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

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

data_Complex_1
_audit_block_doi                 10.5517/cc716l1
_database_code_depnum_ccdc_archive 'CCDC 209702'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.ica.2004.03.052 2004
_audit_update_record             
;
2003-05-03 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;

_chemical_formula_sum            'C54 H44 F6 Ir N6 P3 '
_chemical_formula_moiety         '[Ir(H)2(PPh3)2(tptz)]PF6'
_chemical_formula_weight         1176.11
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21   '
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
_cell_length_a                   16.842(4)
_cell_length_b                   16.624(4)
_cell_length_c                   17.544(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4912(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16570
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    150.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344.0
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.749
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean 14.62
_diffrn_reflns_number            38778
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         27.49
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F² > -10.0 sigma(F²). The weighted
R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are
based on F. The threshold expression of F² > 2.0 sigma(F²) is used only
for calculating R-factor (gt).
;
_reflns_number_total             11154
_reflns_number_gt                10291
_reflns_threshold_expression     >2.0sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0587
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         10291
_refine_ls_number_parameters     631
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[s²(Fo²) + (0.0209P)²+2.2689P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          -0.0020
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2q)]^-1/4^
_refine_ls_abs_structure_details 'Flack(1983), 6196 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.53
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir(1) Ir 0.31176(1) 0.18922(1) 0.95570(1) 0.01631(4) Uani 1.00 d . . .
P(1) P 0.31208(7) 0.14440(5) 1.08028(5) 0.0173(2) Uani 1.00 d . . .
P(2) P 0.32358(6) 0.24413(6) 0.83507(6) 0.0176(2) Uani 1.00 d . . .
P(3) P 0.82230(8) 0.16102(8) 0.49219(7) 0.0337(3) Uani 1.00 d . . .
F(1) F 0.8713(2) 0.1692(3) 0.5689(2) 0.071(1) Uani 1.00 d . . .
F(2) F 0.8165(3) 0.0677(2) 0.5042(2) 0.100(1) Uani 1.00 d . . .
F(3) F 0.7410(2) 0.1717(2) 0.5378(2) 0.0559(8) Uani 1.00 d . . .
F(4) F 0.7759(2) 0.1568(3) 0.4153(2) 0.072(1) Uani 1.00 d . . .
F(5) F 0.8297(2) 0.2559(2) 0.4815(2) 0.075(1) Uani 1.00 d . . .
F(6) F 0.9038(2) 0.1496(2) 0.4472(2) 0.0546(8) Uani 1.00 d . . .
N(1) N 0.2226(2) 0.1025(2) 0.9205(2) 0.0188(7) Uani 1.00 d . . .
N(2) N 0.2014(2) 0.2528(2) 0.9739(2) 0.0207(8) Uani 1.00 d . . .
N(3) N 0.3573(2) 0.0340(2) 0.8335(2) 0.0268(8) Uani 1.00 d . . .
N(4) N 0.1689(2) -0.0242(2) 0.8886(2) 0.0241(8) Uani 1.00 d . . .
N(5) N 0.0827(2) 0.0818(2) 0.9245(2) 0.0226(8) Uani 1.00 d . . .
N(6) N -0.0442(2) -0.0234(2) 0.9065(2) 0.0333(9) Uani 1.00 d . . .
C(1) C 0.2289(3) 0.0260(2) 0.8956(2) 0.0201(9) Uani 1.00 d . . .
C(2) C 0.1465(2) 0.1277(3) 0.9322(2) 0.0211(9) Uani 1.00 d . . .
C(3) C 0.0964(3) 0.0054(3) 0.9057(2) 0.0231(9) Uani 1.00 d . . .
C(4) C 0.1351(2) 0.2106(2) 0.9582(2) 0.0186(8) Uani 1.00 d . . .
C(5) C 0.0604(2) 0.2438(3) 0.9677(2) 0.0284(10) Uani 1.00 d . . .
C(6) C 0.0525(2) 0.3220(3) 0.9913(2) 0.029(1) Uani 1.00 d . . .
C(7) C 0.1206(3) 0.3658(3) 1.0066(3) 0.029(1) Uani 1.00 d . . .
C(8) C 0.1933(3) 0.3294(2) 0.9980(2) 0.0245(9) Uani 1.00 d . . .
C(9) C 0.3085(3) -0.0095(2) 0.8771(2) 0.0217(8) Uani 1.00 d . . .
C(10) C 0.3267(3) -0.0860(3) 0.9048(2) 0.029(1) Uani 1.00 d . . .
C(11) C 0.4006(3) -0.1166(3) 0.8899(3) 0.042(1) Uani 1.00 d . . .
C(12) C 0.4525(3) -0.0725(3) 0.8451(3) 0.043(1) Uani 1.00 d . . .
C(13) C 0.4279(3) 0.0008(3) 0.8177(3) 0.036(1) Uani 1.00 d . . .
C(14) C 0.0301(3) -0.0535(3) 0.9064(2) 0.0245(9) Uani 1.00 d . . .
C(15) C 0.0463(3) -0.1347(3) 0.9105(3) 0.034(1) Uani 1.00 d . . .
C(16) C -0.0158(3) -0.1887(3) 0.9152(3) 0.042(1) Uani 1.00 d . . .
C(17) C -0.0912(3) -0.1593(3) 0.9141(3) 0.043(1) Uani 1.00 d . . .
C(18) C -0.1024(3) -0.0773(3) 0.9101(3) 0.042(1) Uani 1.00 d . . .
C(19) C 0.2229(3) 0.0847(3) 1.1003(2) 0.0211(9) Uani 1.00 d . . .
C(20) C 0.1524(3) 0.1221(3) 1.1205(2) 0.0259(10) Uani 1.00 d . . .
C(21) C 0.0815(3) 0.0786(3) 1.1257(3) 0.031(1) Uani 1.00 d . . .
C(22) C 0.0829(3) -0.0031(3) 1.1116(3) 0.034(1) Uani 1.00 d . . .
C(23) C 0.1525(3) -0.0411(3) 1.0917(3) 0.029(1) Uani 1.00 d . . .
C(24) C 0.2228(3) 0.0017(3) 1.0863(2) 0.0229(9) Uani 1.00 d . . .
C(25) C 0.3106(3) 0.2210(2) 1.1526(2) 0.0226(9) Uani 1.00 d . . .
C(26) C 0.2800(3) 0.2066(3) 1.2262(2) 0.028(1) Uani 1.00 d . . .
C(27) C 0.2826(3) 0.2646(3) 1.2821(3) 0.034(1) Uani 1.00 d . . .
C(28) C 0.3146(4) 0.3401(3) 1.2665(3) 0.038(1) Uani 1.00 d . . .
C(29) C 0.3460(3) 0.3556(3) 1.1950(3) 0.037(1) Uani 1.00 d . . .
C(30) C 0.3434(3) 0.2974(3) 1.1390(2) 0.0277(10) Uani 1.00 d . . .
C(31) C 0.3962(2) 0.0816(2) 1.1081(2) 0.0186(9) Uani 1.00 d . . .
C(32) C 0.4350(3) 0.0906(3) 1.1779(2) 0.0275(10) Uani 1.00 d . . .
C(33) C 0.5021(3) 0.0454(3) 1.1943(3) 0.038(1) Uani 1.00 d . . .
C(34) C 0.5297(3) -0.0101(3) 1.1422(3) 0.035(1) Uani 1.00 d . . .
C(35) C 0.4917(3) -0.0217(3) 1.0729(3) 0.030(1) Uani 1.00 d . . .
C(36) C 0.4248(2) 0.0246(2) 1.0565(2) 0.0214(9) Uani 1.00 d . . .
C(37) C 0.2343(2) 0.2204(2) 0.7803(2) 0.0184(9) Uani 1.00 d . . .
C(38) C 0.1672(2) 0.2686(3) 0.7901(2) 0.026(1) Uani 1.00 d . . .
C(39) C 0.0936(3) 0.2433(3) 0.7639(3) 0.032(1) Uani 1.00 d . . .
C(40) C 0.0864(3) 0.1708(3) 0.7255(3) 0.035(1) Uani 1.00 d . . .
C(41) C 0.1524(3) 0.1231(3) 0.7147(3) 0.028(1) Uani 1.00 d . . .
C(42) C 0.2267(3) 0.1476(3) 0.7419(2) 0.0217(9) Uani 1.00 d . . .
C(43) C 0.3281(3) 0.3542(2) 0.8307(2) 0.023(1) Uani 1.00 d . . .
C(44) C 0.3517(3) 0.3992(3) 0.8923(3) 0.028(1) Uani 1.00 d . . .
