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

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

data_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1961159'
loop_
_audit_author_name
_audit_author_address
Xu
;Fudan University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H46 Br2 F6 Ir N4 P'
_chemical_formula_weight         1223.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.8779(7)
_cell_length_b                   25.5062(7)
_cell_length_c                   15.6343(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.511(2)
_cell_angle_gamma                90
_cell_volume                     5743.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      54.81

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.529
_shelx_estimated_absorpt_T_min   0.175
_shelx_estimated_absorpt_T_max   0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31640
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         55.030
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5456
_reflns_number_gt                5027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+1.4277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5456
_refine_ls_number_parameters     320
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.0000 0.49408(2) 0.7500 0.03793(13) Uani 1 2 d S T P . .
Br1 Br 0.32940(5) 0.43088(4) 0.27260(6) 0.1073(3) Uani 1 1 d . . . . .
P1 P 0.5000 0.65492(13) 0.2500 0.1092(11) Uani 1 2 d S T P . .
F1 F 0.5613(6) 0.6528(3) 0.1829(6) 0.193(3) Uani 1 1 d . . . . .
F2 F 0.5912(14) 0.6764(9) 0.3132(14) 0.188(7) Uani 0.5 1 d . U P . .
F3 F 0.5491(11) 0.6010(5) 0.2717(14) 0.166(6) Uani 0.5 1 d . U P . .
F4 F 0.4241(12) 0.6329(11) 0.1690(13) 0.178(6) Uani 0.5 1 d . U P . .
F5 F 0.4697(12) 0.7107(6) 0.2225(11) 0.163(6) Uani 0.5 1 d . U P . .
N1 N 0.8753(3) 0.48876(15) 0.6589(3) 0.0417(8) Uani 1 1 d . . . . .
N2 N 0.9483(2) 0.56023(15) 0.8076(2) 0.0407(8) Uani 1 1 d . . . . .
C1 C 0.9378(3) 0.43901(19) 0.8089(3) 0.0466(10) Uani 1 1 d . . . . .
C2 C 0.9712(4) 0.4159(2) 0.8910(4) 0.0577(12) Uani 1 1 d . . . . .
H2 H 1.0316 0.4227 0.9233 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9148(4) 0.3824(3) 0.9259(4) 0.0718(16) Uani 1 1 d . . . . .
H3 H 0.9384 0.3674 0.9812 0.086 Uiso 1 1 calc R U . . .
C4 C 0.8272(5) 0.3714(3) 0.8810(5) 0.085(2) Uani 1 1 d . . . . .
H4 H 0.7910 0.3490 0.9054 0.102 Uiso 1 1 calc R U . . .
C5 C 0.7901(4) 0.3938(3) 0.7969(4) 0.0754(17) Uani 1 1 d . . . . .
H5 H 0.7295 0.3869 0.7654 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8479(3) 0.4270(2) 0.7623(4) 0.0535(11) Uani 1 1 d . . . . .
C7 C 0.8145(3) 0.45362(18) 0.6768(3) 0.0464(10) Uani 1 1 d . . . . .
C8 C 0.7288(3) 0.4448(2) 0.6172(3) 0.0516(11) Uani 1 1 d . . . . .
H8 H 0.6880 0.4204 0.6310 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7035(3) 0.4718(2) 0.5375(3) 0.0508(11) Uani 1 1 d . . . . .
C10 C 0.7675(4) 0.5084(2) 0.5208(4) 0.0529(13) Uani 1 1 d . . . . .
H10 H 0.7542 0.5276 0.4686 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8501(3) 0.5154(2) 0.5827(3) 0.0480(11) Uani 1 1 d . . . . .
H11 H 0.8913 0.5402 0.5711 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6135(3) 0.4621(2) 0.4740(3) 0.0568(12) Uani 1 1 d . . . . .
C13 C 0.5696(5) 0.5009(2) 0.4160(5) 0.0598(15) Uani 1 1 d . . . . .
H13 H 0.5976 0.5335 0.4168 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4851(5) 0.4917(3) 0.3574(5) 0.0692(18) Uani 1 1 d . . . . .
H14 H 0.4557 0.5182 0.3198 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4446(4) 0.4434(3) 0.3548(4) 0.0785(19) Uani 1 1 d . . . . .
C16 C 0.4851(5) 0.4041(3) 0.4113(6) 0.097(2) Uani 1 1 d . . . . .
H16 H 0.4565 0.3715 0.4096 0.117 Uiso 1 1 calc R U . . .
C17 C 0.5694(4) 0.4139(3) 0.4710(5) 0.0796(19) Uani 1 1 d . . . . .
H17 H 0.5972 0.3876 0.5099 0.096 Uiso 1 1 calc R U . . .
C18 C 0.9687(3) 0.60794(18) 0.7805(3) 0.0427(9) Uani 1 1 d . . . . .
C19 C 0.9340(4) 0.6522(2) 0.8088(4) 0.0579(13) Uani 1 1 d . . . . .
H19 H 0.9504 0.6847 0.7902 0.070 Uiso 1 1 calc R U . . .
C20 C 0.8746(4) 0.6501(2) 0.8648(4) 0.0649(14) Uani 1 1 d . . . . .
C21 C 0.8558(4) 0.6006(2) 0.8912(3) 0.0544(12) Uani 1 1 d . . . . .
H21 H 0.8168 0.5968 0.9290 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8932(3) 0.5571(2) 0.8632(3) 0.0466(10) Uani 1 1 d . . . . .
H22 H 0.8802 0.5243 0.8832 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8315(6) 0.6992(3) 0.8917(6) 0.096(2) Uani 1 1 d . U . . .
C24 C 0.7593(9) 0.6851(5) 0.9420(10) 0.176(5) Uani 1 1 d . U . . .
H24A H 0.7899 0.6714 0.9990 0.264 Uiso 1 1 calc R U . . .
H24B H 0.7176 0.6592 0.9095 0.264 Uiso 1 1 calc R U . . .
H24C H 0.7248 0.7159 0.9492 0.264 Uiso 1 1 calc R U . . .
C25 C 0.9105(9) 0.7344(4) 0.9429(8) 0.143(4) Uani 1 1 d . U . . .
H25A H 0.9286 0.7234 1.0035 0.214 Uiso 1 1 calc R U . . .
H25B H 0.8896 0.7701 0.9399 0.214 Uiso 1 1 calc R U . . .
H25C H 0.9626 0.7317 0.9173 0.214 Uiso 1 1 calc R U . . .
C26 C 0.7827(8) 0.7308(4) 0.8062(11) 0.165(5) Uani 1 1 d . U . . .
H26A H 0.7705 0.7659 0.8222 0.247 Uiso 1 1 calc R U . . .
H26B H 0.7252 0.7140 0.7777 0.247 Uiso 1 1 calc R U . . .
H26C H 0.8225 0.7316 0.7665 0.247 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.026(5) 2_756 ?
Ir1 C1 2.026(5) . ?
Ir1 N1 2.041(4) 2_756 ?
Ir1 N1 2.041(4) . ?
Ir1 N2 2.144(4) . ?
Ir1 N2 2.144(4) 2_756 ?
Br1 C15 1.894(5) . ?
P1 F5 1.521(12) . ?
P1 F5 1.521(12) 2_655 ?
P1 F1 1.554(8) 2_655 ?
P1 F1 1.554(8) . ?
P1 F3 1.555(13) . ?
P1 F3 1.555(13) 2_655 ?
P1 F2 1.563(19) . ?
P1 F2 1.563(19) 2_655 ?
P1 F4 1.574(16) 2_655 ?
P1 F4 1.574(16) . ?
F2 F4 1.18(2) 2_655 ?
F2 F5 1.28(2) 2_655 ?
F3 F4 1.22(2) 2_655 ?
F3 F3 1.45(3) 2_655 ?
F4 F2 1.18(2) 2_655 ?
F4 F3 1.22(2) 2_655 ?
F5 F5 1.08(3) 2_655 ?
F5 F2 1.28(2) 2_655 ?
N1 C11 1.341(7) . ?
N1 C7 1.351(6) . ?
N2 C22 1.338(6) . ?
N2 C18 1.348(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.388(7) . ?
C2 C3 1.400(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.346(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.471(7) . ?
C7 C8 1.397(6) . ?
C8 C9 1.391(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(8) . ?
C9 C12 1.475(7) . ?
C10 C11 1.372(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.388(8) . ?
C12 C13 1.389(8) . ?
C13 C14 1.378(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(10) . ?
C16 C17 1.386(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.361(7) . ?
C18 C18 1.489(8) 2_756 ?
C19 C20 1.392(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(8) . ?
C20 C23 1.516(8) . ?
C21 C22 1.361(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.525(12) . ?
C23 C25 1.535(13) . ?
C23 C26 1.573(17) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C1 92.2(3) 2_756 . ?
C1 Ir1 N1 80.33(18) 2_756 2_756 ?
C1 Ir1 N1 94.35(18) . 2_756 ?
C1 Ir1 N1 94.35(18) 2_756 . ?
C1 Ir1 N1 80.33(18) . . ?
N1 Ir1 N1 172.4(2) 2_756 . ?
C1 Ir1 N2 171.64(15) 2_756 . ?
C1 Ir1 N2 95.8(2) . . ?
N1 Ir1 N2 96.81(15) 2_756 . ?
N1 Ir1 N2 89.20(15) . . ?
C1 Ir1 N2 95.8(2) 2_756 2_756 ?
C1 Ir1 N2 171.64(15) . 2_756 ?
N1 Ir1 N2 89.20(15) 2_756 2_756 ?
N1 Ir1 N2 96.81(15) . 2_756 ?
N2 Ir1 N2 76.2(2) . 2_756 ?
F5 P1 F5 41.6(13) . 2_655 ?
F5 P1 F1 92.3(8) . 2_655 ?
