679 0.047 Uiso 1 1 calc R . . . .
C7 C 0.603(2) -0.0175(5) 0.1591(18) 0.044(5) Uani 1 1 d . . . . .
H7 H 0.590314 -0.042390 0.171503 0.052 Uiso 1 1 calc R . . . .
C8 C 0.700(2) -0.0065(4) 0.0738(14) 0.032(4) Uani 1 1 d . . . . .
H8 H 0.755483 -0.023303 0.028904 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7154(18) 0.0313(4) 0.0527(13) 0.026(3) Uani 1 1 d . U . . .
C10 C 0.8108(18) 0.0523(4) -0.0309(13) 0.027(4) Uani 1 1 d . U . . .
C11 C 0.8952(18) 0.0419(4) -0.1364(14) 0.032(4) Uani 1 1 d . U . . .
C12 C 0.891(2) 0.0064(4) -0.1834(15) 0.042(5) Uani 1 1 d . . . . .
H12 H 0.835981 -0.011451 -0.142870 0.050 Uiso 1 1 calc R . . . .
C13 C 0.967(2) -0.0021(5) -0.2853(16) 0.042(4) Uani 1 1 d . U . . .
H13 H 0.962360 -0.025997 -0.315593 0.051 Uiso 1 1 calc R . . . .
C14 C 1.049(2) 0.0222(6) -0.3467(18) 0.061(6) Uani 1 1 d . . . . .
H14 H 1.102728 0.015339 -0.416992 0.074 Uiso 1 1 calc R . . . .
C15 C 1.051(2) 0.0574(5) -0.3042(16) 0.049(5) Uani 1 1 d . . . . .
H15 H 1.108046 0.074583 -0.346818 0.059 Uiso 1 1 calc R . . . .
C16 C 0.973(2) 0.0684(4) -0.2009(16) 0.038(4) Uani 1 1 d . U . . .
C17 C 0.975(2) 0.1050(4) -0.1536(17) 0.040(4) Uani 1 1 d . U . . .
C18 C 1.061(2) 0.1312(4) -0.2119(16) 0.038(5) Uani 1 1 d . . . . .
H18 H 1.113837 0.125395 -0.284272 0.045 Uiso 1 1 calc R . . . .
C19 C 1.068(2) 0.1646(5) -0.1640(18) 0.046(5) Uani 1 1 d . . . . .
H19 H 1.125254 0.181961 -0.205100 0.055 Uiso 1 1 calc R . . . .
C20 C 0.996(2) 0.1752(4) -0.0579(18) 0.041(5) Uani 1 1 d . . . . .
H20 H 1.005192 0.198761 -0.025090 0.049 Uiso 1 1 calc R . . . .
C21 C 0.9091(19) 0.1496(4) -0.0021(14) 0.034(4) Uani 1 1 d . . . . .
H21 H 0.862387 0.155908 0.072942 0.041 Uiso 1 1 calc R . . . .
C22 C 0.8867(19) 0.1146(4) -0.0516(14) 0.030(4) Uani 1 1 d . U . . .
C23 C 0.8026(16) 0.0884(3) 0.0047(12) 0.018(3) Uani 1 1 d . U . . .
C24 C 0.330(2) 0.1132(5) 0.0446(14) 0.046(5) Uani 1 1 d . . . . .
H24A H 0.372683 0.132954 -0.001938 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.221137 0.111815 0.022589 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.377600 0.090701 0.021406 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.7700(19) 0.1497(4) 0.4609(15) 0.030(4) Uani 1 1 d . U . . .
C26 C 0.6926(18) 0.1549(4) 0.5769(14) 0.030(4) Uani 1 1 d . U . . .
C27 C 0.634(2) 0.1217(4) 0.6207(15) 0.035(4) Uani 1 1 d . U . . .
C28 C 0.6925(18) 0.0943(4) 0.5296(14) 0.029(4) Uani 1 1 d . U . . .
C29 C 0.7782(18) 0.1119(4) 0.4426(15) 0.029(4) Uani 1 1 d . . . . .
C30 C 0.856(2) 0.1779(4) 0.4006(17) 0.046(5) Uani 1 1 d . . . . .
H30A H 0.855428 0.173200 0.309043 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.959843 0.178153 0.438685 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.808587 0.201152 0.414010 0.069 Uiso 1 1 calc GR . . . .
C31 C 0.688(2) 0.1901(4) 0.6526(17) 0.052(6) Uani 1 1 d . . . . .
H31A H 0.722259 0.209852 0.600569 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.755284 0.188191 0.730813 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.585042 0.194765 0.674534 0.078 Uiso 1 1 calc GR . . . .
C32 C 0.546(2) 0.1140(5) 0.7304(16) 0.045(5) Uani 1 1 d . U . . .
H32A H 0.609816 0.101166 0.795607 0.067 Uiso 1 1 calc GR . . . .
H32B H 0.458731 0.099239 0.702652 0.067 Uiso 1 1 calc GR . . . .
H32C H 0.511805 0.136487 0.765967 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.659(2) 0.0553(4) 0.5433(15) 0.050(5) Uani 1 1 d . . . . .
H33A H 0.702303 0.041960 0.474950 0.074 Uiso 1 1 calc GR . . . .
H33B H 0.549396 0.051715 0.537948 0.074 Uiso 1 1 calc GR . . . .
H33C H 0.703079 0.046820 0.626002 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.8806(19) 0.0936(4) 0.3605(18) 0.041(5) Uani 1 1 d . . . . .
H34A H 0.977502 0.089161 0.408782 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.896563 0.108718 0.286703 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.835795 0.070843 0.331314 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.462(2) 0.2240(4) 0.3774(15) 0.044(5) Uani 1 1 d . . . . .
H35A H 0.552999 0.226871 0.435031 0.065 Uiso 1 1 calc GR . . . .
H35B H 0.389109 0.242777 0.394512 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.488006 0.225850 0.288987 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.2215(19) 0.1802(4) 0.2827(17) 0.042(5) Uani 1 1 d . U . . .
H36A H 0.257565 0.185055 0.198867 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.147693 0.198366 0.302587 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.173927 0.156524 0.282028 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.288(2) 0.1865(5) 0.5470(17) 0.054(6) Uani 1 1 d . . . . .
H37A H 0.212877 0.167469 0.553517 0.082 Uiso 1 1 calc GR . . . .
H37B H 0.236950 0.209778 0.546299 0.082 Uiso 1 1 calc GR . . . .
H37C H 0.362662 0.185238 0.620171 0.082 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3149(5) 0.09731(11) 0.4491(4) 0.0414(11) Uani 1 1 d . . . . .
Ir1 Ir 0.53593(8) 0.13172(2) 0.41349(6) 0.0272(3) Uani 1 1 d . . . . .
O1 O 0.3582(13) 0.1191(3) 0.1793(10) 0.032(3) Uani 1 1 d . U . . .
P1 P 0.3796(5) 0.18109(11) 0.4026(4) 0.0342(11) Uani 1 1 d . . . . .
F1 F 0.6564(17) 0.2137(5) -0.0304(19) 0.127(6) Uani 1 1 d . U . . .
F2 F 0.4801(16) 0.1949(3) 0.0889(12) 0.089(5) Uani 1 1 d . . . . .
F3 F 0.3090(15) 0.2286(4) -0.0238(15) 0.091(4) Uani 1 1 d . . . . .
F4 F 0.497(2) 0.2450(4) -0.1456(16) 0.113(5) Uani 1 1 d . U . . .
F5 F 0.5108(15) 0.2536(3) 0.0611(12) 0.074(4) Uani 1 1 d . . . . .
F6 F 0.4482(18) 0.1870(3) -0.1179(14) 0.089(5) Uani 1 1 d . . . . .
P2 P 0.4841(6) 0.22050(12) -0.0287(5) 0.0486(14) 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
C1 C2 1.47(2) . ?
C1 Ir1 1.979(16) . ?
C1 O1 1.287(18) . ?
C2 C3 1.40(2) . ?
C3 C4 1.49(2) . ?
C3 C23 1.47(2) . ?
C4 C5 1.35(2) . ?
C4 C9 1.41(2) . ?
C5 C6 1.39(2) . ?
C6 C7 1.35(2) . ?
C7 C8 1.35(2) . ?
C8 C9 1.442(19) . ?
C9 C10 1.49(2) . ?
C10 C11 1.44(2) . ?
C10 C23 1.403(18) . ?
C11 C12 1.42(2) . ?
C11 C16 1.41(2) . ?
C12 C13 1.35(2) . ?
C13 C14 1.36(3) . ?
C14 C15 1.39(3) . ?
C15 C16 1.40(2) . ?
C16 C17 1.46(2) . ?
C17 C18 1.41(2) . ?
C17 C22 1.43(2) . ?
C18 C19 1.35(2) . ?
C19 C20 1.39(3) . ?
C20 C21 1.39(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.39(2) . ?
C24 O1 1.438(16) . ?
C25 C26 1.46(2) . ?
C25 C29 1.43(2) . ?
C25 C30 1.47(2) . ?
C25 Ir1 2.206(16) . ?
C26 C27 1.44(2) . ?
C26 C31 1.54(2) . ?
C26 Ir1 2.297(13) . ?
C27 C28 1.52(2) . ?
C27 C32 1.47(2) . ?
C27 Ir1 2.316(15) . ?
C28 C29 1.40(2) . ?
C28 C33 1.50(2) . ?
C28 Ir1 2.265(14) . ?
C29 C34 1.47(2) . ?
C29 Ir1 2.276(15) . ?
C35 P1 1.792(17) . ?
C36 P1 1.814(16) . ?
C37 P1 1.794(19) . ?
Cl1 Ir1 2.403(4) . ?
Ir1 P1 2.309(4) . ?
F1 P2 1.554(15) . ?
F2 P2 1.569(12) . ?
F3 P2 1.590(13) . ?
F4 P2 1.546(15) . ?
F5 P2 1.567(12) . ?
F6 P2 1.585(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ir1 120.3(11) . . ?
O1 C1 C2 118.7(14) . . ?
O1 C1 Ir1 120.9(12) . . ?
C3 C2 C1 127.6(14) . . ?
C2 C3 C4 120.6(16) . . ?
C2 C3 C23 130.4(14) . . ?
C23 C3 C4 108.9(13) . . ?
C5 C4 C3 133.3(15) . . ?
C5 C4 C9 121.7(14) . . ?
C9 C4 C3 105.0(15) . . ?
C4 C5 C6 118.9(17) . . ?
C7 C6 C5 120.8(18) . . ?
C6 C7 C8 122.7(16) . . ?
C7 C8 C9 118.4(15) . . ?
C4 C9 C8 117.3(15) . . ?
C4 C9 C10 110.1(12) . . ?
C8 C9 C10 132.4(14) . . ?
C11 C10 C9 131.7(13) . . ?
C23 C10 C9 107.7(12) . . ?
C23 C10 C11 120.5(14) . . ?
C12 C11 C10 121.5(16) . . ?
C16 C11 C10 119.0(14) . . ?
C16 C11 C12 119.3(16) . . ?
C13 C12 C11 119.9(18) . . ?
C12 C13 C14 122.6(18) . . ?
C13 C14 C15 118.5(19) . . ?
C14 C15 C16 122(2) . . ?
C11 C16 C17 119.3(16) . . ?
C15 C16 C11 117.4(15) . . ?
C15 C16 C17 123.2(17) . . ?
C18 C17 C16 119.9(17) . . ?
C18 C17 C22 120.0(16) . . ?
C22 C17 C16 120.1(16) . . ?
C19 C18 C17 119.5(18) . . ?
C18 C19 C20 123.7(18) . . ?
C21 C20 C19 116.9(15) . . ?
C20 C21 C22 123.2(16) . . ?
C21 C22 C17 116.1(15) . . ?
C23 C22 C17 119.3(14) . . ?
C23 C22 C21 124.0(15) . . ?
C10 C23 C3 107.4(12) . . ?
C22 C23 C3 130.8(13) . . ?
C22 C23 C10 121.5(14) . . ?
C26 C25 C30 123.8(14) . . ?
C26 C25 Ir1 74.5(9) . . ?
C29 C25 C26 106.1(13) . . ?
C29 C25 C30 128.1(15) . . ?
C29 C25 Ir1 74.0(8) . . ?
C30 C25 Ir1 129.1(11) . . ?
C25 C26 C31 125.4(15) . . ?
C25 C26 Ir1 67.7(8) . . ?
C27 C26 C25 110.9(14) . . ?
C27 C26 C31 123.4(16) . . ?
C27 C26 Ir1 72.6(8) . . ?
C31 C26 Ir1 132.3(11) . . ?
C26 C27 C28 103.4(15) . . ?
C26 C27 C32 130.3(16) . . ?
C26 C27 Ir1 71.1(8) . . ?
C28 C27 Ir1 68.8(8) . . ?
C32 C27 C28 126.2(15) . . ?
C32 C27 Ir1 125.9(12) . . ?
C27 C28 Ir1 72.4(8) . . ?
C29 C28 C27 108.9(13) . . ?
C29 C28 C33 130.1(15) . . ?
C29 C28 Ir1 72.5(8) . . ?
C33 C28 C27 121.0(15) . . ?
C33 C28 Ir1 122.4(11) . . ?
C25 C29 C34 125.3(14) . . ?
C25 C29 Ir1 68.8(8) . . ?
C28 C29 C25 109.9(14) . . ?
C28 C29 C34 124.0(14) . . ?
C28 C29 Ir1 71.6(9) . . ?
C34 C29 Ir1 134.0(11) . . ?
C1 Ir1 C25 112.0(6) . . ?
C1 Ir1 C26 148.9(7) . . ?
C1 Ir1 C27 157.6(6) . . ?
C1 Ir1 C28 118.9(6) . . ?
C1 Ir1 C29 100.3(6) . . ?
C1 Ir1 Cl1 88.2(5) . . ?
C1 Ir1 P1 91.4(5) . . ?
C25 Ir1 C26 37.8(6) . . ?
C25 Ir1 C27 63.7(6) . . ?
C25 Ir1 C28 62.5(6) . . ?
C25 Ir1 C29 37.2(5) . . ?
C25 Ir1 Cl1 153.6(4) . . ?
C25 Ir1 P1 108.7(4) . . ?
C26 Ir1 C27 36.3(6) . . ?
C26 Ir1 Cl1 122.7(4) . . ?
C26 Ir1 P1 93.5(4) . . ?
C27 Ir1 Cl1 91.1(5) . . ?
C28 Ir1 C26 61.3(5) . . ?
C28 Ir1 C27 38.8(6) . . ?
C28 Ir1 C29 35.9(6) . . ?
C28 Ir1 Cl1 93.4(4) . . ?
C28 Ir1 P1 149.8(4) . . ?
C29 Ir1 C26 60.7(6) . . ?
C29 Ir1 C27 62.4(6) . . ?
C29 Ir1 Cl1 125.5(4) . . ?
C29 Ir1 P1 145.8(4) . . ?
P1 Ir1 C27 111.0(4) . . ?
P1 Ir1 Cl1 86.59(15) . . ?
C1 O1 C24 120.1(14) . . ?
C35 P1 C36 102.5(8) . . ?
C35 P1 C37 104.0(9) . . ?
C35 P1 Ir1 118.3(7) . . ?
C36 P1 Ir1 116.7(6) . . ?
C37 P1 C36 102.3(9) . . ?
C37 P1 Ir1 111.1(6) . . ?
F1 P2 F2 89.5(9) . . ?
F1 P2 F3 178.0(10) . . ?
F1 P2 F5 91.9(9) . . ?
F1 P2 F6 90.9(9) . . ?
F2 P2 F3 90.5(8) . . ?
F2 P2 F6 88.1(8) . . ?
F4 P2 F1 87.4(10) . . ?
F4 P2 F2 176.8(9) . . ?
F4 P2 F3 92.6(9) . . ?
F4 P2 F5 89.7(8) . . ?
F4 P2 F6 91.3(9) . . ?
F5 P2 F2 91.1(7) . . ?
F5 P2 F3 86.1(8) . . ?
F5 P2 F6 177.0(9) . . ?
F6 P2 F3 91.0(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_Complex_8
_database_code_depnum_ccdc_archive 'CCDC 1940397'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H39 Ir O P, F6 P'
_chemical_formula_sum            'C37 H39 F6 Ir O P2'
_chemical_formula_weight         867.82
_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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9699(3)
_cell_length_b                   16.9662(4)
_cell_length_c                   36.5183(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6796.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4135
_cell_measurement_temperature    296
_cell_measurement_theta_max      65.528
_cell_measurement_theta_min      2.420
_shelx_estimated_absorpt_T_max   0.465
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    9.040
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1348 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.4235.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            16625
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        64.963
_diffrn_reflns_theta_max         64.963
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4412
_reflns_number_total             5538
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.028
_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)+(0.0582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3A-F2A
 2.2 with sigma of 0.02
 F1A-F2A
 2.2 with sigma of 0.02
 F1A-F4A
 2.2 with sigma of 0.02
 F1A-F5A
 2.2 with sigma of 0.02
 F3A-F6A
 2.2 with sigma of 0.02
 F3A-F5A
 2.2 with sigma of 0.02
 F3A-F4A
 2.2 with sigma of 0.02
 F1A-F6A
 2.2 with sigma of 0.02
 F3B-F4B
 2.2 with sigma of 0.02
 F4B-F5B
 2.2 with sigma of 0.02
 F4B-F6B
 2.2 with sigma of 0.02
 F4B-F1B
 2.2 with sigma of 0.02
 F1B-F5B
 2.2 with sigma of 0.02
 F1B-F6B
 2.2 with sigma of 0.02
 F2B-F3B
 2.2 with sigma of 0.02
 F2B-F5B
 2.2 with sigma of 0.02
 F2B-F6B
 2.2 with sigma of 0.02
 F2B-F1B
 2.2 with sigma of 0.02
 F6B-F3B
 2.2 with sigma of 0.02
 F6B-F1B
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F3B) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22)
5.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5573(5) 0.0675(3) 0.36562(16) 0.0378(13) Uani 1 1 d . . . . .