C(45) C 0.3544(3) 0.4836(3) 0.8874(3) 0.041(1) Uani 1.00 d . . .
C(46) C 0.3339(3) 0.5212(3) 0.8205(4) 0.050(2) Uani 1.00 d . . .
C(47) C 0.3134(4) 0.4760(3) 0.7570(3) 0.050(1) Uani 1.00 d . . .
C(48) C 0.3100(4) 0.3931(3) 0.7624(2) 0.037(1) Uani 1.00 d . . .
C(49) C 0.4095(2) 0.2184(2) 0.7766(2) 0.0218(9) Uani 1.00 d . . .
C(50) C 0.4824(2) 0.2062(3) 0.8123(2) 0.027(1) Uani 1.00 d . . .
C(51) C 0.5506(2) 0.1962(3) 0.7692(3) 0.032(1) Uani 1.00 d . . .
C(52) C 0.5463(3) 0.1976(3) 0.6905(3) 0.033(1) Uani 1.00 d . . .
C(53) C 0.4742(3) 0.2092(3) 0.6546(2) 0.029(1) Uani 1.00 d . . .
C(54) C 0.4059(3) 0.2203(3) 0.6970(2) 0.0253(10) Uani 1.00 d . . .
H(1) H 0.3734 0.2491 0.9800 0.0196 Uiso 1.00 calc . . .
H(2) H 0.3883 0.1451 0.9431 0.0196 Uiso 1.00 calc . . .
H(3) H 0.0144 0.2124 0.9578 0.0340 Uiso 1.00 calc . . .
H(4) H 0.0015 0.3457 0.9971 0.0349 Uiso 1.00 calc . . .
H(5) H 0.1171 0.4202 1.0228 0.0350 Uiso 1.00 calc . . .
H(6) H 0.2398 0.3595 1.0095 0.0294 Uiso 1.00 calc . . .
H(7) H 0.2889 -0.1160 0.9333 0.0347 Uiso 1.00 calc . . .
H(8) H 0.4161 -0.1673 0.9100 0.0507 Uiso 1.00 calc . . .
H(9) H 0.5039 -0.0926 0.8336 0.0515 Uiso 1.00 calc . . .
H(10) H 0.4632 0.0298 0.7856 0.0437 Uiso 1.00 calc . . .
H(11) H 0.0996 -0.1532 0.9102 0.0405 Uiso 1.00 calc . . .
H(12) H -0.0061 -0.2448 0.9190 0.0504 Uiso 1.00 calc . . .
H(13) H -0.1354 -0.1947 0.9161 0.0520 Uiso 1.00 calc . . .
H(14) H -0.1554 -0.0579 0.9098 0.0500 Uiso 1.00 calc . . .
H(15) H 0.1522 0.1782 1.1310 0.0310 Uiso 1.00 calc . . .
H(16) H 0.0333 0.1048 1.1388 0.0368 Uiso 1.00 calc . . .
H(17) H 0.0352 -0.0334 1.1156 0.0404 Uiso 1.00 calc . . .
H(18) H 0.1523 -0.0972 1.0816 0.0348 Uiso 1.00 calc . . .
H(19) H 0.2708 -0.0250 1.0733 0.0274 Uiso 1.00 calc . . .
H(20) H 0.2572 0.1558 1.2374 0.0330 Uiso 1.00 calc . . .
H(21) H 0.2625 0.2530 1.3315 0.0406 Uiso 1.00 calc . . .
H(22) H 0.3149 0.3807 1.3046 0.0451 Uiso 1.00 calc . . .
H(23) H 0.3693 0.4064 1.1845 0.0442 Uiso 1.00 calc . . .
H(24) H 0.3644 0.3092 1.0899 0.0332 Uiso 1.00 calc . . .
H(25) H 0.4153 0.1278 1.2144 0.0330 Uiso 1.00 calc . . .
H(26) H 0.5291 0.0527 1.2414 0.0455 Uiso 1.00 calc . . .
H(27) H 0.5755 -0.0410 1.1540 0.0417 Uiso 1.00 calc . . .
H(28) H 0.5108 -0.0603 1.0374 0.0361 Uiso 1.00 calc . . .
H(29) H 0.3981 0.0172 1.0093 0.0257 Uiso 1.00 calc . . .
H(30) H 0.1720 0.3191 0.8150 0.0310 Uiso 1.00 calc . . .
H(31) H 0.0480 0.2757 0.7723 0.0382 Uiso 1.00 calc . . .
H(32) H 0.0361 0.1541 0.7067 0.0418 Uiso 1.00 calc . . .
H(33) H 0.1475 0.0733 0.6886 0.0342 Uiso 1.00 calc . . .
H(34) H 0.2719 0.1145 0.7342 0.0260 Uiso 1.00 calc . . .
H(35) H 0.3663 0.3732 0.9384 0.0341 Uiso 1.00 calc . . .
H(36) H 0.3702 0.5146 0.9303 0.0489 Uiso 1.00 calc . . .
H(37) H 0.3339 0.5783 0.8177 0.0597 Uiso 1.00 calc . . .
H(38) H 0.3018 0.5019 0.7100 0.0602 Uiso 1.00 calc . . .
H(39) H 0.2951 0.3622 0.7190 0.0442 Uiso 1.00 calc . . .
H(40) H 0.4854 0.2048 0.8663 0.0329 Uiso 1.00 calc . . .
H(41) H 0.6003 0.1884 0.7937 0.0387 Uiso 1.00 calc . . .
H(42) H 0.5931 0.1905 0.6611 0.0396 Uiso 1.00 calc . . .
H(43) H 0.4716 0.2095 0.6005 0.0350 Uiso 1.00 calc . . .
H(44) H 0.3566 0.2292 0.6721 0.0304 Uiso 1.00 calc . . .

#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SAPI91
_computing_structure_refinement  SHELXL97
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir(1) P(1) 2.3092(9) . . yes
Ir(1) P(2) 2.313(1) . . yes
Ir(1) N(1) 2.171(3) . . yes
Ir(1) N(2) 2.161(3) . . yes
Ir(1) H(1) 1.500 . . no
Ir(1) H(2) 1.500 . . no
P(1) C(19) 1.835(4) . . yes
P(1) C(25) 1.797(4) . . yes
P(1) C(31) 1.826(4) . . yes
P(2) C(37) 1.828(4) . . yes
P(2) C(43) 1.833(4) . . yes
P(2) C(49) 1.824(4) . . yes
P(3) F(1) 1.585(3) . . yes
P(3) F(2) 1.569(4) . . yes
P(3) F(3) 1.597(3) . . yes
P(3) F(4) 1.561(3) . . yes
P(3) F(5) 1.593(3) . . yes
P(3) F(6) 1.594(3) . . yes
N(1) C(1) 1.350(5) . . yes
N(1) C(2) 1.363(5) . . yes
N(2) C(4) 1.347(5) . . yes
N(2) C(8) 1.350(5) . . yes
N(3) C(9) 1.335(5) . . yes
N(3) C(13) 1.340(6) . . yes
N(4) C(1) 1.316(5) . . yes
N(4) C(3) 1.351(5) . . yes
N(5) C(2) 1.326(5) . . yes
N(5) C(3) 1.332(5) . . yes
N(6) C(14) 1.349(6) . . yes
N(6) C(18) 1.329(6) . . yes
C(1) C(9) 1.500(6) . . yes
C(2) C(4) 1.465(6) . . yes
C(3) C(14) 1.485(6) . . yes
C(4) C(5) 1.385(5) . . yes
C(5) C(6) 1.371(6) . . yes
C(5) H(3) 0.950 . . no
C(6) C(7) 1.384(6) . . yes
C(6) H(4) 0.950 . . no
C(7) C(8) 1.374(6) . . yes
C(7) H(5) 0.950 . . no
C(8) H(6) 0.950 . . no
C(9) C(10) 1.396(6) . . yes
C(10) C(11) 1.370(7) . . yes
C(10) H(7) 0.950 . . no
C(11) C(12) 1.384(7) . . yes
C(11) H(8) 0.950 . . no
C(12) C(13) 1.375(7) . . yes
C(12) H(9) 0.950 . . no
C(13) H(10) 0.950 . . no
C(14) C(15) 1.378(7) . . yes
C(15) C(16) 1.381(7) . . yes
C(15) H(11) 0.950 . . no
C(16) C(17) 1.362(7) . . yes
C(16) H(12) 0.950 . . no
C(17) C(18) 1.378(7) . . yes
C(17) H(13) 0.950 . . no
C(18) H(14) 0.950 . . no
C(19) C(20) 1.387(6) . . yes
C(19) C(24) 1.400(6) . . yes
C(20) C(21) 1.399(6) . . yes
C(20) H(15) 0.950 . . no