F5 P1 F1 91.4(8) 2_655 2_655 ?
F5 P1 F1 91.4(8) . . ?
F5 P1 F1 92.3(8) 2_655 . ?
F1 P1 F1 176.1(7) 2_655 . ?
F5 P1 F3 168.2(10) . . ?
F5 P1 F3 132.5(10) 2_655 . ?
F1 P1 F3 98.4(8) 2_655 . ?
F1 P1 F3 78.1(8) . . ?
F5 P1 F3 132.5(9) . 2_655 ?
F5 P1 F3 168.2(10) 2_655 2_655 ?
F1 P1 F3 78.1(8) 2_655 2_655 ?
F1 P1 F3 98.4(8) . 2_655 ?
F3 P1 F3 55.6(13) . 2_655 ?
F5 P1 F2 90.0(14) . . ?
F5 P1 F2 49.1(8) 2_655 . ?
F1 P1 F2 98.6(9) 2_655 . ?
F1 P1 F2 82.8(9) . . ?
F3 P1 F2 83.5(10) . . ?
F3 P1 F2 137.2(13) 2_655 . ?
F5 P1 F2 49.1(8) . 2_655 ?
F5 P1 F2 90.0(14) 2_655 2_655 ?
F1 P1 F2 82.8(9) 2_655 2_655 ?
F1 P1 F2 98.6(9) . 2_655 ?
F3 P1 F2 137.2(13) . 2_655 ?
F3 P1 F2 83.5(10) 2_655 2_655 ?
F2 P1 F2 139.0(18) . 2_655 ?
F5 P1 F4 131.5(14) . 2_655 ?
F5 P1 F4 90.2(11) 2_655 2_655 ?
F1 P1 F4 82.5(8) 2_655 2_655 ?
F1 P1 F4 96.1(8) . 2_655 ?
F3 P1 F4 46.0(9) . 2_655 ?
F3 P1 F4 93.7(16) 2_655 2_655 ?
F2 P1 F4 44.1(9) . 2_655 ?
F2 P1 F4 165.3(12) 2_655 2_655 ?
F5 P1 F4 90.2(11) . . ?
F5 P1 F4 131.5(14) 2_655 . ?
F1 P1 F4 96.1(8) 2_655 . ?
F1 P1 F4 82.5(8) . . ?
F3 P1 F4 93.7(16) . . ?
F3 P1 F4 46.0(9) 2_655 . ?
F2 P1 F4 165.3(12) . . ?
F2 P1 F4 44.1(9) 2_655 . ?
F4 P1 F4 138(2) 2_655 . ?
F4 F2 F5 126(2) 2_655 2_655 ?
F4 F2 P1 68.4(13) 2_655 . ?
F5 F2 P1 63.8(10) 2_655 . ?
F4 F3 F3 117.0(17) 2_655 2_655 ?
F4 F3 P1 67.8(11) 2_655 . ?
F3 F3 P1 62.2(7) 2_655 . ?
F2 F4 F3 120(2) 2_655 2_655 ?
F2 F4 P1 67.5(13) 2_655 . ?
F3 F4 P1 66.2(11) 2_655 . ?
F5 F5 F2 134.9(13) 2_655 2_655 ?
F5 F5 P1 69.2(7) 2_655 . ?
F2 F5 P1 67.2(11) 2_655 . ?
C11 N1 C7 117.9(4) . . ?
C11 N1 Ir1 126.1(3) . . ?
C7 N1 Ir1 116.0(3) . . ?
C22 N2 C18 118.8(4) . . ?
C22 N2 Ir1 124.7(3) . . ?
C18 N2 Ir1 116.4(3) . . ?
C2 C1 C6 117.8(5) . . ?
C2 C1 Ir1 128.1(4) . . ?
C6 C1 Ir1 113.9(3) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C1 C6 C5 122.2(5) . . ?
C1 C6 C7 115.8(4) . . ?
C5 C6 C7 121.9(5) . . ?
N1 C7 C8 121.0(4) . . ?
N1 C7 C6 113.9(4) . . ?
C8 C7 C6 125.1(4) . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 116.9(4) . . ?
C8 C9 C12 121.0(5) . . ?
C10 C9 C12 122.1(5) . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N1 C11 C10 124.2(5) . . ?
N1 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C17 C12 C13 117.9(5) . . ?
C17 C12 C9 120.9(5) . . ?
C13 C12 C9 121.2(5) . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 Br1 119.3(5) . . ?
C16 C15 Br1 119.3(5) . . ?
C15 C16 C17 118.5(7) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C12 121.6(6) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
N2 C18 C19 120.9(4) . . ?
N2 C18 C18 115.3(2) . 2_756 ?
C19 C18 C18 123.8(3) . 2_756 ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 115.7(5) . . ?
C21 C20 C23 122.8(5) . . ?
C19 C20 C23 121.5(6) . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N2 C22 C21 121.8(5) . . ?
N2 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C20 C23 C24 110.5(7) . . ?
C20 C23 C25 107.8(7) . . ?
C24 C23 C25 114.5(8) . . ?
C20 C23 C26 108.9(7) . . ?
C24 C23 C26 108.9(9) . . ?
C25 C23 C26 105.9(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F5 P1 F2 F4 162.1(17) . . . 2_655 ?
F5 P1 F2 F4 154(2) 2_655 . . 2_655 ?
F1 P1 F2 F4 69.8(17) 2_655 . . 2_655 ?
F1 P1 F2 F4 -106.5(16) . . . 2_655 ?
F3 P1 F2 F4 -27.7(17) . . . 2_655 ?
F3 P1 F2 F4 -12(3) 2_655 . . 2_655 ?
F2 P1 F2 F4 158.7(19) 2_655 . . 2_655 ?
F4 P1 F2 F4 -107(8) . . . 2_655 ?
F5 P1 F2 F5 7.9(17) . . . 2_655 ?
F1 P1 F2 F5 -84.4(13) 2_655 . . 2_655 ?
F1 P1 F2 F5 99.3(13) . . . 2_655 ?
F3 P1 F2 F5 178.1(14) . . . 2_655 ?
F3 P1 F2 F5 -166.1(14) 2_655 . . 2_655 ?
F2 P1 F2 F5 4.5(10) 2_655 . . 2_655 ?
F4 P1 F2 F5 -154(2) 2_655 . . 2_655 ?
F4 P1 F2 F5 99(7) . . . 2_655 ?
F5 P1 F3 F4 83(5) . . . 2_655 ?
F5 P1 F3 F4 28.7(19) 2_655 . . 2_655 ?
F1 P1 F3 F4 -71.0(13) 2_655 . . 2_655 ?
F1 P1 F3 F4 110.8(13) . . . 2_655 ?
F3 P1 F3 F4 -140(2) 2_655 . . 2_655 ?
F2 P1 F3 F4 26.8(15) . . . 2_655 ?
F2 P1 F3 F4 -159.4(16) 2_655 . . 2_655 ?
F4 P1 F3 F4 -167.7(9) . . . 2_655 ?
F5 P1 F3 F3 -136(4) . . . 2_655 ?
F5 P1 F3 F3 169.0(12) 2_655 . . 2_655 ?
F1 P1 F3 F3 69.3(15) 2_655 . . 2_655 ?
F1 P1 F3 F3 -109.0(16) . . . 2_655 ?
F2 P1 F3 F3 167.0(18) . . . 2_655 ?
F2 P1 F3 F3 -19(3) 2_655 . . 2_655 ?
F4 P1 F3 F3 140(2) 2_655 . . 2_655 ?
F4 P1 F3 F3 -27.4(16) . . . 2_655 ?
F5 P1 F4 F2 -19.2(17) . . . 2_655 ?
F5 P1 F4 F2 -24(2) 2_655 . . 2_655 ?
F1 P1 F4 F2 73.1(17) 2_655 . . 2_655 ?
F1 P1 F4 F2 -110.6(17) . . . 2_655 ?
F3 P1 F4 F2 171.9(17) . . . 2_655 ?
F3 P1 F4 F2 140(2) 2_655 . . 2_655 ?
F2 P1 F4 F2 -110(6) . . . 2_655 ?
F4 P1 F4 F2 158.6(18) 2_655 . . 2_655 ?
F5 P1 F4 F3 -159.3(14) . . . 2_655 ?
F5 P1 F4 F3 -164.3(13) 2_655 . . 2_655 ?
F1 P1 F4 F3 -66.9(13) 2_655 . . 2_655 ?
F1 P1 F4 F3 109.3(13) . . . 2_655 ?
F3 P1 F4 F3 31.9(18) . . . 2_655 ?
F2 P1 F4 F3 110(7) . . . 2_655 ?
F2 P1 F4 F3 -140(2) 2_655 . . 2_655 ?
F4 P1 F4 F3 18.6(10) 2_655 . . 2_655 ?
F1 P1 F5 F5 89.5(18) 2_655 . . 2_655 ?
F1 P1 F5 F5 -91.9(18) . . . 2_655 ?
F3 P1 F5 F5 -65(6) . . . 2_655 ?
F3 P1 F5 F5 165.4(16) 2_655 . . 2_655 ?
F2 P1 F5 F5 -9(2) . . . 2_655 ?
F2 P1 F5 F5 168(3) 2_655 . . 2_655 ?
F4 P1 F5 F5 8(3) 2_655 . . 2_655 ?
F4 P1 F5 F5 -174.3(19) . . . 2_655 ?
F5 P1 F5 F2 -168(3) 2_655 . . 2_655 ?
F1 P1 F5 F2 -78.5(14) 2_655 . . 2_655 ?
F1 P1 F5 F2 100.1(14) . . . 2_655 ?
F3 P1 F5 F2 127(5) . . . 2_655 ?
F3 P1 F5 F2 -3(2) 2_655 . . 2_655 ?
