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

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

data_AG_F_062
_database_code_depnum_ccdc_archive 'CCDC 1935784'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;University of North Carolina at Chapel Hill
United States of America
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT027_AG_F_062            
;
RESPONSE: The structure exhibits weak reflections at high angle.  
However, the data quality was sufficient to elucidate 
the structure's connectivity and packing feature.
;

_audit_creation_date             2019-01-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'aw_f_062_0m_4_a.res in P4(1)2(1)2'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   13.4206(9)
_cell_length_b                   13.4206(9)
_cell_length_c                   35.170(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6334.6(10)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41 21 2 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+1/4
-x,-y,z+1/2
y+1/2,-x+1/2,z+3/4
-x+1/2,y+1/2,-z+1/4
y,x,-z
x+1/2,-y+1/2,-z+3/4
-y,-x,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -4.7710 6.5667 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C63 H65 B1 F24 Ir1 N1 P2 
# Dc =      1.63 Fooo =   3112.00 Mu =     55.59 M =   1557.15
# Found Formula = C63 H65 B1 F24 Ir1 N1 P2 
# Dc =      1.63 FOOO =   3112.00 Mu =     55.59 M =   1557.15

_chemical_formula_sum            'C63 H65 B1 F24 Ir1 N1 P2'
_chemical_formula_moiety         'C63 H65 B1 F24 Ir1 N1 P2'
_chemical_compound_source        ?
_chemical_formula_weight         1557.15


_cell_measurement_reflns_used    4075
_cell_measurement_theta_min      5
_cell_measurement_theta_max      70
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.104
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_max          0.178

_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3112
_exptl_absorpt_coefficient_mu    5.559

# Sheldrick geometric approximatio 0.49 0.56 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.56
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            39025
_reflns_number_total             5762
_diffrn_reflns_av_R_equivalents  0.108
# Number of reflections without Friedels Law is 6468 
# Number of reflections with Friedels Law is 5762 
# Theoretical number of reflections is about 3009 


_diffrn_reflns_theta_min         3.525
_diffrn_reflns_theta_max         70.089
_diffrn_measured_fraction_theta_max 0.958

_diffrn_reflns_theta_full        34.344
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              41

_oxford_diffrn_Wilson_B_factor   4.90
_oxford_diffrn_Wilson_scale      228.81

_atom_sites_solution_primary     SUPERFLIP #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.83
_refine_diff_density_max         1.81


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     106
_refine_ls_number_parameters     458
_oxford_refine_ls_R_factor_ref   0.0727
_refine_ls_wR_factor_ref         0.1381
_refine_ls_goodness_of_fit_ref   0.9586
_refine_ls_shift/su_max          0.0107541
_refine_ls_shift/su_mean         0.0010174


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5737
_refine_ls_R_factor_all          0.0727
_refine_ls_wR_factor_all         0.1381

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4350
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_gt          0.1320

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.02812(3) 1.02812(3) 0.5000 0.0342 1.0000 Uani DS T . . . .
P1 P 0.09795(19) 0.9093(2) 0.45903(7) 0.0443 1.0000 Uani . . . . . .
F1 F 0.4632(7) 0.1715(4) 0.39224(19) 0.0892 1.0000 Uani . . . . . .
F2 F 0.6086(5) 0.2182(5) 0.4077(2) 0.0793 1.0000 Uani . . . . . .
F3 F 0.5102(5) 0.1635(4) 0.44969(18) 0.0724 1.0000 Uani . . . . . .
F4 F 0.1990(4) 0.4931(6) 0.40675(19) 0.0780 1.0000 Uani . . . . . .
F5 F 0.2976(5) 0.6025(4) 0.38493(17) 0.0653 1.0000 Uani . . . . . .
F6 F 0.2767(5) 0.4649(6) 0.35482(16) 0.0748 1.0000 Uani . . . . . .
F7 F 0.5620(5) 0.8894(5) 0.58120(18) 0.0748 1.0000 Uani . . . . . .
F8 F 0.4098(6) 0.8481(5) 0.58028(18) 0.0765 1.0000 Uani . . . . . .
F9 F 0.4596(5) 0.9776(5) 0.55125(15) 0.0747 1.0000 Uani . . . . . .
F10 F 0.5328(6) 0.9517(4) 0.41888(15) 0.0715 1.0000 Uani . . . . . .
F11 F 0.4819(6) 0.8166(4) 0.39393(17) 0.0656 1.0000 Uani . . . . . .
F12 F 0.6368(5) 0.8372(5) 0.40641(17) 0.0701 1.0000 Uani . . . . . .
N1 N 0.1488(9) 1.1309(10) 0.5033(4) 0.0368 0.5000 Uani D U . . . .
C1 C -0.0777(6) 0.9223(6) 0.5000 0.0487 1.0000 Uani DS TU . . . .
C2 C -0.0904(8) 0.8570(7) 0.4692(3) 0.0521 1.0000 Uani D U . . . .
C3 C -0.1607(8) 0.7825(8) 0.4677(3) 0.0606 1.0000 Uani . U . . . .
C4 C -0.2279(7) 0.7721(7) 0.500000(7) 0.0591 1.0000 Uani S TU . . . .
C5 C -0.0188(8) 0.8662(7) 0.4361(3) 0.0505 1.0000 Uani . . . . . .
C6 C 0.1464(8) 0.7890(9) 0.4810(3) 0.0625 1.0000 Uani . U . . . .
C7 C 0.2575(9) 0.7927(9) 0.4844(3) 0.0893 1.0000 Uani . U . . . .
C8 C 0.1222(12) 0.6960(9) 0.4584(3) 0.0954 1.0000 Uani . . . . . .
C9 C 0.0956(8) 0.7698(8) 0.5189(3) 0.0655 1.0000 Uani . U . . . .
C10 C 0.1792(8) 0.9472(7) 0.4190(3) 0.0517 1.0000 Uani . . . . . .
C11 C 0.1241(10) 1.0305(11) 0.3968(3) 0.1017 1.0000 Uani . . . . . .
C12 C 0.2015(9) 0.8619(9) 0.3887(3) 0.0732 1.0000 Uani . . . . . .
C13 C 0.2755(9) 0.9921(10) 0.4329(3) 0.0903 1.0000 Uani . . . . . .
C14 C 0.2211(13) 1.1158(15) 0.5254(5) 0.0417 0.5000 Uani D U . 1 . .
C15 C 0.3083(11) 1.1636(13) 0.5339(4) 0.0428 0.5000 Uani D U . 1 . .
C16 C 0.3231(10) 1.2460(12) 0.5154(4) 0.0464 0.5000 Uani D U . 1 . .
C17 C 0.2533(12) 1.2776(11) 0.4900(4) 0.0430 0.5000 Uani D U . 1 . .
C18 C 0.1723(13) 1.2240(13) 0.4843(4) 0.0425 0.5000 Uani D U . 1 . .
C19 C 0.2040(16) 1.0124(15) 0.5484(4) 0.0703 0.5000 Uani D . . 1 . .
C20 C 0.0901(13) 1.2454(14) 0.4589(4) 0.0460 0.5000 Uani D U . 1 . .
C21 C 0.4905(5) 0.4767(6) 0.4631(2) 0.0339 1.0000 Uani . . . . . .
C22 C 0.5189(8) 0.3779(6) 0.4553(2) 0.0420 1.0000 Uani . . . . . .
C23 C 0.4780(8) 0.3223(6) 0.4256(3) 0.0416 1.0000 Uani . . . . . .
C24 C 0.4023(7) 0.3603(7) 0.4037(3) 0.0455 1.0000 Uani . . . . . .
C25 C 0.3680(7) 0.4566(7) 0.4120(3) 0.0421 1.0000 Uani . . . . . .
C26 C 0.4116(6) 0.5128(6) 0.4418(2) 0.0372 1.0000 Uani . . . . . .
C27 C 0.5138(9) 0.2180(8) 0.4173(3) 0.0529 1.0000 Uani . . . . . .
C28 C 0.2861(7) 0.5029(7) 0.3892(3) 0.0456 1.0000 Uani . . . . . .
C29 C 0.5210(6) 0.6590(5) 0.4957(2) 0.0332 1.0000 Uani . . . . . .
C30 C 0.5048(6) 0.7193(7) 0.5276(3) 0.0377 1.0000 Uani . . . . . .
C31 C 0.5025(6) 0.8221(6) 0.5251(3) 0.0347 1.0000 Uani . . . . . .
C32 C 0.5155(7) 0.8682(6) 0.4886(2) 0.0402 1.0000 Uani . . . . . .
C33 C 0.5315(8) 0.8085(6) 0.4572(2) 0.0358 1.0000 Uani . . . . . .
C34 C 0.5330(7) 0.7056(6) 0.4611(2) 0.0331 1.0000 Uani . . . . . .
C35 C 0.4831(8) 0.8859(7) 0.5590(3) 0.0451 1.0000 Uani . . . . . .
C36 C 0.5459(9) 0.8535(8) 0.4203(3) 0.0523 1.0000 Uani . . . . . .
B1 B 0.5373(6) 0.5373(6) 0.5000 0.0318 1.0000 Uani S T . . . .
H31 H -0.1655 0.7401 0.4461 0.0750 1.0000 Uiso R . . . . .
H51 H -0.0422 0.9147 0.4185 0.0630 1.0000 Uiso R . . . . .
H52 H -0.0106 0.8042 0.4234 0.0630 1.0000 Uiso R . . . . .
H71 H 0.2778 0.7537 0.5056 0.1019 1.0000 Uiso R . . . . .
H72 H 0.2761 0.8601 0.4884 0.1019 1.0000 Uiso R . . . . .
H73 H 0.2887 0.7683 0.4620 0.1019 1.0000 Uiso R . . . . .
H81 H 0.1488 0.6391 0.4710 0.1012 1.0000 Uiso R . . . . .
H82 H 0.0520 0.6892 0.4562 0.1012 1.0000 Uiso R . . . . .
H83 H 0.1509 0.7015 0.4338 0.1012 1.0000 Uiso R . . . . .
H91 H 0.1201 0.7098 0.5298 0.0759 1.0000 Uiso R . . . . .
H92 H 0.1097 0.8239 0.5355 0.0759 1.0000 Uiso R . . . . .
H93 H 0.0256 0.7646 0.5153 0.0759 1.0000 Uiso R . . . . .
H111 H 0.1639 1.0506 0.3758 0.1096 1.0000 Uiso R . . . . .
H112 H 0.1133 1.0859 0.4131 0.1096 1.0000 Uiso R . . . . .
H113 H 0.0619 1.0063 0.3878 0.1096 1.0000 Uiso R . . . . .
H121 H 0.2422 0.8878 0.3690 0.0872 1.0000 Uiso R . . . . .
H122 H 0.2353 0.8087 0.4010 0.0872 1.0000 Uiso R . . . . .
H123 H 0.1408 0.8380 0.3782 0.0872 1.0000 Uiso R . . . . .
H131 H 0.3158 1.0113 0.4119 0.1171 1.0000 Uiso R . . . . .
H132 H 0.2609 1.0490 0.4480 0.1171 1.0000 Uiso R . . . . .
H133 H 0.3102 0.9444 0.4478 0.1171 1.0000 Uiso R . . . . .
H151 H 0.3556 1.1382 0.5514 0.0508 0.5000 Uiso R . . 1 . .
H161 H 0.3816 1.2842 0.5198 0.0549 0.5000 Uiso R . . 1 . .
H171 H 0.2623 1.3379 0.4763 0.0513 0.5000 Uiso R . . 1 . .
H191 H 0.1349 1.0016 0.5526 0.0769 0.5000 Uiso R . . 1 . .
H192 H 0.2302 0.9593 0.5336 0.0769 0.5000 Uiso R . . 1 . .
H193 H 0.2377 1.0152 0.5721 0.0769 0.5000 Uiso R . . 1 . .
H201 H 0.0826 1.3155 0.4566 0.0555 0.5000 Uiso R . . 1 . .
H202 H 0.0306 1.2175 0.4690 0.0555 0.5000 Uiso R . . 1 . .
H203 H 0.1032 1.2173 0.4346 0.0555 0.5000 Uiso R . . 1 . .
H221 H 0.5680 0.3482 0.4712 0.0507 1.0000 Uiso R . . . . .
H241 H 0.3737 0.3227 0.3836 0.0568 1.0000 Uiso R . . . . .
H261 H 0.3864 0.5774 0.4472 0.0429 1.0000 Uiso R . . . . .
H301 H 0.4948 0.6885 0.5516 0.0455 1.0000 Uiso R . . . . .
H321 H 0.5140 0.9387 0.4863 0.0446 1.0000 Uiso R . . . . .
H341 H 0.5428 0.6657 0.4391 0.0444 1.0000 Uiso R . . . . .
H41 H -0.2779 0.7221 0.5000 0.0714 1.0000 Uiso RS . . . . .
H1 H -0.024(11) 1.062(11) 0.461(2) 0.0500 0.5000 Uiso D . . 1 . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.21591(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . N1 6_466 2.131(9) yes
Ir1 . H1 6_466 1.62(2) no
Ir1 . P1 6_466 2.345(2) yes
Ir1 . P1 . 2.345(2) yes
Ir1 . N1 . 2.131(9) yes
Ir1 . C1 . 2.008(11) yes
Ir1 . H1 . 1.62(2) no
P1 . C5 . 1.855(10) yes
P1 . C6 . 1.904(10) yes
P1 . C10 . 1.853(10) yes
F1 . C27 . 1.275(11) yes
F2 . C27 . 1.316(14) yes
F3 . C27 . 1.356(11) yes
F4 . C28 . 1.328(11) yes
F5 . C28 . 1.354(11) yes
F6 . C28 . 1.318(11) yes
F7 . C35 . 1.315(11) yes
F8 . C35 . 1.336(12) yes
F9 . C35 . 1.300(10) yes
F10 . C36 . 1.330(11) yes
F11 . C36 . 1.357(12) yes
F12 . C36 . 1.333(13) yes
N1 . C14 6_466 1.64(3) yes
N1 . C18 6_466 1.23(2) yes
N1 . C14 . 1.26(3) yes
N1 . C18 . 1.45(2) yes
C1 . C2 6_466 1.405(10) yes
C1 . C2 . 1.405(10) yes
C2 . C3 . 1.375(12) yes
C2 . C5 . 1.515(13) yes
C3 . C4 . 1.458(12) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . C7 . 1.496(14) yes
C6 . C8 . 1.515(16) yes
C6 . C9 . 1.520(13) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . C11 . 1.552(15) yes
C10 . C12 . 1.592(12) yes
C10 . C13 . 1.507(14) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . C15 . 1.37(2) yes
C14 . C19 . 1.62(3) yes
C15 . C16 . 1.30(2) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.363(19) yes
C16 . H161 . 0.950 no
C17 . C18 6_466 1.72(2) yes
C17 . C18 . 1.32(2) yes
C17 . H171 . 0.950 no
C18 . C20 . 1.45(2) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . C22 . 1.407(11) yes
C21 . C26 . 1.386(10) yes
C21 . B1 . 1.654(10) yes
C22 . C23 . 1.396(11) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.374(12) yes
C23 . C27 . 1.508(12) yes
C24 . C25 . 1.403(12) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.418(11) yes
C25 . C28 . 1.496(11) yes
C26 . H261 . 0.950 no
C29 . C30 . 1.400(10) yes
C29 . C34 . 1.378(10) yes
C29 . B1 . 1.656(10) yes
C30 . C31 . 1.383(12) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.437(11) yes
C31 . C35 . 1.490(11) yes
C32 . C33 . 1.380(11) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.387(11) yes
C33 . C36 . 1.445(13) yes
C34 . H341 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 6_466 Ir1 . H1 6_466 101(6) no
N1 6_466 Ir1 . P1 6_466 99.8(3) yes
H1 6_466 Ir1 . P1 6_466 81(5) no
N1 6_466 Ir1 . P1 . 102.9(3) yes
H1 6_466 Ir1 . P1 . 97(5) no
P1 6_466 Ir1 . P1 . 157.11(15) yes
N1 6_466 Ir1 . N1 . 11.1(11) yes
H1 6_466 Ir1 . N1 . 91(6) no
P1 6_466 Ir1 . N1 . 102.9(3) yes
P1 . Ir1 . N1 . 99.8(3) yes
N1 6_466 Ir1 . C1 . 174.5(5) yes
H1 6_466 Ir1 . C1 . 84(5) no
P1 6_466 Ir1 . C1 . 78.56(7) yes
P1 . Ir1 . C1 . 78.56(7) yes
N1 . Ir1 . C1 . 174.5(5) yes
N1 6_466 Ir1 . H1 . 91(6) no
H1 6_466 Ir1 . H1 . 168(11) no
P1 6_466 Ir1 . H1 . 97(5) no
P1 . Ir1 . H1 . 81(5) no
N1 . Ir1 . H1 . 101(6) no
C1 . Ir1 . H1 . 84(5) no
Ir1 . P1 . C5 . 98.2(3) yes
Ir1 . P1 . C6 . 117.6(4) yes
C5 . P1 . C6 . 101.6(5) yes
Ir1 . P1 . C10 . 121.0(3) yes
C5 . P1 . C10 . 104.6(5) yes
C6 . P1 . C10 . 109.9(5) yes
Ir1 . N1 . C14 6_466 103.8(11) yes
Ir1 . N1 . C18 6_466 159.2(17) yes
C14 6_466 N1 . C18 6_466 96.1(16) yes
Ir1 . N1 . C14 . 121.0(15) yes
C14 6_466 N1 . C14 . 135.1(19) yes
C18 6_466 N1 . C14 . 39.1(12) yes
Ir1 . N1 . C18 . 134.2(13) yes
C14 6_466 N1 . C18 . 30.5(9) yes
C18 6_466 N1 . C18 . 66.2(16) yes
C14 . N1 . C18 . 104.8(16) yes
C2 6_466 C1 . Ir1 . 121.8(6) yes
C2 6_466 C1 . C2 . 116.3(12) yes
Ir1 . C1 . C2 . 121.8(6) yes
C1 . C2 . C3 . 124.5(11) yes
C1 . C2 . C5 . 117.7(8) yes
C3 . C2 . C5 . 117.7(9) yes
C2 . C3 . C4 . 117.6(11) yes
C2 . C3 . H31 . 120.8 no
C4 . C3 . H31 . 121.6 no
C3 . C4 . C3 6_466 119.4(12) yes
C3 . C4 . H41 . 120.3 no
C3 6_466 C4 . H41 . 120.3 no
C2 . C5 . P1 . 103.1(6) yes
C2 . C5 . H51 . 110.2 no
P1 . C5 . H51 . 110.4 no
C2 . C5 . H52 . 111.3 no
P1 . C5 . H52 . 112.3 no
H51 . C5 . H52 . 109.5 no
P1 . C6 . C7 . 110.2(8) yes
P1 . C6 . C8 . 114.4(8) yes
C7 . C6 . C8 . 106.4(10) yes
P1 . C6 . C9 . 110.3(7) yes
C7 . C6 . C9 . 112.5(10) yes
C8 . C6 . C9 . 102.9(9) yes
C6 . C7 . H71 . 109.4 no
C6 . C7 . H72 . 107.8 no
H71 . C7 . H72 . 109.5 no
C6 . C7 . H73 . 111.2 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C6 . C8 . H81 . 109.8 no
C6 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.5 no
C6 . C8 . H83 . 109.0 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C6 . C9 . H91 . 109.9 no
C6 . C9 . H92 . 108.6 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.9 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
P1 . C10 . C11 . 107.4(7) yes
P1 . C10 . C12 . 114.9(7) yes
C11 . C10 . C12 . 105.8(9) yes
P1 . C10 . C13 . 111.6(8) yes
C11 . C10 . C13 . 106.5(10) yes
C12 . C10 . C13 . 110.1(9) yes
C10 . C11 . H111 . 109.1 no
C10 . C11 . H112 . 109.5 no
H111 . C11 . H112 . 109.5 no
C10 . C11 . H113 . 109.9 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C10 . C12 . H121 . 109.4 no
C10 . C12 . H122 . 109.0 no
H121 . C12 . H122 . 109.5 no
C10 . C12 . H123 . 110.0 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C10 . C13 . H131 . 110.2 no
C10 . C13 . H132 . 109.0 no
H131 . C13 . H132 . 109.5 no
C10 . C13 . H133 . 109.2 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N1 6_466 C14 . N1 . 6.5(7) yes
N1 6_466 C14 . C15 . 129.7(19) yes
N1 . C14 . C15 . 136(2) yes
N1 6_466 C14 . C19 . 115.7(15) yes
N1 . C14 . C19 . 109.7(17) yes
C15 . C14 . C19 . 114.5(20) yes
C14 . C15 . C16 . 115.0(16) yes
C14 . C15 . H151 . 123.0 no
C16 . C15 . H151 . 122.0 no
C15 . C16 . C17 . 119.2(9) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . C18 6_466 63.7(9) yes
C16 . C17 . C18 . 119.8(15) yes
C18 6_466 C17 . C18 . 56.2(15) yes
C16 . C17 . H171 . 120.7 no
C18 6_466 C17 . H171 . 173.9 no
C18 . C17 . H171 . 119.6 no
N1 . C18 . C17 6_466 97.6(13) yes
N1 . C18 . C17 . 125.4(16) yes
C17 6_466 C18 . C17 . 28.4(11) yes
N1 . C18 . N1 6_466 15.0(15) yes
C17 6_466 C18 . N1 6_466 111.8(17) yes
C17 . C18 . N1 6_466 140.0(20) yes
N1 . C18 . C20 . 106.8(16) yes
C17 6_466 C18 . C20 . 154.6(16) yes
C17 . C18 . C20 . 127.8(18) yes
N1 6_466 C18 . C20 . 92.1(17) yes
C14 . C19 . H191 . 110.3 no
C14 . C19 . H192 . 108.4 no
H191 . C19 . H192 . 109.5 no
C14 . C19 . H193 . 109.7 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C18 . C20 . H201 . 109.3 no
C18 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C18 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C22 . C21 . C26 . 115.6(7) yes
C22 . C21 . B1 . 120.9(6) yes
C26 . C21 . B1 . 122.9(7) yes
C21 . C22 . C23 . 122.9(8) yes
C21 . C22 . H221 . 117.9 no
C23 . C22 . H221 . 119.2 no
C22 . C23 . C24 . 120.8(9) yes
C22 . C23 . C27 . 121.1(9) yes
C24 . C23 . C27 . 118.0(9) yes
C23 . C24 . C25 . 117.9(8) yes
C23 . C24 . H241 . 121.3 no
C25 . C24 . H241 . 120.8 no
C24 . C25 . C26 . 120.6(8) yes
C24 . C25 . C28 . 120.8(8) yes
C26 . C25 . C28 . 118.6(8) yes
C25 . C26 . C21 . 122.0(8) yes
C25 . C26 . H261 . 119.2 no
C21 . C26 . H261 . 118.9 no
C23 . C27 . F3 . 109.0(9) yes
C23 . C27 . F2 . 110.9(9) yes
F3 . C27 . F2 . 104.5(9) yes
C23 . C27 . F1 . 114.8(9) yes
F3 . C27 . F1 . 107.3(9) yes
F2 . C27 . F1 . 109.8(10) yes
C25 . C28 . F5 . 112.7(8) yes
C25 . C28 . F4 . 110.9(8) yes
F5 . C28 . F4 . 104.4(8) yes
C25 . C28 . F6 . 113.7(8) yes
F5 . C28 . F6 . 106.9(9) yes
F4 . C28 . F6 . 107.7(8) yes
C30 . C29 . C34 . 117.6(7) yes
C30 . C29 . B1 . 121.2(7) yes
C34 . C29 . B1 . 120.9(6) yes
C29 . C30 . C31 . 122.0(8) yes
C29 . C30 . H301 . 118.8 no
C31 . C30 . H301 . 119.1 no
C30 . C31 . C32 . 118.8(8) yes
C30 . C31 . C35 . 121.8(9) yes
C32 . C31 . C35 . 119.4(7) yes
C31 . C32 . C33 . 119.0(8) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 120.8 no
C32 . C33 . C34 . 120.0(8) yes
C32 . C33 . C36 . 119.8(8) yes
C34 . C33 . C36 . 120.2(8) yes
C33 . C34 . C29 . 122.5(8) yes
C33 . C34 . H341 . 118.8 no
C29 . C34 . H341 . 118.6 no
C31 . C35 . F8 . 111.0(8) yes
C31 . C35 . F7 . 110.8(8) yes
F8 . C35 . F7 . 105.9(9) yes
C31 . C35 . F9 . 114.7(8) yes
F8 . C35 . F9 . 107.3(9) yes
F7 . C35 . F9 . 106.6(9) yes
C33 . C36 . F11 . 112.1(9) yes
C33 . C36 . F12 . 112.5(10) yes
F11 . C36 . F12 . 105.7(9) yes
C33 . C36 . F10 . 115.5(9) yes
F11 . C36 . F10 . 104.7(9) yes
F12 . C36 . F10 . 105.7(9) yes
C29 6_556 B1 . C29 . 105.5(9) yes
C29 6_556 B1 . C21 6_556 111.3(4) yes
C29 . B1 . C21 6_556 112.4(4) yes
C29 6_556 B1 . C21 . 112.4(4) yes
C29 . B1 . C21 . 111.3(4) yes
C21 6_556 B1 . C21 . 104.0(8) yes