C2 C 0.5183(5) 0.0215(4) 0.39631(15) 0.0414(14) Uani 1 1 d . . . . .
H2 H 0.4353 0.0179 0.4012 0.050 Uiso 1 1 calc R . . . .
C3 C 0.5975(5) -0.0173(3) 0.41871(15) 0.0386(13) Uani 1 1 d . . . . .
C4 C 0.7283(5) -0.0194(4) 0.41269(15) 0.0356(13) Uani 1 1 d . . . . .
C5 C 0.7937(5) 0.0163(4) 0.38443(15) 0.0357(13) Uani 1 1 d . . . . .
C6 C 0.9203(5) -0.0008(4) 0.38446(16) 0.0452(15) Uani 1 1 d . . . . .
H6 H 0.9689 0.0189 0.3657 0.054 Uiso 1 1 calc R . . . .
C7 C 0.9735(5) -0.0460(4) 0.41152(17) 0.0538(17) Uani 1 1 d . . . . .
H7 H 1.0573 -0.0545 0.4109 0.065 Uiso 1 1 calc R . . . .
C8 C 0.9054(6) -0.0790(4) 0.43963(18) 0.0523(17) Uani 1 1 d . . . . .
H8 H 0.9426 -0.1095 0.4576 0.063 Uiso 1 1 calc R . . . .
C9 C 0.7828(5) -0.0659(4) 0.44042(18) 0.0422(15) Uani 1 1 d . . . . .
C10 C 0.6839(6) -0.0934(3) 0.46504(17) 0.0437(14) Uani 1 1 d . . . . .
C11 C 0.5736(5) -0.0656(3) 0.45188(16) 0.0405(14) Uani 1 1 d . . . . .
C12 C 0.4592(6) -0.0795(4) 0.47091(17) 0.0482(16) Uani 1 1 d . . . . .
C13 C 0.3450(6) -0.0494(5) 0.46014(19) 0.067(2) Uani 1 1 d . . . . .
H13 H 0.3397 -0.0199 0.4388 0.080 Uiso 1 1 calc R . . . .
C14 C 0.2417(7) -0.0624(6) 0.4802(2) 0.072(2) Uani 1 1 d . . . . .
H14 H 0.1678 -0.0408 0.4728 0.087 Uiso 1 1 calc R . . . .
C15 C 0.2480(8) -0.1082(5) 0.5116(2) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.1775 -0.1180 0.5251 0.086 Uiso 1 1 calc R . . . .
C16 C 0.3544(8) -0.1383(4) 0.52291(19) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.3562 -0.1680 0.5443 0.080 Uiso 1 1 calc R . . . .
C17 C 0.4657(7) -0.1264(4) 0.50309(17) 0.0550(18) Uani 1 1 d . . . . .
C18 C 0.5788(7) -0.1597(4) 0.51576(17) 0.0555(18) Uani 1 1 d . . . . .
C19 C 0.5868(9) -0.2084(5) 0.5464(2) 0.077(2) Uani 1 1 d . . . . .
H19 H 0.5153 -0.2222 0.5586 0.092 Uiso 1 1 calc R . . . .
C20 C 0.6937(10) -0.2365(5) 0.5593(2) 0.084(3) Uani 1 1 d . . . . .
H20 H 0.6943 -0.2695 0.5796 0.101 Uiso 1 1 calc R . . . .
C21 C 0.8020(9) -0.2167(5) 0.5425(2) 0.083(3) Uani 1 1 d . . . . .
H21 H 0.8757 -0.2353 0.5517 0.099 Uiso 1 1 calc R . . . .
C22 C 0.7996(8) -0.1695(5) 0.5124(2) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.8729 -0.1555 0.5013 0.084 Uiso 1 1 calc R . . . .
C23 C 0.6902(7) -0.1414(4) 0.49747(17) 0.0533(17) Uani 1 1 d . . . . .
C24 C 0.3408(5) 0.1046(4) 0.3575(2) 0.0568(18) Uani 1 1 d . . . . .
H24A H 0.2972 0.1420 0.3428 0.085 Uiso 1 1 calc GR . . . .
H24B H 0.3318 0.1180 0.3829 0.085 Uiso 1 1 calc GR . . . .
H24C H 0.3088 0.0527 0.3533 0.085 Uiso 1 1 calc GR . . . .
C25 C 0.8838(5) 0.1633(4) 0.32680(19) 0.0509(17) Uani 1 1 d . . . . .
C26 C 0.8301(6) 0.1964(4) 0.35941(19) 0.0501(16) Uani 1 1 d . . . . .
C27 C 0.7080(5) 0.2208(3) 0.35090(16) 0.0357(13) Uani 1 1 d . . . . .
C28 C 0.6861(5) 0.2019(3) 0.31343(16) 0.0374(13) Uani 1 1 d . . . . .
C29 C 0.7938(5) 0.1675(4) 0.29929(19) 0.0466(16) Uani 1 1 d . . . . .
C30 C 1.0153(6) 0.1415(5) 0.3209(3) 0.086(3) Uani 1 1 d . . . . .
H30A H 1.0524 0.1294 0.3440 0.128 Uiso 1 1 calc GR . . . .
H30B H 1.0574 0.1848 0.3097 0.128 Uiso 1 1 calc GR . . . .
H30C H 1.0199 0.0962 0.3051 0.128 Uiso 1 1 calc GR . . . .
C31 C 0.8957(7) 0.2110(4) 0.3948(2) 0.077(2) Uani 1 1 d . . . . .
H31A H 0.8374 0.2211 0.4138 0.115 Uiso 1 1 calc GR . . . .
H31B H 0.9485 0.2557 0.3921 0.115 Uiso 1 1 calc GR . . . .
H31C H 0.9433 0.1654 0.4010 0.115 Uiso 1 1 calc GR . . . .
C32 C 0.6237(7) 0.2642(4) 0.37489(19) 0.0620(19) Uani 1 1 d . . . . .
H32A H 0.5447 0.2400 0.3740 0.093 Uiso 1 1 calc GR . . . .
H32B H 0.6178 0.3178 0.3667 0.093 Uiso 1 1 calc GR . . . .
H32C H 0.6538 0.2630 0.3996 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.5769(6) 0.2249(4) 0.29155(18) 0.0554(17) Uani 1 1 d . . . . .
H33A H 0.5510 0.1810 0.2769 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.5972 0.2684 0.2759 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.5121 0.2400 0.3078 0.083 Uiso 1 1 calc GR . . . .
C34 C 0.8151(7) 0.1502(5) 0.2591(2) 0.072(2) Uani 1 1 d . . . . .
H34A H 0.8907 0.1224 0.2563 0.108 Uiso 1 1 calc GR . . . .
H34B H 0.8186 0.1989 0.2458 0.108 Uiso 1 1 calc GR . . . .
H34C H 0.7495 0.1185 0.2499 0.108 Uiso 1 1 calc GR . . . .
C35 C 0.5913(6) -0.0068(4) 0.27278(17) 0.063(2) Uani 1 1 d . . . . .
H35A H 0.5111 0.0030 0.2823 0.095 Uiso 1 1 calc GR . . . .
H35B H 0.5898 -0.0532 0.2577 0.095 Uiso 1 1 calc GR . . . .
H35C H 0.6172 0.0375 0.2584 0.095 Uiso 1 1 calc GR . . . .
C36 C 0.6368(6) -0.1092(4) 0.3318(2) 0.0572(18) Uani 1 1 d . . . . .
H36A H 0.6887 -0.1246 0.3517 0.086 Uiso 1 1 calc GR . . . .
H36B H 0.6333 -0.1510 0.3141 0.086 Uiso 1 1 calc GR . . . .
H36C H 0.5563 -0.0988 0.3409 0.086 Uiso 1 1 calc GR . . . .
C37 C 0.8366(6) -0.0555(4) 0.2900(2) 0.0631(19) Uani 1 1 d . . . . .
H37A H 0.8693 -0.0149 0.2745 0.095 Uiso 1 1 calc GR . . . .
H37B H 0.8205 -0.1017 0.2756 0.095 Uiso 1 1 calc GR . . . .
H37C H 0.8944 -0.0680 0.3088 0.095 Uiso 1 1 calc GR . . . .
Ir1 Ir 0.71960(2) 0.08840(2) 0.34582(2) 0.03193(12) Uani 1 1 d . . . . .
O1 O 0.4700(4) 0.1062(3) 0.34766(11) 0.0472(11) Uani 1 1 d . . . . .
P1 P 0.69688(13) -0.02139(9) 0.31051(4) 0.0383(4) Uani 1 1 d . . . . .
P2 P 0.24235(19) -0.13193(15) 0.32465(8) 0.0695(6) Uani 1 1 d . . . . .
F1A F 0.3465(16) -0.1885(11) 0.3389(8) 0.155(10) Uani 0.438(19) 1 d D U P A 1
F2A F 0.3360(16) -0.0764(12) 0.3090(7) 0.126(9) Uani 0.438(19) 1 d D . P A 1
F3A F 0.1394(17) -0.0733(12) 0.3173(6) 0.155(9) Uani 0.438(19) 1 d D U P A 1
F4A F 0.1488(17) -0.1839(12) 0.3478(6) 0.125(9) Uani 0.438(19) 1 d D . P A 1
F5A F 0.228(2) -0.1762(14) 0.2906(6) 0.165(11) Uani 0.438(19) 1 d D U P A 1
F6A F 0.255(2) -0.0891(12) 0.3658(5) 0.125(8) Uani 0.438(19) 1 d D . P A 1
F1B F 0.3572(10) -0.1707(9) 0.3022(5) 0.154(7) Uani 0.562(19) 1 d D . P A 2
F2B F 0.2835(17) -0.0514(9) 0.3027(5) 0.130(7) Uani 0.562(19) 1 d D U P A 2
F3B F 0.1330(14) -0.0929(12) 0.3368(6) 0.187(9) Uani 0.562(19) 1 d D U P A 2
F4B F 0.2097(17) -0.2133(9) 0.3373(5) 0.162(10) Uani 0.562(19) 1 d D . P A 2
F5B F 0.1674(12) -0.1505(8) 0.2862(4) 0.111(5) Uani 0.562(19) 1 d D U P A 2
F6B F 0.3234(16) -0.1116(11) 0.3548(4) 0.148(8) Uani 0.562(19) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.431(8) . ?
C1 Ir1 1.955(6) . ?
C1 O1 1.334(7) . ?
C2 C3 1.363(8) . ?
C3 C4 1.453(7) . ?
C3 C11 1.486(8) . ?
C4 C5 1.395(8) . ?
C4 C9 1.416(8) . ?
C5 C6 1.420(7) . ?
C5 Ir1 2.036(5) . ?
C6 C7 1.380(8) . ?
C7 C8 1.388(9) . ?
C8 C9 1.363(9) . ?
C9 C10 1.485(9) . ?
C10 C11 1.384(9) . ?
C10 C23 1.439(8) . ?
C11 C12 1.454(8) . ?
C12 C13 1.409(10) . ?
C12 C17 1.421(9) . ?
C13 C14 1.367(10) . ?
C14 C15 1.389(12) . ?
C15 C16 1.339(11) . ?
C16 C17 1.434(10) . ?
C17 C18 1.439(10) . ?
C18 C19 1.395(9) . ?
C18 C23 1.427(10) . ?
C19 C20 1.350(12) . ?
C20 C21 1.377(13) . ?
C21 C22 1.363(10) . ?
C22 C23 1.402(11) . ?
C24 O1 1.462(7) . ?
C25 C26 1.443(9) . ?
C25 C29 1.410(9) . ?
C25 C30 1.504(8) . ?
C25 Ir1 2.312(6) . ?
C26 C27 1.436(9) . ?
C26 C31 1.499(9) . ?
C26 Ir1 2.252(6) . ?
C27 C28 1.425(8) . ?
C27 C32 1.471(8) . ?
C27 Ir1 2.257(5) . ?
C28 C29 1.416(8) . ?
C28 C33 1.492(8) . ?
C28 Ir1 2.290(5) . ?
C29 C34 1.513(9) . ?
C29 Ir1 2.313(6) . ?
C35 P1 1.817(6) . ?
C36 P1 1.805(7) . ?
C37 P1 1.802(6) . ?
Ir1 P1 2.2790(16) . ?
P2 F1A 1.580(14) . ?
P2 F2A 1.507(15) . ?
P2 F3A 1.529(15) . ?
P2 F4A 1.595(15) . ?
P2 F5A 1.460(18) . ?
P2 F6A 1.675(18) . ?
P2 F1B 1.640(11) . ?
P2 F2B 1.646(14) . ?
P2 F3B 1.440(12) . ?
P2 F4B 1.500(13) . ?
P2 F5B 1.656(11) . ?
P2 F6B 1.457(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ir1 131.4(4) . . ?
O1 C1 C2 116.1(5) . . ?
O1 C1 Ir1 112.5(4) . . ?
C3 C2 C1 122.9(5) . . ?
C2 C3 C4 123.4(5) . . ?
C2 C3 C11 130.0(5) . . ?
C4 C3 C11 106.5(5) . . ?
C5 C4 C3 127.5(5) . . ?
C5 C4 C9 123.7(5) . . ?
C9 C4 C3 108.8(5) . . ?
C4 C5 C6 114.4(5) . . ?
C4 C5 Ir1 124.6(4) . . ?
C6 C5 Ir1 121.0(4) . . ?
C7 C6 C5 121.9(6) . . ?
C6 C7 C8 121.7(6) . . ?
C9 C8 C7 118.8(6) . . ?
C4 C9 C10 107.4(5) . . ?
C8 C9 C4 119.5(6) . . ?
C8 C9 C10 133.1(6) . . ?
C11 C10 C9 108.8(5) . . ?
C11 C10 C23 121.4(6) . . ?
C23 C10 C9 129.8(6) . . ?
C10 C11 C3 108.5(5) . . ?
C10 C11 C12 122.2(6) . . ?
C12 C11 C3 129.1(6) . . ?
C13 C12 C11 125.2(6) . . ?
C13 C12 C17 118.6(6) . . ?
C17 C12 C11 116.3(6) . . ?
C14 C13 C12 122.0(7) . . ?
C13 C14 C15 119.5(9) . . ?
C16 C15 C14 120.7(7) . . ?
C15 C16 C17 122.3(7) . . ?
C12 C17 C16 117.0(7) . . ?
C12 C17 C18 122.0(6) . . ?
C16 C17 C18 121.1(6) . . ?
C19 C18 C17 123.0(7) . . ?
C19 C18 C23 116.8(7) . . ?
C23 C18 C17 120.1(6) . . ?
C20 C19 C18 122.8(8) . . ?
C19 C20 C21 120.6(8) . . ?
C22 C21 C20 119.1(9) . . ?
C21 C22 C23 122.0(9) . . ?
C18 C23 C10 117.8(6) . . ?
C22 C23 C10 123.6(7) . . ?
C22 C23 C18 118.5(7) . . ?
C26 C25 C30 127.3(7) . . ?
C26 C25 Ir1 69.3(3) . . ?
C29 C25 C26 106.4(6) . . ?
C29 C25 C30 125.5(7) . . ?
C29 C25 Ir1 72.3(3) . . ?
C30 C25 Ir1 130.9(5) . . ?
C25 C26 C31 125.4(7) . . ?
C25 C26 Ir1 73.8(3) . . ?
C27 C26 C25 108.3(5) . . ?
C27 C26 C31 125.9(7) . . ?
C27 C26 Ir1 71.6(3) . . ?
C31 C26 Ir1 125.6(5) . . ?
C26 C27 C32 127.0(6) . . ?
C26 C27 Ir1 71.2(3) . . ?
C28 C27 C26 107.5(5) . . ?
C28 C27 C32 125.3(6) . . ?
C28 C27 Ir1 73.0(3) . . ?
C32 C27 Ir1 125.6(4) . . ?
C27 C28 C33 126.2(5) . . ?
C27 C28 Ir1 70.5(3) . . ?
C29 C28 C27 107.6(5) . . ?
C29 C28 C33 125.6(6) . . ?
C29 C28 Ir1 73.0(3) . . ?
C33 C28 Ir1 128.7(4) . . ?
C25 C29 C28 110.2(6) . . ?
C25 C29 C34 124.9(6) . . ?
C25 C29 Ir1 72.2(4) . . ?
C28 C29 C34 124.2(6) . . ?
C28 C29 Ir1 71.2(3) . . ?
C34 C29 Ir1 130.8(5) . . ?
C1 Ir1 C5 89.9(2) . . ?
C1 Ir1 C25 157.1(2) . . ?
C1 Ir1 C26 123.8(2) . . ?
C1 Ir1 C27 95.7(2) . . ?
C1 Ir1 C28 101.4(2) . . ?
C1 Ir1 C29 134.2(2) . . ?
C1 Ir1 P1 87.78(18) . . ?
C5 Ir1 C25 103.1(2) . . ?
C5 Ir1 C26 97.0(2) . . ?