F2 P1 F5 F2 -177.0(7) . . . 2_655 ?
F4 P1 F5 F2 -160.4(16) 2_655 . . 2_655 ?
F4 P1 F5 F2 17.7(16) . . . 2_655 ?
C6 C1 C2 C3 -1.2(8) . . . . ?
Ir1 C1 C2 C3 173.1(5) . . . . ?
C1 C2 C3 C4 0.3(11) . . . . ?
C2 C3 C4 C5 0.0(12) . . . . ?
C3 C4 C5 C6 0.7(12) . . . . ?
C2 C1 C6 C5 1.9(9) . . . . ?
Ir1 C1 C6 C5 -173.2(5) . . . . ?
C2 C1 C6 C7 178.2(5) . . . . ?
Ir1 C1 C6 C7 3.1(6) . . . . ?
C4 C5 C6 C1 -1.7(10) . . . . ?
C4 C5 C6 C7 -177.8(6) . . . . ?
C11 N1 C7 C8 1.0(7) . . . . ?
Ir1 N1 C7 C8 -176.9(4) . . . . ?
C11 N1 C7 C6 -179.2(4) . . . . ?
Ir1 N1 C7 C6 3.0(5) . . . . ?
C1 C6 C7 N1 -4.0(7) . . . . ?
C5 C6 C7 N1 172.3(6) . . . . ?
C1 C6 C7 C8 175.9(5) . . . . ?
C5 C6 C7 C8 -7.8(9) . . . . ?
N1 C7 C8 C9 0.1(8) . . . . ?
C6 C7 C8 C9 -179.7(5) . . . . ?
C7 C8 C9 C10 -0.6(8) . . . . ?
C7 C8 C9 C12 179.3(5) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C12 C9 C10 C11 -179.9(5) . . . . ?
C7 N1 C11 C10 -1.6(8) . . . . ?
Ir1 N1 C11 C10 176.0(4) . . . . ?
C9 C10 C11 N1 1.1(9) . . . . ?
C8 C9 C12 C17 -27.2(8) . . . . ?
C10 C9 C12 C17 152.7(6) . . . . ?
C8 C9 C12 C13 152.1(6) . . . . ?
C10 C9 C12 C13 -28.0(8) . . . . ?
C17 C12 C13 C14 -0.1(10) . . . . ?
C9 C12 C13 C14 -179.4(6) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C13 C14 C15 C16 1.9(12) . . . . ?
C13 C14 C15 Br1 -179.0(6) . . . . ?
C14 C15 C16 C17 -0.9(12) . . . . ?
Br1 C15 C16 C17 180.0(6) . . . . ?
C15 C16 C17 C12 -0.6(12) . . . . ?
C13 C12 C17 C16 1.1(11) . . . . ?
C9 C12 C17 C16 -179.6(7) . . . . ?
C22 N2 C18 C19 -0.2(7) . . . . ?
Ir1 N2 C18 C19 175.7(4) . . . . ?
C22 N2 C18 C18 179.3(5) . . . 2_756 ?
Ir1 N2 C18 C18 -4.8(6) . . . 2_756 ?
N2 C18 C19 C20 -1.5(8) . . . . ?
C18 C18 C19 C20 179.1(6) 2_756 . . . ?
C18 C19 C20 C21 1.7(9) . . . . ?
C18 C19 C20 C23 -176.2(6) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C23 C20 C21 C22 177.6(6) . . . . ?
C18 N2 C22 C21 1.6(7) . . . . ?
Ir1 N2 C22 C21 -173.9(4) . . . . ?
C20 C21 C22 N2 -1.3(8) . . . . ?
C21 C20 C23 C24 -5.9(12) . . . . ?
C19 C20 C23 C24 171.9(9) . . . . ?
C21 C20 C23 C25 120.0(8) . . . . ?
C19 C20 C23 C25 -62.2(10) . . . . ?
C21 C20 C23 C26 -125.5(8) . . . . ?
C19 C20 C23 C26 52.3(10) . . . . ?

_refine_diff_density_max         1.728
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.158



####################################################################### 
# 
# 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_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1961161'
loop_
_audit_author_name
_audit_author_address
Xu
;Fudan University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Br2 Cl0.50 F9 Ir N4 P1.50'
_chemical_formula_weight         1161.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.3884(14)
_cell_length_b                   14.5156(18)
_cell_length_c                   14.8459(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.062(5)
_cell_angle_gamma                90
_cell_volume                     2369.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      54.77

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1130
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    5.795
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24330
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_max         54.806
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4490
_reflns_number_gt                3565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1354P)²+5.9195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4490
_refine_ls_number_parameters     249
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.2500 0.49669(3) 0.2500 0.0532(2) Uani 1 2 d S T P . .
Br1 Br 0.10673(10) 0.41013(9) 0.64869(7) 0.0909(4) Uani 1 1 d . . . . .
P1 P 0.8633(7) 0.1524(6) 0.5042(6) 0.210(3) Uani 0.75 1 d D U P A 1
F1 F 0.8605(13) 0.2469(9) 0.4588(9) 0.163(5) Uiso 0.75 1 d D . P A 1
F2 F 0.883(3) 0.0535(14) 0.5539(19) 0.303(11) Uiso 0.75 1 d D . P A 1
F3 F 0.7266(17) 0.1251(16) 0.4824(17) 0.263(10) Uiso 0.75 1 d D . P A 1
F4 F 1.0061(19) 0.165(3) 0.524(3) 0.38(2) Uiso 0.75 1 d D . P A 1
F5 F 0.866(4) 0.114(2) 0.4007(17) 0.347(14) Uiso 0.75 1 d D . P A 1
F6 F 0.862(3) 0.1974(19) 0.6015(14) 0.436(18) Uiso 0.75 1 d D U P A 1
Cl1 Cl 0.8633(7) 0.1524(6) 0.5042(6) 0.210(3) Uani 0.25 1 d . . P B 2
N1 N 0.1997(7) 0.4848(4) 0.3723(5) 0.0581(16) Uani 1 1 d . . . . .
N2 N 0.3671(6) 0.6129(4) 0.2922(4) 0.0550(14) Uani 1 1 d . . . . .
C1 C 0.1236(8) 0.3997(6) 0.2135(6) 0.0607(18) Uani 1 1 d . . . . .
C2 C 0.0706(9) 0.3588(6) 0.1243(6) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.1021 0.3744 0.0730 0.086 Uiso 1 1 calc R U . . .
C3 C -0.0251(9) 0.2973(7) 0.1109(7) 0.078(3) Uani 1 1 d . . . . .
H3 H -0.0557 0.2703 0.0511 0.094 Uiso 1 1 calc R U . . .
C4 C -0.0758(11) 0.2749(8) 0.1796(8) 0.097(3) Uani 1 1 d . . . . .
H4 H -0.1428 0.2335 0.1679 0.116 Uiso 1 1 calc R U . . .
C5 C -0.0302(8) 0.3124(7) 0.2692(7) 0.082(3) Uani 1 1 d . . . . .
H5 H -0.0657 0.2967 0.3184 0.098 Uiso 1 1 calc R U . . .
C6 C 0.0669(7) 0.3722(6) 0.2846(5) 0.0613(18) Uani 1 1 d . . . . .
C7 C 0.1189(7) 0.4172(5) 0.3743(5) 0.0575(18) Uani 1 1 d . . . . .
C8 C 0.0884(7) 0.3934(6) 0.4576(5) 0.0633(19) Uani 1 1 d . . . . .
H8 H 0.0332 0.3448 0.4595 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1413(8) 0.4430(7) 0.5350(5) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.2177(9) 0.5159(7) 0.5335(7) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.2502 0.5519 0.5877 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2455(8) 0.5349(7) 0.4503(5) 0.0646(19) Uani 1 1 d . . . . .
H11 H 0.2986 0.5848 0.4478 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3157(7) 0.6979(5) 0.2747(5) 0.0575(17) Uani 1 1 d . . . . .
C13 C 0.3853(7) 0.7784(6) 0.2976(6) 0.066(2) Uani 1 1 d . . . . .
H13 H 0.3488 0.8371 0.2817 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5065(8) 0.7720(6) 0.3430(6) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.5538(8) 0.6871(6) 0.3594(6) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.6381 0.6814 0.3892 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4864(7) 0.6074(6) 0.3351(6) 0.0614(18) Uani 1 1 d . . . . .
H16 H 0.5243 0.5489 0.3487 0.074 Uiso 1 1 calc R U . . .
C17 C 0.5849(9) 0.8575(7) 0.3694(8) 0.091(3) Uani 1 1 d D U . . .
C18 C 0.5302(15) 0.9185(11) 0.4274(15) 0.158(7) Uani 1 1 d D U . . .
H18A H 0.4419 0.9207 0.4013 0.237 Uiso 1 1 calc R U . . .
H18B H 0.5639 0.9807 0.4280 0.237 Uiso 1 1 calc R U . . .
H18C H 0.5486 0.8945 0.4912 0.237 Uiso 1 1 calc R U . . .
C19 C 0.7170(11) 0.8342(10) 0.4120(14) 0.144(6) Uani 1 1 d D U . . .
H19A H 0.7586 0.8877 0.4461 0.216 Uiso 1 1 calc R U . . .
H19B H 0.7556 0.8175 0.3624 0.216 Uiso 1 1 calc R U . . .
H19C H 0.7225 0.7822 0.4550 0.216 Uiso 1 1 calc R U . . .
C20 C 0.5819(19) 0.9110(11) 0.2797(13) 0.178(8) Uani 1 1 d D U . . .
H20A H 0.4973 0.9238 0.2462 0.267 Uiso 1 1 calc R U . . .
H20B H 0.6203 0.8740 0.2399 0.267 Uiso 1 1 calc R U . . .
H20C H 0.6261 0.9691 0.2955 0.267 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 1.985(9) 2 ?