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
C1 Ir1 P1 C5 35.5(4) . . . . no
C1 Ir1 P1 C6 -72.2(4) . . . . no
C1 Ir1 P1 C10 148.1(4) . . . . no
P1 Ir1 P1 C5 35.5(4) 6_466 . . . no
P1 Ir1 P1 C6 -72.2(5) 6_466 . . . no
P1 Ir1 P1 C10 148.1(4) 6_466 . . . no
N1 Ir1 P1 C5 -139.1(5) 6_466 . . . no
N1 Ir1 P1 C6 113.3(5) 6_466 . . . no
N1 Ir1 P1 C10 -26.5(6) 6_466 . . . no
P1 Ir1 N1 C14 -81.5(14) . . . . no
P1 Ir1 N1 C18 97.9(14) . . . . no
P1 Ir1 N1 C14 96.4(13) 6_466 . . . no
P1 Ir1 N1 C18 -84.2(14) 6_466 . . . no
N1 Ir1 N1 C14 171(4) 6_466 . . . no
N1 Ir1 N1 C18 -10(2) 6_466 . . . no
P1 Ir1 C1 C2 -26.4(7) . . . . no
P1 Ir1 C1 C2 153.6(7) . . . 6_466 no
P1 Ir1 C1 C2 153.6(7) 6_466 . . . no
N1 Ir1 P1 C10 -37.3(6) . . . . no
N1 Ir1 P1 C5 -149.9(5) . . . . no
N1 Ir1 P1 C6 102.5(5) . . . . no
Ir1 P1 C5 C2 -43.2(6) . . . . no
C6 P1 C5 C2 77.3(7) . . . . no
C10 P1 C5 C2 -168.4(6) . . . . no
Ir1 P1 C6 C7 -101.6(7) . . . . no
C5 P1 C6 C8 33.0(10) . . . . no
C5 P1 C6 C9 -82.5(8) . . . . no
C10 P1 C6 C7 42.4(9) . . . . no
C10 P1 C6 C8 -77.4(10) . . . . no
Ir1 P1 C6 C8 138.6(8) . . . . no
Ir1 P1 C6 C9 23.2(9) . . . . no
C5 P1 C6 C7 152.8(8) . . . . no
Ir1 P1 C10 C13 66.5(8) . . . . no
C5 P1 C10 C11 59.2(8) . . . . no
C5 P1 C10 C12 -58.2(8) . . . . no
C5 P1 C10 C13 175.6(8) . . . . no
C6 P1 C10 C11 167.6(7) . . . . no
C6 P1 C10 C12 50.2(9) . . . . no
C6 P1 C10 C13 -76.1(9) . . . . no
Ir1 P1 C10 C11 -49.9(8) . . . . no
Ir1 P1 C10 C12 -167.3(6) . . . . no
C10 P1 C6 C9 167.1(7) . . . . no
C26 C21 B1 C29 -146.0(7) . . . 6_556 no
C22 C21 C26 C25 -5.0(11) . . . . no
B1 C21 C26 C25 -175.4(7) . . . . no
B1 C21 C22 C23 176.9(8) . . . . no
C26 C21 B1 C29 -27.7(9) . . . . no
C26 C21 B1 C21 93.5(8) . . . 6_556 no
C26 C21 C22 C23 6.3(12) . . . . no
C22 C21 B1 C29 162.4(7) . . . . no
C22 C21 B1 C21 -76.4(8) . . . 6_556 no
C22 C21 B1 C29 44.1(9) . . . 6_556 no
C21 C22 C23 C24 -4.1(15) . . . . no
C21 C22 C23 C27 177.5(9) . . . . no
C22 C23 C24 C25 0.4(15) . . . . no
C22 C23 C27 F2 -62.3(13) . . . . no
C22 C23 C27 F3 52.3(13) . . . . no
C24 C23 C27 F1 -5.7(14) . . . . no
C24 C23 C27 F2 119.3(10) . . . . no
C24 C23 C27 F3 -126.2(10) . . . . no
C27 C23 C24 C25 178.8(9) . . . . no
C22 C23 C27 F1 172.7(9) . . . . no
C23 C24 C25 C28 179.7(9) . . . . no
C23 C24 C25 C26 0.8(14) . . . . no
C24 C25 C28 F4 98.0(11) . . . . no
C28 C25 C26 C21 -177.2(8) . . . . no
C26 C25 C28 F4 -83.1(11) . . . . no
C24 C25 C28 F5 -145.3(9) . . . . no
C24 C25 C28 F6 -23.5(13) . . . . no
C24 C25 C26 C21 1.7(13) . . . . no
C26 C25 C28 F6 155.4(8) . . . . no
C26 C25 C28 F5 33.6(12) . . . . no
C34 C29 B1 C21 -156.3(7) . . . 6_556 no
B1 C29 C30 C31 172.4(7) . . . . no
B1 C29 C34 C33 -172.3(8) . . . . no
C30 C29 B1 C21 146.6(7) . . . . no
C30 C29 C34 C33 1.3(13) . . . . no
C34 C29 B1 C29 82.2(8) . . . 6_556 no
C34 C29 C30 C31 -1.2(12) . . . . no
C34 C29 B1 C21 -40.1(10) . . . . no
C30 C29 B1 C21 30.4(10) . . . 6_556 no
C30 C29 B1 C29 -91.2(7) . . . 6_556 no
C29 C30 C31 C35 178.7(8) . . . . no
C29 C30 C31 C32 1.0(12) . . . . no
C35 C31 C32 C33 -178.7(9) . . . . no
C30 C31 C35 F7 75.0(11) . . . . no
C30 C31 C32 C33 -1.0(13) . . . . no
C32 C31 C35 F8 135.3(9) . . . . no
C32 C31 C35 F9 13.4(13) . . . . no
C30 C31 C35 F9 -164.3(8) . . . . no
C32 C31 C35 F7 -107.4(9) . . . . no
C30 C31 C35 F8 -42.4(12) . . . . no
C31 C32 C33 C34 1.2(14) . . . . no
C31 C32 C33 C36 -179.3(9) . . . . no
C32 C33 C36 F12 115.1(11) . . . . no
C34 C33 C36 F10 173.2(10) . . . . no
C34 C33 C36 F11 53.6(14) . . . . no
C34 C33 C36 F12 -65.3(13) . . . . no
C32 C33 C34 C29 -1.4(15) . . . . no
C36 C33 C34 C29 179.1(10) . . . . no
C32 C33 C36 F10 -6.3(15) . . . . no
C32 C33 C36 F11 -126.0(10) . . . . no
Ir1 N1 C14 C15 178.7(17) . . . . no
Ir1 N1 C14 C19 -0.2(19) . . . . no
C18 N1 C14 C15 -1(3) . . . . no
C18 N1 C14 C19 -179.7(13) . . . . no
Ir1 N1 C18 C17 -179.1(12) . . . . no
Ir1 N1 C18 C20 2(2) . . . . no
C14 N1 C18 C17 0(2) . . . . no
C14 N1 C18 C20 -179.1(14) . . . . no
Ir1 C1 C2 C3 179.3(8) . . . . no
Ir1 C1 C2 C5 2.2(12) . . . . no
C2 C1 C2 C3 -0.7(14) 6_466 . . . no
C2 C1 C2 C5 -177.8(8) 6_466 . . . no
C1 C2 C3 C4 1.3(15) . . . . no
C5 C2 C3 C4 178.5(9) . . . . no
C1 C2 C5 P1 31.1(10) . . . . no
C3 C2 C5 P1 -146.3(8) . . . . no
C2 C3 C4 C3 -0.6(14) . . . 6_466 no
N1 C14 C15 C16 1(3) . . . . no
C19 C14 C15 C16 179.4(14) . . . . no
C14 C15 C16 C17 0(2) . . . . no
C15 C16 C17 C18 -1(2) . . . . no
C16 C17 C18 N1 0(2) . . . . no
C16 C17 C18 C20 179.6(15) . . . . no

# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_AW_F_061
_database_code_depnum_ccdc_archive 'CCDC 1935786'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;University of North Carolina at Chapel Hill
United States of America
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT027_AW_F_061            
;
RESPONSE: The structure exhibits weak reflections at high angle.  
Nevertheless, the data quality was sufficient to elucidate 
the structure's connectivity and packing feature.
;