C5 Ir1 C27 124.3(2) . . ?
C5 Ir1 C28 158.0(2) . . ?
C5 Ir1 C29 135.8(2) . . ?
C5 Ir1 P1 86.83(17) . . ?
C25 Ir1 C29 35.5(2) . . ?
C26 Ir1 C25 36.8(2) . . ?
C26 Ir1 C27 37.1(2) . . ?
C26 Ir1 C28 61.0(2) . . ?
C26 Ir1 C29 60.0(2) . . ?
C26 Ir1 P1 148.04(19) . . ?
C27 Ir1 C25 61.4(2) . . ?
C27 Ir1 C28 36.5(2) . . ?
C27 Ir1 C29 60.2(2) . . ?
C27 Ir1 P1 148.60(16) . . ?
C28 Ir1 C25 60.5(2) . . ?
C28 Ir1 C29 35.8(2) . . ?
P1 Ir1 C25 111.38(18) . . ?
P1 Ir1 C28 112.19(16) . . ?
P1 Ir1 C29 95.58(18) . . ?
C1 O1 C24 124.4(5) . . ?
C35 P1 Ir1 112.8(2) . . ?
C36 P1 C35 101.9(3) . . ?
C36 P1 Ir1 118.1(2) . . ?
C37 P1 C35 105.7(4) . . ?
C37 P1 C36 103.0(3) . . ?
C37 P1 Ir1 113.9(3) . . ?
F1A P2 F4A 87.5(8) . . ?
F1A P2 F6A 84.9(8) . . ?
F2A P2 F1A 90.7(8) . . ?
F2A P2 F3A 91.7(9) . . ?
F2A P2 F4A 170.2(13) . . ?
F2A P2 F6A 90.8(12) . . ?
F3A P2 F1A 170.9(11) . . ?
F3A P2 F4A 88.7(8) . . ?
F3A P2 F6A 86.3(8) . . ?
F4A P2 F6A 79.5(11) . . ?
F5A P2 F1A 92.6(9) . . ?
F5A P2 F2A 94.2(14) . . ?
F5A P2 F3A 96.0(9) . . ?
F5A P2 F4A 95.6(12) . . ?
F5A P2 F6A 174.5(13) . . ?
F1B P2 F2B 83.1(6) . . ?
F1B P2 F5B 83.2(6) . . ?
F2B P2 F5B 83.2(7) . . ?
F3B P2 F1B 168.0(9) . . ?
F3B P2 F2B 89.8(8) . . ?
F3B P2 F4B 97.4(8) . . ?
F3B P2 F5B 86.3(10) . . ?
F3B P2 F6B 99.6(9) . . ?
F4B P2 F1B 88.2(8) . . ?
F4B P2 F2B 168.3(9) . . ?
F4B P2 F5B 88.2(7) . . ?
F6B P2 F1B 90.2(7) . . ?
F6B P2 F2B 90.2(8) . . ?
F6B P2 F4B 97.5(8) . . ?
F6B P2 F5B 171.2(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_Complex_6
_database_code_depnum_ccdc_archive 'CCDC 1940394'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-12
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C37 H39 Ir O P, F6 P'
_chemical_formula_sum            'C37 H39 F6 Ir O P2'
_chemical_formula_weight         867.84
_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 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2950 0.4340 '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                   8.7814(5)
_cell_length_b                   11.3836(5)
_cell_length_c                   17.6844(7)
_cell_angle_alpha                78.913(2)
_cell_angle_beta                 80.872(3)
_cell_angle_gamma                89.868(3)
_cell_volume                     1712.11(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5586
_cell_measurement_temperature    297
_cell_measurement_theta_max      65.61
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.213
_exptl_absorpt_coefficient_mu    8.972
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.3087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1287 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.4101. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13587
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        63.471
_diffrn_reflns_theta_max         63.471
_diffrn_reflns_theta_min         2.580
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4580
_reflns_number_total             5307
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.516
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.043
_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)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 C7(H7)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C12(H12), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2642(8) 0.2727(6) 0.1961(3) 0.0437(16) Uani 1 1 d . . . . .
C2 C 0.1666(8) 0.3154(6) 0.2571(3) 0.0388(14) Uani 1 1 d . . . . .
H2 H 0.104113 0.380245 0.245191 0.047 Uiso 1 1 calc R . . . .
C3 C 0.1655(7) 0.2603(6) 0.3331(3) 0.0364(13) Uani 1 1 d . . . . .
C4 C 0.2541(7) 0.1592(6) 0.3611(3) 0.0364(13) Uani 1 1 d . . . . .
C5 C 0.3655(7) 0.1024(5) 0.3186(3) 0.0335(13) Uani 1 1 d . . . . .
C6 C 0.4251(7) -0.0066(5) 0.3598(3) 0.0358(13) Uani 1 1 d . . . . .
C7 C 0.5385(8) -0.0752(6) 0.3246(4) 0.0436(15) Uani 1 1 d . . . . .
H7 H 0.567060 -0.051243 0.270851 0.052 Uiso 1 1 d R . . . .
C8 C 0.5905(10) -0.1796(7) 0.3643(4) 0.0547(18) Uani 1 1 d . . . . .
H8 H 0.665271 -0.223199 0.339104 0.066 Uiso 1 1 calc R . . . .
C9 C 0.5300(11) -0.2188(7) 0.4422(4) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.564445 -0.289370 0.469313 0.074 Uiso 1 1 calc R . . . .
C10 C 0.4225(10) -0.1569(7) 0.4792(4) 0.0534(18) Uani 1 1 d . . . . .
H10 H 0.384986 -0.185875 0.531738 0.064 Uiso 1 1 calc R . . . .
C11 C 0.3641(9) -0.0495(6) 0.4418(3) 0.0426(15) Uani 1 1 d . . . . .
C12 C 0.2534(9) 0.0149(6) 0.4819(3) 0.0459(16) Uani 1 1 d . . . . .
H12 H 0.216321 -0.012692 0.534558 0.055 Uiso 1 1 calc R . . . .
C13 C 0.1996(8) 0.1191(6) 0.4429(3) 0.0385(14) Uani 1 1 d . . . . .
C14 C 0.0872(8) 0.2034(6) 0.4691(3) 0.0385(14) Uani 1 1 d . . . . .
C15 C 0.0126(9) 0.2140(6) 0.5413(3) 0.0457(16) Uani 1 1 d . . . . .
H15 H 0.030564 0.159625 0.585197 0.055 Uiso 1 1 calc R . . . .
C16 C -0.0906(9) 0.3064(6) 0.5494(4) 0.0452(16) Uani 1 1 d . . . . .
C17 C -0.1688(11) 0.3222(8) 0.6227(4) 0.062(2) Uani 1 1 d . . . . .
H17 H -0.148856 0.271303 0.667646 0.074 Uiso 1 1 calc R . . . .
C18 C -0.2723(12) 0.4100(8) 0.6293(5) 0.069(2) Uani 1 1 d . . . . .
H18 H -0.321830 0.418307 0.678446 0.083 Uiso 1 1 calc R . . . .
C19 C -0.3054(12) 0.4887(9) 0.5623(5) 0.070(2) Uani 1 1 d . . . . .
H19 H -0.377640 0.547760 0.567068 0.084 Uiso 1 1 calc R . . . .
C20 C -0.2304(10) 0.4773(7) 0.4902(4) 0.0561(19) Uani 1 1 d . . . . .
H20 H -0.252993 0.529317 0.446271 0.067 Uiso 1 1 calc R . . . .
C21 C -0.1196(9) 0.3891(6) 0.4804(4) 0.0468(16) Uani 1 1 d . . . . .
C22 C -0.0390(8) 0.3782(6) 0.4068(4) 0.0430(15) Uani 1 1 d . . . . .
H22 H -0.055097 0.432060 0.362286 0.052 Uiso 1 1 calc R . . . .
C23 C 0.0621(8) 0.2889(6) 0.4009(3) 0.0391(14) Uani 1 1 d . . . . .
C24 C 0.7109(8) 0.1709(7) 0.1507(4) 0.0463(16) Uani 1 1 d . . . . .
C25 C 0.7028(8) 0.2020(7) 0.2258(3) 0.0456(16) Uani 1 1 d . . . . .
C26 C 0.6210(8) 0.3096(6) 0.2268(4) 0.0454(16) Uani 1 1 d . . . . .
C27 C 0.5892(8) 0.3529(6) 0.1478(4) 0.0471(16) Uani 1 1 d . . . . .
C28 C 0.6365(9) 0.2672(8) 0.1030(4) 0.0547(19) Uani 1 1 d . . . . .
C29 C 0.7926(10) 0.0710(8) 0.1217(5) 0.064(2) Uani 1 1 d . . . . .
H29A H 0.805261 0.008616 0.165040 0.095 Uiso 1 1 calc GR . . . .
H29B H 0.892122 0.099094 0.092963 0.095 Uiso 1 1 calc GR . . . .
H29C H 0.733707 0.040133 0.088095 0.095 Uiso 1 1 calc GR . . . .
C30 C 0.7801(9) 0.1384(8) 0.2918(4) 0.0566(19) Uani 1 1 d . . . . .
H30A H 0.875945 0.179238 0.291157 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.799473 0.057517 0.285633 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.713997 0.138077 0.340604 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.6020(11) 0.3776(8) 0.2927(5) 0.069(2) Uani 1 1 d . . . . .
H31A H 0.595752 0.322198 0.341558 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.509256 0.422298 0.292328 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.689018 0.431556 0.286335 0.103 Uiso 1 1 calc GR . . . .
C32 C 0.5239(13) 0.4725(8) 0.1215(6) 0.081(3) Uani 1 1 d . . . . .
H32A H 0.442450 0.487949 0.161101 0.122 Uiso 1 1 calc GR . . . .
H32B H 0.483693 0.472755 0.074024 0.122 Uiso 1 1 calc GR . . . .
H32C H 0.603605 0.533448 0.112413 0.122 Uiso 1 1 calc GR . . . .
C33 C 0.6357(12) 0.2788(10) 0.0174(4) 0.079(3) Uani 1 1 d . . . . .
H33A H 0.640685 0.200842 0.004149 0.119 Uiso 1 1 calc GR . . . .
H33B H 0.723242 0.327123 -0.011304 0.119 Uiso 1 1 calc GR . . . .
H33C H 0.542579 0.316045 0.004334 0.119 Uiso 1 1 calc GR . . . .
C34 C 0.1087(12) 0.3830(10) 0.1052(4) 0.080(3) Uani 1 1 d . . . . .
H34A H 0.102918 0.391663 0.050618 0.119 Uiso 1 1 calc GR . . . .
H34B H 0.122257 0.460578 0.117358 0.119 Uiso 1 1 calc GR . . . .
H34C H 0.015056 0.345351 0.135523 0.119 Uiso 1 1 calc GR . . . .
C35 C 0.2948(14) 0.0684(9) 0.0631(5) 0.084(3) Uani 1 1 d . . . . .
H35A H 0.388618 0.067029 0.027180 0.126 Uiso 1 1 calc GR . . . .
H35B H 0.252758 0.146844 0.054158 0.126 Uiso 1 1 calc GR . . . .
H35C H 0.221696 0.010812 0.055597 0.126 Uiso 1 1 calc GR . . . .
C36 C 0.4201(11) -0.1141(8) 0.1648(6) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.362499 -0.161819 0.139365 0.108 Uiso 1 1 calc GR . . . .
H36B H 0.418203 -0.153286 0.218134 0.108 Uiso 1 1 calc GR . . . .
H36C H 0.524953 -0.104247 0.138432 0.108 Uiso 1 1 calc GR . . . .
C37 C 0.1446(11) -0.0077(9) 0.2178(6) 0.078(3) Uani 1 1 d . . . . .
H37A H 0.094626 -0.064277 0.195262 0.117 Uiso 1 1 calc GR . . . .
H37B H 0.084600 0.062939 0.217090 0.117 Uiso 1 1 calc GR . . . .
H37C H 0.153726 -0.042781 0.270754 0.117 Uiso 1 1 calc GR . . . .
Ir1 Ir 0.45385(3) 0.18090(2) 0.20441(2) 0.03467(13) Uani 1 1 d . . . . .
O1 O 0.2378(6) 0.3102(5) 0.1232(2) 0.0532(13) Uani 1 1 d . . . . .
P1 P 0.3346(2) 0.03156(17) 0.16202(10) 0.0475(4) Uani 1 1 d . . . . .
F1 F 1.0908(10) -0.3240(10) 0.1604(6) 0.151(3) Uani 1 1 d . . . . .
F2 F 0.8970(12) -0.2320(10) 0.2235(6) 0.163(4) Uani 1 1 d . U . . .
F3 F 0.7522(15) -0.2791(14) 0.1469(11) 0.231(6) Uani 1 1 d . U . . .
F4 F 0.9453(13) -0.3648(9) 0.0811(6) 0.161(4) Uani 1 1 d . U . . .
F5 F 0.9717(18) -0.1783(9) 0.0987(6) 0.192(5) Uani 1 1 d . . . . .
F6 F 0.8832(15) -0.4262(9) 0.2048(8) 0.199(6) Uani 1 1 d . . . . .
P2 P 0.9169(4) -0.3030(3) 0.1540(2) 0.0870(8) 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
C1 C2 1.429(9) . ?
C1 Ir1 1.975(8) . ?
C1 O1 1.334(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(8) . ?
C3 C4 1.439(9) . ?
C3 C23 1.473(9) . ?
C4 C5 1.375(9) . ?
C4 C13 1.435(8) . ?
C5 C6 1.454(8) . ?
C5 Ir1 2.072(5) . ?
C6 C7 1.407(10) . ?
C6 C11 1.453(8) . ?
C7 H7 0.9297 . ?
C7 C8 1.376(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.340(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.411(10) . ?
C11 C12 1.401(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(9) . ?
C13 C14 1.459(10) . ?
C14 C15 1.367(9) . ?
C14 C23 1.443(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(10) . ?
C16 C17 1.411(10) . ?
C16 C21 1.447(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.358(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.411(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.412(11) . ?
C21 C22 1.407(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.356(10) . ?
C24 C25 1.431(9) . ?
C24 C28 1.468(10) . ?
C24 C29 1.475(11) . ?
C24 Ir1 2.317(7) . ?
C25 C26 1.420(11) . ?
C25 C30 1.506(9) . ?
C25 Ir1 2.298(6) . ?
C26 C27 1.461(9) . ?
C26 C31 1.507(10) . ?
C26 Ir1 2.208(6) . ?
C27 C28 1.393(11) . ?
C27 C32 1.495(11) . ?
C27 Ir1 2.265(6) . ?
C28 C33 1.496(10) . ?
C28 Ir1 2.274(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 O1 1.444(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 P1 1.808(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 P1 1.814(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 P1 1.808(9) . ?
Ir1 P1 2.3011(17) . ?
F1 P2 1.564(9) . ?
F2 P2 1.583(8) . ?
F3 P2 1.491(13) . ?
F4 P2 1.570(9) . ?
F5 P2 1.588(10) . ?
F6 P2 1.515(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ir1 127.3(4) . . ?
O1 C1 C2 117.6(6) . . ?
O1 C1 Ir1 114.5(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 127.0(6) . . ?
C2 C3 C23 125.1(6) . . ?
C4 C3 C23 107.7(5) . . ?
C5 C4 C3 128.0(5) . . ?
C5 C4 C13 123.6(6) . . ?
C13 C4 C3 108.2(6) . . ?
C4 C5 C6 116.8(5) . . ?
C4 C5 Ir1 119.8(4) . . ?
C6 C5 Ir1 123.2(5) . . ?
C7 C6 C5 123.7(5) . . ?
C7 C6 C11 117.2(6) . . ?
C11 C6 C5 119.1(6) . . ?
C6 C7 H7 115.6 . . ?
C8 C7 C6 122.7(6) . . ?
C8 C7 H7 121.3 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(7) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(7) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(7) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C6 117.4(6) . . ?
C12 C11 C6 120.8(6) . . ?
C12 C11 C10 121.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 H12 120.1 . . ?
C4 C13 C14 108.6(5) . . ?
C12 C13 C4 119.7(6) . . ?
C12 C13 C14 131.7(6) . . ?
C15 C14 C13 132.6(6) . . ?
C15 C14 C23 120.1(6) . . ?
C23 C14 C13 107.4(5) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(6) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 122.5(6) . . ?
C15 C16 C21 119.3(6) . . ?
C17 C16 C21 118.2(7) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(7) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 117.9(7) . . ?
C22 C21 C16 119.5(7) . . ?
C22 C21 C20 122.6(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C14 C23 C3 107.8(6) . . ?
C22 C23 C3 131.3(6) . . ?
C22 C23 C14 120.9(6) . . ?
C25 C24 C28 106.3(6) . . ?
C25 C24 C29 128.2(7) . . ?
C25 C24 Ir1 71.2(4) . . ?
C28 C24 C29 125.1(6) . . ?
C28 C24 Ir1 69.7(4) . . ?
C29 C24 Ir1 129.2(5) . . ?
C24 C25 C30 126.1(7) . . ?
C24 C25 Ir1 72.7(4) . . ?
C26 C25 C24 109.3(6) . . ?
C26 C25 C30 124.4(6) . . ?
C26 C25 Ir1 68.2(4) . . ?
C30 C25 Ir1 129.3(5) . . ?
C25 C26 C27 107.1(6) . . ?
C25 C26 C31 125.1(7) . . ?
C25 C26 Ir1 75.1(4) . . ?