Ir1 C1 1.985(9) . ?
Ir1 N1 2.048(7) . ?
Ir1 N1 2.048(7) 2 ?
Ir1 N2 2.141(7) 2 ?
Ir1 N2 2.141(7) . ?
Br1 C9 1.892(8) . ?
P1 F1 1.526(12) . ?
P1 F3 1.556(16) . ?
P1 F4 1.586(18) . ?
P1 F6 1.589(16) . ?
P1 F2 1.603(17) . ?
P1 F5 1.641(19) . ?
N1 C7 1.352(10) . ?
N1 C11 1.353(11) . ?
N2 C16 1.344(10) . ?
N2 C12 1.362(10) . ?
C1 C6 1.431(11) . ?
C1 C2 1.433(11) . ?
C2 C3 1.382(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.336(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.463(11) . ?
C7 C8 1.412(10) . ?
C8 C9 1.356(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(14) . ?
C10 C11 1.380(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.404(11) . ?
C12 C12 1.485(16) 2 ?
C13 C14 1.372(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.342(13) . ?
C14 C17 1.520(13) . ?
C15 C16 1.383(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.480(13) . ?
C17 C19 1.511(13) . ?
C17 C20 1.535(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C1 Ir1 C1 89.7(5) 2 . ?
C1 Ir1 N1 92.8(3) 2 . ?
C1 Ir1 N1 80.4(3) . . ?
C1 Ir1 N1 80.4(3) 2 2 ?
C1 Ir1 N1 92.8(3) . 2 ?
N1 Ir1 N1 170.4(4) . 2 ?
C1 Ir1 N2 172.3(3) 2 2 ?
C1 Ir1 N2 97.3(3) . 2 ?
N1 Ir1 N2 91.6(3) . 2 ?
N1 Ir1 N2 95.9(3) 2 2 ?
C1 Ir1 N2 97.3(3) 2 . ?
C1 Ir1 N2 172.3(3) . . ?
N1 Ir1 N2 95.9(3) . . ?
N1 Ir1 N2 91.6(3) 2 . ?
N2 Ir1 N2 76.0(4) 2 . ?
F1 P1 F3 103.4(12) . . ?
F1 P1 F4 83.1(19) . . ?
F3 P1 F4 172(2) . . ?
F1 P1 F6 91.5(11) . . ?
F3 P1 F6 92.8(12) . . ?
F4 P1 F6 91.9(13) . . ?
F1 P1 F2 173.2(14) . . ?
F3 P1 F2 83.3(15) . . ?
F4 P1 F2 90(2) . . ?
F6 P1 F2 89.1(12) . . ?
F1 P1 F5 83.8(13) . . ?
F3 P1 F5 89.0(17) . . ?
F4 P1 F5 86.9(18) . . ?
F6 P1 F5 175.2(16) . . ?
F2 P1 F5 95.5(16) . . ?
C7 N1 C11 119.0(7) . . ?
C7 N1 Ir1 115.5(5) . . ?
C11 N1 Ir1 125.4(6) . . ?
C16 N2 C12 118.4(7) . . ?
C16 N2 Ir1 124.6(6) . . ?
C12 N2 Ir1 117.0(5) . . ?
C6 C1 C2 113.8(8) . . ?
C6 C1 Ir1 115.5(6) . . ?
C2 C1 Ir1 130.4(6) . . ?
C3 C2 C1 121.9(8) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 121.9(9) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.0(10) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.0(9) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 123.4(8) . . ?
C5 C6 C7 123.4(8) . . ?
C1 C6 C7 113.2(7) . . ?
N1 C7 C8 121.4(8) . . ?
N1 C7 C6 114.9(7) . . ?
C8 C7 C6 123.7(8) . . ?
C9 C8 C7 117.1(8) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
C8 C9 C10 122.6(8) . . ?
C8 C9 Br1 118.2(7) . . ?
C10 C9 Br1 119.2(7) . . ?
C9 C10 C11 117.5(9) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
N1 C11 C10 122.1(9) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N2 C12 C13 121.3(7) . . ?
N2 C12 C12 115.0(4) . 2 ?
C13 C12 C12 123.6(5) . 2 ?
C14 C13 C12 119.7(8) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 117.1(8) . . ?
C15 C14 C17 121.5(9) . . ?
C13 C14 C17 121.3(9) . . ?
C14 C15 C16 123.4(8) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
N2 C16 C15 119.9(8) . . ?
N2 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C19 114.5(13) . . ?
C18 C17 C14 109.3(9) . . ?
C19 C17 C14 112.3(9) . . ?
C18 C17 C20 106.5(13) . . ?
C19 C17 C20 105.8(13) . . ?
C14 C17 C20 108.0(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.1(13) . . . . ?
Ir1 C1 C2 C3 -174.1(7) . . . . ?
C1 C2 C3 C4 2.1(16) . . . . ?
C2 C3 C4 C5 -1.5(18) . . . . ?
C3 C4 C5 C6 0.1(18) . . . . ?
C4 C5 C6 C1 0.8(15) . . . . ?
C4 C5 C6 C7 178.1(9) . . . . ?
C2 C1 C6 C5 -0.3(13) . . . . ?
Ir1 C1 C6 C5 173.7(8) . . . . ?
C2 C1 C6 C7 -177.8(8) . . . . ?
Ir1 C1 C6 C7 -3.8(9) . . . . ?
C11 N1 C7 C8 -4.7(12) . . . . ?
Ir1 N1 C7 C8 171.6(6) . . . . ?
C11 N1 C7 C6 175.1(8) . . . . ?
Ir1 N1 C7 C6 -8.6(9) . . . . ?
C5 C6 C7 N1 -169.5(8) . . . . ?
C1 C6 C7 N1 8.0(10) . . . . ?
C5 C6 C7 C8 10.3(13) . . . . ?
C1 C6 C7 C8 -172.2(8) . . . . ?
N1 C7 C8 C9 1.7(12) . . . . ?
C6 C7 C8 C9 -178.1(8) . . . . ?
C7 C8 C9 C10 2.6(13) . . . . ?
C7 C8 C9 Br1 -177.9(6) . . . . ?
C8 C9 C10 C11 -3.6(14) . . . . ?
Br1 C9 C10 C11 176.9(7) . . . . ?
C7 N1 C11 C10 3.7(13) . . . . ?
Ir1 N1 C11 C10 -172.3(7) . . . . ?
C9 C10 C11 N1 0.4(14) . . . . ?
C16 N2 C12 C13 2.3(10) . . . . ?
Ir1 N2 C12 C13 -178.4(6) . . . . ?
C16 N2 C12 C12 178.7(7) . . . 2 ?
Ir1 N2 C12 C12 -2.0(10) . . . 2 ?
N2 C12 C13 C14 -3.6(12) . . . . ?
C12 C12 C13 C14 -179.7(9) 2 . . . ?
C12 C13 C14 C15 3.2(12) . . . . ?
C12 C13 C14 C17 -179.7(8) . . . . ?
C13 C14 C15 C16 -1.7(12) . . . . ?
C17 C14 C15 C16 -178.8(8) . . . . ?
C12 N2 C16 C15 -0.7(11) . . . . ?
Ir1 N2 C16 C15 -180.0(5) . . . . ?
C14 C15 C16 N2 0.5(12) . . . . ?
C15 C14 C17 C18 -126.8(13) . . . . ?
C13 C14 C17 C18 56.3(15) . . . . ?
C15 C14 C17 C19 1.5(15) . . . . ?
C13 C14 C17 C19 -175.5(11) . . . . ?
C15 C14 C17 C20 117.7(12) . . . . ?
C13 C14 C17 C20 -59.3(14) . . . . ?

_refine_diff_density_max         1.368
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.202



####################################################################### 
# 
# 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_ga_81011a_a
_database_code_depnum_ccdc_archive 'CCDC 1961160'
loop_
_audit_author_name
_audit_author_address
Xu
;Fudan University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 F6 Ir N4 P'
_chemical_formula_weight         1218.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.1698(5)
_cell_length_b                   14.9926(6)
_cell_length_c                   16.2329(7)
_cell_angle_alpha                78.0790(10)
_cell_angle_beta                 89.769(2)
_cell_angle_gamma                77.466(2)
_cell_volume                     2826.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9508
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      69.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.542
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98048
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.963
_diffrn_reflns_theta_max         61.498
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13318
_reflns_number_gt                11785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+2.2159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13318
_refine_ls_number_parameters     786
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.38435(2) 0.73882(2) 0.78260(2) 0.05272(6) Uani 1 1 d . . . . .
P1 P 0.5000 0.5000 0.5000 0.1154(8) Uani 1 2 d S . P . .
P2 P 0.8937(5) 0.9894(4) 0.5459(4) 0.1578(18) Uani 0.5 1 d D . P . .
F1 F 0.4175(4) 0.5123(4) 0.5729(3) 0.1725(19) Uani 1 1 d . . . . .
F2 F 0.5709(5) 0.4073(3) 0.5576(2) 0.1603(17) Uani 1 1 d . . . . .
F3 F 0.5740(5) 0.5578(3) 0.5374(3) 0.1641(17) Uani 1 1 d . . . . .
F4 F 0.8349(10) 0.9198(9) 0.5948(7) 0.205(5) Uani 0.5 1 d D U P . .
F5 F 0.9439(14) 1.0591(10) 0.4821(10) 0.217(5) Uani 0.5 1 d . U P . .
F6 F 0.8359(13) 1.0635(8) 0.5925(7) 0.209(5) Uani 0.5 1 d D U P . .
F7 F 0.944(2) 0.9241(12) 0.4844(12) 0.302(9) Uani 0.5 1 d D U P . .
F8 F 0.9908(14) 0.9599(13) 0.6053(11) 0.293(8) Uani 0.5 1 d D U P . .