C(21) C(22) 1.381(7) . . yes
C(21) H(16) 0.950 . . no
C(22) C(23) 1.377(7) . . yes
C(22) H(17) 0.950 . . no
C(23) C(24) 1.385(6) . . yes
C(23) H(18) 0.950 . . no
C(24) H(19) 0.950 . . no
C(25) C(26) 1.411(6) . . yes
C(25) C(30) 1.406(6) . . yes
C(26) C(27) 1.375(7) . . yes
C(26) H(20) 0.950 . . no
C(27) C(28) 1.393(7) . . yes
C(27) H(21) 0.950 . . no
C(28) C(29) 1.386(7) . . yes
C(28) H(22) 0.950 . . no
C(29) C(30) 1.380(6) . . yes
C(29) H(23) 0.950 . . no
C(30) H(24) 0.950 . . no
C(31) C(32) 1.397(6) . . yes
C(31) C(36) 1.396(6) . . yes
C(32) C(33) 1.386(7) . . yes
C(32) H(25) 0.950 . . no
C(33) C(34) 1.381(7) . . yes
C(33) H(26) 0.950 . . no
C(34) C(35) 1.388(7) . . yes
C(34) H(27) 0.950 . . no
C(35) C(36) 1.395(6) . . yes
C(35) H(28) 0.950 . . no
C(36) H(29) 0.950 . . no
C(37) C(38) 1.395(6) . . yes
C(37) C(42) 1.391(6) . . yes
C(38) C(39) 1.388(6) . . yes
C(38) H(30) 0.950 . . no
C(39) C(40) 1.385(7) . . yes
C(39) H(31) 0.950 . . no
C(40) C(41) 1.380(6) . . yes
C(40) H(32) 0.950 . . no
C(41) C(42) 1.398(6) . . yes
C(41) H(33) 0.950 . . no
C(42) H(34) 0.950 . . no
C(43) C(44) 1.374(6) . . yes
C(43) C(48) 1.396(6) . . yes
C(44) C(45) 1.407(7) . . yes
C(44) H(35) 0.950 . . no
C(45) C(46) 1.373(8) . . yes
C(45) H(36) 0.950 . . no
C(46) C(47) 1.388(8) . . yes
C(46) H(37) 0.950 . . no
C(47) C(48) 1.383(6) . . yes
C(47) H(38) 0.950 . . no
C(48) H(39) 0.950 . . no
C(49) C(50) 1.394(6) . . yes
C(49) C(54) 1.398(6) . . yes
C(50) C(51) 1.384(6) . . yes
C(50) H(40) 0.950 . . no
C(51) C(52) 1.382(7) . . yes
C(51) H(41) 0.950 . . no
C(52) C(53) 1.381(6) . . yes
C(52) H(42) 0.950 . . no
C(53) C(54) 1.383(6) . . yes
C(53) H(43) 0.950 . . no
C(54) H(44) 0.950 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(1) Ir(1) P(2) 173.22(4) . . . yes
P(1) Ir(1) N(1) 93.25(9) . . . yes
P(1) Ir(1) N(2) 91.17(8) . . . yes
P(1) Ir(1) H(1) 86.8 . . . no
P(1) Ir(1) H(2) 88.8 . . . no
P(2) Ir(1) N(1) 93.51(9) . . . yes
P(2) Ir(1) N(2) 90.91(8) . . . yes
P(2) Ir(1) H(1) 86.5 . . . no
P(2) Ir(1) H(2) 89.1 . . . no
N(1) Ir(1) N(2) 76.8(1) . . . yes
N(1) Ir(1) H(1) 180.0 . . . no
N(1) Ir(1) H(2) 103.2 . . . no
N(2) Ir(1) H(1) 103.2 . . . no
N(2) Ir(1) H(2) 180.0 . . . no
H(1) Ir(1) H(2) 76.8 . . . no
Ir(1) P(1) C(19) 110.7(1) . . . yes
Ir(1) P(1) C(25) 116.1(1) . . . yes
Ir(1) P(1) C(31) 116.0(1) . . . yes
C(19) P(1) C(25) 103.7(2) . . . yes
C(19) P(1) C(31) 106.0(2) . . . yes
C(25) P(1) C(31) 103.1(2) . . . yes
Ir(1) P(2) C(37) 109.0(1) . . . yes
Ir(1) P(2) C(43) 115.8(1) . . . yes
Ir(1) P(2) C(49) 119.3(1) . . . yes
C(37) P(2) C(43) 103.2(2) . . . yes
C(37) P(2) C(49) 107.9(2) . . . yes
C(43) P(2) C(49) 100.2(2) . . . yes
F(1) P(3) F(2) 90.2(2) . . . yes
F(1) P(3) F(3) 90.6(2) . . . yes
F(1) P(3) F(4) 177.2(2) . . . yes
F(1) P(3) F(5) 88.5(2) . . . yes
F(1) P(3) F(6) 89.0(2) . . . yes
F(2) P(3) F(3) 89.4(2) . . . yes
F(2) P(3) F(4) 92.3(2) . . . yes
F(2) P(3) F(5) 178.7(2) . . . yes
F(2) P(3) F(6) 90.1(2) . . . yes
F(3) P(3) F(4) 90.5(2) . . . yes
F(3) P(3) F(5) 90.9(2) . . . yes
F(3) P(3) F(6) 179.4(2) . . . yes
F(4) P(3) F(5) 88.9(2) . . . yes
F(4) P(3) F(6) 89.9(2) . . . yes
F(5) P(3) F(6) 89.6(2) . . . yes
Ir(1) N(1) C(1) 131.6(3) . . . yes
Ir(1) N(1) C(2) 113.8(3) . . . yes
C(1) N(1) C(2) 114.3(3) . . . yes
Ir(1) N(2) C(4) 115.4(2) . . . yes
Ir(1) N(2) C(8) 126.5(3) . . . yes
C(4) N(2) C(8) 118.1(3) . . . yes
C(9) N(3) C(13) 116.3(4) . . . yes
C(1) N(4) C(3) 116.2(4) . . . yes
C(2) N(5) C(3) 115.7(3) . . . yes
C(14) N(6) C(18) 115.7(4) . . . yes
N(1) C(1) N(4) 124.6(4) . . . yes
N(1) C(1) C(9) 120.7(4) . . . yes
N(4) C(1) C(9) 114.6(3) . . . yes
N(1) C(2) N(5) 124.8(4) . . . yes
N(1) C(2) C(4) 117.3(3) . . . yes
N(5) C(2) C(4) 117.9(3) . . . yes
N(4) C(3) N(5) 124.0(4) . . . yes
N(4) C(3) C(14) 116.2(4) . . . yes
N(5) C(3) C(14) 119.8(4) . . . yes
N(2) C(4) C(2) 116.4(3) . . . yes
N(2) C(4) C(5) 121.5(3) . . . yes
C(2) C(4) C(5) 122.1(3) . . . yes
C(4) C(5) C(6) 120.1(4) . . . yes
C(4) C(5) H(3) 119.9 . . . no
C(6) C(5) H(3) 119.9 . . . no
C(5) C(6) C(7) 118.5(4) . . . yes
C(5) C(6) H(4) 120.8 . . . no
C(7) C(6) H(4) 120.8 . . . no
C(6) C(7) C(8) 119.1(4) . . . yes
C(6) C(7) H(5) 120.5 . . . no
C(8) C(7) H(5) 120.4 . . . no
N(2) C(8) C(7) 122.6(4) . . . yes
N(2) C(8) H(6) 118.7 . . . no
C(7) C(8) H(6) 118.7 . . . no
N(3) C(9) C(1) 117.5(3) . . . yes
N(3) C(9) C(10) 123.9(4) . . . yes
C(1) C(9) C(10) 118.6(4) . . . yes
C(9) C(10) C(11) 118.1(4) . . . yes
C(9) C(10) H(7) 121.0 . . . no
C(11) C(10) H(7) 121.0 . . . no
C(10) C(11) C(12) 119.1(5) . . . yes
C(10) C(11) H(8) 120.5 . . . no
C(12) C(11) H(8) 120.5 . . . no
C(11) C(12) C(13) 118.6(5) . . . yes
C(11) C(12) H(9) 120.7 . . . no
C(13) C(12) H(9) 120.7 . . . no
N(3) C(13) C(12) 124.0(4) . . . yes
N(3) C(13) H(10) 118.0 . . . no
C(12) C(13) H(10) 118.0 . . . no
N(6) C(14) C(3) 116.9(4) . . . yes
N(6) C(14) C(15) 123.2(4) . . . yes
C(3) C(14) C(15) 119.8(4) . . . yes
C(14) C(15) C(16) 119.3(4) . . . yes
C(14) C(15) H(11) 120.3 . . . no