C27 C26 C31 126.7(7) . . ?
C27 C26 Ir1 73.0(4) . . ?
C31 C26 Ir1 127.0(5) . . ?
C26 C27 C32 123.9(8) . . ?
C26 C27 Ir1 68.9(4) . . ?
C28 C27 C26 108.3(6) . . ?
C28 C27 C32 127.7(7) . . ?
C28 C27 Ir1 72.5(4) . . ?
C32 C27 Ir1 126.6(6) . . ?
C24 C28 C33 124.5(8) . . ?
C24 C28 Ir1 73.0(4) . . ?
C27 C28 C24 108.7(6) . . ?
C27 C28 C33 126.2(8) . . ?
C27 C28 Ir1 71.8(4) . . ?
C33 C28 Ir1 128.5(6) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C34 H34A 109.5 . . ?
O1 C34 H34B 109.5 . . ?
O1 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P1 C37 H37A 109.5 . . ?
P1 C37 H37B 109.5 . . ?
P1 C37 H37C 109.5 . . ?
C1 Ir1 C5 90.3(2) . . ?
C1 Ir1 C24 144.4(2) . . ?
C1 Ir1 C25 140.9(3) . . ?
C1 Ir1 C26 104.3(3) . . ?
C1 Ir1 C27 87.6(3) . . ?
C1 Ir1 C28 107.3(3) . . ?
C1 Ir1 P1 87.45(18) . . ?
C5 Ir1 C24 123.0(2) . . ?
C5 Ir1 C25 95.6(2) . . ?
C5 Ir1 C26 99.2(2) . . ?
C5 Ir1 C27 134.1(2) . . ?
C5 Ir1 C28 156.6(2) . . ?
C5 Ir1 P1 89.43(16) . . ?
C25 Ir1 C24 36.1(2) . . ?
C25 Ir1 P1 131.0(2) . . ?
C26 Ir1 C24 61.8(3) . . ?
C26 Ir1 C25 36.7(3) . . ?
C26 Ir1 C27 38.1(2) . . ?
C26 Ir1 C28 62.1(3) . . ?
C26 Ir1 P1 165.3(2) . . ?
C27 Ir1 C24 61.0(3) . . ?
C27 Ir1 C25 61.0(2) . . ?
C27 Ir1 C28 35.8(3) . . ?
C27 Ir1 P1 136.19(18) . . ?
C28 Ir1 C24 37.3(3) . . ?
C28 Ir1 C25 61.0(2) . . ?
C28 Ir1 P1 106.2(2) . . ?
P1 Ir1 C24 103.54(18) . . ?
C1 O1 C34 122.6(6) . . ?
C35 P1 C36 102.2(5) . . ?
C35 P1 C37 102.2(5) . . ?
C35 P1 Ir1 115.8(3) . . ?
C36 P1 Ir1 120.6(3) . . ?
C37 P1 C36 101.8(5) . . ?
C37 P1 Ir1 111.9(3) . . ?
F1 P2 F2 91.5(6) . . ?
F1 P2 F4 86.8(5) . . ?
F1 P2 F5 86.8(7) . . ?
F2 P2 F5 86.2(6) . . ?
F3 P2 F1 178.3(8) . . ?
F3 P2 F2 88.0(7) . . ?
F3 P2 F4 93.6(7) . . ?
F3 P2 F5 91.5(8) . . ?
F3 P2 F6 94.6(9) . . ?
F4 P2 F2 175.4(6) . . ?
F4 P2 F5 89.4(6) . . ?
F6 P2 F1 87.1(7) . . ?
F6 P2 F2 96.0(7) . . ?
F6 P2 F4 88.2(7) . . ?
F6 P2 F5 173.5(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_Complex_9_BPh4
_database_code_depnum_ccdc_archive 'CCDC 1940400'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C41 H41 Ir O P, C24 H20 B'
_chemical_formula_sum            'C65 H61 B Ir O P'
_chemical_formula_weight         1092.11
_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 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.1444(3)
_cell_length_b                   24.2099(6)
_cell_length_c                   39.1676(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10567.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296
_cell_measurement_theta_max      66.089
_cell_measurement_theta_min      4.294
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.493
_exptl_absorpt_coefficient_mu    5.489
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1304 before and 0.0547 after correction. The Ratio of minimum to maximum transmission is 0.5165. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            30629
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        66.395
_diffrn_reflns_theta_max         66.395
_diffrn_reflns_theta_min         4.511
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8214
_reflns_number_total             8818
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.460
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.000018(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.087
_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)+(0.0504P)²+19.5681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8479(4) 0.43965(16) 0.62540(11) 0.0350(9) Uani 1 1 d . . . . .
C2 C 0.9434(4) 0.42898(17) 0.64793(11) 0.0379(9) Uani 1 1 d . . . . .
H2 H 1.003383 0.455517 0.649865 0.045 Uiso 1 1 calc R . . . .
C3 C 0.9537(4) 0.38218(16) 0.66714(9) 0.0312(8) Uani 1 1 d . . . . .
C4 C 0.8707(4) 0.33623(16) 0.66513(9) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.7658(3) 0.33368(17) 0.64570(10) 0.0310(8) Uani 1 1 d . . . . .
C6 C 0.6985(3) 0.28614(17) 0.65059(11) 0.0351(9) Uani 1 1 d . . . . .
H6 H 0.624350 0.283571 0.639790 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7361(4) 0.24171(17) 0.67097(10) 0.0351(8) Uani 1 1 d . . . . .
C8 C 0.6570(4) 0.19595(18) 0.67636(12) 0.0429(10) Uani 1 1 d . . . . .
H8 H 0.580624 0.196862 0.666801 0.051 Uiso 1 1 calc R . . . .
C9 C 0.6899(4) 0.15184(19) 0.69479(12) 0.0437(10) Uani 1 1 d . . . . .
H9 H 0.634438 0.124119 0.699370 0.052 Uiso 1 1 calc R . . . .
C10 C 0.8107(4) 0.14710(18) 0.70756(11) 0.0390(9) Uani 1 1 d . . . . .
C11 C 0.8500(5) 0.09722(18) 0.72199(12) 0.0468(11) Uani 1 1 d . . . . .
H11 H 0.794702 0.069272 0.726210 0.056 Uiso 1 1 calc R . . . .
C12 C 0.9666(5) 0.0891(2) 0.72986(12) 0.0525(12) Uani 1 1 d . . . . .
H12 H 0.990556 0.056429 0.740355 0.063 Uiso 1 1 calc R . . . .
C13 C 1.0512(5) 0.1299(2) 0.72218(11) 0.0478(11) Uani 1 1 d . . . . .
H13 H 1.132243 0.123568 0.726230 0.057 Uiso 1 1 calc R . . . .
C14 C 1.0138(4) 0.17948(18) 0.70858(10) 0.0394(9) Uani 1 1 d . . . . .
H14 H 1.070583 0.206377 0.703414 0.047 Uiso 1 1 calc R . . . .
C15 C 0.8931(4) 0.19020(16) 0.70240(9) 0.0343(8) Uani 1 1 d . . . . .
C16 C 0.8499(4) 0.24232(16) 0.68747(9) 0.0322(8) Uani 1 1 d . . . . .
C17 C 0.9118(3) 0.29306(16) 0.68659(9) 0.0303(8) Uani 1 1 d . . . . .
C18 C 1.0138(3) 0.31639(17) 0.70658(9) 0.0332(8) Uani 1 1 d . . . . .
C19 C 1.0422(3) 0.36857(17) 0.69397(10) 0.0329(8) Uani 1 1 d . . . . .
C20 C 1.1329(4) 0.40176(17) 0.70972(10) 0.0351(9) Uani 1 1 d . . . . .
C21 C 1.1716(4) 0.45438(19) 0.69886(13) 0.0482(11) Uani 1 1 d . . . . .
H21 H 1.136878 0.469833 0.679499 0.058 Uiso 1 1 calc R . . . .
C22 C 1.2579(5) 0.4833(2) 0.71568(14) 0.0591(13) Uani 1 1 d . . . . .
H22 H 1.281721 0.517747 0.707578 0.071 Uiso 1 1 calc R . . . .
C23 C 1.3110(5) 0.4615(2) 0.74519(15) 0.0592(14) Uani 1 1 d . . . . .
H23 H 1.369107 0.481625 0.756875 0.071 Uiso 1 1 calc R . . . .
C24 C 1.2776(5) 0.4115(2) 0.75648(14) 0.0583(13) Uani 1 1 d . . . . .
H24 H 1.313792 0.397224 0.775968 0.070 Uiso 1 1 calc R . . . .
C25 C 1.1888(4) 0.3798(2) 0.73957(12) 0.0424(10) Uani 1 1 d . . . . .
C26 C 1.1524(4) 0.32782(19) 0.75251(11) 0.0467(11) Uani 1 1 d . . . . .
H26 H 1.187771 0.314567 0.772396 0.056 Uiso 1 1 calc R . . . .
C27 C 1.0673(4) 0.29673(18) 0.73677(11) 0.0403(9) Uani 1 1 d . . . . .
H27 H 1.044710 0.262790 0.745843 0.048 Uiso 1 1 calc R . . . .
C28 C 0.9310(6) 0.5327(2) 0.61835(19) 0.0763(19) Uani 1 1 d . . . . .
H28A H 0.912000 0.565038 0.605214 0.115 Uiso 1 1 calc GR . . . .
H28B H 1.010191 0.520241 0.612612 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.927634 0.541502 0.642235 0.115 Uiso 1 1 calc GR . . . .
C29 C 0.5375(4) 0.41043(19) 0.58053(11) 0.0431(10) Uani 1 1 d . . . . .
C30 C 0.5769(4) 0.46141(19) 0.59346(12) 0.0464(11) Uani 1 1 d . . . . .
C31 C 0.5699(4) 0.4575(2) 0.63027(13) 0.0486(11) Uani 1 1 d . . . . .
C32 C 0.5256(4) 0.4049(2) 0.63897(11) 0.0439(10) Uani 1 1 d . . . . .
C33 C 0.5051(4) 0.37444(19) 0.60826(11) 0.0404(10) Uani 1 1 d . . . . .
C34 C 0.5102(6) 0.3989(2) 0.54374(13) 0.0619(15) Uani 1 1 d . . . . .
H34A H 0.571432 0.414901 0.529636 0.093 Uiso 1 1 calc GR . . . .
H34B H 0.433820 0.414603 0.537932 0.093 Uiso 1 1 calc GR . . . .
H34C H 0.507883 0.359662 0.540089 0.093 Uiso 1 1 calc GR . . . .
C35 C 0.6025(6) 0.5113(2) 0.57287(17) 0.0695(16) Uani 1 1 d . . . . .
H35A H 0.652885 0.535915 0.585713 0.104 Uiso 1 1 calc GR . . . .
H35B H 0.528630 0.529647 0.567354 0.104 Uiso 1 1 calc GR . . . .
H35C H 0.642785 0.500836 0.552193 0.104 Uiso 1 1 calc GR . . . .
C36 C 0.5916(6) 0.5041(3) 0.65455(17) 0.0745(18) Uani 1 1 d . . . . .
H36A H 0.628813 0.490126 0.674914 0.112 Uiso 1 1 calc GR . . . .
H36B H 0.516592 0.521176 0.660283 0.112 Uiso 1 1 calc GR . . . .
H36C H 0.643461 0.530795 0.644049 0.112 Uiso 1 1 calc GR . . . .
C37 C 0.4903(5) 0.3848(3) 0.67399(14) 0.0656(15) Uani 1 1 d . . . . .
H37A H 0.504139 0.345792 0.675544 0.098 Uiso 1 1 calc GR . . . .
H37B H 0.406793 0.392393 0.677802 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.537447 0.403572 0.690926 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.4361(5) 0.3215(2) 0.60446(15) 0.0605(13) Uani 1 1 d . . . . .
H38A H 0.475772 0.298094 0.588195 0.091 Uiso 1 1 calc GR . . . .
H38B H 0.356359 0.329476 0.596639 0.091 Uiso 1 1 calc GR . . . .
H38C H 0.432157 0.303020 0.626126 0.091 Uiso 1 1 calc GR . . . .
C39 C 0.7351(6) 0.2905(3) 0.55708(17) 0.0747(17) Uani 1 1 d . . . . .
H39A H 0.709955 0.267641 0.575806 0.112 Uiso 1 1 calc GR . . . .
H39B H 0.787433 0.269744 0.542425 0.112 Uiso 1 1 calc GR . . . .
H39C H 0.665987 0.302266 0.544383 0.112 Uiso 1 1 calc GR . . . .
C40 C 0.8473(8) 0.3920(3) 0.53655(16) 0.085(2) Uani 1 1 d . . . . .
H40A H 0.774013 0.405592 0.526753 0.128 Uiso 1 1 calc GR . . . .
H40B H 0.889535 0.370339 0.519914 0.128 Uiso 1 1 calc GR . . . .
H40C H 0.896383 0.422610 0.543458 0.128 Uiso 1 1 calc GR . . . .
C41 C 0.9579(5) 0.3216(3) 0.58444(16) 0.0739(17) Uani 1 1 d . . . . .
H41A H 1.008693 0.350620 0.592812 0.111 Uiso 1 1 calc GR . . . .
H41B H 0.993957 0.305126 0.564640 0.111 Uiso 1 1 calc GR . . . .
H41C H 0.948052 0.294051 0.601849 0.111 Uiso 1 1 calc GR . . . .
Ir1 Ir 0.70551(2) 0.39475(2) 0.61410(2) 0.03094(9) Uani 1 1 d . . . . .
O1 O 0.8445(4) 0.48930(14) 0.61076(9) 0.0593(10) Uani 1 1 d . . . . .
P1 P 0.81321(11) 0.34976(5) 0.57319(3) 0.0443(3) Uani 1 1 d . . . . .
B1 B 1.2322(5) 0.1387(2) 0.59145(13) 0.0477(13) Uani 1 1 d . . . . .
C42 C 1.0886(4) 0.14636(19) 0.58583(11) 0.0443(10) Uani 1 1 d . . . . .
C43 C 1.0370(5) 0.1418(2) 0.55315(12) 0.0501(11) Uani 1 1 d . . . . .
H43 H 1.087107 0.136393 0.534460 0.060 Uiso 1 1 calc R . . . .
C44 C 0.9143(5) 0.1449(2) 0.54780(15) 0.0594(14) Uani 1 1 d . . . . .
H44 H 0.884115 0.142470 0.525714 0.071 Uiso 1 1 calc R . . . .
C45 C 0.8371(5) 0.1516(2) 0.57450(17) 0.0623(14) Uani 1 1 d . . . . .
H45 H 0.754861 0.153620 0.570755 0.075 Uiso 1 1 calc R . . . .
C46 C 0.8829(5) 0.1553(2) 0.60720(16) 0.0647(14) Uani 1 1 d . . . . .
H46 H 0.831176 0.159216 0.625681 0.078 Uiso 1 1 calc R . . . .
C47 C 1.0054(5) 0.1531(2) 0.61247(12) 0.0550(13) Uani 1 1 d . . . . .
H47 H 1.034081 0.156339 0.634672 0.066 Uiso 1 1 calc R . . . .
C48 C 1.2710(5) 0.1617(3) 0.62953(13) 0.0624(16) Uani 1 1 d . . . . .
C49 C 1.2470(6) 0.2165(3) 0.63842(15) 0.0733(17) Uani 1 1 d . U . . .
H49 H 1.208935 0.238606 0.622281 0.088 Uiso 1 1 calc R . . . .
C50 C 1.2759(7) 0.2406(4) 0.66982(18) 0.091(2) Uani 1 1 d . U . . .
H50 H 1.257808 0.277302 0.674529 0.109 Uiso 1 1 calc R . . . .
C51 C 1.3323(7) 0.2074(5) 0.69344(19) 0.099(2) Uani 1 1 d . U . . .
H51 H 1.352164 0.222357 0.714584 0.119 Uiso 1 1 calc R . . . .
C52 C 1.3594(6) 0.1553(5) 0.68723(17) 0.096(2) Uani 1 1 d . U . . .
H52 H 1.396959 0.134191 0.703931 0.115 Uiso 1 1 calc R . . . .
C53 C 1.3311(5) 0.1313(4) 0.65497(14) 0.0765(18) Uani 1 1 d . U . . .
H53 H 1.352722 0.094888 0.650646 0.092 Uiso 1 1 calc R . . . .
C54 C 1.2570(5) 0.0724(2) 0.58587(14) 0.0558(13) Uani 1 1 d . . . . .
C55 C 1.2192(5) 0.0331(3) 0.61023(19) 0.0742(19) Uani 1 1 d . . . . .
H55 H 1.183017 0.045495 0.630212 0.089 Uiso 1 1 calc R . . . .
C56 C 1.2339(6) -0.0225(4) 0.6055(3) 0.094(3) Uani 1 1 d . . . . .
H56 H 1.209242 -0.046747 0.622553 0.112 Uiso 1 1 calc R . . . .
C57 C 1.2830(8) -0.0426(3) 0.5769(3) 0.105(3) Uani 1 1 d . . . . .
H57 H 1.293707 -0.080427 0.574236 0.126 Uiso 1 1 calc R . . . .
C58 C 1.3175(8) -0.0065(3) 0.5514(2) 0.098(2) Uani 1 1 d . . . . .
H58 H 1.348997 -0.019999 0.531080 0.118 Uiso 1 1 calc R . . . .
C59 C 1.3052(6) 0.0494(3) 0.55631(18) 0.0762(18) Uani 1 1 d . . . . .