F9 F 0.7828(12) 1.0258(11) 0.5026(13) 0.301(9) Uani 0.5 1 d D U P . .
N1 N 0.4644(3) 0.60187(18) 0.79161(18) 0.0556(7) Uani 1 1 d . . . . .
N2 N 0.3042(3) 0.87260(18) 0.78622(18) 0.0556(6) Uani 1 1 d . . . . .
N3 N 0.4525(2) 0.78509(18) 0.66379(18) 0.0548(6) Uani 1 1 d . . . . .
N4 N 0.2701(3) 0.71757(19) 0.69392(18) 0.0562(7) Uani 1 1 d . . . . .
C1 C 0.3147(3) 0.6798(2) 0.8869(2) 0.0571(8) Uani 1 1 d . . . . .
C2 C 0.2332(4) 0.7224(3) 0.9357(2) 0.0678(10) Uani 1 1 d . . . . .
H2 H 0.2058 0.7882 0.9215 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1916(4) 0.6708(3) 1.0044(3) 0.0794(12) Uani 1 1 d . . . . .
H3 H 0.1366 0.7016 1.0369 0.095 Uiso 1 1 calc R U . . .
C4 C 0.2293(4) 0.5746(3) 1.0264(3) 0.0823(13) Uani 1 1 d . . . . .
H4 H 0.2000 0.5395 1.0736 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3084(4) 0.5307(3) 0.9803(2) 0.0702(10) Uani 1 1 d . . . . .
H5 H 0.3349 0.4649 0.9955 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3511(3) 0.5818(2) 0.9106(2) 0.0577(8) Uani 1 1 d . . . . .
C7 C 0.4349(3) 0.5394(2) 0.8568(2) 0.0554(8) Uani 1 1 d . . . . .
C8 C 0.4824(3) 0.4438(2) 0.8667(2) 0.0623(9) Uani 1 1 d . . . . .
H8 H 0.4607 0.4010 0.9122 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5596(3) 0.4102(2) 0.8120(2) 0.0593(8) Uani 1 1 d . . . . .
C10 C 0.5878(4) 0.4763(3) 0.7458(3) 0.0673(10) Uani 1 1 d . . . . .
H10 H 0.6404 0.4568 0.7061 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5392(3) 0.5694(2) 0.7383(2) 0.0641(9) Uani 1 1 d . . . . .
H11 H 0.5597 0.6130 0.6930 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6132(3) 0.3096(2) 0.8226(2) 0.0620(9) Uani 1 1 d . . . . .
C13 C 0.6139(4) 0.2469(3) 0.8993(3) 0.0830(13) Uani 1 1 d . . . . .
H13 H 0.5727 0.2675 0.9443 0.100 Uiso 1 1 calc R U . . .
C14 C 0.6733(4) 0.1552(3) 0.9109(3) 0.0855(13) Uani 1 1 d . . . . .
H14 H 0.6726 0.1141 0.9639 0.103 Uiso 1 1 calc R U . . .
C15 C 0.7331(4) 0.1223(3) 0.8477(3) 0.0694(10) Uani 1 1 d . . . . .
C16 C 0.7273(4) 0.1827(3) 0.7698(3) 0.0738(11) Uani 1 1 d . . . . .
H16 H 0.7644 0.1605 0.7239 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6687(4) 0.2745(3) 0.7578(3) 0.0717(10) Uani 1 1 d . . . . .
H17 H 0.6665 0.3144 0.7038 0.086 Uiso 1 1 calc R U . . .
C18 C 0.8038(4) 0.0252(3) 0.8622(3) 0.0752(11) Uani 1 1 d . . . . .
C19 C 0.8148(5) -0.0247(3) 0.7995(4) 0.0989(16) Uani 1 1 d . . . . .
H19 H 0.7741 0.0019 0.7473 0.119 Uiso 1 1 calc R U . . .
C20 C 0.8851(6) -0.1143(3) 0.8110(5) 0.118(2) Uani 1 1 d . . . . .
H20 H 0.8938 -0.1474 0.7665 0.141 Uiso 1 1 calc R U . . .
C21 C 0.9404(5) -0.1530(4) 0.8865(5) 0.115(2) Uani 1 1 d . . . . .
H21 H 0.9870 -0.2141 0.8953 0.138 Uiso 1 1 calc R U . . .
C22 C 0.9299(5) -0.1054(3) 0.9495(4) 0.1038(17) Uani 1 1 d . . . . .
H22 H 0.9687 -0.1334 1.0023 0.125 Uiso 1 1 calc R U . . .
C23 C 0.8628(4) -0.0162(3) 0.9373(4) 0.0919(14) Uani 1 1 d . . . . .
H23 H 0.8574 0.0170 0.9816 0.110 Uiso 1 1 calc R U . . .
C24 C 0.4954(3) 0.7708(2) 0.8570(2) 0.0567(8) Uani 1 1 d . . . . .
C25 C 0.6003(4) 0.7159(3) 0.8926(3) 0.0681(10) Uani 1 1 d . . . . .
H25 H 0.6244 0.6544 0.8829 0.082 Uiso 1 1 calc R U . . .
C26 C 0.6686(4) 0.7487(3) 0.9409(3) 0.0786(11) Uani 1 1 d . . . . .
H26 H 0.7380 0.7093 0.9647 0.094 Uiso 1 1 calc R U . . .
C27 C 0.6379(4) 0.8378(3) 0.9552(3) 0.0823(12) Uani 1 1 d . . . . .
H27 H 0.6859 0.8600 0.9884 0.099 Uiso 1 1 calc R U . . .
C28 C 0.5358(4) 0.8955(3) 0.9206(3) 0.0735(10) Uani 1 1 d . . . . .
H28 H 0.5144 0.9575 0.9294 0.088 Uiso 1 1 calc R U . . .
C29 C 0.4648(3) 0.8617(2) 0.8727(2) 0.0585(8) Uani 1 1 d . . . . .
C30 C 0.3569(3) 0.9169(2) 0.8344(2) 0.0554(8) Uani 1 1 d . . . . .
C31 C 0.3061(3) 1.0065(2) 0.8438(2) 0.0608(8) Uani 1 1 d . . . . .
H31 H 0.3429 1.0364 0.8779 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2028(3) 1.0530(2) 0.8042(2) 0.0605(8) Uani 1 1 d . . . . .
C33 C 0.1512(3) 1.0062(3) 0.7560(3) 0.0670(9) Uani 1 1 d . . . . .
H33 H 0.0799 1.0352 0.7282 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2040(3) 0.9172(2) 0.7488(2) 0.0633(9) Uani 1 1 d . . . . .
H34 H 0.1674 0.8861 0.7156 0.076 Uiso 1 1 calc R U . . .
C35 C 0.1500(3) 1.1504(2) 0.8117(2) 0.0596(8) Uani 1 1 d . . . . .
C36 C 0.0334(3) 1.1826(3) 0.8052(3) 0.0657(9) Uani 1 1 d . . . . .
H36 H -0.0134 1.1412 0.7989 0.079 Uiso 1 1 calc R U . . .
C37 C -0.0148(3) 1.2746(3) 0.8078(3) 0.0655(9) Uani 1 1 d . . . . .
H37 H -0.0945 1.2950 0.8031 0.079 Uiso 1 1 calc R U . . .
C38 C 0.0501(3) 1.3374(3) 0.8169(2) 0.0639(9) Uani 1 1 d . . . . .
C39 C 0.1675(4) 1.3042(3) 0.8256(3) 0.0762(11) Uani 1 1 d . . . . .
H39 H 0.2141 1.3453 0.8337 0.091 Uiso 1 1 calc R U . . .
C40 C 0.2160(4) 1.2130(3) 0.8226(3) 0.0724(10) Uani 1 1 d . . . . .
H40 H 0.2956 1.1923 0.8281 0.087 Uiso 1 1 calc R U . . .
C41 C -0.0022(3) 1.4366(3) 0.8172(3) 0.0658(9) Uani 1 1 d . . . . .
C42 C -0.0934(4) 1.4838(3) 0.7644(3) 0.0749(11) Uani 1 1 d . . . . .
H42 H -0.1226 1.4531 0.7267 0.090 Uiso 1 1 calc R U . . .
C43 C -0.1435(4) 1.5758(3) 0.7654(4) 0.0881(14) Uani 1 1 d . . . . .
H43 H -0.2062 1.6078 0.7282 0.106 Uiso 1 1 calc R U . . .
C44 C -0.1027(5) 1.6206(3) 0.8199(4) 0.0911(15) Uani 1 1 d . . . . .
H44 H -0.1381 1.6832 0.8214 0.109 Uiso 1 1 calc R U . . .
C45 C -0.0117(5) 1.5755(3) 0.8716(4) 0.0908(15) Uani 1 1 d . . . . .
H45 H 0.0173 1.6070 0.9088 0.109 Uiso 1 1 calc R U . . .
C46 C 0.0388(4) 1.4842(3) 0.8704(3) 0.0807(12) Uani 1 1 d . . . . .
H46 H 0.1029 1.4534 0.9066 0.097 Uiso 1 1 calc R U . . .
C47 C 0.5461(4) 0.8178(3) 0.6519(3) 0.0696(10) Uani 1 1 d . . . . .
H47 H 0.5845 0.8270 0.6992 0.083 Uiso 1 1 calc R U . . .
C48 C 0.5895(4) 0.8387(3) 0.5729(3) 0.0784(12) Uani 1 1 d . . . . .
H48 H 0.6571 0.8609 0.5673 0.094 Uiso 1 1 calc R U . . .
C49 C 0.5359(4) 0.8279(3) 0.5026(3) 0.0722(10) Uani 1 1 d . . . . .
C50 C 0.4384(3) 0.7946(3) 0.5155(2) 0.0671(9) Uani 1 1 d . . . . .