_audit_creation_date             2019-03-29
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_oxford_structure_analysis_title 'AW_F_061_P432_a.res in P4(3)2(1)2'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   13.4887(4)
_cell_length_b                   13.4887(4)
_cell_length_c                   34.6571(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6305.7(4)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+3/4
-x,-y,z+1/2
y+1/2,-x+1/2,z+1/4
-x+1/2,y+1/2,-z+3/4
y,x,-z
x+1/2,-y+1/2,-z+1/4
-y,-x,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -4.7710 6.5667 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C61 H60 B1 F24 Ir1 N2 P2 
# Dc =      1.62 Fooo =   3072.00 Mu =     55.84 M =   1542.09
# Found Formula = C61.00 H60.00 B1 F24 Ir1 N1 P2 
# Dc =      1.61 FOOO =   3044.00 Mu =     55.73 M =   1528.08

_chemical_formula_sum            'C61.00 H60.00 B1 F24 Ir1 N1 P2'
_chemical_formula_moiety         'C61.00 H60.00 B1 F24 Ir1 N1 P2'
_chemical_compound_source        ?
_chemical_formula_weight         1528.08


_cell_measurement_reflns_used    8727
_cell_measurement_theta_min      4
_cell_measurement_theta_max      69
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            ' '
_exptl_crystal_size_min          0.052
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_max          0.228

_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3044.000
_exptl_absorpt_coefficient_mu    5.573

# Sheldrick geometric approximatio 0.55 0.75 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.75
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            30251
_reflns_number_total             5711
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 5711 
# Number of reflections with Friedels Law is 5711 
# Theoretical number of reflections is about 3000 


_diffrn_reflns_theta_min         3.516
_diffrn_reflns_theta_max         70.181
_diffrn_measured_fraction_theta_max 0.966

_diffrn_reflns_theta_full        59.654
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   1.90
_oxford_diffrn_Wilson_scale      319.45

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.42
_refine_diff_density_max         0.57


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     529
_refine_ls_number_parameters     668
_oxford_refine_ls_R_factor_ref   0.0330
_refine_ls_wR_factor_ref         0.0729
_refine_ls_goodness_of_fit_ref   0.9920
_refine_ls_shift/su_max          0.0378660
_refine_ls_shift/su_mean         0.0017250


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5686
_refine_ls_R_factor_all          0.0330
_refine_ls_wR_factor_all         0.0729

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5398
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_gt          0.0713