C(16) C(15) H(11) 120.3 . . . no
C(15) C(16) C(17) 118.2(5) . . . yes
C(15) C(16) H(12) 120.9 . . . no
C(17) C(16) H(12) 120.9 . . . no
C(16) C(17) C(18) 118.9(5) . . . yes
C(16) C(17) H(13) 120.6 . . . no
C(18) C(17) H(13) 120.6 . . . no
N(6) C(18) C(17) 124.7(4) . . . yes
N(6) C(18) H(14) 117.7 . . . no
C(17) C(18) H(14) 117.6 . . . no
P(1) C(19) C(20) 120.4(3) . . . yes
P(1) C(19) C(24) 120.0(3) . . . yes
C(20) C(19) C(24) 119.1(4) . . . yes
C(19) C(20) C(21) 120.9(4) . . . yes
C(19) C(20) H(15) 119.5 . . . no
C(21) C(20) H(15) 119.5 . . . no
C(20) C(21) C(22) 118.9(4) . . . yes
C(20) C(21) H(16) 120.5 . . . no
C(22) C(21) H(16) 120.5 . . . no
C(21) C(22) C(23) 120.7(4) . . . yes
C(21) C(22) H(17) 119.7 . . . no
C(23) C(22) H(17) 119.7 . . . no
C(22) C(23) C(24) 120.7(4) . . . yes
C(22) C(23) H(18) 119.7 . . . no
C(24) C(23) H(18) 119.7 . . . no
C(19) C(24) C(23) 119.6(4) . . . yes
C(19) C(24) H(19) 120.2 . . . no
C(23) C(24) H(19) 120.2 . . . no
P(1) C(25) C(26) 122.1(3) . . . yes
P(1) C(25) C(30) 121.0(3) . . . yes
C(26) C(25) C(30) 116.9(4) . . . yes
C(25) C(26) C(27) 121.6(4) . . . yes
C(25) C(26) H(20) 119.2 . . . no
C(27) C(26) H(20) 119.2 . . . no
C(26) C(27) C(28) 120.2(4) . . . yes
C(26) C(27) H(21) 119.9 . . . no
C(28) C(27) H(21) 119.9 . . . no
C(27) C(28) C(29) 119.5(4) . . . yes
C(27) C(28) H(22) 120.2 . . . no
C(29) C(28) H(22) 120.2 . . . no
C(28) C(29) C(30) 120.2(4) . . . yes
C(28) C(29) H(23) 119.9 . . . no
C(30) C(29) H(23) 119.9 . . . no
C(25) C(30) C(29) 121.6(4) . . . yes
C(25) C(30) H(24) 119.2 . . . no
C(29) C(30) H(24) 119.2 . . . no
P(1) C(31) C(32) 122.4(3) . . . yes
P(1) C(31) C(36) 118.9(3) . . . yes
C(32) C(31) C(36) 118.7(4) . . . yes
C(31) C(32) C(33) 120.4(4) . . . yes
C(31) C(32) H(25) 119.8 . . . no
C(33) C(32) H(25) 119.8 . . . no
C(32) C(33) C(34) 119.9(4) . . . yes
C(32) C(33) H(26) 120.0 . . . no
C(34) C(33) H(26) 120.0 . . . no
C(33) C(34) C(35) 121.3(4) . . . yes
C(33) C(34) H(27) 119.4 . . . no
C(35) C(34) H(27) 119.4 . . . no
C(34) C(35) C(36) 118.4(4) . . . yes
C(34) C(35) H(28) 120.8 . . . no
C(36) C(35) H(28) 120.8 . . . no
C(31) C(36) C(35) 121.3(4) . . . yes
C(31) C(36) H(29) 119.3 . . . no
C(35) C(36) H(29) 119.3 . . . no
P(2) C(37) C(38) 118.5(3) . . . yes
P(2) C(37) C(42) 121.2(3) . . . yes
C(38) C(37) C(42) 119.0(4) . . . yes
C(37) C(38) C(39) 120.6(4) . . . yes
C(37) C(38) H(30) 119.7 . . . no
C(39) C(38) H(30) 119.7 . . . no
C(38) C(39) C(40) 120.2(4) . . . yes
C(38) C(39) H(31) 119.9 . . . no
C(40) C(39) H(31) 119.9 . . . no
C(39) C(40) C(41) 119.8(4) . . . yes
C(39) C(40) H(32) 120.1 . . . no
C(41) C(40) H(32) 120.1 . . . no
C(40) C(41) C(42) 120.4(4) . . . yes
C(40) C(41) H(33) 119.8 . . . no
C(42) C(41) H(33) 119.8 . . . no
C(37) C(42) C(41) 120.0(4) . . . yes
C(37) C(42) H(34) 120.0 . . . no
C(41) C(42) H(34) 120.0 . . . no
P(2) C(43) C(44) 121.5(3) . . . yes
P(2) C(43) C(48) 119.3(3) . . . yes
C(44) C(43) C(48) 119.1(4) . . . yes
C(43) C(44) C(45) 120.3(4) . . . yes
C(43) C(44) H(35) 119.9 . . . no
C(45) C(44) H(35) 119.9 . . . no
C(44) C(45) C(46) 119.9(5) . . . yes
C(44) C(45) H(36) 120.1 . . . no
C(46) C(45) H(36) 120.1 . . . no
C(45) C(46) C(47) 120.1(5) . . . yes
C(45) C(46) H(37) 119.9 . . . no
C(47) C(46) H(37) 119.9 . . . no
C(46) C(47) C(48) 119.7(5) . . . yes
C(46) C(47) H(38) 120.2 . . . no
C(48) C(47) H(38) 120.1 . . . no
C(43) C(48) C(47) 120.7(4) . . . yes
C(43) C(48) H(39) 119.6 . . . no
C(47) C(48) H(39) 119.6 . . . no
P(2) C(49) C(50) 118.7(3) . . . yes
P(2) C(49) C(54) 121.5(3) . . . yes
C(50) C(49) C(54) 119.3(4) . . . yes
C(49) C(50) C(51) 120.2(4) . . . yes
C(49) C(50) H(40) 119.9 . . . no
C(51) C(50) H(40) 119.9 . . . no
C(50) C(51) C(52) 120.0(4) . . . yes
C(50) C(51) H(41) 120.0 . . . no
C(52) C(51) H(41) 120.0 . . . no
C(51) C(52) C(53) 120.3(4) . . . yes
C(51) C(52) H(42) 119.9 . . . no
C(53) C(52) H(42) 119.9 . . . no
C(52) C(53) C(54) 120.3(4) . . . yes
C(52) C(53) H(43) 119.9 . . . no
C(54) C(53) H(43) 119.9 . . . no
C(49) C(54) C(53) 119.9(4) . . . yes
C(49) C(54) H(44) 120.0 . . . no
C(53) C(54) H(44) 120.0 . . . no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) C(28) 3.044(5) . 3_557 ?
F(1) C(27) 3.205(6) . 3_557 ?
F(1) C(35) 3.368(6) . 2_654 ?
F(1) C(34) 3.381(6) . 2_654 ?
F(1) C(16) 3.403(6) . 4_656 ?
F(1) C(15) 3.561(6) . 4_656 ?
F(2) C(7) 3.525(6) . 4_646 ?
F(2) C(35) 3.531(6) . 2_654 ?
F(3) C(17) 3.333(6) . 2_554 ?
F(3) C(27) 3.405(5) . 3_557 ?
F(3) C(18) 3.597(6) . 2_554 ?
F(4) C(17) 3.110(6) . 2_554 ?
F(4) C(18) 3.209(6) . 2_554 ?
F(4) C(48) 3.275(5) . 3_556 ?
F(4) C(54) 3.585(6) . 3_556 ?
F(5) C(15) 3.355(6) . 4_656 ?
F(5) C(54) 3.409(6) . 3_556 ?
F(5) C(53) 3.460(6) . 3_556 ?
F(6) C(53) 3.181(5) . 3_556 ?
F(6) C(12) 3.273(6) . 2_654 ?
F(6) C(54) 3.330(5) . 3_556 ?
F(6) C(11) 3.488(6) . 2_654 ?
F(6) C(35) 3.532(6) . 2_654 ?
C(6) C(36) 3.440(6) . 3_457 ?
C(6) C(31) 3.540(6) . 3_457 ?
C(11) C(52) 3.513(7) . 4_646 ?
C(16) C(39) 3.587(7) . 4_546 ?