H50 H 0.3985 0.7857 0.4687 0.081 Uiso 1 1 calc R U . . .
C51 C 0.3982(3) 0.7742(2) 0.5955(2) 0.0560(8) Uani 1 1 d . . . . .
C52 C 0.2956(3) 0.7367(2) 0.6121(2) 0.0571(8) Uani 1 1 d . . . . .
C53 C 0.2305(4) 0.7207(3) 0.5495(2) 0.0715(11) Uani 1 1 d . . . . .
H53 H 0.2510 0.7347 0.4925 0.086 Uiso 1 1 calc R U . . .
C54 C 0.1353(4) 0.6846(3) 0.5686(3) 0.0823(13) Uani 1 1 d . . . . .
C55 C 0.1108(4) 0.6657(3) 0.6530(3) 0.0832(13) Uani 1 1 d . . . . .
H55 H 0.0465 0.6411 0.6695 0.100 Uiso 1 1 calc R U . . .
C56 C 0.1782(4) 0.6821(3) 0.7125(3) 0.0706(10) Uani 1 1 d . . . . .
H56 H 0.1594 0.6678 0.7698 0.085 Uiso 1 1 calc R U . . .
C57 C 0.5819(5) 0.8488(4) 0.4144(3) 0.0975(16) Uani 1 1 d D . . . .
C58 C 0.4812(10) 0.9086(12) 0.3517(6) 0.122(5) Uani 0.581(18) 1 d D U P A 1
H58A H 0.5070 0.9172 0.2939 0.183 Uiso 0.581(18) 1 calc R U P A 1
H58B H 0.4550 0.9697 0.3662 0.183 Uiso 0.581(18) 1 calc R U P A 1
H58C H 0.4192 0.8758 0.3560 0.183 Uiso 0.581(18) 1 calc R U P A 1
C59 C 0.6645(16) 0.9146(16) 0.4116(10) 0.157(8) Uani 0.581(18) 1 d . U P A 1
H59A H 0.7362 0.8792 0.4404 0.235 Uiso 0.581(18) 1 calc R U P A 1
H59B H 0.6322 0.9655 0.4398 0.235 Uiso 0.581(18) 1 calc R U P A 1
H59C H 0.6775 0.9407 0.3528 0.235 Uiso 0.581(18) 1 calc R U P A 1
C60 C 0.624(2) 0.7577(13) 0.3902(11) 0.186(10) Uani 0.581(18) 1 d . U P A 1
H60A H 0.6860 0.7202 0.4297 0.280 Uiso 0.581(18) 1 calc R U P A 1
H60B H 0.6521 0.7684 0.3331 0.280 Uiso 0.581(18) 1 calc R U P A 1
H60C H 0.5632 0.7244 0.3920 0.280 Uiso 0.581(18) 1 calc R U P A 1
C58' C 0.7054(14) 0.7907(18) 0.4200(12) 0.137(8) Uani 0.419(18) 1 d D U P A 2
H58D H 0.7344 0.7948 0.3632 0.205 Uiso 0.419(18) 1 calc R U P A 2
H58E H 0.7070 0.7253 0.4457 0.205 Uiso 0.419(18) 1 calc R U P A 2
H58F H 0.7524 0.8156 0.4545 0.205 Uiso 0.419(18) 1 calc R U P A 2
C59' C 0.5152(17) 0.820(2) 0.3487(8) 0.139(10) Uani 0.419(18) 1 d D U P A 2
H59D H 0.4385 0.8585 0.3415 0.208 Uiso 0.419(18) 1 calc R U P A 2
H59E H 0.5122 0.7539 0.3675 0.208 Uiso 0.419(18) 1 calc R U P A 2
H59F H 0.5523 0.8282 0.2948 0.208 Uiso 0.419(18) 1 calc R U P A 2
C60' C 0.583(3) 0.9510(11) 0.3933(14) 0.149(10) Uani 0.419(18) 1 d D U P A 2
H60D H 0.5056 0.9881 0.3848 0.223 Uiso 0.419(18) 1 calc R U P A 2
H60E H 0.6238 0.9645 0.3416 0.223 Uiso 0.419(18) 1 calc R U P A 2
H60F H 0.6209 0.9670 0.4397 0.223 Uiso 0.419(18) 1 calc R U P A 2
C61 C 0.0666(6) 0.6628(5) 0.5012(4) 0.119(2) Uani 1 1 d D . . . .
C62 C 0.130(3) 0.597(3) 0.452(2) 0.194(13) Uani 0.51(3) 1 d . U P B 1
H62A H 0.1497 0.5342 0.4870 0.291 Uiso 0.51(3) 1 calc R U P B 1
H62B H 0.1986 0.6174 0.4321 0.291 Uiso 0.51(3) 1 calc R U P B 1
H62C H 0.0828 0.5970 0.4028 0.291 Uiso 0.51(3) 1 calc R U P B 1
C63 C -0.0424(15) 0.637(2) 0.5304(15) 0.108(6) Uani 0.51(3) 1 d . U P B 1
H63A H -0.0766 0.6768 0.5690 0.162 Uiso 0.51(3) 1 calc R U P B 1
H63B H -0.0273 0.5715 0.5596 0.162 Uiso 0.51(3) 1 calc R U P B 1
H63C H -0.0940 0.6470 0.4816 0.162 Uiso 0.51(3) 1 calc R U P B 1
C64 C 0.020(3) 0.762(2) 0.4295(13) 0.149(10) Uani 0.51(3) 1 d . U P B 1
H64A H -0.0097 0.7468 0.3791 0.224 Uiso 0.51(3) 1 calc R U P B 1
H64B H 0.0826 0.7927 0.4142 0.224 Uiso 0.51(3) 1 calc R U P B 1
H64C H -0.0395 0.8030 0.4530 0.224 Uiso 0.51(3) 1 calc R U P B 1
C62' C 0.123(2) 0.5548(15) 0.505(3) 0.183(13) Uani 0.49(3) 1 d D U P B 2
H62D H 0.1994 0.5493 0.4842 0.275 Uiso 0.49(3) 1 calc R U P B 2
H62E H 0.0777 0.5294 0.4698 0.275 Uiso 0.49(3) 1 calc R U P B 2
H62F H 0.1265 0.5198 0.5634 0.275 Uiso 0.49(3) 1 calc R U P B 2
C63' C -0.0552(18) 0.680(3) 0.525(2) 0.181(14) Uani 0.49(3) 1 d D U P B 2
H63D H -0.0599 0.6487 0.5842 0.271 Uiso 0.49(3) 1 calc R U P B 2
H63E H -0.0992 0.6553 0.4888 0.271 Uiso 0.49(3) 1 calc R U P B 2
H63F H -0.0852 0.7474 0.5191 0.271 Uiso 0.49(3) 1 calc R U P B 2
C64' C 0.091(4) 0.712(3) 0.4159(10) 0.160(11) Uani 0.49(3) 1 d D U P B 2
H64D H 0.0591 0.7792 0.4086 0.240 Uiso 0.49(3) 1 calc R U P B 2
H64E H 0.0581 0.6877 0.3728 0.240 Uiso 0.49(3) 1 calc R U P B 2
H64F H 0.1731 0.7018 0.4102 0.240 Uiso 0.49(3) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C24 2.012(4) . ?
Ir1 C1 2.016(3) . ?
Ir1 N2 2.044(3) . ?
Ir1 N1 2.048(3) . ?
Ir1 N4 2.122(3) . ?
Ir1 N3 2.138(3) . ?
P1 F1 1.562(4) 2_666 ?
P1 F1 1.562(4) . ?
P1 F3 1.578(5) . ?
P1 F3 1.578(5) 2_666 ?
P1 F2 1.581(4) 2_666 ?
P1 F2 1.581(4) . ?
P2 F8 1.458(11) . ?
P2 F9 1.464(12) . ?
P2 F4 1.486(10) . ?
P2 F6 1.519(11) . ?
P2 F5 1.537(15) . ?
P2 F7 1.570(13) . ?
P2 F5 2.036(18) 2_776 ?
F5 F7 1.56(2) 2_776 ?
F5 F8 1.67(2) 2_776 ?
F5 P2 2.036(18) 2_776 ?
F7 F5 1.56(2) 2_776 ?
F8 F5 1.67(2) 2_776 ?
N1 C11 1.337(4) . ?
N1 C7 1.364(4) . ?
N2 C34 1.337(5) . ?
N2 C30 1.366(5) . ?
N3 C47 1.334(5) . ?
N3 C51 1.349(5) . ?
N4 C56 1.347(5) . ?
N4 C52 1.349(4) . ?
C1 C2 1.396(5) . ?
C1 C6 1.409(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(5) . ?
C7 C8 1.400(5) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(5) . ?
C9 C12 1.482(5) . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.382(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 C18 1.493(5) . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.372(7) . ?
C18 C23 1.374(7) . ?
C19 C20 1.404(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.354(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.354(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.408(5) . ?
C24 C25 1.412(5) . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.456(5) . ?
C30 C31 1.390(5) . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 C35 1.492(5) . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 C40 1.399(6) . ?
C36 C37 1.385(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.405(6) . ?
C38 C41 1.487(5) . ?
C39 C40 1.377(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.372(6) . ?
C41 C46 1.384(6) . ?
C42 C43 1.384(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.355(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.386(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(6) . ?
C49 C57 1.532(6) . ?
C50 C51 1.384(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.479(5) . ?
C52 C53 1.381(5) . ?
C53 C54 1.389(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(6) . ?
C54 C61 1.510(7) . ?
C55 C56 1.363(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C60 1.484(18) . ?
C57 C60' 1.503(15) . ?
C57 C59' 1.530(14) . ?
C57 C59 1.548(15) . ?
C57 C58' 1.558(14) . ?
C57 C58 1.580(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61 C62 1.48(2) . ?