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +11.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.527681(13) 0.527681(13) 0.5000 0.0216 1.0000 Uani DS T . . . .
P1 P 0.65129(14) 0.43892(13) 0.53141(5) 0.0294 0.756(3) Uani D U P 1 1 .
P101 P 0.6055(5) 0.4075(5) 0.53756(14) 0.0285 0.244(3) Uani D U P 1 2 .
F34 F 0.6182(3) 0.1723(3) 0.64576(10) 0.0832 1.0000 Uani D . . . . .
F36 F 0.4651(3) 0.1991(2) 0.63943(8) 0.0603 1.0000 Uani D . . . . .
F37 F 0.5150(3) 0.0598(2) 0.66044(8) 0.0911 1.0000 Uani D . . . . .
F45 F 0.5878(3) 0.0977(3) 0.82368(10) 0.0922 1.0000 Uani D . . . . .
F46 F 0.4393(3) 0.1415(3) 0.83071(10) 0.0835 1.0000 Uani D . . . . .
F47 F 0.4734(3) 0.0173(2) 0.79608(8) 0.0832 1.0000 Uani D . . . . .
F56 F 0.5851(4) 0.7029(4) 0.87135(17) 0.0751 0.686(6) Uani D U P 1 3 .
F57 F 0.5126(5) 0.8000(4) 0.83248(17) 0.0647 0.686(6) Uani D U P 1 3 .
F58 F 0.4424(4) 0.7568(4) 0.88456(17) 0.0725 0.686(6) Uani D U P 1 3 .
F60 F 0.2327(7) 0.3834(6) 0.8488(3) 0.0791 0.686(6) Uani D U P 1 3 .
F61 F 0.1671(5) 0.4658(6) 0.8033(2) 0.0838 0.686(6) Uani D U P 1 3 .
F62 F 0.1739(4) 0.5266(6) 0.8594(2) 0.0895 0.686(6) Uani D . P 1 3 .
F156 F 0.5018(13) 0.7207(9) 0.8887(3) 0.0878 0.314(6) Uani D U P 1 4 .
F157 F 0.5593(9) 0.7764(10) 0.8363(4) 0.0668 0.314(6) Uani D U P 1 4 .
F158 F 0.4112(9) 0.8065(8) 0.8520(4) 0.0862 0.314(6) Uani D U P 1 4 .
F160 F 0.2382(14) 0.3645(9) 0.8408(5) 0.0641 0.314(6) Uani D U P 1 4 .
F161 F 0.1612(10) 0.4937(15) 0.8232(4) 0.0929 0.314(6) Uani D U P 1 4 .
F162 F 0.2153(8) 0.4824(10) 0.8804(3) 0.0613 0.314(6) Uani D . P 1 4 .
N1 N 0.4146(2) 0.4146(2) 0.5000 0.0323 0.756(3) Uani DS TU P 1 1 .
N101 N 0.6396(4) 0.6396(4) 0.5000 0.0356 0.244(3) Uani DS TU P 1 2 .
C1 C 0.6360(2) 0.6360(2) 0.5000 0.0367 0.756(3) Uani DS TU P 1 1 .
C2 C 0.7356(3) 0.6112(3) 0.5065(2) 0.0399 0.756(3) Uani D . P 1 1 .
C3 C 0.8072(3) 0.6854(4) 0.5062(3) 0.0589 0.756(3) Uani D . P 1 1 .
C4 C 0.7833(3) 0.7833(3) 0.500000(6) 0.0668 1.0000 Uani DS TU . . . .
C5 C 0.7622(5) 0.5030(5) 0.5138(2) 0.0443 0.756(3) Uani . . P 1 1 .
C6 C 0.6522(3) 0.4560(3) 0.58489(10) 0.0499 0.756(3) Uani D U P 1 1 .
C7 C 0.6797(6) 0.5624(5) 0.59569(15) 0.0565 0.756(3) Uani D U P 1 1 .
C8 C 0.7285(5) 0.3858(6) 0.60447(15) 0.0620 0.756(3) Uani D U P 1 1 .
C9 C 0.5501(5) 0.4338(5) 0.60232(13) 0.0573 0.756(3) Uani D U P 1 1 .
C10 C 0.6664(3) 0.3076(3) 0.51546(11) 0.0373 0.756(3) Uani D U P 1 1 .
C11 C 0.7712(4) 0.2670(4) 0.5260(2) 0.0587 0.756(3) Uani D U P 1 1 .
C12 C 0.6539(5) 0.2983(4) 0.47202(16) 0.0577 0.756(3) Uani D U P 1 1 .
C13 C 0.5887(4) 0.2394(4) 0.53478(18) 0.0434 0.756(3) Uani D U P 1 1 .
C14 C 0.3932(4) 0.3619(4) 0.46819(11) 0.0337 0.756(3) Uani D U P 1 1 .
C15 C 0.3207(5) 0.2899(4) 0.46617(11) 0.0505 0.756(3) Uani D . P 1 1 .
C16 C 0.2706(2) 0.2706(2) 0.500000(6) 0.0558 1.0000 Uani DS TU . . . .
C17 C 0.5231(3) 0.3423(3) 0.74469(11) 0.0218 1.0000 Uani . . . . . .
C18 C 0.5313(4) 0.2973(3) 0.70818(11) 0.0236 1.0000 Uani . . . . . .
C19 C 0.5277(3) 0.1962(3) 0.70285(11) 0.0282 1.0000 Uani D . . . . .
C20 C 0.5189(4) 0.1327(3) 0.73443(13) 0.0297 1.0000 Uani . . . . . .
C21 C 0.5116(3) 0.1750(3) 0.77056(11) 0.0282 1.0000 Uani D . . . . .
C22 C 0.5129(3) 0.2767(3) 0.77562(12) 0.0233 1.0000 Uani . . . . . .
C23 C 0.5317(2) 0.15725(17) 0.66235(6) 0.0416 1.0000 Uani D . . . . .
C24 C 0.5030(2) 0.10837(18) 0.80514(7) 0.0400 1.0000 Uani D . . . . .
C25 C 0.4747(2) 0.5078(2) 0.78703(8) 0.0245 1.0000 Uani D . . . . .
C26 C 0.5090(6) 0.5912(8) 0.8073(4) 0.0228 0.686(6) Uani D U P 1 3 .
C27 C 0.4525(4) 0.6355(4) 0.83589(18) 0.0284 0.686(6) Uani D U P 1 3 .
C28 C 0.3587(8) 0.6011(11) 0.8445(5) 0.0394 0.686(6) Uani D U P 1 3 .
C29 C 0.3233(4) 0.5196(7) 0.8248(2) 0.0365 0.686(6) Uani D U P 1 3 .
C30 C 0.3802(7) 0.4736(9) 0.7965(4) 0.0254 0.686(6) Uani D U P 1 3 .
C31 C 0.4979(3) 0.7232(3) 0.85604(11) 0.0361 0.686(6) Uani D U P 1 3 .
C32 C 0.2249(3) 0.4744(4) 0.83401(15) 0.0587 0.686(6) Uani D U P 1 3 .
C101 C 0.4189(4) 0.4189(4) 0.5000 0.0301 0.244(3) Uani DS TU P 1 2 .
C102 C 0.4165(10) 0.3464(10) 0.5291(4) 0.0378 0.244(3) Uani D U P 1 2 .
C103 C 0.3425(11) 0.2730(11) 0.5283(4) 0.0482 0.244(3) Uani D U P 1 2 .
C105 C 0.4980(13) 0.3432(14) 0.5580(6) 0.0336 0.244(3) Uani . U P 1 2 .
C106 C 0.6790(8) 0.4507(9) 0.5802(2) 0.0449 0.244(3) Uani D U P 1 2 .
C107 C 0.6919(16) 0.3668(15) 0.6101(4) 0.0521 0.244(3) Uani D U P 1 2 .
C108 C 0.6274(13) 0.5379(14) 0.6006(5) 0.0522 0.244(3) Uani D U P 1 2 .
C109 C 0.7835(9) 0.4857(15) 0.5680(5) 0.0519 0.244(3) Uani D U P 1 2 .
C110 C 0.6697(8) 0.3095(8) 0.5086(3) 0.0466 0.244(3) Uani D U P 1 2 .
C111 C 0.5944(13) 0.2448(12) 0.4864(5) 0.0538 0.244(3) Uani D U P 1 2 .
C112 C 0.7313(15) 0.2403(12) 0.5348(6) 0.0700 0.244(3) Uani D U P 1 2 .
C113 C 0.7408(13) 0.3558(14) 0.4788(5) 0.0613 0.244(3) Uani D U P 1 2 .
C114 C 0.6305(9) 0.7227(9) 0.5210(5) 0.0469 0.244(3) Uani D U P 1 2 .
C115 C 0.7005(11) 0.7969(10) 0.5226(6) 0.0658 0.244(3) Uani D U P 1 2 .
C126 C 0.502(2) 0.5993(17) 0.8027(9) 0.0275 0.314(6) Uani D U P 1 4 .
C127 C 0.4462(10) 0.6444(9) 0.8318(4) 0.0305 0.314(6) Uani D U P 1 4 .
C128 C 0.364(2) 0.598(2) 0.8470(9) 0.0356 0.314(6) Uani D U P 1 4 .
C129 C 0.3339(9) 0.5091(13) 0.8314(4) 0.0325 0.314(6) Uani D U P 1 4 .
C130 C 0.3898(19) 0.4629(16) 0.8025(9) 0.0231 0.314(6) Uani D U P 1 4 .
C131 C 0.4793(7) 0.7364(6) 0.8521(3) 0.0381 0.314(6) Uani D U P 1 4 .
C132 C 0.2377(7) 0.4628(8) 0.8438(3) 0.0473 0.314(6) Uani D U P 1 4 .
B1 B 0.5378(3) 0.4622(3) 0.7500 0.0201 1.0000 Uani S T . . . .
H31 H 0.8741 0.6679 0.5113 0.0737 0.756(3) Uiso R . P 1 1 .
H41 H 0.8331 0.8331 0.5000 0.0796 0.756(3) Uiso RS . P 1 1 .
H42 H 0.8331 0.8331 0.5000 0.0796 0.244(3) Uiso RS . P 1 2 .
H51 H 0.8143 0.4985 0.5321 0.0563 0.756(3) Uiso R . P 1 1 .
H52 H 0.7826 0.4734 0.4902 0.0563 0.756(3) Uiso R . P 1 1 .
H71 H 0.6797 0.5691 0.6230 0.0666 0.756(3) Uiso R . P 1 1 .
H72 H 0.7440 0.5770 0.5860 0.0666 0.756(3) Uiso R . P 1 1 .
H73 H 0.6330 0.6071 0.5848 0.0666 0.756(3) Uiso R . P 1 1 .
H81 H 0.7273 0.3966 0.6316 0.0721 0.756(3) Uiso R . P 1 1 .
H82 H 0.7932 0.3991 0.5949 0.0721 0.756(3) Uiso R . P 1 1 .
H83 H 0.7114 0.3189 0.5991 0.0721 0.756(3) Uiso R . P 1 1 .
H91 H 0.5530 0.4434 0.6295 0.0665 0.756(3) Uiso R . P 1 1 .
H92 H 0.5025 0.4776 0.5915 0.0665 0.756(3) Uiso R . P 1 1 .
H93 H 0.5317 0.3673 0.5969 0.0665 0.756(3) Uiso R . P 1 1 .
H111 H 0.7766 0.2001 0.5177 0.0770 0.756(3) Uiso R . P 1 1 .
H112 H 0.7799 0.2703 0.5532 0.0770 0.756(3) Uiso R . P 1 1 .
H113 H 0.8207 0.3058 0.5137 0.0770 0.756(3) Uiso R . P 1 1 .
H121 H 0.6619 0.2307 0.4650 0.0689 0.756(3) Uiso R . P 1 1 .
H122 H 0.7025 0.3373 0.4593 0.0689 0.756(3) Uiso R . P 1 1 .
H123 H 0.5897 0.3202 0.4647 0.0689 0.756(3) Uiso R . P 1 1 .
H131 H 0.5984 0.1732 0.5263 0.0537 0.756(3) Uiso R . P 1 1 .
H132 H 0.5960 0.2424 0.5620 0.0537 0.756(3) Uiso R . P 1 1 .
H133 H 0.5240 0.2608 0.5278 0.0537 0.756(3) Uiso R . P 1 1 .
H141 H 0.4306 0.3759 0.4456 0.0443 0.756(3) Uiso R . P 1 1 .
H151 H 0.3063 0.2556 0.4429 0.0629 0.756(3) Uiso R . P 1 1 .
H161 H 0.2208 0.2208 0.5000 0.0686 0.756(3) Uiso RS . P 1 1 .
H162 H 0.2208 0.2208 0.5000 0.0686 0.244(3) Uiso RS . P 1 2 .
H181 H 0.5398 0.3387 0.6863 0.0297 1.0000 Uiso R . . . . .
H201 H 0.5182 0.0627 0.7313 0.0373 1.0000 Uiso R . . . . .
H221 H 0.5071 0.3027 0.8010 0.0285 1.0000 Uiso R . . . . .
H261 H 0.5729 0.6168 0.8016 0.0278 0.686(6) Uiso R . P 1 3 .
H281 H 0.3208 0.6305 0.8646 0.0476 0.686(6) Uiso R . P 1 3 .
H301 H 0.3546 0.4173 0.7834 0.0334 0.686(6) Uiso R . P 1 3 .
H1031 H 0.3388 0.2273 0.5491 0.0609 0.244(3) Uiso R . P 1 2 .
H1051 H 0.4797 0.3728 0.5818 0.0431 0.244(3) Uiso R . P 1 2 .
H1052 H 0.5142 0.2755 0.5621 0.0431 0.244(3) Uiso R . P 1 2 .
H1071 H 0.7303 0.3903 0.6312 0.0627 0.244(3) Uiso R . P 1 2 .
H1072 H 0.6290 0.3453 0.6192 0.0627 0.244(3) Uiso R . P 1 2 .
H1073 H 0.7252 0.3130 0.5981 0.0627 0.244(3) Uiso R . P 1 2 .
H1081 H 0.6673 0.5575 0.6219 0.0628 0.244(3) Uiso R . P 1 2 .
H1082 H 0.5640 0.5177 0.6096 0.0628 0.244(3) Uiso R . P 1 2 .
H1083 H 0.6199 0.5923 0.5834 0.0628 0.244(3) Uiso R . P 1 2 .
H1091 H 0.8199 0.5064 0.5901 0.0626 0.244(3) Uiso R . P 1 2 .
H1092 H 0.7771 0.5396 0.5506 0.0626 0.244(3) Uiso R . P 1 2 .
H1093 H 0.8174 0.4327 0.5557 0.0626 0.244(3) Uiso R . P 1 2 .
H1111 H 0.6295 0.1969 0.4717 0.0638 0.244(3) Uiso R . P 1 2 .
H1112 H 0.5531 0.2121 0.5046 0.0638 0.244(3) Uiso R . P 1 2 .
H1113 H 0.5547 0.2842 0.4697 0.0638 0.244(3) Uiso R . P 1 2 .
H1121 H 0.7631 0.1925 0.5189 0.0862 0.244(3) Uiso R . P 1 2 .
H1122 H 0.7798 0.2792 0.5476 0.0862 0.244(3) Uiso R . P 1 2 .
H1123 H 0.6910 0.2076 0.5533 0.0862 0.244(3) Uiso R . P 1 2 .
H1131 H 0.7727 0.3053 0.4643 0.0693 0.244(3) Uiso R . P 1 2 .
H1132 H 0.7894 0.3955 0.4912 0.0693 0.244(3) Uiso R . P 1 2 .
H1133 H 0.7022 0.3960 0.4620 0.0693 0.244(3) Uiso R . P 1 2 .
H1141 H 0.5714 0.7305 0.5355 0.0562 0.244(3) Uiso R . P 1 2 .
H1151 H 0.6930 0.8531 0.5388 0.0818 0.244(3) Uiso R . P 1 2 .
H1261 H 0.5574 0.6329 0.7919 0.0327 0.314(6) Uiso R . P 1 4 .
H1281 H 0.3262 0.6296 0.8668 0.0443 0.314(6) Uiso R . P 1 4 .
H1301 H 0.3691 0.4001 0.7931 0.0314 0.314(6) Uiso R . P 1 4 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.20264(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . P1 6_556 2.3235(17) yes
Ir1 . P1 . 2.3235(17) yes
Ir1 . N1 . 2.157(4) yes
Ir1 . C1 . 2.066(5) yes
Ir1 . P101 6_556 2.329(5) yes
Ir1 . P101 . 2.329(5) yes
Ir1 . N101 . 2.135(7) yes
Ir1 . C101 . 2.074(7) yes
P1 . C5 . 1.832(7) yes
P1 . C6 . 1.868(4) yes
P1 . C10 . 1.867(4) yes
P101 . C105 . 1.832(19) yes
P101 . C106 . 1.873(6) yes
P101 . C110 . 1.871(7) yes
F34 . C23 . 1.317(4) yes
F36 . C23 . 1.326(4) yes
F37 . C23 . 1.336(4) yes
F45 . C24 . 1.320(4) yes
F46 . C24 . 1.313(4) yes
F47 . C24 . 1.329(4) yes
F56 . C31 . 1.318(5) yes
F57 . C31 . 1.334(5) yes
F58 . C31 . 1.320(5) yes
F60 . C32 . 1.334(6) yes
F61 . C32 . 1.323(5) yes
F62 . C32 . 1.320(5) yes
F156 . C131 . 1.323(7) yes
F157 . C131 . 1.325(7) yes
F158 . C131 . 1.318(7) yes
F160 . C132 . 1.330(7) yes
F161 . C132 . 1.323(7) yes
F162 . C132 . 1.331(6) yes
N1 . C14 6_556 1.343(4) yes
N1 . C14 . 1.343(4) yes
N101 . C114 6_556 1.341(5) yes
N101 . C114 . 1.341(5) yes
C1 . C2 6_556 1.403(4) yes
C1 . C2 . 1.403(4) yes
C2 . C3 . 1.391(6) yes
C2 . C5 . 1.524(8) yes
C3 . C4 . 1.376(5) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
C4 . C115 6_556 1.376(5) yes
C4 . C115 . 1.376(5) yes
C4 . H42 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . C7 . 1.529(6) yes
C6 . C8 . 1.554(6) yes
C6 . C9 . 1.533(5) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . C11 . 1.559(5) yes
C10 . C12 . 1.520(5) yes
C10 . C13 . 1.546(5) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . C15 . 1.380(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.378(4) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C16 . C103 6_556 1.380(6) yes
C16 . C103 . 1.380(6) yes
C16 . H162 . 0.950 no
C17 . C18 . 1.407(5) yes
C17 . C22 . 1.397(6) yes
C17 . B1 . 1.641(5) yes
C18 . C19 . 1.377(5) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.395(6) yes
C19 . C23 . 1.500(4) yes
C20 . C21 . 1.379(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.383(6) yes
C21 . C24 . 1.502(4) yes
C22 . H221 . 0.950 no
C25 . C26 . 1.404(4) yes
C25 . C30 . 1.395(5) yes
C25 . B1 . 1.658(4) yes
C25 . C126 . 1.399(6) yes
C25 . C130 . 1.403(6) yes
C25 . B1 . 1.658(4) yes
C26 . C27 . 1.386(4) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.381(5) yes
C27 . C31 . 1.505(4) yes
C28 . C29 . 1.379(5) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.392(5) yes
C29 . C32 . 1.496(4) yes
C30 . H301 . 0.950 no
C101 . C102 6_556 1.406(5) yes
C101 . C102 . 1.406(5) yes
C102 . C103 . 1.406(8) yes
C102 . C105 . 1.49(2) yes
C103 . H1031 . 0.950 no
C105 . H1051 . 0.950 no
C105 . H1052 . 0.950 no
C106 . C107 . 1.543(7) yes
C106 . C108 . 1.538(7) yes
C106 . C109 . 1.546(7) yes
C107 . H1071 . 0.950 no
C107 . H1072 . 0.950 no
C107 . H1073 . 0.950 no
C108 . H1081 . 0.950 no
C108 . H1082 . 0.950 no
C108 . H1083 . 0.950 no
C109 . H1091 . 0.950 no
C109 . H1092 . 0.950 no
C109 . H1093 . 0.950 no
C110 . C111 . 1.545(7) yes
C110 . C112 . 1.543(7) yes
C110 . C113 . 1.542(7) yes
C111 . H1111 . 0.950 no
C111 . H1112 . 0.950 no
C111 . H1113 . 0.950 no
C112 . H1121 . 0.950 no
C112 . H1122 . 0.950 no
C112 . H1123 . 0.950 no
C113 . H1131 . 0.950 no
C113 . H1132 . 0.950 no
C113 . H1133 . 0.950 no
C114 . C115 . 1.376(8) yes
C114 . H1141 . 0.950 no
C115 . H1151 . 0.950 no
C126 . C127 . 1.397(6) yes
C126 . H1261 . 0.950 no
C127 . C128 . 1.383(6) yes
C127 . C131 . 1.495(6) yes
C128 . C129 . 1.376(6) yes
C128 . H1281 . 0.950 no
C129 . C130 . 1.399(6) yes
C129 . C132 . 1.504(6) yes
C130 . H1301 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 6_556 Ir1 . P1 . 163.55(10) yes
P1 6_556 Ir1 . N1 . 98.22(5) yes
P1 . Ir1 . N1 . 98.22(5) yes
P1 6_556 Ir1 . C1 . 81.78(5) yes
P1 . Ir1 . C1 . 81.78(5) yes
N1 . Ir1 . C1 . 179.994 yes
P101 6_556 Ir1 . P101 . 160.0(3) yes
P101 6_556 Ir1 . N101 . 99.99(17) yes
P101 . Ir1 . N101 . 99.99(17) yes
P101 6_556 Ir1 . C101 . 80.01(17) yes
P101 . Ir1 . C101 . 80.01(17) yes
N101 . Ir1 . C101 . 179.994 yes
Ir1 . P1 . C5 . 100.7(2) yes
Ir1 . P1 . C6 . 113.98(13) yes
C5 . P1 . C6 . 105.5(3) yes
Ir1 . P1 . C10 . 115.38(13) yes
C5 . P1 . C10 . 105.1(3) yes
C6 . P1 . C10 . 114.21(18) yes
Ir1 . P101 . C105 . 100.8(7) yes
Ir1 . P101 . C106 . 117.6(4) yes
C105 . P101 . C106 . 105.1(7) yes
Ir1 . P101 . C110 . 113.6(4) yes
C105 . P101 . C110 . 103.9(7) yes
C106 . P101 . C110 . 113.5(6) yes
Ir1 . N1 . C14 6_556 121.77(5) yes
Ir1 . N1 . C14 . 121.77(5) yes
C14 6_556 N1 . C14 . 116.46(9) yes
Ir1 . N101 . C114 6_556 121.75(5) yes
Ir1 . N101 . C114 . 121.75(5) yes
C114 6_556 N101 . C114 . 116.49(10) yes
Ir1 . C1 . C2 6_556 120.57(5) yes
Ir1 . C1 . C2 . 120.57(5) yes
C2 6_556 C1 . C2 . 118.85(9) yes
C1 . C2 . C3 . 119.47(8) yes
C1 . C2 . C5 . 118.7(3) yes
C3 . C2 . C5 . 121.8(3) yes
C2 . C3 . C4 . 121.98(8) yes
C2 . C3 . H31 . 118.6 no
C4 . C3 . H31 . 119.4 no
C3 . C4 . C3 6_556 118.25(9) yes
C3 . C4 . H41 . 120.9 no
C3 6_556 C4 . H41 . 120.9 no
C115 6_556 C4 . C115 . 122.60(10) yes
C115 6_556 C4 . H42 . 118.7 no
C115 . C4 . H42 . 118.7 no
C2 . C5 . P1 . 108.4(4) yes
C2 . C5 . H51 . 110.3 no
P1 . C5 . H51 . 110.5 no
C2 . C5 . H52 . 109.2 no
P1 . C5 . H52 . 108.9 no
H51 . C5 . H52 . 109.5 no
P1 . C6 . C7 . 111.12(6) yes
P1 . C6 . C8 . 111.27(6) yes
C7 . C6 . C8 . 107.71(7) yes
P1 . C6 . C9 . 111.14(6) yes
C7 . C6 . C9 . 107.73(7) yes
C8 . C6 . C9 . 107.70(7) yes
C6 . C7 . H71 . 109.4 no
C6 . C7 . H72 . 109.2 no
H71 . C7 . H72 . 109.5 no
C6 . C7 . H73 . 109.7 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C6 . C8 . H81 . 109.1 no
C6 . C8 . H82 . 109.9 no
H81 . C8 . H82 . 109.5 no
C6 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C6 . C9 . H91 . 109.1 no
C6 . C9 . H92 . 109.3 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 110.0 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
P1 . C10 . C11 . 111.26(6) yes
P1 . C10 . C12 . 111.06(6) yes
C11 . C10 . C12 . 107.71(7) yes
P1 . C10 . C13 . 111.21(6) yes
C11 . C10 . C13 . 107.71(7) yes
C12 . C10 . C13 . 107.71(7) yes
C10 . C11 . H111 . 109.4 no
C10 . C11 . H112 . 109.2 no
H111 . C11 . H112 . 109.5 no
C10 . C11 . H113 . 109.8 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C10 . C12 . H121 . 108.7 no
C10 . C12 . H122 . 109.7 no
H121 . C12 . H122 . 109.5 no
C10 . C12 . H123 . 110.0 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
C10 . C13 . H131 . 109.4 no
C10 . C13 . H132 . 109.5 no
H131 . C13 . H132 . 109.5 no
C10 . C13 . H133 . 109.4 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N1 . C14 . C15 . 124.52(8) yes
N1 . C14 . H141 . 117.2 no
C15 . C14 . H141 . 118.3 no
C14 . C15 . C16 . 115.93(8) yes
C14 . C15 . H151 . 122.1 no
C16 . C15 . H151 . 122.0 no
C15 . C16 . C15 6_556 122.58(9) yes
C15 . C16 . H161 . 118.7 no
C15 6_556 C16 . H161 . 118.7 no
C103 6_556 C16 . C103 . 118.20(10) yes
C103 6_556 C16 . H162 . 120.9 no
C103 . C16 . H162 . 120.9 no
C18 . C17 . C22 . 115.1(4) yes
C18 . C17 . B1 . 121.1(3) yes
C22 . C17 . B1 . 123.4(3) yes
C17 . C18 . C19 . 123.0(4) yes
C17 . C18 . H181 . 118.4 no
C19 . C18 . H181 . 118.6 no
C18 . C19 . C20 . 120.4(4) yes
C18 . C19 . C23 . 118.1(3) yes
C20 . C19 . C23 . 121.5(3) yes
C19 . C20 . C21 . 117.7(4) yes
C19 . C20 . H201 . 121.4 no
C21 . C20 . H201 . 121.0 no
C20 . C21 . C22 . 121.6(4) yes
C20 . C21 . C24 . 118.8(3) yes
C22 . C21 . C24 . 119.5(3) yes
C17 . C22 . C21 . 122.1(4) yes
C17 . C22 . H221 . 119.0 no
C21 . C22 . H221 . 118.9 no
C19 . C23 . F37 . 112.66(9) yes
C19 . C23 . F36 . 112.80(9) yes
F37 . C23 . F36 . 106.01(9) yes
C19 . C23 . F34 . 112.70(9) yes
F37 . C23 . F34 . 106.22(9) yes
F36 . C23 . F34 . 105.88(9) yes
C21 . C24 . F47 . 112.80(9) yes
C21 . C24 . F45 . 112.75(9) yes
F47 . C24 . F45 . 105.94(9) yes
C21 . C24 . F46 . 112.70(9) yes
F47 . C24 . F46 . 106.06(9) yes
F45 . C24 . F46 . 106.01(9) yes
C26 . C25 . C30 . 116.61(6) yes
C26 . C25 . B1 . 121.0(2) yes
C30 . C25 . B1 . 121.9(2) yes
C126 . C25 . C130 . 116.58(7) yes
C126 . C25 . B1 . 119.5(4) yes
C130 . C25 . B1 . 123.7(4) yes
C25 . C26 . C27 . 121.49(6) yes
C25 . C26 . H261 . 119.1 no
C27 . C26 . H261 . 119.4 no
C26 . C27 . C28 . 120.93(6) yes
C26 . C27 . C31 . 116.6(3) yes
C28 . C27 . C31 . 122.5(3) yes
C27 . C28 . C29 . 118.52(6) yes
C27 . C28 . H281 . 120.8 no
C29 . C28 . H281 . 120.6 no
C28 . C29 . C30 . 120.93(6) yes
C28 . C29 . C32 . 121.8(3) yes
C30 . C29 . C32 . 117.2(3) yes
C25 . C30 . C29 . 121.48(6) yes
C25 . C30 . H301 . 118.9 no
C29 . C30 . H301 . 119.6 no
C27 . C31 . F57 . 112.76(6) yes
C27 . C31 . F58 . 112.75(6) yes
F57 . C31 . F58 . 106.00(7) yes
C27 . C31 . F56 . 112.76(6) yes
F57 . C31 . F56 . 106.00(7) yes
F58 . C31 . F56 . 105.99(7) yes
C29 . C32 . F60 . 112.74(6) yes
C29 . C32 . F61 . 112.79(6) yes
F60 . C32 . F61 . 105.97(7) yes
C29 . C32 . F62 . 112.74(6) yes
F60 . C32 . F62 . 106.03(7) yes
F61 . C32 . F62 . 105.97(7) yes
Ir1 . C101 . C102 6_556 120.57(5) yes
Ir1 . C101 . C102 . 120.57(5) yes
C102 6_556 C101 . C102 . 118.87(10) yes
C101 . C102 . C103 . 119.47(8) yes
C101 . C102 . C105 . 119.1(8) yes
C103 . C102 . C105 . 121.2(8) yes
C102 . C103 . C16 . 121.99(8) yes
C102 . C103 . H1031 . 118.6 no
C16 . C103 . H1031 . 119.2 no
C102 . C105 . P101 . 108.2(12) yes
C102 . C105 . H1051 . 112.4 no
P101 . C105 . H1051 . 110.0 no
C102 . C105 . H1052 . 107.4 no
P101 . C105 . H1052 . 109.3 no
H1051 . C105 . H1052 . 109.5 no
P101 . C106 . C107 . 111.19(7) yes
P101 . C106 . C108 . 111.16(7) yes
C107 . C106 . C108 . 107.71(7) yes
P101 . C106 . C109 . 111.19(7) yes
C107 . C106 . C109 . 107.71(7) yes
C108 . C106 . C109 . 107.71(7) yes
C106 . C107 . H1071 . 109.5 no
C106 . C107 . H1072 . 110.2 no
H1071 . C107 . H1072 . 109.5 no
C106 . C107 . H1073 . 108.7 no
H1071 . C107 . H1073 . 109.5 no
H1072 . C107 . H1073 . 109.5 no
C106 . C108 . H1081 . 108.1 no
C106 . C108 . H1082 . 109.8 no
H1081 . C108 . H1082 . 109.5 no
C106 . C108 . H1083 . 110.5 no
H1081 . C108 . H1083 . 109.5 no
H1082 . C108 . H1083 . 109.5 no
C106 . C109 . H1091 . 109.9 no
C106 . C109 . H1092 . 109.0 no
H1091 . C109 . H1092 . 109.5 no
C106 . C109 . H1093 . 109.4 no
H1091 . C109 . H1093 . 109.5 no
H1092 . C109 . H1093 . 109.5 no
P101 . C110 . C111 . 111.17(7) yes
P101 . C110 . C112 . 111.19(7) yes
C111 . C110 . C112 . 107.71(7) yes
P101 . C110 . C113 . 111.18(7) yes
C111 . C110 . C113 . 107.70(7) yes
C112 . C110 . C113 . 107.71(7) yes
C110 . C111 . H1111 . 108.9 no
C110 . C111 . H1112 . 108.6 no
H1111 . C111 . H1112 . 109.5 no
C110 . C111 . H1113 . 110.9 no
H1111 . C111 . H1113 . 109.5 no
H1112 . C111 . H1113 . 109.5 no
C110 . C112 . H1121 . 108.4 no
C110 . C112 . H1122 . 108.2 no
H1121 . C112 . H1122 . 109.5 no
C110 . C112 . H1123 . 111.7 no
H1121 . C112 . H1123 . 109.5 no
H1122 . C112 . H1123 . 109.5 no
C110 . C113 . H1131 . 110.3 no
C110 . C113 . H1132 . 110.7 no
H1131 . C113 . H1132 . 109.5 no
C110 . C113 . H1133 . 107.5 no
H1131 . C113 . H1133 . 109.5 no
H1132 . C113 . H1133 . 109.5 no
N101 . C114 . C115 . 124.52(8) yes
N101 . C114 . H1141 . 117.2 no
C115 . C114 . H1141 . 118.3 no
C114 . C115 . C4 . 115.92(8) yes
C114 . C115 . H1151 . 122.1 no
C4 . C115 . H1151 . 122.0 no
C25 . C126 . C127 . 121.46(7) yes
C25 . C126 . H1261 . 118.3 no
C127 . C126 . H1261 . 120.1 no
C126 . C127 . C128 . 120.93(7) yes
C126 . C127 . C131 . 122.6(7) yes
C128 . C127 . C131 . 115.8(7) yes
C127 . C128 . C129 . 118.51(7) yes
C127 . C128 . H1281 . 120.0 no
C129 . C128 . H1281 . 121.3 no
C128 . C129 . C130 . 120.91(7) yes
C128 . C129 . C132 . 120.0(8) yes
C130 . C129 . C132 . 119.0(8) yes
C25 . C130 . C129 . 121.45(7) yes
C25 . C130 . H1301 . 119.6 no
C129 . C130 . H1301 . 119.0 no
C127 . C131 . F157 . 112.75(6) yes
C127 . C131 . F156 . 112.76(6) yes
F157 . C131 . F156 . 106.00(7) yes
C127 . C131 . F158 . 112.75(6) yes
F157 . C131 . F158 . 106.01(7) yes
F156 . C131 . F158 . 105.98(7) yes
C129 . C132 . F162 . 112.76(6) yes
C129 . C132 . F160 . 112.76(6) yes
F162 . C132 . F160 . 106.00(7) yes
C129 . C132 . F161 . 112.76(6) yes
F162 . C132 . F161 . 106.00(7) yes
F160 . C132 . F161 . 105.98(7) yes
C25 . B1 . C25 8_666 102.7(4) yes
C25 . B1 . C17 . 112.99(18) yes
C25 8_666 B1 . C17 . 111.98(18) yes
C25 . B1 . C17 8_666 111.98(18) yes
C25 8_666 B1 . C17 8_666 112.99(18) yes
C17 . B1 . C17 8_666 104.5(4) yes