C(17) C(39) 3.518(7) . 4_546 ?
C(28) C(46) 3.532(7) . 2_565 ?
C(46) C(52) 3.564(7) . 4_656 ?
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc716m2
_database_code_depnum_ccdc_archive 'CCDC 209703'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.ica.2004.03.052 2004
_audit_update_record             
;
2003-05-03 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;

_chemical_formula_sum            'C90 H80 F12 Ir2 N6 O2 P6 '
_chemical_formula_moiety         'C90 H76 Ir2 N6 P4 2+, 2(H2 O), 2(F6 P -)2 '
_chemical_formula_weight         2075.92
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
_cell_length_a                   24.420(8)
_cell_length_b                   15.445(4)
_cell_length_c                   18.629(6)
_cell_angle_alpha                90
_cell_angle_beta                 137.769(4)
_cell_angle_gamma                90
_cell_volume                     4722(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7481
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    123.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2060.0
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  0.549
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean 14.62
_diffrn_reflns_number            18720
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F² > -10.0 sigma(F²). The weighted
R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are
based on F. The threshold expression of F² > 2.0 sigma(F²) is used only
for calculating R-factor (gt).
;
_reflns_number_total             5589
_reflns_number_gt                9321
_reflns_threshold_expression     F²>2.0s(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1177
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         10630
_refine_ls_number_parameters     459
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[s²(Fo²) + (0.06000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_shift/su_max          0.0015
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack(1983), 5041 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ir Ir -1.444 7.990
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir(1) Ir 0.50012(2) 0.06390(1) 0.32684(2) 0.02120(6) Uani 1.00 d . . .
P(1) P 0.3657(1) 0.0995(2) 0.1739(2) 0.0359(6) Uani 1.00 d . . .
P(2) P 0.6398(1) 0.0469(1) 0.4559(1) 0.0223(5) Uani 1.00 d . . .
P(3) P 0.0000 0.3860(3) 0.0000 0.050(1) Uani 1.00 d S . .
P(4) P 0.5000 0.5796(2) 0.5000 0.051(1) Uani 1.00 d S . .
F(1) F 0.0000 0.4920(9) 0.0000 0.181(7) Uani 1.00 d S . .
F(2) F 0.0320(8) 0.3816(8) 0.1130(8) 0.138(5) Uani 1.00 d . . .
F(3) F 0.0962(4) 0.3959(5) 0.0794(6) 0.074(2) Uani 1.00 d . . .
F(4) F 0.0000 0.289(1) 0.0000 0.30(1) Uani 1.00 d S . .
F(5) F 0.4307(5) 0.5074(5) 0.4344(10) 0.099(3) Uani 1.00 d . . .
F(6) F 0.5028(4) 0.5823(5) 0.5874(6) 0.073(3) Uani 1.00 d . . .
F(7) F 0.5674(5) 0.6537(4) 0.5616(7) 0.063(2) Uani 1.00 d . . .
O(1) O 0.458(2) 0.579(3) 0.115(2) 0.32(1) Uiso 1.00 d . . .
N(1) N 0.4803(4) -0.0732(4) 0.2920(5) 0.025(2) Uani 1.00 d . . .
N(2) N 0.4928(4) 0.0114(4) 0.4292(5) 0.021(2) Uani 1.00 d . . .
N(3) N 0.5000 -0.1217(6) 0.5000 0.023(2) Uani 1.00 d S . .
N(4) N 0.4055(6) 0.1699(6) 0.4032(9) 0.0437 Uiso 0.50 d G . .
C(1) C 0.3270(5) 0.2056(4) 0.1653(8) 0.0736 Uiso 1.00 d G . .
C(2) C 0.3798(4) 0.2763(6) 0.2132(7) 0.0736 Uiso 1.00 d G . .
C(3) C 0.3519(5) 0.3588(5) 0.2042(7) 0.0736 Uiso 1.00 d G . .
C(4) C 0.2712(5) 0.3706(4) 0.1473(8) 0.0736 Uiso 1.00 d G . .
C(5) C 0.2185(4) 0.2999(6) 0.0994(7) 0.0736 Uiso 1.00 d G . .
C(6) C 0.2463(5) 0.2174(5) 0.1084(7) 0.0736 Uiso 1.00 d G . .
C(7) C 0.3371(6) 0.1076(7) 0.0501(7) 0.044(3) Uani 1.00 d . . .
C(8) C 0.2523(8) 0.118(1) -0.0466(9) 0.089(5) Uani 1.00 d . . .
C(9) C 0.2271(8) 0.130(1) -0.1413(9) 0.086(5) Uani 1.00 d . . .
C(10) C 0.2832(8) 0.1305(9) -0.1423(8) 0.066(4) Uani 1.00 d . . .
C(11) C 0.3623(7) 0.1169(8) -0.0506(8) 0.053(3) Uani 1.00 d . . .
C(12) C 0.3887(6) 0.1057(6) 0.0446(7) 0.041(3) Uani 1.00 d . . .
C(13) C 0.2944(5) 0.0184(7) 0.1379(7) 0.042(2) Uani 1.00 d . . .
C(14) C 0.2777(6) -0.0533(9) 0.0808(9) 0.057(3) Uani 1.00 d . . .
C(15) C 0.2290(8) -0.117(1) 0.057(1) 0.083(5) Uani 1.00 d . . .
C(16) C 0.1952(6) -0.118(1) 0.0911(9) 0.068(4) Uani 1.00 d . . .
C(17) C 0.2090(7) -0.042(1) 0.1480(9) 0.070(4) Uani 1.00 d . . .
C(18) C 0.2605(6) 0.0188(8) 0.1749(8) 0.052(3) Uani 1.00 d . . .
C(19) C 0.7001(6) 0.1280(6) 0.5588(7) 0.034(2) Uani 1.00 d . . .
C(20) C 0.6810(10) 0.2146(7) 0.529(1) 0.061(4) Uani 1.00 d . . .
C(21) C 0.730(1) 0.2813(9) 0.601(1) 0.090(6) Uani 1.00 d . . .
C(22) C 0.797(1) 0.2622(9) 0.707(1) 0.095(5) Uani 1.00 d . . .
C(23) C 0.8159(9) 0.181(1) 0.7411(9) 0.079(4) Uani 1.00 d . . .
C(24) C 0.7684(7) 0.1102(7) 0.6663(8) 0.055(3) Uani 1.00 d . . .
C(25) C 0.6865(5) 0.0451(4) 0.4122(6) 0.024(2) Uani 1.00 d . . .
C(26) C 0.7720(5) 0.0507(7) 0.4901(7) 0.039(2) Uani 1.00 d . . .
C(27) C 0.8101(5) 0.0384(6) 0.4616(8) 0.044(3) Uani 1.00 d . . .
C(28) C 0.7646(6) 0.0222(6) 0.3559(8) 0.037(2) Uani 1.00 d . . .
C(29) C 0.6800(6) 0.0170(6) 0.2777(7) 0.034(2) Uani 1.00 d . . .
C(30) C 0.6405(5) 0.0289(5) 0.3050(6) 0.028(2) Uani 1.00 d . . .
C(31) C 0.6714(6) -0.0590(6) 0.5186(8) 0.031(2) Uani 1.00 d . . .
C(32) C 0.6817(6) -0.1281(5) 0.4823(8) 0.039(2) Uani 1.00 d . . .
C(33) C 0.6921(6) -0.2130(6) 0.5148(9) 0.045(3) Uani 1.00 d . . .
C(34) C 0.6924(6) -0.2299(6) 0.5890(9) 0.049(3) Uani 1.00 d . . .
C(35) C 0.6851(6) -0.1632(7) 0.6309(8) 0.047(3) Uani 1.00 d . . .
C(36) C 0.6747(5) -0.0772(6) 0.5963(7) 0.035(2) Uani 1.00 d . . .
C(37) C 0.4732(5) -0.1124(6) 0.2213(7) 0.033(2) Uani 1.00 d . . .
C(38) C 0.4660(6) -0.2020(6) 0.2089(8) 0.045(3) Uani 1.00 d . . .
C(39) C 0.4674(7) -0.2513(6) 0.2707(9) 0.045(3) Uani 1.00 d . . .
C(40) C 0.4750(6) -0.2125(5) 0.3446(8) 0.037(3) Uani 1.00 d . . .
C(41) C 0.4806(4) -0.1234(4) 0.3526(6) 0.023(2) Uani 1.00 d . . .
C(42) C 0.4915(4) -0.0765(4) 0.4314(6) 0.020(2) Uani 1.00 d . . .
C(43) C 0.5000 0.0525(7) 0.5000 0.019(2) Uiso 1.00 d S . .