C61 C64' 1.492(16) . ?
C61 C63 1.506(15) . ?
C61 C63' 1.512(18) . ?
C61 C62' 1.604(16) . ?
C61 C64 1.67(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C63' H63D 0.9800 . ?
C63' H63E 0.9800 . ?
C63' H63F 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?

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
C24 Ir1 C1 88.89(14) . . ?
C24 Ir1 N2 80.17(13) . . ?
C1 Ir1 N2 94.83(12) . . ?
C24 Ir1 N1 96.73(13) . . ?
C1 Ir1 N1 80.37(12) . . ?
N2 Ir1 N1 174.38(11) . . ?
C24 Ir1 N4 173.73(11) . . ?
C1 Ir1 N4 96.78(13) . . ?
N2 Ir1 N4 96.62(11) . . ?
N1 Ir1 N4 86.90(11) . . ?
C24 Ir1 N3 98.15(12) . . ?
C1 Ir1 N3 171.37(12) . . ?
N2 Ir1 N3 91.31(11) . . ?
N1 Ir1 N3 93.78(10) . . ?
N4 Ir1 N3 76.45(11) . . ?
F1 P1 F1 180.0 2_666 . ?
F1 P1 F3 91.4(3) 2_666 . ?
F1 P1 F3 88.6(3) . . ?
F1 P1 F3 88.6(3) 2_666 2_666 ?
F1 P1 F3 91.4(3) . 2_666 ?
F3 P1 F3 180.0 . 2_666 ?
F1 P1 F2 89.6(2) 2_666 2_666 ?
F1 P1 F2 90.4(2) . 2_666 ?
F3 P1 F2 90.6(2) . 2_666 ?
F3 P1 F2 89.4(2) 2_666 2_666 ?
F1 P1 F2 90.4(2) 2_666 . ?
F1 P1 F2 89.6(2) . . ?
F3 P1 F2 89.4(2) . . ?
F3 P1 F2 90.6(2) 2_666 . ?
F2 P1 F2 180.0 2_666 . ?
F8 P2 F9 167.0(13) . . ?
F8 P2 F4 92.5(10) . . ?
F9 P2 F4 82.1(9) . . ?
F8 P2 F6 92.3(11) . . ?
F9 P2 F6 76.0(8) . . ?
F4 P2 F6 91.4(8) . . ?
F8 P2 F5 95.9(11) . . ?
F9 P2 F5 90.7(10) . . ?
F4 P2 F5 170.2(9) . . ?
F6 P2 F5 93.3(8) . . ?
F8 P2 F7 95.7(12) . . ?
F9 P2 F7 96.5(12) . . ?
F4 P2 F7 93.2(10) . . ?
F6 P2 F7 170.6(10) . . ?
F5 P2 F7 81.0(11) . . ?
F8 P2 F5 54.1(9) . 2_776 ?
F9 P2 F5 138.9(11) . 2_776 ?
F4 P2 F5 116.8(8) . 2_776 ?
F6 P2 F5 134.5(9) . 2_776 ?
F5 P2 F5 65.0(9) . 2_776 ?
F7 P2 F5 49.4(8) . 2_776 ?
P2 F5 F7 113.1(14) . 2_776 ?
P2 F5 F8 127.1(12) . 2_776 ?
F7 F5 F8 88.0(11) 2_776 2_776 ?
P2 F5 P2 115.0(9) . 2_776 ?
F7 F5 P2 49.6(7) 2_776 2_776 ?
F8 F5 P2 45.0(6) 2_776 2_776 ?
F5 F7 P2 81.0(10) 2_776 . ?
P2 F8 F5 80.9(10) . 2_776 ?
C11 N1 C7 118.4(3) . . ?
C11 N1 Ir1 125.8(2) . . ?
C7 N1 Ir1 115.8(2) . . ?
C34 N2 C30 118.7(3) . . ?
C34 N2 Ir1 125.4(2) . . ?
C30 N2 Ir1 115.9(2) . . ?
C47 N3 C51 117.8(3) . . ?
C47 N3 Ir1 126.2(3) . . ?
C51 N3 Ir1 115.8(2) . . ?
C56 N4 C52 117.3(3) . . ?
C56 N4 Ir1 125.8(3) . . ?
C52 N4 Ir1 116.8(2) . . ?
C2 C1 C6 116.7(3) . . ?
C2 C1 Ir1 128.7(3) . . ?
C6 C1 Ir1 114.5(2) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 C7 123.6(3) . . ?
C1 C6 C7 115.1(3) . . ?
N1 C7 C8 120.1(3) . . ?
N1 C7 C6 114.1(3) . . ?
C8 C7 C6 125.8(3) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 116.7(3) . . ?
C8 C9 C12 122.5(3) . . ?
C10 C9 C12 120.7(3) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N1 C11 C10 123.4(3) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C17 C12 C13 117.0(3) . . ?
C17 C12 C9 121.3(3) . . ?
C13 C12 C9 121.6(3) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 C18 121.3(4) . . ?
C16 C15 C18 121.0(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C12 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
C19 C18 C23 117.6(4) . . ?
C19 C18 C15 120.8(4) . . ?
C23 C18 C15 121.6(4) . . ?
C18 C19 C20 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 121.1(5) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C29 C24 C25 116.4(4) . . ?
C29 C24 Ir1 114.7(3) . . ?
C25 C24 Ir1 128.8(3) . . ?
C26 C25 C24 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 121.4(4) . . ?
C28 C29 C30 123.5(3) . . ?
C24 C29 C30 115.1(3) . . ?
N2 C30 C31 120.0(3) . . ?
N2 C30 C29 114.0(3) . . ?
C31 C30 C29 126.0(3) . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 117.5(3) . . ?
C33 C32 C35 121.2(3) . . ?
C31 C32 C35 121.3(3) . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N2 C34 C33 123.2(4) . . ?
N2 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C36 C35 C40 117.9(3) . . ?
C36 C35 C32 120.9(3) . . ?
C40 C35 C32 121.1(3) . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 121.7(4) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 117.7(3) . . ?
C37 C38 C41 121.3(4) . . ?
C39 C38 C41 121.0(4) . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C35 121.1(4) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C42 C41 C46 117.9(4) . . ?
C42 C41 C38 120.7(4) . . ?
C46 C41 C38 121.4(4) . . ?
C41 C42 C43 120.8(5) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
N3 C47 C48 122.3(4) . . ?
N3 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 116.5(4) . . ?
C48 C49 C57 122.5(4) . . ?
C50 C49 C57 121.1(4) . . ?
C49 C50 C51 120.9(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
N3 C51 C50 121.7(3) . . ?
N3 C51 C52 115.8(3) . . ?
C50 C51 C52 122.5(3) . . ?
N4 C52 C53 121.7(3) . . ?
N4 C52 C51 115.0(3) . . ?
C53 C52 C51 123.3(3) . . ?
C52 C53 C54 120.9(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 116.3(4) . . ?
C55 C54 C61 122.2(4) . . ?
C53 C54 C61 121.4(4) . . ?
C56 C55 C54 120.5(4) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
N4 C56 C55 123.2(4) . . ?
N4 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C60' C57 C59' 112.8(14) . . ?
C60 C57 C49 107.1(7) . . ?
C60' C57 C49 107.5(9) . . ?
C59' C57 C49 112.3(6) . . ?
C60 C57 C59 117.6(11) . . ?
C49 C57 C59 110.4(7) . . ?
C60' C57 C58' 108.9(13) . . ?
C59' C57 C58' 108.3(13) . . ?
C49 C57 C58' 106.8(8) . . ?
C60 C57 C58 109.4(11) . . ?
C49 C57 C58 108.1(6) . . ?
C59 C57 C58 103.9(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C58' H58D 109.5 . . ?
C57 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C57 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C57 C59' H59D 109.5 . . ?
C57 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C57 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C57 C60' H60D 109.5 . . ?
C57 C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C57 C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C62 C61 C63 111.9(15) . . ?
C62 C61 C54 115.3(13) . . ?
C64' C61 C54 110.7(10) . . ?
C63 C61 C54 114.4(9) . . ?
C64' C61 C63' 117.0(19) . . ?
C54 C61 C63' 107.9(14) . . ?
C64' C61 C62' 104.6(14) . . ?
C54 C61 C62' 101.7(9) . . ?
C63' C61 C62' 113.9(16) . . ?
C62 C61 C64 103.8(14) . . ?
C63 C61 C64 101.6(14) . . ?
C54 C61 C64 108.1(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62' H62D 109.5 . . ?
C61 C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
C61 C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C61 C63' H63D 109.5 . . ?
C61 C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
C61 C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C61 C64' H64D 109.5 . . ?
C61 C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
C61 C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F8 P2 F5 F7 -9.0(13) . . . 2_776 ?
F9 P2 F5 F7 159.7(13) . . . 2_776 ?
F6 P2 F5 F7 83.7(13) . . . 2_776 ?
F7 P2 F5 F7 -103.8(12) . . . 2_776 ?
F5 P2 F5 F7 -54.6(10) 2_776 . . 2_776 ?
F8 P2 F5 F8 97.0(14) . . . 2_776 ?
F9 P2 F5 F8 -94.4(16) . . . 2_776 ?
F6 P2 F5 F8 -170.4(15) . . . 2_776 ?
F7 P2 F5 F8 2.1(13) . . . 2_776 ?
F5 P2 F5 F8 51.3(10) 2_776 . . 2_776 ?
F8 P2 F5 P2 45.7(11) . . . 2_776 ?
F9 P2 F5 P2 -145.6(12) . . . 2_776 ?
F6 P2 F5 P2 138.3(10) . . . 2_776 ?
F7 P2 F5 P2 -49.2(9) . . . 2_776 ?
F5 P2 F5 P2 0.000(1) 2_776 . . 2_776 ?