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
C1 Ir1 P1 C5 -24.6(2) . . . . no
C1 Ir1 P1 C6 87.86(16) . . . . no
C1 Ir1 P1 C10 -137.10(16) . . . . no
P1 Ir1 N1 C14 -103.1(3) . . . . no
P1 Ir1 C1 C2 17.5(3) . . . . no
N1 Ir1 P1 C10 42.90(16) . . . . no
N1 Ir1 P1 C5 155.4(2) . . . . no
N1 Ir1 P1 C6 -92.14(16) . . . . no
C6 P1 C5 C2 -87.8(5) . . . . no
Ir1 P1 C6 C8 173.6(3) . . . . no
C10 P1 C5 C2 151.2(4) . . . . no
Ir1 P1 C6 C7 -66.4(4) . . . . no
Ir1 P1 C5 C2 31.0(5) . . . . no
C5 P1 C6 C9 163.2(4) . . . . no
C10 P1 C6 C7 158.0(4) . . . . no
C10 P1 C6 C8 38.0(4) . . . . no
C10 P1 C6 C9 -82.0(4) . . . . no
Ir1 P1 C10 C11 159.0(3) . . . . no
Ir1 P1 C10 C12 39.0(4) . . . . no
Ir1 P1 C10 C13 -81.0(3) . . . . no
C5 P1 C10 C11 49.0(4) . . . . no
C5 P1 C10 C12 -71.0(4) . . . . no
C5 P1 C10 C13 169.1(4) . . . . no
C6 P1 C10 C11 -66.1(4) . . . . no
C6 P1 C10 C12 173.9(3) . . . . no
Ir1 P1 C6 C9 53.6(4) . . . . no
C5 P1 C6 C7 43.2(5) . . . . no
C5 P1 C6 C8 -76.8(4) . . . . no
C6 P1 C10 C13 54.0(4) . . . . no
B1 C17 C18 C19 174.5(4) . . . . no
C18 C17 C22 C21 0.4(6) . . . . no
C22 C17 C18 C19 1.2(7) . . . . no
C18 C17 B1 C25 151.7(4) . . . . no
B1 C17 C22 C21 -172.7(4) . . . . no
C22 C17 B1 C25 -35.6(5) . . . . no
C17 C18 C19 C23 176.7(4) . . . . no
C17 C18 C19 C20 -2.2(7) . . . . no
C18 C19 C20 C21 1.6(7) . . . . no
C18 C19 C23 F34 67.8(5) . . . . no
C18 C19 C23 F36 -52.1(5) . . . . no
C18 C19 C23 F37 -172.0(4) . . . . no
C20 C19 C23 F34 -113.3(4) . . . . no
C20 C19 C23 F36 126.9(4) . . . . no
C20 C19 C23 F37 7.0(5) . . . . no
C23 C19 C20 C21 -177.4(4) . . . . no
C19 C20 C21 C22 0.0(7) . . . . no
C19 C20 C21 C24 -179.4(4) . . . . no
C24 C21 C22 C17 178.5(4) . . . . no
C20 C21 C24 F45 100.6(4) . . . . no
C20 C21 C22 C17 -1.0(7) . . . . no
C20 C21 C24 F47 -19.4(5) . . . . no
C22 C21 C24 F45 -78.8(4) . . . . no
C20 C21 C24 F46 -139.5(4) . . . . no
C22 C21 C24 F47 161.2(4) . . . . no
C22 C21 C24 F46 41.1(5) . . . . no
C26 C25 C30 C29 -0.4(14) . . . . no
B1 C25 C30 C29 -172.7(7) . . . . no
C26 C25 B1 C17 150.2(6) . . . . no
C30 C25 B1 C17 -37.9(7) . . . . no
B1 C25 C26 C27 173.9(7) . . . . no
C30 C25 C26 C27 1.5(13) . . . . no
C25 C26 C27 C31 178.9(7) . . . . no
C25 C26 C27 C28 -2.3(15) . . . . no
C26 C27 C31 F56 -55.7(8) . . . . no
C26 C27 C28 C29 1.9(17) . . . . no
C31 C27 C28 C29 -179.4(8) . . . . no
C28 C27 C31 F56 125.6(9) . . . . no
C28 C27 C31 F57 -114.4(9) . . . . no
C28 C27 C31 F58 5.6(10) . . . . no
C26 C27 C31 F57 64.3(8) . . . . no
C26 C27 C31 F58 -175.7(7) . . . . no
C27 C28 C29 C30 -0.8(18) . . . . no
C27 C28 C29 C32 176.5(9) . . . . no
C28 C29 C30 C25 0.1(16) . . . . no
C28 C29 C32 F61 126.6(10) . . . . no
C28 C29 C32 F62 6.6(11) . . . . no
C30 C29 C32 F60 63.9(10) . . . . no
C30 C29 C32 F61 -56.0(10) . . . . no
C30 C29 C32 F62 -176.0(8) . . . . no
C32 C29 C30 C25 -177.3(8) . . . . no
C28 C29 C32 F60 -113.4(11) . . . . no
Ir1 N1 C14 C15 -178.9(4) . . . . no
Ir1 C1 C2 C3 179.7(6) . . . . no
Ir1 C1 C2 C5 -0.4(7) . . . . no
C1 C2 C3 C4 0.6(12) . . . . no
C5 C2 C3 C4 -179.3(7) . . . . no
C1 C2 C5 P1 -22.8(7) . . . . no
C3 C2 C5 P1 157.1(7) . . . . no
N1 C14 C15 C16 -2.2(8) . . . . no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_AW_F_077_f
_database_code_depnum_ccdc_archive 'CCDC 1935785'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;University of North Carolina at Chapel Hill
United States of America
;
_audit_update_record             
;
2019-06-21 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2019-03-20
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'AW_F_077 in P212121 #19'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   13.3252(3)
_cell_length_b                   13.3891(3)
_cell_length_c                   37.2399(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6644.1(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -4.7710 6.5667 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C67 H65 B1 F24 Ir1 N1 P2 
# Dc =      1.60 Fooo =   3208.00 Mu =     53.22 M =   1605.19
# Found Formula = C67 H65 B1 F24 Ir1 N1 P2 
# Dc =      1.60 FOOO =   3208.00 Mu =     53.22 M =   1605.19

_chemical_formula_sum            'C67 H65 B1 F24 Ir1 N1 P2'
_chemical_formula_moiety         'C67 H65 B1 F24 Ir1 N1 P2'
_chemical_compound_source        ?
_chemical_formula_weight         1605.19


_cell_measurement_reflns_used    9074
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.064
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.124

_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3208.000
_exptl_absorpt_coefficient_mu    5.322

# Sheldrick geometric approximatio 0.65 0.71 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.71
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            61902
_reflns_number_total             12538
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 12538 
# Number of reflections with Friedels Law is 6961 
# Theoretical number of reflections is about 6316 


_diffrn_reflns_theta_min         2.373
_diffrn_reflns_theta_max         70.130
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        70.130
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              45

_oxford_diffrn_Wilson_B_factor   1.73
_oxford_diffrn_Wilson_scale      362.13

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.57
_refine_diff_density_max         0.72


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12482
_refine_ls_number_restraints     244
_refine_ls_number_parameters     1017
_oxford_refine_ls_R_factor_ref   0.0451
_refine_ls_wR_factor_ref         0.1021
_refine_ls_goodness_of_fit_ref   0.9984
_refine_ls_shift/su_max          0.0463108
_refine_ls_shift/su_mean         0.0023989


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12482
_refine_ls_R_factor_all          0.0451
_refine_ls_wR_factor_all         0.1021

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11813
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_gt          0.1003