H59 H 1.330219 0.073084 0.539019 0.091 Uiso 1 1 calc R . . . .
C60 C 1.3101(4) 0.1766(2) 0.56427(11) 0.0456(11) Uani 1 1 d . . . . .
C61 C 1.4314(5) 0.1668(2) 0.55846(13) 0.0543(12) Uani 1 1 d . . . . .
H61 H 1.468460 0.138087 0.570185 0.065 Uiso 1 1 calc R . . . .
C62 C 1.4998(5) 0.1981(2) 0.53593(13) 0.0608(14) Uani 1 1 d . . . . .
H62 H 1.580109 0.189411 0.532351 0.073 Uiso 1 1 calc R . . . .
C63 C 1.4484(5) 0.2418(2) 0.51891(12) 0.0598(14) Uani 1 1 d . . . . .
H63 H 1.492967 0.262646 0.503525 0.072 Uiso 1 1 calc R . . . .
C64 C 1.3306(5) 0.2540(2) 0.52503(12) 0.0560(13) Uani 1 1 d . . . . .
H64 H 1.295468 0.284305 0.514349 0.067 Uiso 1 1 calc R . . . .
C65 C 1.2632(5) 0.2218(2) 0.54697(12) 0.0517(11) Uani 1 1 d . . . . .
H65 H 1.182861 0.230758 0.550289 0.062 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
C1 C2 1.406(6) . ?
C1 Ir1 1.974(4) . ?
C1 O1 1.332(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(6) . ?
C3 C4 1.450(5) . ?
C3 C19 1.478(5) . ?
C4 C5 1.396(6) . ?
C4 C17 1.417(5) . ?
C5 C6 1.387(6) . ?
C5 Ir1 2.042(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.404(6) . ?
C7 C8 1.431(6) . ?
C7 C16 1.423(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.340(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.441(7) . ?
C10 C11 1.403(6) . ?
C10 C15 1.404(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.350(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(6) . ?
C15 C16 1.472(5) . ?
C16 C17 1.409(6) . ?
C17 C18 1.491(5) . ?
C18 C19 1.393(6) . ?
C18 C27 1.407(6) . ?
C19 C20 1.431(6) . ?
C20 C21 1.411(6) . ?
C20 C25 1.428(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.402(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.343(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.417(7) . ?
C25 C26 1.415(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 O1 1.456(6) . ?
C29 C30 1.404(7) . ?
C29 C33 1.438(7) . ?
C29 C34 1.499(7) . ?
C29 Ir1 2.319(4) . ?
C30 C31 1.447(7) . ?
C30 C35 1.481(7) . ?
C30 Ir1 2.305(4) . ?
C31 C32 1.406(7) . ?
C31 C36 1.495(7) . ?
C31 Ir1 2.234(4) . ?
C32 C33 1.430(6) . ?
C32 C37 1.508(7) . ?
C32 Ir1 2.242(5) . ?
C33 C38 1.503(7) . ?
C33 Ir1 2.298(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 P1 1.794(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 P1 1.803(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 P1 1.806(6) . ?
Ir1 P1 2.2790(11) . ?
B1 C42 1.625(7) . ?
B1 C48 1.650(8) . ?
B1 C54 1.645(9) . ?
B1 C60 1.651(7) . ?
C42 C43 1.408(6) . ?
C42 C47 1.406(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.363(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.398(10) . ?
C48 C53 1.408(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.398(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.377(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.320(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.426(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.411(8) . ?
C54 C59 1.392(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.368(12) . ?
C56 H56 0.9300 . ?
C56 C57 1.339(13) . ?
C57 H57 0.9300 . ?
C57 C58 1.381(13) . ?
C58 H58 0.9300 . ?
C58 C59 1.375(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.392(7) . ?
C60 C65 1.390(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.390(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.367(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.383(7) . ?
C65 H65 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ir1 130.4(3) . . ?
O1 C1 C2 117.2(4) . . ?
O1 C1 Ir1 112.2(3) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 C1 124.2(4) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 C4 123.6(4) . . ?
C2 C3 C19 129.3(4) . . ?
C4 C3 C19 107.1(3) . . ?
C5 C4 C3 126.7(4) . . ?
C5 C4 C17 124.2(4) . . ?
C17 C4 C3 109.1(3) . . ?
C4 C5 Ir1 125.0(3) . . ?
C6 C5 C4 114.5(3) . . ?
C6 C5 Ir1 120.4(3) . . ?
C5 C6 H6 118.2 . . ?
C5 C6 C7 123.5(4) . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 C16 121.1(4) . . ?
C16 C7 C8 119.3(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 C15 119.6(4) . . ?
C15 C10 C9 120.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C16 118.7(4) . . ?
C14 C15 C10 117.9(4) . . ?
C14 C15 C16 123.1(4) . . ?
C7 C16 C15 117.6(4) . . ?
C17 C16 C7 115.7(3) . . ?
C17 C16 C15 126.6(4) . . ?
C4 C17 C18 106.2(3) . . ?
C16 C17 C4 119.9(3) . . ?
C16 C17 C18 133.7(3) . . ?
C19 C18 C17 109.3(3) . . ?
C19 C18 C27 120.5(4) . . ?
C27 C18 C17 129.5(4) . . ?
C18 C19 C3 107.6(3) . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 C3 130.7(4) . . ?
C21 C20 C19 126.4(4) . . ?
C21 C20 C25 116.8(4) . . ?
C25 C20 C19 116.8(4) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.4(4) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(5) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 119.0(4) . . ?
C26 C25 C20 120.0(4) . . ?
C26 C25 C24 121.0(4) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
C18 C27 H27 120.3 . . ?
C26 C27 C18 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
C30 C29 C33 109.8(4) . . ?
C30 C29 C34 125.1(4) . . ?
C30 C29 Ir1 71.8(2) . . ?
C33 C29 C34 124.2(4) . . ?
C33 C29 Ir1 71.0(2) . . ?
C34 C29 Ir1 132.7(4) . . ?
C29 C30 C31 106.6(4) . . ?
C29 C30 C35 125.5(5) . . ?
C29 C30 Ir1 72.9(3) . . ?
C31 C30 C35 127.3(5) . . ?
C31 C30 Ir1 68.8(2) . . ?
C35 C30 Ir1 129.9(4) . . ?
C30 C31 C36 125.2(5) . . ?
C30 C31 Ir1 74.1(3) . . ?
C32 C31 C30 108.6(4) . . ?
C32 C31 C36 125.8(5) . . ?
C32 C31 Ir1 72.0(3) . . ?
C36 C31 Ir1 125.7(4) . . ?
C31 C32 C33 108.6(4) . . ?
C31 C32 C37 127.1(5) . . ?
C31 C32 Ir1 71.4(3) . . ?
C33 C32 C37 123.9(5) . . ?
C33 C32 Ir1 73.8(3) . . ?
C37 C32 Ir1 126.4(3) . . ?
C29 C33 C38 124.8(4) . . ?
C29 C33 Ir1 72.7(3) . . ?
C32 C33 C29 106.4(4) . . ?
C32 C33 C38 127.3(4) . . ?
C32 C33 Ir1 69.5(3) . . ?
C38 C33 Ir1 133.6(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P1 C39 H39A 109.5 . . ?
P1 C39 H39B 109.5 . . ?
P1 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P1 C40 H40A 109.5 . . ?
P1 C40 H40B 109.5 . . ?
P1 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P1 C41 H41A 109.5 . . ?
P1 C41 H41B 109.5 . . ?
P1 C41 H41C 109.5 . . ?
C1 Ir1 C5 89.90(16) . . ?
C1 Ir1 C29 133.33(17) . . ?
C1 Ir1 C30 101.14(17) . . ?
C1 Ir1 C31 96.07(18) . . ?
C1 Ir1 C32 124.11(17) . . ?
C1 Ir1 C33 157.14(17) . . ?
C1 Ir1 P1 89.86(12) . . ?
C5 Ir1 C29 136.71(17) . . ?
C5 Ir1 C30 157.54(17) . . ?
C5 Ir1 C31 122.88(17) . . ?
C5 Ir1 C32 96.34(16) . . ?
C5 Ir1 C33 103.02(16) . . ?
C5 Ir1 P1 84.65(11) . . ?
C30 Ir1 C29 35.36(16) . . ?
C31 Ir1 C29 60.22(17) . . ?
C31 Ir1 C30 37.13(19) . . ?
C31 Ir1 C32 36.62(18) . . ?
C31 Ir1 C33 61.08(17) . . ?
C31 Ir1 P1 151.69(14) . . ?
C32 Ir1 C29 60.43(17) . . ?
C32 Ir1 C30 61.27(18) . . ?
C32 Ir1 C33 36.68(16) . . ?
C32 Ir1 P1 145.97(13) . . ?
C33 Ir1 C29 36.30(16) . . ?
C33 Ir1 C30 60.69(17) . . ?
P1 Ir1 C29 96.02(12) . . ?
P1 Ir1 C30 114.56(13) . . ?
P1 Ir1 C33 109.85(12) . . ?
C1 O1 C28 123.0(4) . . ?
C39 P1 C40 106.0(4) . . ?
C39 P1 C41 102.5(3) . . ?
C39 P1 Ir1 112.0(2) . . ?
C40 P1 C41 102.7(4) . . ?
C40 P1 Ir1 113.5(2) . . ?
C41 P1 Ir1 118.6(2) . . ?
C42 B1 C48 110.0(4) . . ?
C42 B1 C54 105.0(4) . . ?
C42 B1 C60 111.6(4) . . ?
C48 B1 C60 104.9(4) . . ?
C54 B1 C48 113.9(4) . . ?
C54 B1 C60 111.6(4) . . ?
C43 C42 B1 121.1(4) . . ?
C47 C42 B1 124.2(4) . . ?
C47 C42 C43 114.5(4) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.4(5) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(5) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.1(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(6) . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 118.5 . . ?
C46 C47 C42 123.1(5) . . ?
C46 C47 H47 118.5 . . ?
C49 C48 B1 119.7(5) . . ?
C49 C48 C53 114.3(6) . . ?
C53 C48 B1 126.0(6) . . ?
C48 C49 H49 117.6 . . ?
C48 C49 C50 124.8(7) . . ?
C50 C49 H49 117.6 . . ?
C49 C50 H50 121.5 . . ?
C51 C50 C49 117.0(9) . . ?
C51 C50 H50 121.5 . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.5(7) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(7) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 121.3(8) . . ?
C48 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 B1 121.2(6) . . ?
C59 C54 B1 124.4(5) . . ?
C59 C54 C55 114.1(6) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.4(8) . . ?
C56 C55 H55 118.8 . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.3(7) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.3(7) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.6(9) . . ?
C59 C58 H58 120.2 . . ?
C54 C59 H59 118.4 . . ?
C58 C59 C54 123.2(7) . . ?
C58 C59 H59 118.4 . . ?
C61 C60 B1 121.5(4) . . ?
C65 C60 B1 123.6(5) . . ?
C65 C60 C61 114.8(4) . . ?
C60 C61 H61 118.5 . . ?
C62 C61 C60 123.0(5) . . ?
C62 C61 H61 118.5 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.9(5) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.8(5) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.5(5) . . ?
C65 C64 H64 119.7 . . ?
C60 C65 H65 118.5 . . ?
C64 C65 C60 122.9(5) . . ?
C64 C65 H65 118.5 . . ?

_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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 1940389'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-03-20
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C31 H39 Ir O3 P, F6 P'
_chemical_formula_sum            'C31 H39 F6 Ir O3 P2'
_chemical_formula_weight         827.76
_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'
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'
O O 0.0106 0.0060 '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      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                   8.813(3)
_cell_length_b                   11.485(3)
_cell_length_c                   16.101(5)
_cell_angle_alpha                83.036(5)
_cell_angle_beta                 83.576(5)
_cell_angle_gamma                89.718(5)
_cell_volume                     1607.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    250
_cell_measurement_theta_max      22.702
_cell_measurement_theta_min      2.322
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.277
_exptl_absorpt_coefficient_mu    4.319
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1357 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.5743. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'blackish green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12584
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.728
_diffrn_reflns_theta_min         1.282
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4974
_reflns_number_total             6580
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         2.822
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.006
_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)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C7(H7), C2(H2), C12(H12), C11(H11)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C29(H29A,H29B,
 H29C), C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C24(H24A,
 H24B,H24C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C25(H25A,H25B,H25C)
;
_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 0.18133(4) 0.81392(3) 0.78332(2) 0.04392(14) Uani 1 1 d . . . . .
P1 P 0.3006(3) 0.9712(2) 0.82220(15) 0.0501(5) Uani 1 1 d . . . . .
P2 P 0.6868(4) 0.3136(3) 0.8235(2) 0.0761(9) Uani 1 1 d . . . . .
O3 O 0.8032(8) 0.4624(6) 0.4790(4) 0.0632(17) Uani 1 1 d . . . . .
O2 O 0.0958(7) 1.0343(6) 0.6576(4) 0.0583(16) Uani 1 1 d . . . . .
O1 O 0.4120(9) 0.7073(7) 0.8696(4) 0.073(2) Uani 1 1 d . . . . .
C5 C 0.2553(9) 0.8698(7) 0.6596(4) 0.0383(17) Uani 1 1 d . . . . .
C9 C 0.3952(9) 0.8254(7) 0.5273(5) 0.0422(18) Uani 1 1 d . . . . .
F6 F 0.7053(12) 0.4367(7) 0.7706(6) 0.129(3) Uani 1 1 d . . . . .
C4 C 0.3562(9) 0.8039(7) 0.6148(5) 0.0384(17) Uani 1 1 d . . . . .
C3 C 0.4507(9) 0.7069(7) 0.6452(5) 0.0418(18) Uani 1 1 d . . . . .
C15 C 0.5384(9) 0.6672(7) 0.5734(5) 0.0405(17) Uani 1 1 d . . . . .
C14 C 0.6374(9) 0.5738(7) 0.5694(5) 0.0444(19) Uani 1 1 d . . . . .
H14 H 0.657041 0.525770 0.618560 0.053 Uiso 1 1 calc R . . . .
C6 C 0.1955(9) 0.9662(8) 0.6129(6) 0.0462(19) Uani 1 1 d . . . . .
C13 C 0.7064(10) 0.5528(8) 0.4919(5) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.5059(9) 0.7370(7) 0.5025(5) 0.0416(18) Uani 1 1 d . . . . .
C1 C 0.3740(11) 0.7241(8) 0.7923(5) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.3315(11) 0.9221(8) 0.4840(6) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.355107 0.938880 0.425400 0.064 Uiso 1 1 calc R . . . .
C7 C 0.2364(11) 0.9912(8) 0.5262(6) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.196313 1.058016 0.496816 0.065 Uiso 1 1 calc R . . . .
C2 C 0.4610(11) 0.6715(7) 0.7287(5) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.527894 0.610472 0.743775 0.060 Uiso 1 1 calc R . . . .
C17 C 0.0291(12) 1.1325(9) 0.6156(7) 0.066(3) Uani 1 1 d . . . . .
H17A H -0.017166 1.109415 0.568135 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.106886 1.191846 0.595703 0.099 Uiso 1 1 calc GR . . . .
H17C H -0.048654 1.163961 0.654129 0.099 Uiso 1 1 calc GR . . . .
C12 C 0.6669(12) 0.6222(8) 0.4186(6) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.707132 0.604011 0.365163 0.068 Uiso 1 1 calc R . . . .
C11 C 0.5739(11) 0.7122(8) 0.4248(5) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.553522 0.760167 0.375734 0.062 Uiso 1 1 calc R . . . .
C18 C 0.8446(13) 0.3895(10) 0.5493(7) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.910085 0.327490 0.530556 0.109 Uiso 1 1 calc GR . . . .
H18B H 0.753467 0.355379 0.582488 0.109 Uiso 1 1 calc GR . . . .
H18C H 0.898929 0.435466 0.583455 0.109 Uiso 1 1 calc GR . . . .
F3 F 0.6937(15) 0.3746(9) 0.9041(6) 0.158(4) Uani 1 1 d . . . . .
C31 C 0.4759(13) 1.0073(11) 0.7570(7) 0.078(3) Uani 1 1 d . . . . .
H31A H 0.546670 0.942873 0.764119 0.117 Uiso 1 1 calc GR . . . .
H31B H 0.519852 1.077472 0.773066 0.117 Uiso 1 1 calc GR . . . .
H31C H 0.456351 1.021308 0.698574 0.117 Uiso 1 1 calc GR . . . .
F1 F 0.6809(14) 0.2510(9) 0.7441(6) 0.138(3) Uani 1 1 d . U . . .
C20 C 0.0480(14) 0.6610(9) 0.8547(7) 0.075(3) Uani 1 1 d . . . . .
F2 F 0.8591(15) 0.2963(14) 0.8181(10) 0.203(6) Uani 1 1 d . . . . .
C21 C 0.0014(13) 0.7598(10) 0.8916(6) 0.070(3) Uani 1 1 d . . . . .
C22 C -0.0691(11) 0.8382(12) 0.8290(8) 0.075(3) Uani 1 1 d . . . . .
C19 C 0.0114(15) 0.6786(12) 0.7698(8) 0.080(3) Uani 1 1 d . U . . .
C29 C 0.3552(19) 0.9531(13) 0.9279(8) 0.099(4) Uani 1 1 d . . . . .
H29A H 0.281185 0.991359 0.964597 0.149 Uiso 1 1 calc GR . . . .