F8 P2 F7 F5 -30.3(11) . . . 2_776 ?
F9 P2 F7 F5 154.4(12) . . . 2_776 ?
F4 P2 F7 F5 -123.2(11) . . . 2_776 ?
F5 P2 F7 F5 64.7(13) . . . 2_776 ?
F9 P2 F8 F5 -173(5) . . . 2_776 ?
F4 P2 F8 F5 121.7(10) . . . 2_776 ?
F6 P2 F8 F5 -146.8(10) . . . 2_776 ?
F5 P2 F8 F5 -53.3(12) . . . 2_776 ?
F7 P2 F8 F5 28.2(11) . . . 2_776 ?
C6 C1 C2 C3 0.7(6) . . . . ?
Ir1 C1 C2 C3 177.9(3) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
Ir1 C1 C6 C5 -178.4(3) . . . . ?
C2 C1 C6 C7 178.7(4) . . . . ?
Ir1 C1 C6 C7 1.2(4) . . . . ?
C11 N1 C7 C8 -0.1(6) . . . . ?
Ir1 N1 C7 C8 178.0(3) . . . . ?
C11 N1 C7 C6 -179.0(3) . . . . ?
Ir1 N1 C7 C6 -0.9(4) . . . . ?
C5 C6 C7 N1 179.4(4) . . . . ?
C1 C6 C7 N1 -0.2(5) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C1 C6 C7 C8 -178.9(4) . . . . ?
N1 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C9 179.1(4) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C7 C8 C9 C12 178.3(4) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C12 C9 C10 C11 -178.4(4) . . . . ?
C7 N1 C11 C10 0.0(6) . . . . ?
Ir1 N1 C11 C10 -177.8(3) . . . . ?
C9 C10 C11 N1 -0.1(7) . . . . ?
C8 C9 C12 C17 164.4(4) . . . . ?
C10 C9 C12 C17 -17.0(6) . . . . ?
C8 C9 C12 C13 -18.2(6) . . . . ?
C10 C9 C12 C13 160.4(4) . . . . ?
C17 C12 C13 C14 3.8(7) . . . . ?
C9 C12 C13 C14 -173.7(5) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C16 -3.4(8) . . . . ?
C13 C14 C15 C18 175.6(5) . . . . ?
C14 C15 C16 C17 3.7(7) . . . . ?
C18 C15 C16 C17 -175.2(4) . . . . ?
C15 C16 C17 C12 -0.3(7) . . . . ?
C13 C12 C17 C16 -3.4(7) . . . . ?
C9 C12 C17 C16 174.1(4) . . . . ?
C14 C15 C18 C19 145.6(5) . . . . ?
C16 C15 C18 C19 -35.5(7) . . . . ?
C14 C15 C18 C23 -36.5(7) . . . . ?
C16 C15 C18 C23 142.4(5) . . . . ?
C23 C18 C19 C20 -1.0(9) . . . . ?
C15 C18 C19 C20 177.0(5) . . . . ?
C18 C19 C20 C21 1.9(10) . . . . ?
C19 C20 C21 C22 -1.2(10) . . . . ?
C20 C21 C22 C23 -0.4(10) . . . . ?
C19 C18 C23 C22 -0.7(8) . . . . ?
C15 C18 C23 C22 -178.6(5) . . . . ?
C21 C22 C23 C18 1.4(9) . . . . ?
C29 C24 C25 C26 0.7(6) . . . . ?
Ir1 C24 C25 C26 178.3(3) . . . . ?
C24 C25 C26 C27 -1.2(7) . . . . ?
C25 C26 C27 C28 0.4(7) . . . . ?
C26 C27 C28 C29 0.9(7) . . . . ?
C27 C28 C29 C24 -1.4(6) . . . . ?
C27 C28 C29 C30 179.9(4) . . . . ?
C25 C24 C29 C28 0.6(5) . . . . ?
Ir1 C24 C29 C28 -177.4(3) . . . . ?
C25 C24 C29 C30 179.3(3) . . . . ?
Ir1 C24 C29 C30 1.4(4) . . . . ?
C34 N2 C30 C31 0.1(5) . . . . ?
Ir1 N2 C30 C31 -177.0(3) . . . . ?
C34 N2 C30 C29 179.5(3) . . . . ?
Ir1 N2 C30 C29 2.3(4) . . . . ?
C28 C29 C30 N2 176.3(3) . . . . ?
C24 C29 C30 N2 -2.4(5) . . . . ?
C28 C29 C30 C31 -4.4(6) . . . . ?
C24 C29 C30 C31 176.9(3) . . . . ?
N2 C30 C31 C32 -0.8(5) . . . . ?
C29 C30 C31 C32 179.9(3) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C30 C31 C32 C35 -177.9(3) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C35 C32 C33 C34 178.3(4) . . . . ?
C30 N2 C34 C33 0.3(6) . . . . ?
Ir1 N2 C34 C33 177.2(3) . . . . ?
C32 C33 C34 N2 0.0(6) . . . . ?
C33 C32 C35 C36 28.9(5) . . . . ?
C31 C32 C35 C36 -152.2(4) . . . . ?
C33 C32 C35 C40 -148.8(4) . . . . ?
C31 C32 C35 C40 30.0(6) . . . . ?
C40 C35 C36 C37 1.3(6) . . . . ?
C32 C35 C36 C37 -176.5(4) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C37 C38 C39 -1.5(6) . . . . ?
C36 C37 C38 C41 178.2(4) . . . . ?
C37 C38 C39 C40 1.8(7) . . . . ?
C41 C38 C39 C40 -177.9(4) . . . . ?
C38 C39 C40 C35 -0.6(7) . . . . ?
C36 C35 C40 C39 -1.0(6) . . . . ?
C32 C35 C40 C39 176.9(4) . . . . ?
C37 C38 C41 C42 -38.3(6) . . . . ?
C39 C38 C41 C42 141.4(4) . . . . ?
C37 C38 C41 C46 141.5(4) . . . . ?
C39 C38 C41 C46 -38.8(6) . . . . ?
C46 C41 C42 C43 -0.8(6) . . . . ?
C38 C41 C42 C43 179.0(4) . . . . ?
C41 C42 C43 C44 -0.5(7) . . . . ?
C42 C43 C44 C45 1.4(7) . . . . ?
C43 C44 C45 C46 -0.9(8) . . . . ?
C44 C45 C46 C41 -0.4(7) . . . . ?
C42 C41 C46 C45 1.3(7) . . . . ?
C38 C41 C46 C45 -178.5(4) . . . . ?
C51 N3 C47 C48 -1.2(6) . . . . ?
Ir1 N3 C47 C48 174.3(3) . . . . ?
N3 C47 C48 C49 1.0(7) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C47 C48 C49 C57 -179.0(5) . . . . ?
C48 C49 C50 C51 0.3(6) . . . . ?
C57 C49 C50 C51 178.8(4) . . . . ?
C47 N3 C51 C50 1.0(5) . . . . ?
Ir1 N3 C51 C50 -175.0(3) . . . . ?
C47 N3 C51 C52 179.3(3) . . . . ?
Ir1 N3 C51 C52 3.3(4) . . . . ?
C49 C50 C51 N3 -0.6(6) . . . . ?
C49 C50 C51 C52 -178.7(4) . . . . ?
C56 N4 C52 C53 0.0(5) . . . . ?
Ir1 N4 C52 C53 176.5(3) . . . . ?
C56 N4 C52 C51 -179.2(3) . . . . ?
Ir1 N4 C52 C51 -2.6(4) . . . . ?
N3 C51 C52 N4 -0.4(4) . . . . ?
C50 C51 C52 N4 177.8(3) . . . . ?
N3 C51 C52 C53 -179.6(4) . . . . ?
C50 C51 C52 C53 -1.3(6) . . . . ?
N4 C52 C53 C54 0.3(6) . . . . ?
C51 C52 C53 C54 179.4(4) . . . . ?
C52 C53 C54 C55 -0.2(7) . . . . ?
C52 C53 C54 C61 -177.2(5) . . . . ?
C53 C54 C55 C56 -0.2(8) . . . . ?
C61 C54 C55 C56 176.7(6) . . . . ?
C52 N4 C56 C55 -0.5(6) . . . . ?
Ir1 N4 C56 C55 -176.6(4) . . . . ?
C54 C55 C56 N4 0.6(8) . . . . ?
C48 C49 C57 C60 108.5(13) . . . . ?
C50 C49 C57 C60 -69.9(13) . . . . ?
C48 C49 C57 C60' -62.5(15) . . . . ?
C50 C49 C57 C60' 119.1(14) . . . . ?
C48 C49 C57 C59' 172.8(13) . . . . ?
C50 C49 C57 C59' -5.6(14) . . . . ?
C48 C49 C57 C59 -20.7(12) . . . . ?
C50 C49 C57 C59 160.9(11) . . . . ?
C48 C49 C57 C58' 54.2(13) . . . . ?
C50 C49 C57 C58' -124.2(12) . . . . ?
C48 C49 C57 C58 -133.7(8) . . . . ?
C50 C49 C57 C58 47.8(9) . . . . ?
C55 C54 C61 C62 -120(2) . . . . ?
C53 C54 C61 C62 56(2) . . . . ?
C55 C54 C61 C64' 165(2) . . . . ?
C53 C54 C61 C64' -18(2) . . . . ?
C55 C54 C61 C63 11.5(16) . . . . ?
C53 C54 C61 C63 -171.7(14) . . . . ?
C55 C54 C61 C63' 35.8(19) . . . . ?
C53 C54 C61 C63' -147.4(18) . . . . ?
C55 C54 C61 C62' -84.3(18) . . . . ?
C53 C54 C61 C62' 92.5(18) . . . . ?
C55 C54 C61 C64 123.9(15) . . . . ?
C53 C54 C61 C64 -59.3(16) . . . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.076