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +23.63P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.157305(17) 0.515707(17) 0.627562(6) 0.0195 1.0000 Uani . . . . . .
P1 P 0.07385(12) 0.45215(13) 0.57638(4) 0.0248 1.0000 Uani . . . . . .
P2 P 0.29193(12) 0.55617(12) 0.66542(4) 0.0244 1.0000 Uani . . . . . .
F1 F 0.6326(11) 0.6132(9) 0.7857(3) 0.0428 0.391(9) Uani D U P 1 1 .
F2 F 0.7706(8) 0.5372(13) 0.7941(3) 0.0662 0.391(9) Uani D U P 1 1 .
F3 F 0.6435(12) 0.4570(8) 0.7739(2) 0.0722 0.391(9) Uani D U P 1 1 .
F4 F 0.7142(10) 0.5056(6) 0.9555(2) 0.0491 0.65(3) Uani D U P 1 3 .
F5 F 0.8169(5) 0.4238(10) 0.92311(19) 0.0659 0.65(3) Uani D U P 1 3 .
F6 F 0.6918(6) 0.3498(7) 0.9461(2) 0.0597 0.65(3) Uani D U P 1 3 .
F7 F 0.3926(8) 0.9248(5) 0.95500(13) 0.0653 0.644(13) Uani D U P 1 5 .
F8 F 0.4868(6) 0.8030(8) 0.96867(18) 0.0649 0.644(13) Uani D U P 1 5 .
F9 F 0.3295(6) 0.7954(6) 0.97921(16) 0.0576 0.644(13) Uani D U P 1 5 .
F10 F 0.4276(3) 0.8561(4) 0.80272(12) 0.0516 1.0000 Uani . . . . . .
F11 F 0.3187(4) 0.9497(3) 0.82844(11) 0.0477 1.0000 Uani . . . . . .
F12 F 0.2724(3) 0.8175(3) 0.80046(12) 0.0409 1.0000 Uani . . . . . .
F13 F 0.4416(3) 0.1843(3) 0.95819(12) 0.0413 1.0000 Uani . . . . . .
F14 F 0.3015(3) 0.1445(3) 0.98310(12) 0.0451 1.0000 Uani . . . . . .
F15 F 0.3210(3) 0.1265(3) 0.92618(11) 0.0405 1.0000 Uani . . . . . .
F16 F 0.1183(4) 0.4569(7) 1.01629(14) 0.0459 0.719(16) Uani D U P 1 7 .
F17 F 0.0940(6) 0.5653(5) 0.9751(2) 0.0733 0.719(16) Uani D U P 1 7 .
F18 F 0.0227(4) 0.4232(7) 0.9724(2) 0.0599 0.719(16) Uani D . P 1 7 .
F19 F 0.0240(5) 0.5965(11) 0.8068(8) 0.0588 0.205(16) Uani D U P 1 9 .
F20 F -0.0327(7) 0.4519(15) 0.7970(6) 0.0527 0.205(16) Uani D U P 1 9 .
F21 F -0.0130(8) 0.501(2) 0.8507(3) 0.0426 0.205(16) Uani D U P 1 9 .
F22 F 0.2343(4) 0.2570(4) 0.74432(12) 0.0560 1.0000 Uani . . . . . .
F23 F 0.3851(4) 0.2976(3) 0.75520(11) 0.0480 1.0000 Uani . . . . . .
F24 F 0.3148(3) 0.1891(3) 0.78843(10) 0.0390 1.0000 Uani . . . . . .
F101 F 0.6338(7) 0.5870(7) 0.7804(2) 0.0526 0.609(9) Uani D U P 1 2 .
F102 F 0.7723(5) 0.5966(6) 0.8092(2) 0.0541 0.609(9) Uani D U P 1 2 .
F103 F 0.7283(8) 0.4618(6) 0.7841(2) 0.0739 0.609(9) Uani D U P 1 2 .
F104 F 0.7546(16) 0.5117(6) 0.9469(4) 0.0586 0.35(3) Uani D U P 1 4 .
F105 F 0.8072(10) 0.3836(18) 0.91948(16) 0.0554 0.35(3) Uani D U P 1 4 .
F106 F 0.6775(7) 0.3748(15) 0.9531(3) 0.0540 0.35(3) Uani D U P 1 4 .
F107 F 0.3341(12) 0.9121(9) 0.9580(2) 0.0542 0.356(13) Uani D U P 1 6 .
F108 F 0.4865(8) 0.8648(12) 0.9588(2) 0.0778 0.356(13) Uani D U P 1 6 .
F109 F 0.3756(12) 0.7736(6) 0.9818(2) 0.0542 0.356(13) Uani D U P 1 6 .
F116 F 0.0880(11) 0.4188(10) 1.0101(4) 0.0599 0.281(16) Uani D U P 1 8 .
F117 F 0.1261(9) 0.5638(8) 0.9915(6) 0.0588 0.281(16) Uani D U P 1 8 .
F118 F 0.0259(8) 0.4719(17) 0.9619(3) 0.0712 0.281(16) Uani D . P 1 8 .
F119 F 0.0097(3) 0.5624(6) 0.7905(2) 0.0534 0.795(16) Uani D U P 1 10 .
F120 F -0.0378(3) 0.4216(4) 0.8114(2) 0.0454 0.795(16) Uani D U P 1 10 .
F121 F -0.0028(3) 0.5414(6) 0.84727(17) 0.0581 0.795(16) Uani D U P 1 10 .
N1 N 0.0588(4) 0.4556(4) 0.66946(13) 0.0252 1.0000 Uani . . . . . .
C1 C 0.2451(4) 0.3931(4) 0.61964(18) 0.0273 1.0000 Uani . . . . . .
C2 C 0.2419(5) 0.3425(5) 0.5869(2) 0.0322 1.0000 Uani . . . . . .
C3 C 0.3009(5) 0.2558(5) 0.5825(2) 0.0407 1.0000 Uani . . . . . .
C4 C 0.3642(5) 0.2234(5) 0.6096(2) 0.0420 1.0000 Uani . . . . . .
C5 C 0.3698(5) 0.2769(5) 0.6415(2) 0.0367 1.0000 Uani . . . . . .
C6 C 0.3125(4) 0.3621(5) 0.64614(19) 0.0286 1.0000 Uani . . . . . .
C7 C 0.1797(5) 0.3830(5) 0.55717(18) 0.0321 1.0000 Uani . . . . . .
C8 C 0.3278(5) 0.4289(4) 0.67873(18) 0.0291 1.0000 Uani . . . . . .
C9 C 0.0386(5) 0.5456(5) 0.54090(16) 0.0336 1.0000 Uani . . . . . .
C10 C 0.0439(6) 0.5027(7) 0.50237(17) 0.0468 1.0000 Uani . . . . . .
C11 C -0.0683(6) 0.5856(6) 0.54727(19) 0.0411 1.0000 Uani . . . . . .
C12 C 0.1122(6) 0.6329(6) 0.54242(19) 0.0384 1.0000 Uani . . . . . .
C13 C -0.0274(5) 0.3531(6) 0.58113(19) 0.0341 1.0000 Uani . . . . . .
C14 C -0.1136(5) 0.3895(6) 0.6045(2) 0.0405 1.0000 Uani . . . . . .
C15 C -0.0692(6) 0.3178(7) 0.5447(2) 0.0456 1.0000 Uani . . . . . .
C16 C 0.0201(6) 0.2623(5) 0.5995(2) 0.0383 1.0000 Uani . . . . . .
C17 C 0.4013(5) 0.6105(5) 0.63999(19) 0.0323 1.0000 Uani . . . . . .
C18 C 0.4350(5) 0.5358(5) 0.6112(2) 0.0375 1.0000 Uani . . . . . .
C19 C 0.3699(5) 0.7080(5) 0.6212(2) 0.0356 1.0000 Uani . . . . . .
C20 C 0.4925(5) 0.6328(6) 0.6639(2) 0.0396 1.0000 Uani . . . . . .
C21 C 0.2762(6) 0.6237(6) 0.70948(18) 0.0350 1.0000 Uani . . . . . .
C22 C 0.2738(6) 0.7369(6) 0.7044(2) 0.0413 1.0000 Uani . . . . . .
C23 C 0.3577(6) 0.5954(6) 0.7373(2) 0.0467 1.0000 Uani . . . . . .
C24 C 0.1752(5) 0.5927(6) 0.72576(18) 0.0395 1.0000 Uani . . . . . .
C25 C 0.0748(5) 0.3684(5) 0.68598(17) 0.0280 1.0000 Uani . . . . . .
C26 C 0.0144(5) 0.3310(6) 0.71280(19) 0.0377 1.0000 Uani . . . . . .
C27 C -0.0662(5) 0.3885(6) 0.72335(18) 0.0385 1.0000 Uani . . . . . .
C28 C -0.0858(4) 0.4781(6) 0.70685(16) 0.0342 1.0000 Uani . . . . . .
C29 C -0.0234(4) 0.5099(5) 0.67896(14) 0.0283 1.0000 Uani . . . . . .
C30 C -0.0439(5) 0.6012(5) 0.65828(16) 0.0271 1.0000 Uani . . . . . .
C31 C -0.1430(5) 0.6353(6) 0.65393(17) 0.0353 1.0000 Uani . . . . . .
C32 C -0.1617(6) 0.7211(6) 0.63476(18) 0.0428 1.0000 Uani . . . . . .
C33 C -0.0854(6) 0.7766(6) 0.61958(18) 0.0411 1.0000 Uani . . . . . .
C34 C 0.0135(5) 0.7434(5) 0.62310(18) 0.0341 1.0000 Uani . . . . . .
C35 C 0.0321(5) 0.6556(5) 0.64204(17) 0.0300 1.0000 Uani . . . . . .
C36 C 0.4907(4) 0.4868(4) 0.87342(15) 0.0214 1.0000 Uani . . . . . .
C37 C 0.5370(5) 0.5068(5) 0.84059(15) 0.0268 1.0000 Uani . . . . . .
C38 C 0.6403(4) 0.5049(4) 0.83617(13) 0.0317 1.0000 Uani D U . . . .
C39 C 0.7024(4) 0.4802(5) 0.86455(18) 0.0332 1.0000 Uani . . . . . .
C40 C 0.6588(4) 0.4581(4) 0.89775(13) 0.0277 1.0000 Uani D . . . . .
C41 C 0.5558(4) 0.4628(4) 0.90159(16) 0.0236 1.0000 Uani . . . . . .
C42 C 0.6690(6) 0.5262(5) 0.79716(19) 0.0411 0.391(9) Uani D U P 1 1 .
C43 C 0.7231(3) 0.4358(3) 0.92973(9) 0.0432 1.0000 Uani D U . . . .
C44 C 0.3630(4) 0.6286(4) 0.88351(15) 0.0211 1.0000 Uani . . . . . .
C45 C 0.3779(5) 0.6783(5) 0.91619(16) 0.0221 1.0000 Uani . . . . . .
C46 C 0.3806(4) 0.7810(4) 0.91868(13) 0.0260 1.0000 Uani D . . . . .
C47 C 0.3683(4) 0.8411(5) 0.88868(17) 0.0245 1.0000 Uani . . . . . .
C48 C 0.3541(5) 0.7938(4) 0.85581(16) 0.0234 1.0000 Uani . . . . . .
C49 C 0.3510(5) 0.6904(4) 0.85333(15) 0.0233 1.0000 Uani . . . . . .
C50 C 0.3953(3) 0.8290(3) 0.95474(8) 0.0337 1.0000 Uani D . . . . .
C51 C 0.3439(5) 0.8540(4) 0.82203(16) 0.0283 1.0000 Uani . . . . . .
C52 C 0.3229(4) 0.4466(4) 0.91339(15) 0.0205 1.0000 Uani . . . . . .
C53 C 0.3512(5) 0.3483(4) 0.92124(14) 0.0217 1.0000 Uani . . . . . .
C54 C 0.3051(4) 0.2918(5) 0.94763(16) 0.0227 1.0000 Uani . . . . . .
C55 C 0.2264(5) 0.3308(5) 0.96780(16) 0.0247 1.0000 Uani . . . . . .
C56 C 0.1953(4) 0.4270(4) 0.96019(13) 0.0260 1.0000 Uani D . . . . .
C57 C 0.2424(4) 0.4836(5) 0.93369(14) 0.0222 1.0000 Uani . . . . . .
C58 C 0.3413(6) 0.1871(5) 0.95407(17) 0.0299 1.0000 Uani . . . . . .
C59 C 0.1104(2) 0.4682(3) 0.98187(9) 0.0418 1.0000 Uani D U . . . .
C60 C 0.3004(4) 0.4683(5) 0.84565(15) 0.0229 1.0000 Uani . . . . . .
C61 C 0.2006(4) 0.5020(4) 0.84290(14) 0.0224 1.0000 Uani . . . . . .
C62 C 0.1338(4) 0.4622(4) 0.81783(13) 0.0285 1.0000 Uani D . . . . .
C63 C 0.1634(5) 0.3900(4) 0.79400(15) 0.0273 1.0000 Uani . . . . . .
C64 C 0.2615(5) 0.3558(5) 0.79582(16) 0.0251 1.0000 Uani . . . . . .
C65 C 0.3288(5) 0.3943(4) 0.82135(14) 0.0225 1.0000 Uani . . . . . .
C66 C 0.0273(2) 0.4992(3) 0.81762(9) 0.0349 1.0000 Uani D . . . . .
C67 C 0.2974(5) 0.2745(5) 0.77134(17) 0.0310 1.0000 Uani . . . . . .
C142 C 0.6953(4) 0.5337(4) 0.80257(13) 0.0424 0.609(9) Uani D U P 1 2 .
B1 B 0.3698(4) 0.5066(5) 0.87930(15) 0.0212 1.0000 Uani . . . . . .
H31 H 0.2967 0.2197 0.5605 0.0523 1.0000 Uiso R . . . . .
H41 H 0.4039 0.1651 0.6065 0.0478 1.0000 Uiso R . . . . .
H51 H 0.4117 0.2547 0.6605 0.0445 1.0000 Uiso R . . . . .
H71 H 0.2191 0.4261 0.5426 0.0388 1.0000 Uiso R . . . . .
H72 H 0.1552 0.3292 0.5430 0.0388 1.0000 Uiso R . . . . .
H81 H 0.2864 0.4067 0.6979 0.0349 1.0000 Uiso R . . . . .
H82 H 0.3960 0.4277 0.6861 0.0349 1.0000 Uiso R . . . . .
H101 H 0.0256 0.5532 0.4856 0.0579 1.0000 Uiso R . . . . .
H102 H 0.1101 0.4803 0.4974 0.0579 1.0000 Uiso R . . . . .
H103 H -0.0015 0.4483 0.5004 0.0579 1.0000 Uiso R . . . . .
H111 H -0.0849 0.6329 0.5292 0.0465 1.0000 Uiso R . . . . .
H112 H -0.0721 0.6165 0.5702 0.0465 1.0000 Uiso R . . . . .
H113 H -0.1140 0.5313 0.5463 0.0465 1.0000 Uiso R . . . . .
H121 H 0.0952 0.6808 0.5246 0.0468 1.0000 Uiso R . . . . .
H122 H 0.1096 0.6633 0.5654 0.0468 1.0000 Uiso R . . . . .
H123 H 0.1780 0.6085 0.5381 0.0468 1.0000 Uiso R . . . . .
H141 H -0.1628 0.3385 0.6065 0.0489 1.0000 Uiso R . . . . .
H142 H -0.0890 0.4061 0.6277 0.0489 1.0000 Uiso R . . . . .
H143 H -0.1427 0.4470 0.5938 0.0489 1.0000 Uiso R . . . . .
H151 H -0.1191 0.2682 0.5484 0.0581 1.0000 Uiso R . . . . .
H152 H -0.0979 0.3734 0.5326 0.0581 1.0000 Uiso R . . . . .
H153 H -0.0163 0.2909 0.5306 0.0581 1.0000 Uiso R . . . . .
H161 H -0.0290 0.2114 0.6021 0.0472 1.0000 Uiso R . . . . .
H162 H 0.0453 0.2806 0.6224 0.0472 1.0000 Uiso R . . . . .
H163 H 0.0736 0.2382 0.5850 0.0472 1.0000 Uiso R . . . . .
H181 H 0.4896 0.5625 0.5979 0.0438 1.0000 Uiso R . . . . .
H182 H 0.4554 0.4759 0.6227 0.0438 1.0000 Uiso R . . . . .
H183 H 0.3808 0.5220 0.5954 0.0438 1.0000 Uiso R . . . . .
H191 H 0.4254 0.7349 0.6085 0.0463 1.0000 Uiso R . . . . .
H192 H 0.3477 0.7549 0.6387 0.0463 1.0000 Uiso R . . . . .
H193 H 0.3168 0.6943 0.6049 0.0463 1.0000 Uiso R . . . . .
H201 H 0.5447 0.6608 0.6498 0.0502 1.0000 Uiso R . . . . .
H202 H 0.4745 0.6783 0.6824 0.0502 1.0000 Uiso R . . . . .
H203 H 0.5149 0.5720 0.6743 0.0502 1.0000 Uiso R . . . . .
H221 H 0.2658 0.7683 0.7271 0.0500 1.0000 Uiso R . . . . .
H222 H 0.3349 0.7582 0.6937 0.0500 1.0000 Uiso R . . . . .
H223 H 0.2193 0.7545 0.6892 0.0500 1.0000 Uiso R . . . . .
H231 H 0.3461 0.6313 0.7589 0.0573 1.0000 Uiso R . . . . .
H232 H 0.3553 0.5257 0.7421 0.0573 1.0000 Uiso R . . . . .
H233 H 0.4220 0.6124 0.7281 0.0573 1.0000 Uiso R . . . . .
H241 H 0.1662 0.6260 0.7480 0.0444 1.0000 Uiso R . . . . .
H242 H 0.1746 0.5225 0.7296 0.0444 1.0000 Uiso R . . . . .
H243 H 0.1223 0.6104 0.7099 0.0444 1.0000 Uiso R . . . . .
H251 H 0.1311 0.3300 0.6785 0.0361 1.0000 Uiso R . . . . .
H261 H 0.0280 0.2679 0.7234 0.0443 1.0000 Uiso R . . . . .
H271 H -0.1083 0.3661 0.7423 0.0455 1.0000 Uiso R . . . . .
H281 H -0.1410 0.5182 0.7141 0.0400 1.0000 Uiso R . . . . .
H311 H -0.1971 0.5990 0.6642 0.0415 1.0000 Uiso R . . . . .
H321 H -0.2291 0.7428 0.6318 0.0502 1.0000 Uiso R . . . . .
H331 H -0.1002 0.8365 0.6069 0.0497 1.0000 Uiso R . . . . .
H341 H 0.0672 0.7795 0.6125 0.0404 1.0000 Uiso R . . . . .
H351 H 0.1000 0.6316 0.6443 0.0365 1.0000 Uiso R . . . . .
H371 H 0.4959 0.5222 0.8205 0.0331 1.0000 Uiso R . . . . .
H391 H 0.7732 0.4791 0.8616 0.0397 1.0000 Uiso R . . . . .
H411 H 0.5276 0.4488 0.9245 0.0293 1.0000 Uiso R . . . . .
H451 H 0.3866 0.6400 0.9374 0.0289 1.0000 Uiso R . . . . .
H471 H 0.3704 0.9118 0.8905 0.0309 1.0000 Uiso R . . . . .
H491 H 0.3405 0.6602 0.8305 0.0289 1.0000 Uiso R . . . . .
H531 H 0.4050 0.3198 0.9080 0.0274 1.0000 Uiso R . . . . .
H551 H 0.1953 0.2928 0.9862 0.0312 1.0000 Uiso R . . . . .
H571 H 0.2187 0.5492 0.9290 0.0272 1.0000 Uiso R . . . . .
H611 H 0.1781 0.5527 0.8589 0.0276 1.0000 Uiso R . . . . .
H631 H 0.1180 0.3640 0.7767 0.0327 1.0000 Uiso R . . . . .
H651 H 0.3955 0.3691 0.8222 0.0264 1.0000 Uiso R . . . . .
H1 H 0.228(6) 0.570(6) 0.602(2) 0.0500 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.057341(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . P1 . 2.3652(16) yes
Ir1 . P2 . 2.3449(16) yes
Ir1 . N1 . 2.192(5) yes
Ir1 . C1 . 2.038(6) yes
Ir1 . C35 . 2.565(6) yes
Ir1 . H351 . 1.837 no
Ir1 . H1 . 1.52(8) no
P1 . C7 . 1.833(6) yes
P1 . C9 . 1.879(7) yes
P1 . C13 . 1.901(7) yes
P2 . C8 . 1.838(6) yes
P2 . C17 . 1.884(7) yes
P2 . C21 . 1.885(7) yes
F1 . C42 . 1.332(9) yes
F2 . C42 . 1.367(8) yes
F3 . C42 . 1.313(9) yes
F4 . C43 . 1.344(7) yes
F5 . C43 . 1.284(8) yes
F6 . C43 . 1.369(8) yes
F7 . C50 . 1.283(7) yes
F8 . C50 . 1.370(7) yes
F9 . C50 . 1.342(7) yes
F10 . C51 . 1.328(8) yes
F11 . C51 . 1.346(7) yes
F12 . C51 . 1.338(8) yes
F13 . C58 . 1.345(9) yes
F14 . C58 . 1.332(7) yes
F15 . C58 . 1.346(7) yes
F16 . C59 . 1.295(6) yes
F17 . C59 . 1.342(7) yes
F18 . C59 . 1.362(6) yes
F19 . C66 . 1.364(10) yes
F20 . C66 . 1.277(10) yes
F21 . C66 . 1.343(10) yes
F22 . C67 . 1.332(8) yes
F23 . C67 . 1.350(8) yes
F24 . C67 . 1.329(8) yes
F101 . C142 . 1.365(8) yes
F102 . C142 . 1.351(7) yes
F103 . C142 . 1.263(7) yes
F104 . C43 . 1.272(9) yes
F105 . C43 . 1.374(9) yes
F106 . C43 . 1.340(9) yes
F107 . C50 . 1.386(9) yes
F108 . C50 . 1.315(9) yes
F109 . C50 . 1.278(9) yes
F116 . C59 . 1.277(9) yes
F117 . C59 . 1.345(9) yes
F118 . C59 . 1.350(9) yes
F119 . C66 . 1.337(6) yes
F120 . C66 . 1.374(6) yes
F121 . C66 . 1.303(6) yes
N1 . C25 . 1.338(8) yes