H29B H 0.455267 0.987936 0.927703 0.149 Uiso 1 1 calc GR . . . .
H29C H 0.358337 0.870139 0.948266 0.149 Uiso 1 1 calc GR . . . .
C26 C -0.0056(16) 0.7750(16) 0.9835(7) 0.103(5) Uani 1 1 d . . . . .
H26A H 0.072656 0.727683 1.008740 0.154 Uiso 1 1 calc GR . . . .
H26B H -0.105272 0.750074 1.011782 0.154 Uiso 1 1 calc GR . . . .
H26C H 0.011170 0.856840 0.989346 0.154 Uiso 1 1 calc GR . . . .
C23 C -0.0612(14) 0.7844(13) 0.7544(7) 0.084(4) Uani 1 1 d . . . . .
C16 C 0.5398(17) 0.6358(14) 0.8922(7) 0.104(5) Uani 1 1 d . . . . .
H16A H 0.629601 0.659475 0.853324 0.156 Uiso 1 1 calc GR . . . .
H16B H 0.516436 0.554025 0.889279 0.156 Uiso 1 1 calc GR . . . .
H16C H 0.559322 0.645815 0.948981 0.156 Uiso 1 1 calc GR . . . .
F5 F 0.6589(16) 0.1937(9) 0.8752(8) 0.163(4) Uani 1 1 d . U . . .
C28 C -0.1358(15) 0.8372(14) 0.6761(8) 0.099(4) Uani 1 1 d . U . . .
H28A H -0.140911 0.921796 0.674843 0.149 Uiso 1 1 calc GR . . . .
H28B H -0.238144 0.805235 0.678759 0.149 Uiso 1 1 calc GR . . . .
H28C H -0.075279 0.817765 0.625666 0.149 Uiso 1 1 calc GR . . . .
F4 F 0.5192(18) 0.3321(15) 0.8331(11) 0.211(6) Uani 1 1 d . U . . .
C24 C 0.023(2) 0.5979(15) 0.7028(11) 0.118(5) Uani 1 1 d . U . . .
H24A H 0.029418 0.643806 0.647793 0.177 Uiso 1 1 calc GR . . . .
H24B H -0.066503 0.547304 0.710497 0.177 Uiso 1 1 calc GR . . . .
H24C H 0.113843 0.550296 0.706685 0.177 Uiso 1 1 calc GR . . . .
C27 C -0.1483(15) 0.9544(14) 0.8461(10) 0.102(4) Uani 1 1 d . U . . .
H27A H -0.097484 0.989956 0.887253 0.154 Uiso 1 1 calc GR . . . .
H27B H -0.254458 0.938809 0.867646 0.154 Uiso 1 1 calc GR . . . .
H27C H -0.142885 1.007364 0.794125 0.154 Uiso 1 1 calc GR . . . .
C30 C 0.2033(17) 1.1107(11) 0.8204(9) 0.094(4) Uani 1 1 d . U . . .
H30A H 0.221697 1.153627 0.764482 0.141 Uiso 1 1 calc GR . . . .
H30B H 0.241713 1.155948 0.860821 0.141 Uiso 1 1 calc GR . . . .
H30C H 0.094536 1.097135 0.834981 0.141 Uiso 1 1 calc GR . . . .
C25 C 0.116(2) 0.5488(14) 0.8956(11) 0.120(5) Uani 1 1 d . U . . .
H25A H 0.162561 0.504266 0.852083 0.180 Uiso 1 1 calc GR . . . .
H25B H 0.035578 0.502049 0.930110 0.180 Uiso 1 1 calc GR . . . .
H25C H 0.192472 0.568610 0.930428 0.180 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
Ir1 P1 2.280(2) . ?
Ir1 C5 2.052(7) . ?
Ir1 C1 1.993(9) . ?
Ir1 C20 2.239(9) . ?
Ir1 C21 2.251(9) . ?
Ir1 C22 2.274(10) . ?
Ir1 C19 2.209(10) . ?
Ir1 C23 2.273(11) . ?
P1 C31 1.788(11) . ?
P1 C29 1.808(11) . ?
P1 C30 1.812(13) . ?
P2 F6 1.559(9) . ?
P2 F3 1.555(9) . ?
P2 F1 1.546(10) . ?
P2 F2 1.525(13) . ?
P2 F5 1.525(11) . ?
P2 F4 1.484(16) . ?
O3 C13 1.361(11) . ?
O3 C18 1.405(13) . ?
O2 C6 1.373(10) . ?
O2 C17 1.404(12) . ?
O1 C1 1.317(10) . ?
O1 C16 1.443(14) . ?
C5 C4 1.366(11) . ?
C5 C6 1.396(12) . ?
C9 C4 1.404(10) . ?
C9 C10 1.464(12) . ?
C9 C8 1.389(12) . ?
C4 C3 1.458(11) . ?
C3 C15 1.437(11) . ?
C3 C2 1.369(11) . ?
C15 C14 1.383(12) . ?
C15 C10 1.370(11) . ?
C14 C13 1.373(11) . ?
C6 C7 1.398(12) . ?
C13 C12 1.418(13) . ?
C10 C11 1.387(11) . ?
C1 C2 1.404(12) . ?
C8 C7 1.338(13) . ?
C12 C11 1.323(13) . ?
C20 C21 1.383(15) . ?
C20 C19 1.430(17) . ?
C20 C25 1.53(2) . ?
C21 C22 1.457(17) . ?
C21 C26 1.506(15) . ?
C22 C23 1.410(16) . ?
C22 C27 1.543(18) . ?
C19 C23 1.379(19) . ?
C19 C24 1.501(18) . ?
C23 C28 1.545(17) . ?

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
C5 Ir1 P1 89.6(2) . . ?
C5 Ir1 C20 136.5(4) . . ?
C5 Ir1 C21 153.8(4) . . ?
C5 Ir1 C22 118.1(4) . . ?
C5 Ir1 C19 101.1(4) . . ?
C5 Ir1 C23 92.5(3) . . ?
C1 Ir1 P1 88.6(3) . . ?
C1 Ir1 C5 89.3(3) . . ?
C1 Ir1 C20 90.0(4) . . ?
C1 Ir1 C21 112.6(4) . . ?
C1 Ir1 C22 149.4(5) . . ?
C1 Ir1 C19 103.7(5) . . ?
C1 Ir1 C23 138.8(5) . . ?
C20 Ir1 P1 133.8(3) . . ?
C20 Ir1 C21 35.9(4) . . ?
C20 Ir1 C22 61.0(5) . . ?
C20 Ir1 C23 61.5(5) . . ?
C21 Ir1 P1 104.5(3) . . ?
C21 Ir1 C22 37.6(5) . . ?
C21 Ir1 C23 61.7(4) . . ?
C22 Ir1 P1 104.1(3) . . ?
C19 Ir1 P1 163.6(3) . . ?
C19 Ir1 C20 37.5(5) . . ?
C19 Ir1 C21 61.0(4) . . ?
C19 Ir1 C22 60.0(5) . . ?
C19 Ir1 C23 35.8(5) . . ?
C23 Ir1 P1 132.5(4) . . ?
C23 Ir1 C22 36.1(4) . . ?
C31 P1 Ir1 111.9(4) . . ?
C31 P1 C29 104.0(7) . . ?
C31 P1 C30 103.0(7) . . ?
C29 P1 Ir1 115.7(5) . . ?
C29 P1 C30 101.0(7) . . ?
C30 P1 Ir1 119.4(5) . . ?
F3 P2 F6 88.5(6) . . ?
F1 P2 F6 92.4(6) . . ?
F1 P2 F3 179.0(6) . . ?
F2 P2 F6 92.1(8) . . ?
F2 P2 F3 89.4(8) . . ?
F2 P2 F1 90.2(8) . . ?
F2 P2 F5 91.1(8) . . ?
F5 P2 F6 176.8(7) . . ?
F5 P2 F3 91.8(7) . . ?
F5 P2 F1 87.3(6) . . ?
F4 P2 F6 88.4(8) . . ?
F4 P2 F3 87.8(9) . . ?
F4 P2 F1 92.6(9) . . ?
F4 P2 F2 177.1(10) . . ?
F4 P2 F5 88.4(8) . . ?
C13 O3 C18 118.6(7) . . ?
C6 O2 C17 119.8(7) . . ?
C1 O1 C16 122.5(7) . . ?
C4 C5 Ir1 120.1(6) . . ?
C4 C5 C6 115.4(7) . . ?
C6 C5 Ir1 124.0(6) . . ?
C4 C9 C10 108.1(7) . . ?
C8 C9 C4 118.0(8) . . ?
C8 C9 C10 133.8(8) . . ?
C5 C4 C9 124.1(7) . . ?
C5 C4 C3 129.1(7) . . ?
C9 C4 C3 106.7(7) . . ?
C15 C3 C4 107.9(7) . . ?
C2 C3 C4 123.8(7) . . ?
C2 C3 C15 128.0(8) . . ?
C14 C15 C3 129.6(8) . . ?
C10 C15 C3 108.5(7) . . ?
C10 C15 C14 121.8(7) . . ?
C13 C14 C15 118.4(8) . . ?
O2 C6 C5 115.9(8) . . ?
O2 C6 C7 122.7(8) . . ?
C5 C6 C7 121.4(7) . . ?
O3 C13 C14 124.3(8) . . ?
O3 C13 C12 116.1(8) . . ?
C14 C13 C12 119.3(8) . . ?
C15 C10 C9 108.7(7) . . ?
C15 C10 C11 118.8(8) . . ?
C11 C10 C9 132.5(8) . . ?
O1 C1 Ir1 113.0(6) . . ?
O1 C1 C2 119.2(8) . . ?
C2 C1 Ir1 127.5(6) . . ?
C7 C8 C9 119.7(8) . . ?
C8 C7 C6 121.4(8) . . ?
C3 C2 C1 121.5(8) . . ?
C11 C12 C13 120.5(8) . . ?
C12 C11 C10 121.0(8) . . ?
C21 C20 Ir1 72.5(6) . . ?
C21 C20 C19 107.2(11) . . ?
C21 C20 C25 128.2(12) . . ?
C19 C20 Ir1 70.1(6) . . ?
C19 C20 C25 124.5(12) . . ?
C25 C20 Ir1 125.6(10) . . ?
C20 C21 Ir1 71.6(6) . . ?
C20 C21 C22 107.5(10) . . ?
C20 C21 C26 126.7(12) . . ?
C22 C21 Ir1 72.1(6) . . ?
C22 C21 C26 124.8(12) . . ?
C26 C21 Ir1 130.9(9) . . ?
C21 C22 Ir1 70.4(6) . . ?
C21 C22 C27 124.6(11) . . ?
C23 C22 Ir1 71.9(6) . . ?
C23 C22 C21 107.9(11) . . ?
C23 C22 C27 127.3(13) . . ?
C27 C22 Ir1 126.8(9) . . ?
C20 C19 Ir1 72.4(6) . . ?
C20 C19 C24 131.0(14) . . ?
C23 C19 Ir1 74.6(6) . . ?
C23 C19 C20 110.4(11) . . ?
C23 C19 C24 118.2(14) . . ?
C24 C19 Ir1 125.7(9) . . ?
C22 C23 Ir1 72.0(6) . . ?
C22 C23 C28 122.8(14) . . ?
C19 C23 Ir1 69.6(7) . . ?
C19 C23 C22 107.0(11) . . ?
C19 C23 C28 130.0(13) . . ?
C28 C23 Ir1 127.5(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_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 1940533'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C29 H35 Ir O P, C24 H20 B'
_chemical_formula_sum            'C53 H55 B Ir O P'
_chemical_formula_weight         941.95
_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 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
P P 0.2955 0.4335 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.264(6)
_cell_length_b                   16.108(7)
_cell_length_c                   18.770(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.492(16)
_cell_angle_gamma                90
_cell_volume                     4447(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5460
_cell_measurement_temperature    295
_cell_measurement_theta_max      55.30
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    6.424
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.5007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1445 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.6668. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12386
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        55.294
_diffrn_reflns_theta_max         55.294
_diffrn_reflns_theta_min         4.315
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4583
_reflns_number_total             5199
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.008
_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)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39),
  C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2795(3) 0.2718(3) 0.4454(2) 0.0533(11) Uani 1 1 d . . . . .
C2 C 0.3652(3) 0.2997(3) 0.4873(2) 0.0557(11) Uani 1 1 d . . . . .
H2 H 0.414350 0.263535 0.494380 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3798(3) 0.3759(3) 0.5178(2) 0.0526(11) Uani 1 1 d . . . . .
C4 C 0.3104(3) 0.4396(3) 0.5123(2) 0.0501(10) Uani 1 1 d . . . . .
C5 C 0.2194(3) 0.4335(3) 0.4758(2) 0.0518(11) Uani 1 1 d . . . . .
C6 C 0.1688(3) 0.5053(3) 0.4812(3) 0.0650(12) Uani 1 1 d . . . . .
H6 H 0.106456 0.505396 0.459419 0.078 Uiso 1 1 calc R . . . .
C7 C 0.2094(4) 0.5762(3) 0.5182(3) 0.0702(13) Uani 1 1 d . . . . .
H7 H 0.173724 0.623023 0.517981 0.084 Uiso 1 1 calc R . . . .
C8 C 0.2998(4) 0.5795(3) 0.5547(3) 0.0683(13) Uani 1 1 d . . . . .
H8 H 0.325325 0.626662 0.580698 0.082 Uiso 1 1 calc R . . . .
C9 C 0.3511(3) 0.5107(3) 0.5516(2) 0.0582(12) Uani 1 1 d . . . . .
C10 C 0.4489(3) 0.4927(3) 0.5830(2) 0.0618(12) Uani 1 1 d . . . . .
C11 C 0.4658(3) 0.4125(3) 0.5617(2) 0.0570(11) Uani 1 1 d . . . . .
C12 C 0.5533(4) 0.3801(3) 0.5814(3) 0.0754(14) Uani 1 1 d . . . . .
H12 H 0.564862 0.326768 0.567219 0.091 Uiso 1 1 calc R . . . .
C13 C 0.6229(4) 0.4294(5) 0.6226(3) 0.0865(17) Uani 1 1 d . . . . .
H13 H 0.682227 0.409492 0.635776 0.104 Uiso 1 1 calc R . . . .
C14 C 0.6047(4) 0.5079(5) 0.6440(3) 0.0948(19) Uani 1 1 d . . . . .
H14 H 0.652075 0.539606 0.672642 0.114 Uiso 1 1 calc R . . . .
C15 C 0.5186(4) 0.5407(4) 0.6245(3) 0.0798(16) Uani 1 1 d . . . . .
H15 H 0.507575 0.594074 0.638900 0.096 Uiso 1 1 calc R . . . .
C16 C 0.1045(3) 0.3952(3) 0.3109(2) 0.0558(11) Uani 1 1 d . . . . .
C17 C 0.0293(3) 0.3808(3) 0.3410(2) 0.0619(12) Uani 1 1 d . . . . .
C18 C 0.0181(3) 0.2935(3) 0.3442(3) 0.0632(12) Uani 1 1 d . . . . .
C19 C 0.0859(3) 0.2532(3) 0.3179(2) 0.0593(12) Uani 1 1 d . . . . .
C20 C 0.1389(3) 0.3165(3) 0.2975(2) 0.0568(11) Uani 1 1 d . . . . .
C21 C 0.2127(4) 0.3016(4) 0.2601(3) 0.0793(15) Uani 1 1 d . . . . .
H21A H 0.261052 0.340601 0.278166 0.119 Uiso 1 1 calc GR . . . .
H21B H 0.188677 0.308476 0.207685 0.119 Uiso 1 1 calc GR . . . .
H21C H 0.235591 0.246131 0.270425 0.119 Uiso 1 1 calc GR . . . .
C22 C 0.1325(4) 0.4777(3) 0.2880(3) 0.0806(15) Uani 1 1 d . . . . .
H22A H 0.135668 0.517257 0.326859 0.121 Uiso 1 1 calc GR . . . .
H22B H 0.088736 0.495903 0.243952 0.121 Uiso 1 1 calc GR . . . .
H22C H 0.191060 0.472842 0.278572 0.121 Uiso 1 1 calc GR . . . .
C23 C -0.0378(4) 0.4450(4) 0.3516(3) 0.0909(17) Uani 1 1 d . . . . .
H23A H -0.048291 0.438127 0.399437 0.136 Uiso 1 1 calc GR . . . .
H23B H -0.094038 0.438351 0.314066 0.136 Uiso 1 1 calc GR . . . .
H23C H -0.013803 0.499459 0.347981 0.136 Uiso 1 1 calc GR . . . .
C24 C -0.0619(4) 0.2517(4) 0.3605(4) 0.0991(19) Uani 1 1 d . . . . .
H24A H -0.044824 0.197092 0.379597 0.149 Uiso 1 1 calc GR . . . .
H24B H -0.110411 0.247705 0.315882 0.149 Uiso 1 1 calc GR . . . .
H24C H -0.081938 0.283589 0.396427 0.149 Uiso 1 1 calc GR . . . .
C25 C 0.0898(5) 0.1622(3) 0.3037(4) 0.0885(18) Uani 1 1 d . . . . .
H25A H 0.148469 0.148359 0.297467 0.133 Uiso 1 1 calc GR . . . .
H25B H 0.043654 0.148025 0.259589 0.133 Uiso 1 1 calc GR . . . .
H25C H 0.079740 0.131862 0.344781 0.133 Uiso 1 1 calc GR . . . .