C(44) C 0.4869(7) 0.1448(5) 0.487(1) 0.0437 Uiso 0.50 d G . .
C(45) C 0.5480(5) 0.2073(8) 0.5512(10) 0.0437 Uiso 0.50 d G . .
C(46) C 0.5277(6) 0.2950(7) 0.531(1) 0.0437 Uiso 0.50 d G . .
C(47) C 0.4462(7) 0.3201(5) 0.446(1) 0.0437 Uiso 0.50 d G . .
C(48) C 0.3852(5) 0.2576(7) 0.3826(8) 0.0437 Uiso 0.50 d G . .
H(1) H 0.4348 0.2682 0.252 0.0736 Uiso 1.00 calc G . .
H(2) H 0.3879 0.4069 0.237 0.0736 Uiso 1.00 calc G . .
H(3) H 0.2523 0.4268 0.141 0.0736 Uiso 1.00 calc G . .
H(4) H 0.1635 0.3080 0.061 0.0736 Uiso 1.00 calc G . .
H(5) H 0.2104 0.1693 0.076 0.0736 Uiso 1.00 calc G . .
H(6) H 0.2130 0.1155 -0.0457 0.1082 Uiso 1.00 calc . . .
H(7) H 0.1695 0.1379 -0.2075 0.1015 Uiso 1.00 calc . . .
H(8) H 0.2658 0.1407 -0.2077 0.0778 Uiso 1.00 calc . . .
H(9) H 0.4017 0.1154 -0.0510 0.0634 Uiso 1.00 calc . . .
H(10) H 0.4460 0.0963 0.1090 0.0502 Uiso 1.00 calc . . .
H(11) H 0.3017 -0.0574 0.0570 0.0673 Uiso 1.00 calc . . .
H(12) H 0.2176 -0.1655 0.0134 0.0967 Uiso 1.00 calc . . .
H(13) H 0.1643 -0.1661 0.0785 0.0819 Uiso 1.00 calc . . .
H(14) H 0.1813 -0.0357 0.1656 0.0834 Uiso 1.00 calc . . .
H(15) H 0.2751 0.0643 0.2211 0.0628 Uiso 1.00 calc . . .
H(16) H 0.6333 0.2288 0.4565 0.0732 Uiso 1.00 calc . . .
H(17) H 0.7175 0.3397 0.5773 0.1080 Uiso 1.00 calc . . .
H(18) H 0.8299 0.3076 0.7565 0.1144 Uiso 1.00 calc . . .
H(19) H 0.8620 0.1679 0.8155 0.0949 Uiso 1.00 calc . . .
H(20) H 0.7835 0.0518 0.6903 0.0660 Uiso 1.00 calc . . .
H(21) H 0.8035 0.0627 0.5622 0.0458 Uiso 1.00 calc . . .
H(22) H 0.8679 0.0408 0.5146 0.0520 Uiso 1.00 calc . . .
H(23) H 0.7915 0.0146 0.3373 0.0448 Uiso 1.00 calc . . .
H(24) H 0.6495 0.0054 0.2059 0.0406 Uiso 1.00 calc . . .
H(25) H 0.5828 0.0262 0.2518 0.0339 Uiso 1.00 calc . . .
H(26) H 0.6819 -0.1168 0.4320 0.0460 Uiso 1.00 calc . . .
H(27) H 0.6990 -0.2584 0.4876 0.0544 Uiso 1.00 calc . . .
H(28) H 0.6980 -0.2878 0.6110 0.0579 Uiso 1.00 calc . . .
H(29) H 0.6869 -0.1751 0.6825 0.0567 Uiso 1.00 calc . . .
H(30) H 0.6696 -0.0316 0.6252 0.0421 Uiso 1.00 calc . . .
H(31) H 0.4733 -0.0786 0.1790 0.0398 Uiso 1.00 calc . . .
H(32) H 0.4599 -0.2285 0.1575 0.0539 Uiso 1.00 calc . . .
H(33) H 0.4634 -0.3126 0.2635 0.0545 Uiso 1.00 calc . . .
H(34) H 0.4763 -0.2461 0.3886 0.0441 Uiso 1.00 calc . . .
H(35) H 0.6035 0.190 0.609 0.0437 Uiso 0.50 calc G . .
H(36) H 0.5692 0.3377 0.574 0.0437 Uiso 0.50 calc G . .
H(37) H 0.4324 0.3799 0.432 0.0437 Uiso 0.50 calc G . .
H(38) H 0.3297 0.275 0.325 0.0437 Uiso 0.50 calc G . .
H(39) H 0.5138 0.1591 0.3508 0.0254 Uiso 1.00 calc . . .
H(40) H 0.5052 0.0997 0.2570 0.0254 Uiso 1.00 calc . . .

#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    DirectMethod
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir(1) P(1) 2.312(2) . . yes
Ir(1) P(2) 2.311(2) . . yes
Ir(1) N(1) 2.162(6) . . yes
Ir(1) N(2) 2.20(1) . . yes
Ir(1) H(39) 1.500 . . no
Ir(1) H(40) 1.500 . . no
P(1) C(7) 1.85(2) . . yes
P(1) C(13) 1.82(1) . . yes
P(1) C(1) 1.838(10) . . yes
P(2) C(19) 1.798(9) . . yes
P(2) C(25) 1.83(2) . . yes
P(2) C(31) 1.82(1) . . yes
P(3) F(1) 1.64(2) . . yes
P(3) F(2) 1.62(2) . . yes
P(3) F(2) 1.62(2) . 2_555 yes
P(3) F(3) 1.608(8) . . yes
P(3) F(3) 1.608(8) . 2_555 yes
P(3) F(4) 1.50(2) . . yes
P(4) F(5) 1.593(9) . . yes
P(4) F(5) 1.593(9) . 2_656 yes
P(4) F(6) 1.58(1) . . yes
P(4) F(6) 1.58(1) . 2_656 yes
P(4) F(7) 1.594(8) . . yes
P(4) F(7) 1.594(8) . 2_656 yes
N(1) C(37) 1.34(2) . . yes
N(1) C(41) 1.37(2) . . yes
N(2) C(42) 1.360(9) . . yes
N(2) C(43) 1.35(1) . . yes
N(3) C(42) 1.33(1) . . yes
N(3) C(42) 1.33(1) . 2_656 yes
C(7) C(8) 1.43(1) . . yes
C(7) C(12) 1.34(3) . . yes
C(8) C(9) 1.38(3) . . yes
C(8) H(6) 0.972 . . no
C(9) C(10) 1.38(3) . . yes
C(9) H(7) 0.971 . . no
C(10) C(11) 1.34(1) . . yes
C(10) H(8) 0.962 . . no
C(11) C(12) 1.38(2) . . yes
C(11) H(9) 0.968 . . no
C(12) H(10) 0.965 . . no
C(13) C(14) 1.37(2) . . yes
C(13) C(18) 1.42(3) . . yes
C(14) C(15) 1.34(2) . . yes
C(14) H(11) 0.965 . . no
C(15) C(16) 1.37(3) . . yes
C(15) H(12) 0.973 . . no
C(16) C(17) 1.44(2) . . yes
C(16) H(13) 0.953 . . no
C(17) C(18) 1.34(2) . . yes
C(17) H(14) 0.952 . . no
C(18) H(15) 0.951 . . no
C(19) C(20) 1.39(1) . . yes
C(19) C(24) 1.39(1) . . yes
C(20) C(21) 1.38(2) . . yes
C(20) H(16) 0.945 . . no
C(21) C(22) 1.37(2) . . yes
C(21) H(17) 0.949 . . no
C(22) C(23) 1.33(2) . . yes
C(22) H(18) 0.948 . . no
C(23) C(24) 1.44(2) . . yes
C(23) H(19) 0.956 . . no
C(24) H(20) 0.951 . . no
C(25) C(26) 1.41(1) . . yes
C(25) C(30) 1.41(1) . . yes
C(26) C(27) 1.38(2) . . yes
C(26) H(21) 0.948 . . no
C(27) C(28) 1.39(2) . . yes
C(27) H(22) 0.951 . . no
C(28) C(29) 1.39(1) . . yes
C(28) H(23) 0.949 . . no
C(29) C(30) 1.40(2) . . yes
C(29) H(24) 0.948 . . no
C(30) H(25) 0.949 . . no
C(31) C(32) 1.38(2) . . yes
C(31) C(36) 1.42(2) . . yes
C(32) C(33) 1.39(1) . . yes
C(32) H(26) 0.955 . . no
C(33) C(34) 1.40(3) . . yes
C(33) H(27) 0.949 . . no
C(34) C(35) 1.38(2) . . yes