N1 . C29 . 1.361(8) yes
C1 . C2 . 1.395(10) yes
C1 . C6 . 1.397(9) yes
C2 . C3 . 1.412(10) yes
C2 . C7 . 1.486(10) yes
C3 . C4 . 1.387(11) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.389(11) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.383(9) yes
C5 . H51 . 0.950 no
C6 . C8 . 1.521(9) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.547(9) yes
C9 . C11 . 1.540(10) yes
C9 . C12 . 1.526(10) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . C14 . 1.521(9) yes
C13 . C15 . 1.540(10) yes
C13 . C16 . 1.531(10) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.534(10) yes
C17 . C19 . 1.539(9) yes
C17 . C20 . 1.536(9) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . C22 . 1.527(10) yes
C21 . C23 . 1.549(10) yes
C21 . C24 . 1.534(10) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . C26 . 1.377(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.379(11) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.373(11) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.397(8) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.470(9) yes
C30 . C31 . 1.407(9) yes
C30 . C35 . 1.386(10) yes
C31 . C32 . 1.375(10) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.380(12) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.397(10) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.393(9) yes
C34 . H341 . 0.950 no
C35 . H351 . 0.964 no
C36 . C37 . 1.395(8) yes
C36 . C41 . 1.399(8) yes
C36 . B1 . 1.647(7) yes
C37 . C38 . 1.387(8) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.382(8) yes
C38 . C42 . 1.529(7) yes
C38 . C39 . 1.382(8) yes
C38 . C142 . 1.500(6) yes
C39 . C40 . 1.398(8) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.381(8) yes
C40 . C43 . 1.497(5) yes
C41 . H411 . 0.950 no
C44 . C45 . 1.401(8) yes
C44 . C49 . 1.405(8) yes
C44 . B1 . 1.644(8) yes
C45 . C46 . 1.379(8) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.386(8) yes
C46 . C50 . 1.501(5) yes
C47 . C48 . 1.391(8) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.389(8) yes
C48 . C51 . 1.500(8) yes
C49 . H491 . 0.950 no
C52 . C53 . 1.400(8) yes
C52 . C57 . 1.403(8) yes
C52 . B1 . 1.626(8) yes
C53 . C54 . 1.384(8) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.391(8) yes
C54 . C58 . 1.502(9) yes
C55 . C56 . 1.382(8) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.394(8) yes
C56 . C59 . 1.496(5) yes
C57 . H571 . 0.950 no
C60 . C61 . 1.409(8) yes
C60 . C65 . 1.394(8) yes
C60 . B1 . 1.639(8) yes
C61 . C62 . 1.396(7) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.370(8) yes
C62 . C66 . 1.503(5) yes
C63 . C64 . 1.388(9) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.405(8) yes
C64 . C67 . 1.498(9) yes
C65 . H651 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Ir1 . P2 . 158.02(6) yes
P1 . Ir1 . N1 . 99.20(13) yes
P2 . Ir1 . N1 . 96.61(13) yes
P1 . Ir1 . C1 . 82.15(18) yes
P2 . Ir1 . C1 . 80.43(18) yes
N1 . Ir1 . C1 . 98.7(2) yes
P1 . Ir1 . C35 . 97.25(15) yes
P2 . Ir1 . C35 . 101.68(16) yes
N1 . Ir1 . C35 . 74.3(2) yes
C1 . Ir1 . C35 . 172.8(2) yes
P1 . Ir1 . H351 . 112.4 no
P2 . Ir1 . H351 . 85.4 no
N1 . Ir1 . H351 . 79.6 no
C1 . Ir1 . H351 . 165.4 no
C35 . Ir1 . H351 . 16.7 no
P1 . Ir1 . H1 . 87(3) no
P2 . Ir1 . H1 . 78(3) no
N1 . Ir1 . H1 . 172(3) no
C1 . Ir1 . H1 . 86(3) no
C35 . Ir1 . H1 . 101(3) no
H351 . Ir1 . H1 . 93.8 no
Ir1 . P1 . C7 . 97.7(2) yes
Ir1 . P1 . C9 . 116.4(2) yes
C7 . P1 . C9 . 104.7(3) yes
Ir1 . P1 . C13 . 120.7(2) yes
C7 . P1 . C13 . 103.3(3) yes
C9 . P1 . C13 . 110.7(3) yes
Ir1 . P2 . C8 . 98.4(2) yes
Ir1 . P2 . C17 . 112.3(2) yes
C8 . P2 . C17 . 107.0(3) yes
Ir1 . P2 . C21 . 123.3(2) yes
C8 . P2 . C21 . 103.8(3) yes
C17 . P2 . C21 . 109.8(3) yes
Ir1 . N1 . C25 . 123.5(4) yes
Ir1 . N1 . C29 . 118.1(4) yes
C25 . N1 . C29 . 118.4(6) yes
Ir1 . C1 . C2 . 120.0(5) yes
Ir1 . C1 . C6 . 120.4(5) yes
C2 . C1 . C6 . 119.5(6) yes
C1 . C2 . C3 . 119.0(7) yes
C1 . C2 . C7 . 119.4(6) yes
C3 . C2 . C7 . 121.5(7) yes
C2 . C3 . C4 . 120.7(7) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 119.6(6) yes
C3 . C4 . H41 . 120.4 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 120.2(7) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 119.3 no
C1 . C6 . C5 . 120.7(7) yes
C1 . C6 . C8 . 118.4(5) yes
C5 . C6 . C8 . 120.7(6) yes
C2 . C7 . P1 . 108.8(4) yes
C2 . C7 . H71 . 109.7 no
P1 . C7 . H71 . 109.9 no
C2 . C7 . H72 . 109.2 no
P1 . C7 . H72 . 109.6 no
H71 . C7 . H72 . 109.5 no
C6 . C8 . P2 . 107.2(4) yes
C6 . C8 . H81 . 109.8 no
P2 . C8 . H81 . 110.0 no
C6 . C8 . H82 . 110.3 no
P2 . C8 . H82 . 110.0 no
H81 . C8 . H82 . 109.5 no
P1 . C9 . C10 . 113.2(5) yes
P1 . C9 . C11 . 110.7(5) yes
C10 . C9 . C11 . 108.3(6) yes
P1 . C9 . C12 . 108.9(5) yes
C10 . C9 . C12 . 106.8(6) yes
C11 . C9 . C12 . 108.7(6) yes
C9 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 109.9 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.0 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . H111 . 109.8 no
C9 . C11 . H112 . 109.9 no
H111 . C11 . H112 . 109.5 no
C9 . C11 . H113 . 108.7 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C9 . C12 . H121 . 109.7 no
C9 . C12 . H122 . 109.8 no
H121 . C12 . H122 . 109.5 no
C9 . C12 . H123 . 108.9 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
P1 . C13 . C14 . 111.4(5) yes
P1 . C13 . C15 . 112.8(5) yes
C14 . C13 . C15 . 109.3(6) yes
P1 . C13 . C16 . 107.6(5) yes
C14 . C13 . C16 . 108.2(6) yes
C15 . C13 . C16 . 107.4(6) yes
C13 . C14 . H141 . 109.7 no
C13 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.1 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.9 no
C13 . C15 . H152 . 108.8 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 109.3 no
C13 . C16 . H162 . 109.9 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 109.1 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
P2 . C17 . C18 . 109.0(5) yes
P2 . C17 . C19 . 110.1(5) yes
C18 . C17 . C19 . 108.4(6) yes
P2 . C17 . C20 . 113.3(5) yes
C18 . C17 . C20 . 107.6(6) yes
C19 . C17 . C20 . 108.3(6) yes
C17 . C18 . H181 . 110.0 no
C17 . C18 . H182 . 108.5 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 109.8 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C17 . C19 . H191 . 109.6 no
C17 . C19 . H192 . 109.6 no
H191 . C19 . H192 . 109.5 no
C17 . C19 . H193 . 109.2 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C17 . C20 . H201 . 109.6 no
C17 . C20 . H202 . 110.3 no
H201 . C20 . H202 . 109.5 no
C17 . C20 . H203 . 108.5 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
P2 . C21 . C22 . 111.7(5) yes
P2 . C21 . C23 . 112.8(5) yes
C22 . C21 . C23 . 110.0(6) yes
P2 . C21 . C24 . 108.1(5) yes
C22 . C21 . C24 . 107.4(6) yes
C23 . C21 . C24 . 106.5(6) yes
C21 . C22 . H221 . 109.3 no
C21 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 109.7 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C21 . C23 . H231 . 109.2 no
C21 . C23 . H232 . 110.0 no
H231 . C23 . H232 . 109.5 no
C21 . C23 . H233 . 109.3 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C21 . C24 . H241 . 109.2 no
C21 . C24 . H242 . 109.5 no
H241 . C24 . H242 . 109.5 no
C21 . C24 . H243 . 109.7 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
N1 . C25 . C26 . 123.9(7) yes
N1 . C25 . H251 . 117.7 no
C26 . C25 . H251 . 118.5 no
C25 . C26 . C27 . 117.4(7) yes
C25 . C26 . H261 . 120.9 no
C27 . C26 . H261 . 121.7 no
C26 . C27 . C28 . 120.5(6) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 119.7 no
C27 . C28 . C29 . 119.1(7) yes
C27 . C28 . H281 . 120.9 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . N1 . 120.6(6) yes
C28 . C29 . C30 . 122.2(6) yes
N1 . C29 . C30 . 117.2(5) yes
C29 . C30 . C31 . 120.3(6) yes
C29 . C30 . C35 . 122.0(6) yes
C31 . C30 . C35 . 117.7(6) yes
C30 . C31 . C32 . 120.0(7) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 120.0 no
C31 . C32 . C33 . 122.0(7) yes
C31 . C32 . H321 . 119.0 no
C33 . C32 . H321 . 119.0 no
C32 . C33 . C34 . 118.9(7) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 120.7 no
C33 . C34 . C35 . 119.0(7) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 120.4 no
C34 . C35 . C30 . 122.2(6) yes
C34 . C35 . Ir1 . 128.7(5) yes
C30 . C35 . Ir1 . 100.6(4) yes
C34 . C35 . H351 . 119.6 no
C30 . C35 . H351 . 118.2 no
Ir1 . C35 . H351 . 33.3 no
C37 . C36 . C41 . 115.2(5) yes
C37 . C36 . B1 . 121.2(5) yes
C41 . C36 . B1 . 123.0(5) yes
C36 . C37 . C38 . 122.7(5) yes
C36 . C37 . H371 . 118.5 no
C38 . C37 . H371 . 118.8 no
C37 . C38 . C39 . 120.5(5) yes
C37 . C38 . C42 . 110.9(4) yes
C39 . C38 . C42 . 128.4(5) yes
C37 . C38 . C39 . 120.5(5) yes
C37 . C38 . C142 . 125.4(4) yes
C39 . C38 . C142 . 114.0(4) yes
C38 . C39 . C40 . 118.5(5) yes
C38 . C39 . H391 . 120.6 no
C40 . C39 . H391 . 120.9 no
C39 . C40 . C41 . 119.7(5) yes
C39 . C40 . C43 . 120.5(4) yes
C41 . C40 . C43 . 119.7(4) yes
C36 . C41 . C40 . 123.3(5) yes
C36 . C41 . H411 . 118.2 no
C40 . C41 . H411 . 118.5 no
C38 . C42 . F2 . 110.29(9) yes
C38 . C42 . F1 . 112.22(9) yes
F2 . C42 . F1 . 103.91(9) yes
C38 . C42 . F3 . 115.50(9) yes
F2 . C42 . F3 . 106.04(9) yes
F1 . C42 . F3 . 108.08(9) yes
C40 . C43 . F6 . 110.34(9) yes
C40 . C43 . F4 . 112.23(9) yes
F6 . C43 . F4 . 103.91(9) yes
C40 . C43 . F5 . 115.43(9) yes
F6 . C43 . F5 . 106.06(9) yes
F4 . C43 . F5 . 108.08(9) yes
C40 . C43 . F105 . 110.30(9) yes
C40 . C43 . F106 . 112.24(9) yes
F105 . C43 . F106 . 103.90(9) yes
C40 . C43 . F104 . 115.45(9) yes
F105 . C43 . F104 . 106.08(9) yes
F106 . C43 . F104 . 108.08(9) yes
C45 . C44 . C49 . 115.5(5) yes
C45 . C44 . B1 . 123.2(5) yes
C49 . C44 . B1 . 121.0(5) yes
C44 . C45 . C46 . 122.4(5) yes
C44 . C45 . H451 . 119.0 no
C46 . C45 . H451 . 118.6 no
C45 . C46 . C47 . 121.4(5) yes
C45 . C46 . C50 . 119.3(4) yes
C47 . C46 . C50 . 119.2(4) yes
C46 . C47 . C48 . 117.5(5) yes
C46 . C47 . H471 . 121.2 no
C48 . C47 . H471 . 121.3 no
C47 . C48 . C49 . 121.1(5) yes
C47 . C48 . C51 . 120.4(5) yes
C49 . C48 . C51 . 118.5(5) yes
C44 . C49 . C48 . 122.0(5) yes
C44 . C49 . H491 . 118.8 no
C48 . C49 . H491 . 119.1 no
C46 . C50 . F8 . 110.27(9) yes
C46 . C50 . F9 . 112.25(9) yes
F8 . C50 . F9 . 103.85(9) yes
C46 . C50 . F7 . 115.49(9) yes
F8 . C50 . F7 . 106.00(9) yes
F9 . C50 . F7 . 108.17(9) yes
C46 . C50 . F107 . 110.24(9) yes
C46 . C50 . F108 . 112.28(9) yes
F107 . C50 . F108 . 103.92(9) yes
C46 . C50 . F109 . 115.45(9) yes
F107 . C50 . F109 . 106.02(9) yes
F108 . C50 . F109 . 108.13(9) yes
C48 . C51 . F11 . 112.6(5) yes
C48 . C51 . F12 . 111.9(5) yes
F11 . C51 . F12 . 106.1(5) yes
C48 . C51 . F10 . 112.9(5) yes
F11 . C51 . F10 . 106.6(5) yes
F12 . C51 . F10 . 106.3(5) yes
C53 . C52 . C57 . 115.2(6) yes
C53 . C52 . B1 . 121.6(5) yes
C57 . C52 . B1 . 122.7(5) yes
C52 . C53 . C54 . 122.8(6) yes
C52 . C53 . H531 . 118.2 no
C54 . C53 . H531 . 118.9 no
C53 . C54 . C55 . 120.9(6) yes
C53 . C54 . C58 . 118.7(6) yes
C55 . C54 . C58 . 120.4(6) yes
C54 . C55 . C56 . 117.7(5) yes
C54 . C55 . H551 . 121.3 no
C56 . C55 . H551 . 121.0 no
C55 . C56 . C57 . 121.2(5) yes
C55 . C56 . C59 . 117.4(4) yes
C57 . C56 . C59 . 121.5(4) yes
C52 . C57 . C56 . 122.3(6) yes
C52 . C57 . H571 . 118.8 no
C56 . C57 . H571 . 119.0 no
C54 . C58 . F15 . 112.0(5) yes
C54 . C58 . F13 . 111.3(5) yes
F15 . C58 . F13 . 105.7(6) yes
C54 . C58 . F14 . 113.6(6) yes
F15 . C58 . F14 . 106.7(5) yes
F13 . C58 . F14 . 106.9(5) yes
C56 . C59 . F18 . 110.24(9) yes
C56 . C59 . F17 . 112.31(9) yes
F18 . C59 . F17 . 103.92(9) yes
C56 . C59 . F16 . 115.45(9) yes
F18 . C59 . F16 . 105.94(9) yes
F17 . C59 . F16 . 108.18(9) yes
C56 . C59 . F118 . 110.34(9) yes
C56 . C59 . F117 . 112.15(9) yes
F118 . C59 . F117 . 103.91(9) yes
C56 . C59 . F116 . 115.49(9) yes
F118 . C59 . F116 . 106.10(9) yes
F117 . C59 . F116 . 108.06(9) yes
C61 . C60 . C65 . 116.0(5) yes
C61 . C60 . B1 . 119.2(5) yes
C65 . C60 . B1 . 124.4(5) yes
C60 . C61 . C62 . 121.9(5) yes
C60 . C61 . H611 . 118.7 no
C62 . C61 . H611 . 119.4 no
C61 . C62 . C63 . 121.3(5) yes
C61 . C62 . C66 . 118.6(4) yes
C63 . C62 . C66 . 120.1(4) yes
C62 . C63 . C64 . 118.2(5) yes
C62 . C63 . H631 . 121.0 no
C64 . C63 . H631 . 120.8 no
C63 . C64 . C65 . 120.9(6) yes
C63 . C64 . C67 . 120.7(6) yes
C65 . C64 . C67 . 118.4(6) yes
C64 . C65 . C60 . 121.8(6) yes
C64 . C65 . H651 . 119.2 no
C60 . C65 . H651 . 119.0 no
C62 . C66 . F19 . 110.31(9) yes
C62 . C66 . F21 . 112.21(9) yes
F19 . C66 . F21 . 103.90(9) yes
C62 . C66 . F20 . 115.47(9) yes
F19 . C66 . F20 . 106.06(9) yes
F21 . C66 . F20 . 108.09(9) yes
C62 . C66 . F120 . 110.34(9) yes
C62 . C66 . F119 . 112.21(9) yes
F120 . C66 . F119 . 103.89(9) yes
C62 . C66 . F121 . 115.42(9) yes
F120 . C66 . F121 . 106.06(9) yes
F119 . C66 . F121 . 108.13(9) yes
C64 . C67 . F23 . 112.3(6) yes
C64 . C67 . F22 . 112.7(6) yes
F23 . C67 . F22 . 104.5(5) yes
C64 . C67 . F24 . 112.9(5) yes
F23 . C67 . F24 . 105.0(6) yes
F22 . C67 . F24 . 108.7(6) yes
C38 . C142 . F101 . 110.28(9) yes
C38 . C142 . F102 . 112.30(9) yes
F101 . C142 . F102 . 103.92(9) yes
C38 . C142 . F103 . 115.43(9) yes
F101 . C142 . F103 . 106.08(9) yes
F102 . C142 . F103 . 108.04(9) yes
C36 . B1 . C44 . 103.0(4) yes
C36 . B1 . C60 . 113.6(4) yes
C44 . B1 . C60 . 110.7(5) yes
C36 . B1 . C52 . 113.6(5) yes
C44 . B1 . C52 . 113.2(4) yes
C60 . B1 . C52 . 103.1(4) yes
Ir1 . H351 . C35 . 130.0 no