C26 C 0.3564(4) 0.1466(3) 0.4175(3) 0.0830(16) Uani 1 1 d . . . . .
H26A H 0.339578 0.097991 0.387308 0.124 Uiso 1 1 calc GR . . . .
H26B H 0.383354 0.130253 0.467755 0.124 Uiso 1 1 calc GR . . . .
H26C H 0.399359 0.178560 0.399818 0.124 Uiso 1 1 calc GR . . . .
C27 C 0.0419(5) 0.3350(4) 0.5503(4) 0.102(2) Uani 1 1 d . . . . .
H27A H 0.051534 0.393913 0.553673 0.153 Uiso 1 1 calc GR . . . .
H27B H 0.036085 0.314290 0.596792 0.153 Uiso 1 1 calc GR . . . .
H27C H -0.012724 0.323131 0.512332 0.153 Uiso 1 1 calc GR . . . .
C28 C 0.1161(6) 0.1771(3) 0.5316(4) 0.108(2) Uani 1 1 d . . . . .
H28A H 0.059960 0.163146 0.496198 0.162 Uiso 1 1 calc GR . . . .
H28B H 0.112616 0.162066 0.580244 0.162 Uiso 1 1 calc GR . . . .
H28C H 0.165122 0.147401 0.520067 0.162 Uiso 1 1 calc GR . . . .
C29 C 0.2251(5) 0.3038(4) 0.6116(3) 0.0990(19) Uani 1 1 d . . . . .
H29A H 0.279375 0.275888 0.608140 0.149 Uiso 1 1 calc GR . . . .
H29B H 0.206783 0.282533 0.653254 0.149 Uiso 1 1 calc GR . . . .
H29C H 0.236695 0.362246 0.617960 0.149 Uiso 1 1 calc GR . . . .
Ir1 Ir 0.16042(2) 0.32961(2) 0.41923(2) 0.04805(11) Uani 1 1 d . . . . .
O1 O 0.2752(2) 0.1970(2) 0.41375(17) 0.0668(8) Uani 1 1 d . . . . .
P1 P 0.13580(9) 0.28617(7) 0.52828(6) 0.0611(3) Uani 1 1 d . . . . .
B1 B 0.6913(4) 0.0724(3) 0.3877(3) 0.0542(12) Uani 1 1 d . . . . .
C30 C 0.6234(3) -0.0090(3) 0.3834(2) 0.0549(11) Uani 1 1 d . . . . .
C31 C 0.5484(3) -0.0044(3) 0.4124(2) 0.0675(13) Uani 1 1 d . . . . .
H31 H 0.538725 0.044492 0.435589 0.081 Uiso 1 1 calc R . . . .
C32 C 0.4875(4) -0.0693(4) 0.4083(3) 0.0838(17) Uani 1 1 d . . . . .
H32 H 0.437410 -0.062757 0.427132 0.101 Uiso 1 1 calc R . . . .
C33 C 0.5008(5) -0.1421(5) 0.3768(4) 0.095(2) Uani 1 1 d . . . . .
H33 H 0.460384 -0.185899 0.374599 0.114 Uiso 1 1 calc R . . . .
C34 C 0.5736(6) -0.1512(3) 0.3483(3) 0.090(2) Uani 1 1 d . . . . .
H34 H 0.583000 -0.201224 0.326658 0.108 Uiso 1 1 calc R . . . .
C35 C 0.6343(4) -0.0852(3) 0.3517(2) 0.0692(13) Uani 1 1 d . . . . .
H35 H 0.683609 -0.092490 0.332026 0.083 Uiso 1 1 calc R . . . .
C36 C 0.7787(3) 0.0479(3) 0.3569(2) 0.0531(11) Uani 1 1 d . . . . .
C37 C 0.7701(4) 0.0399(3) 0.2814(3) 0.0730(14) Uani 1 1 d . . . . .
H37 H 0.713873 0.050333 0.248407 0.088 Uiso 1 1 calc R . . . .
C38 C 0.8425(5) 0.0168(3) 0.2532(3) 0.0888(18) Uani 1 1 d . . . . .
H38 H 0.833648 0.012334 0.202380 0.107 Uiso 1 1 calc R . . . .
C39 C 0.9263(4) 0.0007(3) 0.2998(4) 0.0824(16) Uani 1 1 d . . . . .
H39 H 0.974600 -0.014880 0.281309 0.099 Uiso 1 1 calc R . . . .
C40 C 0.9373(4) 0.0081(3) 0.3739(3) 0.0752(14) Uani 1 1 d . . . . .
H40 H 0.993767 -0.002785 0.406426 0.090 Uiso 1 1 calc R . . . .
C41 C 0.8660(4) 0.0315(3) 0.4013(3) 0.0642(13) Uani 1 1 d . . . . .
H41 H 0.876519 0.036585 0.452247 0.077 Uiso 1 1 calc R . . . .
C42 C 0.7289(3) 0.1002(3) 0.4749(2) 0.0547(11) Uani 1 1 d . . . . .
C43 C 0.7583(4) 0.0408(3) 0.5299(2) 0.0669(13) Uani 1 1 d . . . . .
H43 H 0.749449 -0.015011 0.517331 0.080 Uiso 1 1 calc R . . . .
C44 C 0.8006(4) 0.0618(4) 0.6030(3) 0.0808(16) Uani 1 1 d . . . . .
H44 H 0.819968 0.020079 0.637963 0.097 Uiso 1 1 calc R . . . .
C45 C 0.8137(4) 0.1422(5) 0.6237(3) 0.0856(17) Uani 1 1 d . . . . .
H45 H 0.844126 0.155851 0.672064 0.103 Uiso 1 1 calc R . . . .
C46 C 0.7815(6) 0.2035(5) 0.5725(3) 0.110(2) Uani 1 1 d . . . . .
H46 H 0.787602 0.259051 0.586552 0.132 Uiso 1 1 calc R . . . .
C47 C 0.7396(5) 0.1820(3) 0.4989(3) 0.0889(19) Uani 1 1 d . . . . .
H47 H 0.718039 0.224136 0.464895 0.107 Uiso 1 1 calc R . . . .
C48 C 0.6356(3) 0.1474(3) 0.3351(2) 0.0534(11) Uani 1 1 d . . . . .
C49 C 0.6824(3) 0.2165(3) 0.3193(3) 0.0648(12) Uani 1 1 d . . . . .
H49 H 0.744904 0.219116 0.339928 0.078 Uiso 1 1 calc R . . . .
C50 C 0.6401(4) 0.2820(3) 0.2740(3) 0.0737(15) Uani 1 1 d . . . . .
H50 H 0.674251 0.327046 0.265910 0.088 Uiso 1 1 calc R . . . .
C51 C 0.5496(5) 0.2798(4) 0.2421(3) 0.0824(15) Uani 1 1 d . . . . .
H51 H 0.521004 0.322837 0.211622 0.099 Uiso 1 1 calc R . . . .
C52 C 0.5012(4) 0.2134(4) 0.2554(3) 0.0879(17) Uani 1 1 d . . . . .
H52 H 0.438864 0.210918 0.233718 0.106 Uiso 1 1 calc R . . . .
C53 C 0.5441(4) 0.1490(3) 0.3014(3) 0.0720(14) Uani 1 1 d . . . . .
H53 H 0.508784 0.104788 0.309633 0.086 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
C1 C2 1.409(6) . ?
C1 Ir1 1.983(5) . ?
C1 O1 1.338(5) . ?
C2 C3 1.348(6) . ?
C3 C4 1.459(6) . ?
C3 C11 1.474(6) . ?
C4 C5 1.378(6) . ?
C4 C9 1.412(6) . ?
C5 C6 1.410(6) . ?
C5 Ir1 2.056(5) . ?
C6 C7 1.392(7) . ?
C7 C8 1.368(7) . ?
C8 C9 1.367(7) . ?
C9 C10 1.480(7) . ?
C10 C11 1.396(6) . ?
C10 C15 1.375(7) . ?
C11 C12 1.390(7) . ?
C12 C13 1.385(8) . ?
C13 C14 1.378(9) . ?
C14 C15 1.372(9) . ?
C16 C17 1.429(7) . ?
C16 C20 1.421(6) . ?
C16 C22 1.492(7) . ?
C16 Ir1 2.249(4) . ?
C17 C18 1.419(7) . ?
C17 C23 1.505(7) . ?
C17 Ir1 2.296(4) . ?
C18 C19 1.417(6) . ?
C18 C24 1.496(7) . ?
C18 Ir1 2.325(5) . ?
C19 C20 1.417(6) . ?
C19 C25 1.494(7) . ?
C19 Ir1 2.295(4) . ?
C20 C21 1.496(7) . ?
C20 Ir1 2.230(4) . ?
C26 O1 1.468(6) . ?
C27 P1 1.778(6) . ?
C28 P1 1.787(6) . ?
C29 P1 1.802(6) . ?
Ir1 P1 2.2873(13) . ?
B1 C30 1.660(7) . ?
B1 C36 1.637(7) . ?
B1 C42 1.646(6) . ?
B1 C48 1.646(7) . ?
C30 C31 1.395(7) . ?
C30 C35 1.393(7) . ?
C31 C32 1.388(7) . ?
C32 C33 1.353(9) . ?
C33 C34 1.365(10) . ?
C34 C35 1.400(8) . ?
C36 C37 1.395(6) . ?
C36 C41 1.396(7) . ?
C37 C38 1.397(8) . ?
C38 C39 1.368(9) . ?
C39 C40 1.361(8) . ?
C40 C41 1.375(7) . ?
C42 C43 1.391(7) . ?
C42 C47 1.388(7) . ?
C43 C44 1.394(7) . ?
C44 C45 1.351(8) . ?
C45 C46 1.375(10) . ?
C46 C47 1.401(8) . ?
C48 C49 1.396(6) . ?
C48 C53 1.371(7) . ?
C49 C50 1.400(7) . ?
C50 C51 1.351(8) . ?
C51 C52 1.361(8) . ?
C52 C53 1.396(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
C2 C1 Ir1 130.0(3) . . ?
O1 C1 C2 117.6(4) . . ?
O1 C1 Ir1 112.3(3) . . ?
C3 C2 C1 123.4(4) . . ?
C2 C3 C4 125.2(4) . . ?
C2 C3 C11 128.6(4) . . ?
C4 C3 C11 106.2(4) . . ?
C5 C4 C3 126.9(4) . . ?
C5 C4 C9 124.2(4) . . ?
C9 C4 C3 108.9(4) . . ?
C4 C5 C6 113.8(4) . . ?
C4 C5 Ir1 124.0(3) . . ?
C6 C5 Ir1 122.1(4) . . ?
C7 C6 C5 121.9(5) . . ?
C8 C7 C6 122.5(5) . . ?
C9 C8 C7 117.3(4) . . ?
C4 C9 C10 107.8(4) . . ?
C8 C9 C4 120.2(5) . . ?
C8 C9 C10 132.0(5) . . ?
C11 C10 C9 108.1(4) . . ?
C15 C10 C9 131.4(5) . . ?
C15 C10 C11 120.5(5) . . ?
C10 C11 C3 109.0(4) . . ?
C12 C11 C3 130.3(5) . . ?
C12 C11 C10 120.7(4) . . ?
C13 C12 C11 118.2(6) . . ?
C14 C13 C12 120.3(6) . . ?
C15 C14 C13 121.9(5) . . ?
C14 C15 C10 118.4(6) . . ?
C17 C16 C22 125.5(4) . . ?
C17 C16 Ir1 73.5(2) . . ?
C20 C16 C17 107.4(4) . . ?
C20 C16 C22 126.6(4) . . ?
C20 C16 Ir1 70.8(2) . . ?
C22 C16 Ir1 127.6(3) . . ?
C16 C17 C23 125.9(5) . . ?
C16 C17 Ir1 69.9(2) . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 C23 125.6(5) . . ?
C18 C17 Ir1 73.3(2) . . ?
C23 C17 Ir1 132.1(3) . . ?
C17 C18 C24 124.6(5) . . ?
C17 C18 Ir1 71.0(2) . . ?
C19 C18 C17 109.4(4) . . ?
C19 C18 C24 125.2(5) . . ?
C19 C18 Ir1 71.0(2) . . ?
C24 C18 Ir1 132.1(4) . . ?
C18 C19 C25 125.4(5) . . ?
C18 C19 Ir1 73.3(3) . . ?
C20 C19 C18 106.7(4) . . ?
C20 C19 C25 127.2(5) . . ?
C20 C19 Ir1 69.3(2) . . ?
C25 C19 Ir1 129.8(4) . . ?
C16 C20 C21 125.8(4) . . ?
C16 C20 Ir1 72.2(2) . . ?
C19 C20 C16 109.2(4) . . ?
C19 C20 C21 124.6(4) . . ?
C19 C20 Ir1 74.3(2) . . ?
C21 C20 Ir1 124.9(3) . . ?
C1 Ir1 C5 90.46(18) . . ?
C1 Ir1 C16 123.08(16) . . ?
C1 Ir1 C17 155.71(16) . . ?
C1 Ir1 C18 132.74(18) . . ?
C1 Ir1 C19 99.91(17) . . ?
C1 Ir1 C20 94.77(16) . . ?
C1 Ir1 P1 89.64(12) . . ?
C5 Ir1 C16 95.30(16) . . ?
C5 Ir1 C17 103.00(18) . . ?
C5 Ir1 C18 136.53(19) . . ?
C5 Ir1 C19 156.33(16) . . ?
C5 Ir1 C20 122.03(16) . . ?
C5 Ir1 P1 86.63(11) . . ?
C16 Ir1 C17 36.63(17) . . ?
C16 Ir1 C18 60.14(17) . . ?
C16 Ir1 C19 61.21(17) . . ?
C16 Ir1 P1 147.14(12) . . ?
C17 Ir1 C18 35.75(18) . . ?
C19 Ir1 C17 60.54(17) . . ?
C19 Ir1 C18 35.71(16) . . ?
C20 Ir1 C16 37.00(16) . . ?
C20 Ir1 C17 60.96(17) . . ?
C20 Ir1 C18 59.85(17) . . ?
C20 Ir1 C19 36.45(16) . . ?
C20 Ir1 P1 150.87(12) . . ?
P1 Ir1 C17 110.99(13) . . ?
P1 Ir1 C18 96.62(12) . . ?
P1 Ir1 C19 114.44(12) . . ?
C1 O1 C26 122.4(4) . . ?
C27 P1 C28 105.9(4) . . ?
C27 P1 C29 101.4(4) . . ?
C27 P1 Ir1 114.1(2) . . ?
C28 P1 C29 102.7(4) . . ?
C28 P1 Ir1 113.7(2) . . ?
C29 P1 Ir1 117.5(2) . . ?
C36 B1 C30 110.5(4) . . ?
C36 B1 C42 108.4(4) . . ?
C36 B1 C48 107.7(4) . . ?
C42 B1 C30 108.1(3) . . ?
C48 B1 C30 109.6(4) . . ?
C48 B1 C42 112.6(4) . . ?
C31 C30 B1 120.4(4) . . ?
C35 C30 B1 124.9(4) . . ?
C35 C30 C31 114.7(4) . . ?
C32 C31 C30 123.0(5) . . ?
C33 C32 C31 120.1(6) . . ?
C32 C33 C34 119.8(6) . . ?
C33 C34 C35 119.9(6) . . ?
C30 C35 C34 122.4(6) . . ?
C37 C36 B1 121.1(4) . . ?
C37 C36 C41 113.8(4) . . ?
C41 C36 B1 125.0(4) . . ?
C36 C37 C38 122.8(6) . . ?
C39 C38 C37 120.5(5) . . ?
C40 C39 C38 118.5(5) . . ?
C39 C40 C41 120.8(6) . . ?
C40 C41 C36 123.7(5) . . ?
C43 C42 B1 120.5(4) . . ?
C47 C42 B1 124.1(4) . . ?
C47 C42 C43 115.2(4) . . ?
C42 C43 C44 122.5(5) . . ?
C45 C44 C43 120.6(5) . . ?
C44 C45 C46 119.4(5) . . ?
C45 C46 C47 119.6(6) . . ?
C42 C47 C46 122.6(6) . . ?
C49 C48 B1 120.1(4) . . ?
C53 C48 B1 126.1(4) . . ?
C53 C48 C49 113.8(4) . . ?
C48 C49 C50 123.4(5) . . ?
C51 C50 C49 120.1(5) . . ?
C50 C51 C52 118.7(5) . . ?
C51 C52 C53 120.6(6) . . ?
C48 C53 C52 123.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_Complex_1           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We got a very thin lamellar crystal which 
is not enough to collect high-angle diffraction points.
;
_vrf_PLAT029_Complex_1           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.921 Why?  
RESPONSE: We got a very thin lamellar crystal which
 is not enough to collect high-angle diffraction points.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Complex_3
_database_code_depnum_ccdc_archive 'CCDC 1940391'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C37 H51 Ir O P, F6 P'
_chemical_formula_sum            'C37 H51 F6 Ir O P2'
_chemical_formula_weight         879.91
_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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
P P 0.2955 0.4335 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8922(7)
_cell_length_b                   14.2764(8)
_cell_length_c                   20.2321(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.528(4)
_cell_angle_gamma                90
_cell_volume                     3648.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    150
_cell_measurement_theta_max      65.658
_cell_measurement_theta_min      3.755
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    8.421
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1377 before and 0.0738 after correction. The Ratio of minimum to maximum transmission is 0.5712. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16222
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        62.976
_diffrn_reflns_theta_max         62.976
_diffrn_reflns_theta_min         3.755
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4835
_reflns_number_total             5572
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.067
_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)+(0.0597P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F6) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C8(H8), C12(H12), C13(H13), C15(H15)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5624(4) 0.1451(4) 0.7175(3) 0.0218(11) Uani 1 1 d . . . . .