C(34) H(28) 0.951 . . no
C(35) C(36) 1.41(1) . . yes
C(35) H(29) 0.947 . . no
C(36) H(30) 0.950 . . no
C(37) C(38) 1.39(1) . . yes
C(37) H(31) 0.947 . . no
C(38) C(39) 1.36(2) . . yes
C(38) H(32) 0.947 . . no
C(39) C(40) 1.38(2) . . yes
C(39) H(33) 0.951 . . no
C(40) C(41) 1.38(1) . . yes
C(40) H(34) 0.951 . . no
C(41) C(42) 1.47(2) . . yes
C(43) C(44) 1.44(1) . . yes
C(1) C(2) 1.39(1) . . yes
C(1) C(6) 1.39(2) . . yes
C(2) C(3) 1.39(1) . . yes
C(2) H(1) 0.950 . . no
C(3) C(4) 1.39(2) . . yes
C(3) H(2) 0.950 . . no
C(4) C(5) 1.39(1) . . yes
C(4) H(3) 0.950 . . no
C(5) C(6) 1.39(1) . . yes
C(5) H(4) 0.950 . . no
C(6) H(5) 0.950 . . no
N(4) C(44) 1.40(1) . . yes
N(4) C(48) 1.39(1) . . yes
C(44) C(45) 1.39(1) . . yes
C(45) C(46) 1.39(2) . . yes
C(45) H(35) 0.950 . . no
C(46) C(47) 1.39(1) . . yes
C(46) H(36) 0.950 . . no
C(47) C(48) 1.39(1) . . yes
C(47) H(37) 0.950 . . no
C(48) H(38) 0.950 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(1) Ir(1) P(2) 164.7(1) . . . yes
P(1) Ir(1) N(1) 93.7(2) . . . yes
P(1) Ir(1) N(2) 101.7(2) . . . yes
P(1) Ir(1) H(39) 86.2 . . . no
P(1) Ir(1) H(40) 78.3 . . . no
P(2) Ir(1) N(1) 91.7(2) . . . yes
P(2) Ir(1) N(2) 93.5(2) . . . yes
P(2) Ir(1) H(39) 88.3 . . . no
P(2) Ir(1) H(40) 86.5 . . . no
N(1) Ir(1) N(2) 75.8(4) . . . yes
N(1) Ir(1) H(39) 179.9 . . . no
N(1) Ir(1) H(40) 104.2 . . . no
N(2) Ir(1) H(39) 104.3 . . . no
N(2) Ir(1) H(40) 180.0 . . . no
H(39) Ir(1) H(40) 75.8 . . . no
Ir(1) P(1) C(7) 115.6(4) . . . yes
Ir(1) P(1) C(13) 112.8(3) . . . yes
Ir(1) P(1) C(1) 119.2(2) . . . yes
C(7) P(1) C(13) 102.2(5) . . . yes
C(7) P(1) C(1) 97.8(6) . . . yes
C(13) P(1) C(1) 107.0(6) . . . yes
Ir(1) P(2) C(19) 116.2(4) . . . yes
Ir(1) P(2) C(25) 117.7(2) . . . yes
Ir(1) P(2) C(31) 111.7(4) . . . yes
C(19) P(2) C(25) 101.4(6) . . . yes
C(19) P(2) C(31) 108.6(4) . . . yes
C(25) P(2) C(31) 99.5(6) . . . yes
F(1) P(3) F(2) 92.4(5) . . . yes
F(1) P(3) F(2) 92.4(5) . . 2_555 yes
F(1) P(3) F(3) 84.5(3) . . . yes
F(1) P(3) F(3) 84.5(3) . . 2_555 yes
F(1) P(3) F(4) 180.0 . . . yes
F(2) P(3) F(2) 175.2(10) . . 2_555 yes
F(2) P(3) F(3) 80.7(7) . . . yes
F(2) P(3) F(3) 99.8(8) . . 2_555 yes
F(2) P(3) F(4) 87.6(5) . . . yes
F(2) P(3) F(3) 99.8(8) 2_555 . . yes
F(2) P(3) F(3) 80.7(7) 2_555 . 2_555 yes
F(2) P(3) F(4) 87.6(5) 2_555 . . yes
F(3) P(3) F(3) 169.1(7) . . 2_555 yes
F(3) P(3) F(4) 95.5(3) . . . yes
F(3) P(3) F(4) 95.5(3) 2_555 . . yes
F(5) P(4) F(5) 91.2(6) . . 2_656 yes
F(5) P(4) F(6) 91.1(8) . . . yes
F(5) P(4) F(6) 91.0(8) . . 2_656 yes
F(5) P(4) F(7) 177.8(6) . . . yes
F(5) P(4) F(7) 90.4(4) . . 2_656 yes
F(5) P(4) F(6) 91.0(8) 2_656 . . yes
F(5) P(4) F(6) 91.1(8) 2_656 . 2_656 yes
F(5) P(4) F(7) 90.4(4) 2_656 . . yes
F(5) P(4) F(7) 177.8(6) 2_656 . 2_656 yes
F(6) P(4) F(6) 176.9(5) . . 2_656 yes
F(6) P(4) F(7) 90.3(6) . . . yes
F(6) P(4) F(7) 87.5(6) . . 2_656 yes
F(6) P(4) F(7) 87.5(6) 2_656 . . yes
F(6) P(4) F(7) 90.3(6) 2_656 . 2_656 yes
F(7) P(4) F(7) 88.1(6) . . 2_656 yes
Ir(1) N(1) C(37) 125.1(8) . . . yes
Ir(1) N(1) C(41) 116.4(7) . . . yes
C(37) N(1) C(41) 118.3(8) . . . yes
Ir(1) N(2) C(42) 114.5(8) . . . yes
Ir(1) N(2) C(43) 129.6(5) . . . yes
C(42) N(2) C(43) 115.3(10) . . . yes
C(42) N(3) C(42) 116.6(10) . . 2_656 yes
P(1) C(7) C(8) 115(1) . . . yes
P(1) C(7) C(12) 125.8(6) . . . yes
C(8) C(7) C(12) 118(1) . . . yes
C(7) C(8) C(9) 118(1) . . . yes
C(7) C(8) H(6) 120.1 . . . no
C(9) C(8) H(6) 120.9 . . . no
C(8) C(9) C(10) 120(1) . . . yes
C(8) C(9) H(7) 119.6 . . . no
C(10) C(9) H(7) 120.0 . . . no
C(9) C(10) C(11) 119(1) . . . yes
C(9) C(10) H(8) 120.4 . . . no
C(11) C(10) H(8) 120.4 . . . no
C(10) C(11) C(12) 121(1) . . . yes
C(10) C(11) H(9) 119.7 . . . no
C(12) C(11) H(9) 119.0 . . . no
C(7) C(12) C(11) 121.7(10) . . . yes
C(7) C(12) H(10) 119.1 . . . no
C(11) C(12) H(10) 119.2 . . . no
P(1) C(13) C(14) 119(1) . . . yes
P(1) C(13) C(18) 124.1(9) . . . yes
C(14) C(13) C(18) 115(1) . . . yes
C(13) C(14) C(15) 122(1) . . . yes
C(13) C(14) H(11) 118.4 . . . no
C(15) C(14) H(11) 119.1 . . . no
C(14) C(15) C(16) 122(1) . . . yes
C(14) C(15) H(12) 118.7 . . . no
C(16) C(15) H(12) 118.6 . . . no
C(15) C(16) C(17) 116(1) . . . yes
C(15) C(16) H(13) 122.3 . . . no
C(17) C(16) H(13) 121.4 . . . no
C(16) C(17) C(18) 119(1) . . . yes
C(16) C(17) H(14) 120.4 . . . no
C(18) C(17) H(14) 120.1 . . . no
C(13) C(18) C(17) 122(1) . . . yes
C(13) C(18) H(15) 118.8 . . . no
C(17) C(18) H(15) 118.6 . . . no
P(2) C(19) C(20) 118.4(7) . . . yes
P(2) C(19) C(24) 124.1(7) . . . yes
C(20) C(19) C(24) 117.3(9) . . . yes
C(19) C(20) C(21) 122(1) . . . yes
C(19) C(20) H(16) 119.2 . . . no
C(21) C(20) H(16) 118.5 . . . no
C(20) C(21) C(22) 119(1) . . . yes
C(20) C(21) H(17) 120.7 . . . no
C(22) C(21) H(17) 120.0 . . . no
C(21) C(22) C(23) 121(1) . . . yes
C(21) C(22) H(18) 119.8 . . . no
C(23) C(22) H(18) 119.0 . . . no
C(22) C(23) C(24) 120(1) . . . yes