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
C1 Ir1 P1 C9 -136.1(3) . . . . no
C1 Ir1 P1 C13 85.2(3) . . . . no
P1 Ir1 P2 C8 -69.4(3) . . . . no
P1 Ir1 P2 C17 42.9(3) . . . . no
P1 Ir1 P2 C21 177.9(3) . . . . no
N1 Ir1 P2 C8 66.4(3) . . . . no
N1 Ir1 P2 C17 178.7(3) . . . . no
N1 Ir1 P2 C21 -46.3(3) . . . . no
C1 Ir1 P2 C8 -31.4(3) . . . . no
C1 Ir1 P2 C17 81.0(3) . . . . no
C1 Ir1 P2 C21 -144.1(3) . . . . no
P1 Ir1 N1 C25 93.0(5) . . . . no
P1 Ir1 N1 C29 -86.6(4) . . . . no
P2 Ir1 N1 C25 -71.7(5) . . . . no
P2 Ir1 N1 C29 108.8(4) . . . . no
C1 Ir1 N1 C25 9.6(5) . . . . no
C1 Ir1 N1 C29 -170.0(4) . . . . no
P1 Ir1 C1 C2 15.9(5) . . . . no
P1 Ir1 C1 C6 -167.3(5) . . . . no
P2 Ir1 C1 C2 -150.6(5) . . . . no
P2 Ir1 C1 C6 26.1(4) . . . . no
N1 Ir1 C1 C2 114.1(5) . . . . no
N1 Ir1 C1 C6 -69.2(5) . . . . no
N1 Ir1 P1 C9 126.4(3) . . . . no
N1 Ir1 P1 C13 -12.4(3) . . . . no
C1 Ir1 P1 C7 -25.3(3) . . . . no
P2 Ir1 P1 C7 12.5(3) . . . . no
P2 Ir1 P1 C9 -98.2(3) . . . . no
P2 Ir1 P1 C13 123.0(3) . . . . no
N1 Ir1 P1 C7 -122.9(3) . . . . no
Ir1 P1 C7 C2 34.3(5) . . . . no
C9 P1 C7 C2 154.2(5) . . . . no
C13 P1 C7 C2 -89.9(5) . . . . no
C13 P1 C9 C11 50.8(5) . . . . no
C13 P1 C9 C12 170.3(5) . . . . no
Ir1 P1 C13 C14 59.4(6) . . . . no
Ir1 P1 C13 C15 -177.3(4) . . . . no
Ir1 P1 C13 C16 -59.0(5) . . . . no
C7 P1 C13 C14 166.9(5) . . . . no
C7 P1 C13 C15 -69.8(6) . . . . no
C7 P1 C13 C16 48.5(5) . . . . no
C9 P1 C13 C14 -81.5(5) . . . . no
C9 P1 C13 C15 41.8(6) . . . . no
C9 P1 C13 C16 160.2(5) . . . . no
Ir1 P1 C9 C12 27.6(5) . . . . no
C7 P1 C9 C10 39.6(6) . . . . no
C7 P1 C9 C11 161.5(5) . . . . no
C7 P1 C9 C12 -79.0(5) . . . . no
C13 P1 C9 C10 -71.1(6) . . . . no
Ir1 P1 C9 C10 146.2(4) . . . . no
Ir1 P1 C9 C11 -91.9(5) . . . . no
Ir1 P2 C17 C20 -177.1(4) . . . . no
C8 P2 C17 C20 -70.2(6) . . . . no
C21 P2 C17 C18 161.5(5) . . . . no
C21 P2 C17 C19 -79.7(5) . . . . no
C21 P2 C17 C20 41.9(6) . . . . no
Ir1 P2 C21 C22 -85.2(6) . . . . no
C8 P2 C17 C18 49.5(5) . . . . no
C8 P2 C17 C19 168.3(5) . . . . no
Ir1 P2 C8 C6 36.3(4) . . . . no
C17 P2 C8 C6 -80.1(5) . . . . no
C21 P2 C8 C6 163.8(4) . . . . no
Ir1 P2 C17 C18 -57.5(5) . . . . no
Ir1 P2 C17 C19 61.4(5) . . . . no
C17 P2 C21 C24 168.7(5) . . . . no
C17 P2 C21 C23 -73.8(6) . . . . no
C8 P2 C21 C22 164.7(5) . . . . no
Ir1 P2 C21 C23 150.4(4) . . . . no
Ir1 P2 C21 C24 32.8(6) . . . . no
C17 P2 C21 C22 50.6(6) . . . . no
C8 P2 C21 C23 40.4(6) . . . . no
C8 P2 C21 C24 -77.2(5) . . . . no
C37 C36 C41 C40 -0.4(8) . . . . no
C41 C36 B1 C60 -145.5(5) . . . . no
B1 C36 C41 C40 -171.8(5) . . . . no
C37 C36 B1 C44 -76.1(6) . . . . no
C37 C36 B1 C52 160.9(5) . . . . no
C37 C36 B1 C60 43.7(8) . . . . no
C41 C36 B1 C44 94.8(6) . . . . no
C41 C36 B1 C52 -28.2(7) . . . . no
B1 C36 C37 C38 170.4(5) . . . . no
C41 C36 C37 C38 -1.1(9) . . . . no
C36 C37 C38 C39 1.6(9) . . . . no
C36 C37 C38 C142 -174.7(5) . . . . no
C37 C38 C39 C40 -0.5(9) . . . . no
C142 C38 C39 C40 176.2(5) . . . . no
C37 C38 C142 F101 16.4(8) . . . . no
C37 C38 C142 F102 131.7(7) . . . . no
C37 C38 C142 F103 -103.9(8) . . . . no
C39 C38 C142 F102 -44.8(7) . . . . no
C39 C38 C142 F103 79.6(8) . . . . no
C39 C38 C142 F101 -160.2(6) . . . . no
C38 C39 C40 C41 -0.9(9) . . . . no
C38 C39 C40 C43 -177.0(5) . . . . no
C43 C40 C41 C36 177.6(5) . . . . no
C39 C40 C43 F4 114.3(7) . . . . no
C39 C40 C41 C36 1.5(9) . . . . no
C41 C40 C43 F4 -61.7(8) . . . . no
C39 C40 C43 F5 -10.1(9) . . . . no
C39 C40 C43 F6 -130.3(6) . . . . no
C41 C40 C43 F5 173.9(8) . . . . no
C41 C40 C43 F6 53.6(7) . . . . no
B1 C44 C49 C48 -174.1(6) . . . . no
C49 C44 B1 C60 -32.9(7) . . . . no
B1 C44 C45 C46 174.2(5) . . . . no
C45 C44 B1 C36 -85.0(6) . . . . no
C45 C44 B1 C52 38.1(7) . . . . no
C45 C44 B1 C60 153.2(5) . . . . no
C49 C44 B1 C36 88.8(6) . . . . no
C49 C44 B1 C52 -148.0(5) . . . . no
C49 C44 C45 C46 0.0(9) . . . . no
C45 C44 C49 C48 0.2(9) . . . . no
C44 C45 C46 C47 0.2(9) . . . . no
C44 C45 C46 C50 179.1(5) . . . . no
C45 C46 C47 C48 -0.6(8) . . . . no
C50 C46 C47 C48 -179.5(5) . . . . no
C45 C46 C50 F7 -177.1(7) . . . . no
C45 C46 C50 F8 62.8(7) . . . . no
C45 C46 C50 F9 -52.5(7) . . . . no
C47 C46 C50 F7 1.8(8) . . . . no
C47 C46 C50 F9 126.4(6) . . . . no
C47 C46 C50 F8 -118.4(6) . . . . no
C46 C47 C48 C51 -177.8(5) . . . . no
C46 C47 C48 C49 0.9(9) . . . . no
C47 C48 C49 C44 -0.7(10) . . . . no
C47 C48 C51 F10 101.3(7) . . . . no
C47 C48 C51 F11 -19.5(9) . . . . no
C51 C48 C49 C44 178.1(6) . . . . no
C49 C48 C51 F10 -77.5(7) . . . . no
C49 C48 C51 F11 161.7(6) . . . . no
C47 C48 C51 F12 -138.9(6) . . . . no
C49 C48 C51 F12 42.4(8) . . . . no
C53 C52 B1 C44 -157.4(5) . . . . no
C53 C52 B1 C60 83.1(6) . . . . no
C57 C52 C53 C54 -1.4(8) . . . . no
B1 C52 C53 C54 -173.0(5) . . . . no
C53 C52 C57 C56 1.1(8) . . . . no
C57 C52 B1 C36 148.9(5) . . . . no
C57 C52 B1 C44 31.7(7) . . . . no
C57 C52 B1 C60 -87.9(6) . . . . no
B1 C52 C57 C56 172.5(5) . . . . no
C53 C52 B1 C36 -40.2(7) . . . . no
C52 C53 C54 C55 0.5(9) . . . . no
C52 C53 C54 C58 -179.8(6) . . . . no
C58 C54 C55 C56 -178.9(6) . . . . no
C53 C54 C55 C56 0.9(9) . . . . no
C53 C54 C58 F14 171.3(6) . . . . no
C53 C54 C58 F15 -67.6(8) . . . . no
C55 C54 C58 F13 -129.7(6) . . . . no
C55 C54 C58 F14 -8.9(9) . . . . no
C55 C54 C58 F15 112.2(7) . . . . no
C53 C54 C58 F13 50.5(7) . . . . no
C54 C55 C56 C57 -1.2(9) . . . . no
C54 C55 C56 C59 179.7(5) . . . . no
C55 C56 C59 F16 48.3(7) . . . . no
C55 C56 C59 F17 172.9(5) . . . . no
C59 C56 C57 C52 179.2(5) . . . . no
C57 C56 C59 F16 -130.8(6) . . . . no
C57 C56 C59 F17 -6.2(7) . . . . no
C55 C56 C59 F18 -71.7(6) . . . . no
C55 C56 C57 C52 0.2(8) . . . . no
C57 C56 C59 F18 109.2(6) . . . . no
C65 C60 B1 C52 -99.5(6) . . . . no
B1 C60 C61 C62 -171.3(5) . . . . no
C61 C60 C65 C64 -0.2(8) . . . . no
B1 C60 C65 C64 171.9(5) . . . . no
C61 C60 B1 C36 -164.4(5) . . . . no
C61 C60 B1 C44 -49.0(7) . . . . no
C65 C60 B1 C44 139.2(6) . . . . no
C65 C60 C61 C62 1.2(8) . . . . no
C65 C60 B1 C36 23.8(8) . . . . no
C61 C60 B1 C52 72.4(6) . . . . no
C60 C61 C62 C66 177.5(5) . . . . no
C60 C61 C62 C63 -1.8(8) . . . . no
C61 C62 C66 F119 103.8(6) . . . . no
C61 C62 C63 C64 1.2(8) . . . . no
C66 C62 C63 C64 -178.1(5) . . . . no
C61 C62 C66 F121 -20.7(7) . . . . no
C63 C62 C66 F119 -76.9(7) . . . . no
C63 C62 C66 F120 38.5(6) . . . . no
C63 C62 C66 F121 158.6(6) . . . . no
C61 C62 C66 F120 -140.8(5) . . . . no
C62 C63 C64 C65 -0.2(9) . . . . no
C62 C63 C64 C67 177.9(5) . . . . no
C63 C64 C67 F22 13.5(9) . . . . no
C63 C64 C67 F23 131.2(6) . . . . no
C63 C64 C67 F24 -110.2(7) . . . . no
C65 C64 C67 F22 -168.4(6) . . . . no
C65 C64 C67 F23 -50.7(8) . . . . no
C65 C64 C67 F24 67.9(8) . . . . no
C63 C64 C65 C60 -0.3(9) . . . . no
C67 C64 C65 C60 -178.4(6) . . . . no
Ir1 N1 C25 C26 178.7(5) . . . . no
C29 N1 C25 C26 -1.7(9) . . . . no
Ir1 N1 C29 C28 -176.4(4) . . . . no
Ir1 N1 C29 C30 4.7(7) . . . . no
C25 N1 C29 C28 4.0(9) . . . . no
C25 N1 C29 C30 -174.9(6) . . . . no
Ir1 C1 C2 C3 -177.9(5) . . . . no
Ir1 C1 C2 C7 4.4(8) . . . . no
C6 C1 C2 C3 5.4(9) . . . . no
C6 C1 C2 C7 -172.4(6) . . . . no
Ir1 C1 C6 C5 177.7(5) . . . . no
Ir1 C1 C6 C8 -7.4(8) . . . . no
C2 C1 C6 C5 -5.6(9) . . . . no
C2 C1 C6 C8 169.3(6) . . . . no
C1 C2 C3 C4 -2.6(10) . . . . no
C7 C2 C3 C4 175.1(6) . . . . no
C1 C2 C7 P1 -29.0(7) . . . . no
C3 C2 C7 P1 153.3(6) . . . . no
C2 C3 C4 C5 -0.1(10) . . . . no
C3 C4 C5 C6 -0.1(10) . . . . no
C4 C5 C6 C1 2.9(10) . . . . no
C4 C5 C6 C8 -171.9(6) . . . . no
C1 C6 C8 P2 -23.2(7) . . . . no
C5 C6 C8 P2 151.7(5) . . . . no
N1 C25 C26 C27 -1.1(10) . . . . no
C25 C26 C27 C28 1.6(10) . . . . no
C26 C27 C28 C29 0.6(10) . . . . no
C27 C28 C29 N1 -3.4(9) . . . . no
C27 C28 C29 C30 175.4(6) . . . . no
N1 C29 C30 C31 150.5(6) . . . . no
N1 C29 C30 C35 -28.5(9) . . . . no
C28 C29 C30 C31 -28.4(9) . . . . no
C28 C29 C30 C35 152.6(6) . . . . no
C29 C30 C31 C32 179.6(6) . . . . no
C35 C30 C31 C32 -1.4(10) . . . . no
C29 C30 C35 C34 -178.5(6) . . . . no
C31 C30 C35 C34 2.5(10) . . . . no
C30 C31 C32 C33 -0.6(11) . . . . no
C31 C32 C33 C34 1.5(11) . . . . no
C32 C33 C34 C35 -0.4(10) . . . . no
C33 C34 C35 C30 -1.6(10) . . . . no


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 . H103 . C15 . 134 0.95 2.57 3.299(9) yes
C14 . H142 . N1 . 150 0.95 2.60 3.451(9) yes
C14 . H142 . C29 . 160 0.95 2.52 3.425(9) yes
C23 . H233 . C20 . 134 0.95 2.58 3.308(9) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