C2 C 0.5132(4) 0.0557(4) 0.7188(3) 0.0244(12) Uani 1 1 d . . . . .
H2 H 0.467108 0.033528 0.679258 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5307(4) 0.0014(4) 0.7751(3) 0.0241(12) Uani 1 1 d . . . . .
C4 C 0.6022(4) 0.0232(4) 0.8380(3) 0.0221(11) Uani 1 1 d . . . . .
C5 C 0.6653(4) 0.1034(3) 0.8540(3) 0.0189(11) Uani 1 1 d . . . . .
C6 C 0.7261(4) 0.1040(4) 0.9198(3) 0.0233(12) Uani 1 1 d . . . . .
H6 H 0.769986 0.156914 0.933334 0.028 Uiso 1 1 calc R . . . .
C7 C 0.7265(4) 0.0320(4) 0.9667(3) 0.0237(12) Uani 1 1 d . . . . .
C8 C 0.6589(4) -0.0472(4) 0.9485(3) 0.0242(12) Uani 1 1 d . . . . .
H8 H 0.656058 -0.096075 0.979995 0.029 Uiso 1 1 calc R . . . .
C9 C 0.5986(4) -0.0512(4) 0.8850(3) 0.0198(11) Uani 1 1 d . . . . .
C10 C 0.5201(4) -0.1212(4) 0.8507(3) 0.0217(11) Uani 1 1 d . . . . .
C11 C 0.4825(5) -0.0894(4) 0.7838(3) 0.0250(12) Uani 1 1 d . . . . .
C12 C 0.4094(5) -0.1419(4) 0.7402(3) 0.0319(13) Uani 1 1 d . . . . .
H12 H 0.382215 -0.120475 0.695651 0.038 Uiso 1 1 calc R . . . .
C13 C 0.3759(5) -0.2271(4) 0.7625(3) 0.0309(14) Uani 1 1 d . . . . .
H13 H 0.326712 -0.264165 0.732233 0.037 Uiso 1 1 calc R . . . .
C14 C 0.4124(4) -0.2592(4) 0.8278(3) 0.0248(12) Uani 1 1 d . . . . .
C15 C 0.4864(5) -0.2047(4) 0.8725(3) 0.0271(13) Uani 1 1 d . . . . .
H15 H 0.512785 -0.225689 0.917267 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4938(5) 0.1439(5) 0.5958(3) 0.0338(14) Uani 1 1 d . . . . .
H16A H 0.497272 0.184441 0.557177 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.419578 0.131060 0.597129 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.530438 0.084837 0.591200 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.7170(5) 0.3301(4) 0.7264(3) 0.0283(13) Uani 1 1 d . . . . .
C18 C 0.7787(4) 0.2460(4) 0.7239(3) 0.0241(12) Uani 1 1 d . . . . .
C19 C 0.8346(4) 0.2272(4) 0.7916(3) 0.0256(13) Uani 1 1 d . . . . .
C20 C 0.8094(5) 0.3000(4) 0.8349(3) 0.0275(13) Uani 1 1 d . . . . .
C21 C 0.7380(5) 0.3625(4) 0.7942(3) 0.0296(13) Uani 1 1 d . . . . .
C22 C 0.6556(5) 0.3822(4) 0.6663(3) 0.0341(14) Uani 1 1 d . . . . .
H22A H 0.634070 0.338522 0.628707 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.700390 0.431376 0.652934 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.592636 0.410673 0.678160 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.7890(5) 0.1971(4) 0.6603(3) 0.0330(14) Uani 1 1 d . . . . .
H23A H 0.840014 0.145738 0.670883 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.813763 0.241594 0.629951 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.719981 0.171953 0.638337 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.9163(5) 0.1531(4) 0.8128(4) 0.0369(15) Uani 1 1 d . . . . .
H24A H 0.904376 0.123075 0.854218 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.986916 0.181508 0.821132 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.911189 0.106079 0.777017 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.8652(6) 0.3181(5) 0.9060(4) 0.0411(16) Uani 1 1 d . . . . .
H25A H 0.813272 0.334491 0.933403 0.062 Uiso 1 1 calc GR . . . .
H25B H 0.915248 0.369944 0.906678 0.062 Uiso 1 1 calc GR . . . .
H25C H 0.903770 0.261658 0.924367 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.7067(6) 0.4559(4) 0.8150(4) 0.0423(16) Uani 1 1 d . . . . .
H26A H 0.630045 0.463650 0.800479 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.743296 0.504430 0.794193 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.726121 0.461380 0.864248 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.4292(5) 0.3384(5) 0.7764(4) 0.0405(16) Uani 1 1 d . . . . .
H27A H 0.467159 0.394453 0.766345 0.061 Uiso 1 1 calc GR . . . .
H27B H 0.370382 0.356963 0.797675 0.061 Uiso 1 1 calc GR . . . .
H27C H 0.401462 0.304599 0.734441 0.061 Uiso 1 1 calc GR . . . .
C28 C 0.5575(6) 0.3286(5) 0.9114(3) 0.0393(15) Uani 1 1 d . . . . .
H28A H 0.604254 0.290032 0.944795 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.494099 0.345315 0.928605 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.594796 0.385724 0.902818 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.4310(5) 0.1761(4) 0.8574(4) 0.0363(15) Uani 1 1 d . . . . .
H29A H 0.406354 0.133776 0.819407 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.370033 0.207576 0.869832 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.468857 0.140138 0.896022 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.7966(5) 0.0341(4) 1.0370(3) 0.0292(13) Uani 1 1 d . . . . .
C31 C 0.8682(7) -0.0518(5) 1.0472(5) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.824747 -0.108602 1.041462 0.087 Uiso 1 1 calc GR . . . .
H31B H 0.911968 -0.050605 1.092772 0.087 Uiso 1 1 calc GR . . . .
H31C H 0.914041 -0.051275 1.013949 0.087 Uiso 1 1 calc GR . . . .
C32 C 0.8663(5) 0.1215(4) 1.0493(3) 0.0340(14) Uani 1 1 d . . . . .
H32A H 0.914524 0.122402 1.017546 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.907500 0.120484 1.095618 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.821543 0.177527 1.042765 0.051 Uiso 1 1 calc GR . . . .
C33 C 0.7252(7) 0.0343(6) 1.0901(4) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.678711 0.089250 1.083194 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.769588 0.036618 1.135485 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.682160 -0.022778 1.085360 0.083 Uiso 1 1 calc GR . . . .
C34 C 0.3730(4) -0.3528(4) 0.8527(3) 0.0288(13) Uani 1 1 d . . . . .
C35 C 0.3044(7) -0.3287(5) 0.9041(4) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.344651 -0.288769 0.939537 0.079 Uiso 1 1 calc GR . . . .
H35B H 0.283890 -0.386546 0.924241 0.079 Uiso 1 1 calc GR . . . .
H35C H 0.240683 -0.295464 0.881347 0.079 Uiso 1 1 calc GR . . . .
C36 C 0.3060(8) -0.4091(5) 0.7964(5) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.243605 -0.372564 0.775823 0.099 Uiso 1 1 calc GR . . . .
H36B H 0.283439 -0.467455 0.814876 0.099 Uiso 1 1 calc GR . . . .
H36C H 0.347744 -0.423843 0.762257 0.099 Uiso 1 1 calc GR . . . .
C37 C 0.4641(6) -0.4128(5) 0.8871(5) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.507526 -0.430650 0.854520 0.089 Uiso 1 1 calc GR . . . .
H37B H 0.436655 -0.469370 0.905095 0.089 Uiso 1 1 calc GR . . . .
H37C H 0.507496 -0.377536 0.924172 0.089 Uiso 1 1 calc GR . . . .
Ir1 Ir 0.65992(2) 0.21497(2) 0.78894(2) 0.01978(13) Uani 1 1 d . . . . .
O1 O 0.5443(3) 0.1904(3) 0.6577(2) 0.0300(9) Uani 1 1 d . U . . .
P1 P 0.51914(11) 0.26301(10) 0.83334(8) 0.0256(3) Uani 1 1 d . . . . .
F1 F 0.3213(4) 0.2920(3) 0.9952(3) 0.0607(13) Uani 1 1 d . . . . .
F2 F 0.1935(6) 0.2813(3) 0.9026(3) 0.0805(18) Uani 1 1 d . . . . .
F3 F 0.1382(5) 0.4288(5) 0.9242(2) 0.086(2) Uani 1 1 d . . . . .
F4 F 0.3002(5) 0.4008(5) 0.9132(3) 0.095(2) Uani 1 1 d . . . . .
F5 F 0.1529(5) 0.3073(6) 1.0018(4) 0.102(2) Uani 1 1 d . . . . .
F6 F 0.2614(6) 0.4317(5) 1.0181(3) 0.0993(19) Uani 1 1 d . U . . .
P2 P 0.22886(13) 0.36015(14) 0.96044(8) 0.0396(4) 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
C1 C2 1.428(8) . ?
C1 Ir1 1.985(5) . ?
C1 O1 1.350(7) . ?
C2 C3 1.359(8) . ?
C3 C4 1.448(8) . ?
C3 C11 1.464(8) . ?
C4 C5 1.405(7) . ?
C4 C9 1.432(8) . ?
C5 C6 1.403(8) . ?
C5 Ir1 2.059(5) . ?
C6 C7 1.399(8) . ?
C7 C8 1.431(8) . ?
C7 C30 1.525(8) . ?
C8 C9 1.364(8) . ?
C9 C10 1.491(7) . ?
C10 C11 1.417(8) . ?
C10 C15 1.373(8) . ?
C11 C12 1.376(8) . ?
C12 C13 1.396(9) . ?
C13 C14 1.388(9) . ?
C14 C15 1.410(8) . ?
C14 C34 1.549(8) . ?
C16 O1 1.452(7) . ?
C17 C18 1.447(8) . ?
C17 C21 1.421(9) . ?
C17 C22 1.508(8) . ?
C17 Ir1 2.283(5) . ?
C18 C19 1.440(9) . ?
C18 C23 1.493(9) . ?
C18 Ir1 2.254(6) . ?
C19 C20 1.437(9) . ?
C19 C24 1.495(8) . ?
C19 Ir1 2.249(5) . ?
C20 C21 1.420(8) . ?
C20 C25 1.496(9) . ?
C20 Ir1 2.310(5) . ?
C21 C26 1.478(9) . ?
C21 Ir1 2.328(5) . ?
C27 P1 1.816(6) . ?
C28 P1 1.817(7) . ?
C29 P1 1.813(6) . ?
C30 C31 1.524(9) . ?
C30 C32 1.528(8) . ?
C30 C33 1.549(10) . ?
C34 C35 1.533(10) . ?
C34 C36 1.515(10) . ?
C34 C37 1.508(9) . ?
Ir1 P1 2.2854(15) . ?
F1 P2 1.590(4) . ?
F2 P2 1.622(6) . ?
F3 P2 1.588(5) . ?
F4 P2 1.564(5) . ?
F5 P2 1.598(6) . ?
F6 P2 1.545(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
C2 C1 Ir1 130.9(4) . . ?
O1 C1 C2 116.6(5) . . ?
O1 C1 Ir1 112.5(4) . . ?
C3 C2 C1 121.7(5) . . ?
C2 C3 C4 125.8(5) . . ?
C2 C3 C11 127.0(5) . . ?
C4 C3 C11 107.2(5) . . ?
C5 C4 C3 128.0(5) . . ?
C5 C4 C9 123.0(5) . . ?
C9 C4 C3 109.0(5) . . ?
C4 C5 Ir1 122.6(4) . . ?
C6 C5 C4 114.4(5) . . ?
C6 C5 Ir1 122.8(4) . . ?
C7 C6 C5 124.3(5) . . ?
C6 C7 C8 119.2(5) . . ?
C6 C7 C30 122.6(5) . . ?
C8 C7 C30 118.2(5) . . ?
C9 C8 C7 118.6(5) . . ?
C4 C9 C10 107.2(5) . . ?
C8 C9 C4 120.5(5) . . ?
C8 C9 C10 132.3(5) . . ?
C11 C10 C9 107.6(5) . . ?
C15 C10 C9 131.4(5) . . ?
C15 C10 C11 121.0(5) . . ?
C10 C11 C3 109.0(5) . . ?
C12 C11 C3 131.1(5) . . ?
C12 C11 C10 119.9(5) . . ?
C11 C12 C13 118.9(6) . . ?
C14 C13 C12 121.9(6) . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 C34 121.6(5) . . ?
C15 C14 C34 119.4(5) . . ?
C10 C15 C14 119.4(6) . . ?
C18 C17 C22 125.7(6) . . ?
C18 C17 Ir1 70.3(3) . . ?
C21 C17 C18 107.7(5) . . ?
C21 C17 C22 125.9(5) . . ?
C21 C17 Ir1 73.8(3) . . ?
C22 C17 Ir1 128.8(4) . . ?
C17 C18 C23 124.3(5) . . ?
C17 C18 Ir1 72.5(3) . . ?
C19 C18 C17 107.1(5) . . ?
C19 C18 C23 128.2(5) . . ?
C19 C18 Ir1 71.1(3) . . ?
C23 C18 Ir1 126.8(4) . . ?
C18 C19 C24 126.5(6) . . ?
C18 C19 Ir1 71.5(3) . . ?
C20 C19 C18 108.3(5) . . ?
C20 C19 C24 124.7(6) . . ?
C20 C19 Ir1 73.9(3) . . ?
C24 C19 Ir1 126.6(4) . . ?
C19 C20 C25 125.9(6) . . ?
C19 C20 Ir1 69.3(3) . . ?
C21 C20 C19 107.5(5) . . ?
C21 C20 C25 125.5(6) . . ?
C21 C20 Ir1 72.9(3) . . ?
C25 C20 Ir1 132.8(4) . . ?
C17 C21 C26 123.9(6) . . ?
C17 C21 Ir1 70.3(3) . . ?
C20 C21 C17 109.4(5) . . ?
C20 C21 C26 125.7(6) . . ?
C20 C21 Ir1 71.5(3) . . ?
C26 C21 Ir1 133.5(4) . . ?
C7 C30 C32 112.8(5) . . ?
C7 C30 C33 108.9(5) . . ?
C31 C30 C7 109.9(5) . . ?
C31 C30 C32 108.3(5) . . ?
C31 C30 C33 109.6(7) . . ?
C32 C30 C33 107.2(6) . . ?
C35 C34 C14 107.4(5) . . ?
C36 C34 C14 112.8(5) . . ?
C36 C34 C35 108.0(6) . . ?
C37 C34 C14 111.4(5) . . ?
C37 C34 C35 108.5(7) . . ?
C37 C34 C36 108.6(6) . . ?
C1 Ir1 C5 90.7(2) . . ?
C1 Ir1 C17 100.7(2) . . ?
C1 Ir1 C18 94.5(2) . . ?
C1 Ir1 C19 122.8(2) . . ?
C1 Ir1 C20 156.0(2) . . ?
C1 Ir1 C21 133.9(2) . . ?
C1 Ir1 P1 90.02(16) . . ?
C5 Ir1 C17 159.7(2) . . ?
C5 Ir1 C18 125.8(2) . . ?
C5 Ir1 C19 98.0(2) . . ?
C5 Ir1 C20 103.3(2) . . ?
C5 Ir1 C21 135.4(2) . . ?
C5 Ir1 P1 84.77(15) . . ?
C17 Ir1 C20 60.6(2) . . ?
C17 Ir1 C21 35.9(2) . . ?
C17 Ir1 P1 111.76(16) . . ?
C18 Ir1 C17 37.2(2) . . ?
C18 Ir1 C20 61.5(2) . . ?
C18 Ir1 C21 60.7(2) . . ?
C18 Ir1 P1 148.89(15) . . ?
C19 Ir1 C17 61.7(2) . . ?
C19 Ir1 C18 37.3(2) . . ?
C19 Ir1 C20 36.7(2) . . ?
C19 Ir1 C21 60.4(2) . . ?
C19 Ir1 P1 146.87(17) . . ?
C20 Ir1 C21 35.7(2) . . ?
P1 Ir1 C20 110.38(17) . . ?
P1 Ir1 C21 94.63(16) . . ?
C1 O1 C16 121.4(5) . . ?
C27 P1 C28 105.9(3) . . ?
C27 P1 Ir1 112.7(2) . . ?
C28 P1 Ir1 113.4(2) . . ?
C29 P1 C27 102.8(3) . . ?
C29 P1 C28 101.3(3) . . ?
C29 P1 Ir1 119.3(2) . . ?
F1 P2 F2 88.4(3) . . ?
F1 P2 F5 87.9(3) . . ?
F3 P2 F1 178.5(3) . . ?
F3 P2 F2 91.2(3) . . ?
F3 P2 F5 93.5(4) . . ?
F4 P2 F1 90.9(3) . . ?
F4 P2 F2 86.1(4) . . ?
F4 P2 F3 87.6(3) . . ?
F4 P2 F5 172.4(4) . . ?
F5 P2 F2 86.4(4) . . ?
F6 P2 F1 90.2(3) . . ?
F6 P2 F2 177.2(4) . . ?
F6 P2 F3 90.2(3) . . ?
F6 P2 F4 96.5(4) . . ?
F6 P2 F5 91.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