C(22) C(23) H(19) 120.7 . . . no
C(24) C(23) H(19) 119.2 . . . no
C(19) C(24) C(23) 119(1) . . . yes
C(19) C(24) H(20) 120.1 . . . no
C(23) C(24) H(20) 120.4 . . . no
P(2) C(25) C(26) 118.5(9) . . . yes
P(2) C(25) C(30) 121.9(8) . . . yes
C(26) C(25) C(30) 119(1) . . . yes
C(25) C(26) C(27) 120.0(10) . . . yes
C(25) C(26) H(21) 120.0 . . . no
C(27) C(26) H(21) 120.0 . . . no
C(26) C(27) C(28) 120.7(9) . . . yes
C(26) C(27) H(22) 119.8 . . . no
C(28) C(27) H(22) 119.5 . . . no
C(27) C(28) C(29) 120(1) . . . yes
C(27) C(28) H(23) 119.7 . . . no
C(29) C(28) H(23) 120.2 . . . no
C(28) C(29) C(30) 120(1) . . . yes
C(28) C(29) H(24) 119.6 . . . no
C(30) C(29) H(24) 120.3 . . . no
C(25) C(30) C(29) 119.9(8) . . . yes
C(25) C(30) H(25) 119.8 . . . no
C(29) C(30) H(25) 120.4 . . . no
P(2) C(31) C(32) 121(1) . . . yes
P(2) C(31) C(36) 120.8(10) . . . yes
C(32) C(31) C(36) 116(1) . . . yes
C(31) C(32) C(33) 123(1) . . . yes
C(31) C(32) H(26) 118.2 . . . no
C(33) C(32) H(26) 117.9 . . . no
C(32) C(33) C(34) 118(1) . . . yes
C(32) C(33) H(27) 120.9 . . . no
C(34) C(33) H(27) 121.0 . . . no
C(33) C(34) C(35) 120(1) . . . yes
C(33) C(34) H(28) 119.6 . . . no
C(35) C(34) H(28) 119.7 . . . no
C(34) C(35) C(36) 119(1) . . . yes
C(34) C(35) H(29) 120.0 . . . no
C(36) C(35) H(29) 120.1 . . . no
C(31) C(36) C(35) 120(1) . . . yes
C(31) C(36) H(30) 119.9 . . . no
C(35) C(36) H(30) 119.6 . . . no
N(1) C(37) C(38) 121(1) . . . yes
N(1) C(37) H(31) 119.4 . . . no
C(38) C(37) H(31) 119.2 . . . no
C(37) C(38) C(39) 119(1) . . . yes
C(37) C(38) H(32) 120.2 . . . no
C(39) C(38) H(32) 120.1 . . . no
C(38) C(39) C(40) 120.1(9) . . . yes
C(38) C(39) H(33) 120.1 . . . no
C(40) C(39) H(33) 119.8 . . . no
C(39) C(40) C(41) 118(1) . . . yes
C(39) C(40) H(34) 121.1 . . . no
C(41) C(40) H(34) 120.8 . . . no
N(1) C(41) C(40) 122(1) . . . yes
N(1) C(41) C(42) 115.6(7) . . . yes
C(40) C(41) C(42) 121(1) . . . yes
N(2) C(42) N(3) 124(1) . . . yes
N(2) C(42) C(41) 116.8(10) . . . yes
N(3) C(42) C(41) 118.9(7) . . . yes
N(2) C(43) N(2) 124(1) . . 2_656 yes
N(2) C(43) C(44) 116(1) . . . yes
N(2) C(43) C(44) 118(1) . . 2_656 yes
P(1) C(1) C(2) 118.1(9) . . . yes
P(1) C(1) C(6) 121.9(6) . . . yes
C(2) C(1) C(6) 120.0(8) . . . yes
C(1) C(2) C(3) 120.0(9) . . . yes
C(1) C(2) H(1) 120.0 . . . no
C(3) C(2) H(1) 120.0 . . . no
C(2) C(3) C(4) 120.0(7) . . . yes
C(2) C(3) H(2) 120.0 . . . no
C(4) C(3) H(2) 120.0 . . . no
C(3) C(4) C(5) 120.0(8) . . . yes
C(3) C(4) H(3) 120.0 . . . no
C(5) C(4) H(3) 120.0 . . . no
C(4) C(5) C(6) 120.0(9) . . . yes
C(4) C(5) H(4) 120.0 . . . no
C(6) C(5) H(4) 120.0 . . . no
C(1) C(6) C(5) 120.0(7) . . . yes
C(1) C(6) H(5) 120.0 . . . no
C(5) C(6) H(5) 120.0 . . . no
C(44) N(4) C(48) 120.0(8) . . . yes
C(43) C(44) N(4) 114.7(8) . . . yes
C(43) C(44) C(45) 125.3(9) . . . yes
C(43) C(44) C(45) 157.4(9) . . 2_656 yes
N(4) C(44) C(45) 120.0(8) . . . yes
C(44) C(45) C(46) 120.0(8) . . . yes
C(44) C(45) H(35) 120.0 . . . no
C(46) C(45) H(35) 120.0 . . . no
C(45) C(46) C(47) 120.0(8) . . . yes
C(45) C(46) H(36) 120.0 . . . no
C(47) C(46) H(36) 120.0 . . . no
C(46) C(47) C(48) 120.0(8) . . . yes
C(46) C(47) H(37) 120.0 . . . no
C(48) C(47) H(37) 120.0 . . . no
N(4) C(48) C(47) 120.0(8) . . . yes
N(4) C(48) H(38) 120.0 . . . no
C(47) C(48) H(38) 120.0 . . . no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ir(1) C(44) 3.46(2) . 2_656 ?
Ir(1) C(44) 3.47(2) . . ?
Ir(1) C(1) 3.588(8) . . ?
P(1) C(2) 2.782(9) . . ?
P(1) C(6) 2.83(1) . . ?
F(1) C(11) 3.35(2) . 3_455 ?
F(1) C(11) 3.35(2) . 4_555 ?
F(1) C(29) 3.544(8) . 3_455 ?
F(1) C(29) 3.544(8) . 4_555 ?
F(2) C(37) 3.23(3) . 3_455 ?
F(2) C(29) 3.23(1) . 3_455 ?
F(2) C(30) 3.31(1) . 3_455 ?
F(2) C(22) 3.37(2) . 2_656 ?
F(2) C(38) 3.42(3) . 3_455 ?
F(3) C(5) 3.10(2) . . ?
F(3) C(29) 3.18(1) . 3_455 ?
F(3) C(22) 3.40(2) . 2_656 ?
F(3) C(4) 3.47(2) . . ?
F(5) C(47) 2.90(1) . . ?
F(5) C(28) 3.14(2) . 3_455 ?
F(5) C(46) 3.35(1) . 2_656 ?
F(5) C(27) 3.37(3) . 3_455 ?
F(5) C(47) 3.53(1) . 2_656 ?
F(6) C(40) 3.30(1) . 2_666 ?
F(6) C(39) 3.36(2) . 2_666 ?
F(6) C(27) 3.43(2) . 3_455 ?
F(7) C(34) 3.24(2) . 1_565 ?
F(7) C(40) 3.33(2) . 2_666 ?
F(7) C(40) 3.49(2) . 1_565 ?
F(7) C(35) 3.53(1) . 1_565 ?
N(2) N(4) 3.04(2) . . ?
N(2) N(4) 3.23(1) . 2_656 ?
N(2) C(45) 3.29(1) . 2_656 ?
N(2) C(45) 3.41(1) . . ?
C(7) C(1) 2.78(2) . . ?
C(7) C(2) 3.52(2) . . ?
C(7) C(6) 3.54(2) . . ?
C(8) C(1) 3.17(2) . . ?
C(8) C(6) 3.37(3) . . ?
C(13) C(1) 2.94(1) . . ?
C(13) C(6) 3.19(1) . . ?
C(18) C(6) 3.23(2) . . ?
C(18) C(1) 3.38(2) . . ?
C(19) N(4) 3.20(3) . 2_656 ?
C(19) C(48) 3.59(2) . 2_656 ?
C(20) C(48) 3.12(3) . 2_656 ?
C(20) N(4) 3.24(4) . 2_656 ?
C(20) C(45) 3.57(3) . . ?
C(21) C(48) 3.07(4) . 2_656 ?
C(22) C(48) 3.40(3) . 2_656 ?
C(24) N(4) 3.52(2) . 2_656 ?
C(42) C(44) 3.60(1) . . ?
C(43) C(45) 2.52(2) . . ?
C(43) C(45) 2.52(2) . 2_656 ?
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------


