#------------------------------------------------------------------------------
#$Date: 2021-06-10 04:30:42 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563273.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563273
loop_
_publ_author_name
'Yan, Zhi-Bo'
'Peng, Meng'
'Chen, Qi-Long'
'Lu, Ka'
'Tu, Yong Qiang'
'Dai, Kun Long'
'Zhang, Fu-Min'
'Zhang, Xiao-Ming'
_publ_section_title
;
 An Effective and Versatile Strategy for the Synthesis of Structurally
 Diverse Heteroarylsilanes via Ir(III)-Catalyzed C−H Silylation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02344F
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H38 Cl Ir N4'
_chemical_formula_sum            'C36 H38 Cl Ir N4'
_chemical_formula_weight         754.35
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.9599(4)
_cell_length_b                   26.9599(4)
_cell_length_c                   11.3490(2)
_cell_measurement_reflns_used    15637
_cell_measurement_temperature    270.82(19)
_cell_measurement_theta_max      75.1180
_cell_measurement_theta_min      3.2590
_cell_volume                     7143.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270.82(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -10.00   0.50    0.08    --  -43.05 102.00   7.00  126
  2  ω    -53.00 -24.00   0.50    0.30    -- -100.00  45.00  30.00   58
  3  ω    -74.00 -26.00   0.50    0.30    -- -100.00  67.00 -81.00   96
  4  ω    -55.00 -28.00   0.50    0.30    -- -100.00 125.00-120.00   54
  5  ω    -74.00 -30.00   0.50    0.30    -- -100.00  61.00 -90.00   88
  6  ω    -70.00 -44.00   0.50    0.30    -- -100.00  61.00  60.00   52
  7  ω    -98.00 -53.00   0.50    0.30    -- -100.00  74.00 122.00   90
  8  ω   -164.00 -72.00   0.50    0.30    -- -100.00 -74.00  -6.00  184
  9  ω   -115.00 -52.00   0.50    0.08    --  -43.05-179.00 -30.00  126
 10  ω     35.00  78.00   0.50    0.30    --  109.26 -77.00  60.00   86
 11  ω     35.00  97.00   0.50    0.30    --  109.26 -77.00  90.00  124
 12  ω     40.00  83.00   0.50    0.30    --  109.26 -77.00 -30.00   86
 13  ω   -100.00 -75.00   0.50    0.30    -- -100.00 125.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271821000
_diffrn_orient_matrix_UB_12      -0.0473779000
_diffrn_orient_matrix_UB_13      0.0943148000
_diffrn_orient_matrix_UB_21      -0.0460544000
_diffrn_orient_matrix_UB_22      -0.0392890000
_diffrn_orient_matrix_UB_23      -0.0888606000
_diffrn_orient_matrix_UB_31      0.0386554000
_diffrn_orient_matrix_UB_32      -0.0237920000
_diffrn_orient_matrix_UB_33      -0.0404191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27060
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.092
_diffrn_reflns_theta_min         5.012
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 2923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.118(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8514
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²+4.7513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.813
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                7824
_reflns_number_total             8514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02344f2.cif
_cod_data_source_block           yanzhb_1225_1
_cod_database_code               1563273
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.610
_shelx_estimated_absorpt_t_min   0.462
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00B(0.095) H00D(0.067) H00A(0.076) H00C(0.076) H00G(0.104)
 H00H(0.109) H00I(0.088) H00J(0.089) H00L(0.091) H00M(0.097) H00E(0.094)
 H00F(0.094) H00O(0.082) H00Q(0.092) H00K(0.208) H00N(0.208) H00P(0.208)
 H00T(0.109) H00U(0.146) H00V(0.121) H00W(0.087) H00R(0.137) H00S(0.137)
 H00X(0.117) H00Y(0.117) H00Z(0.198) H(0.198) HA(0.198) H01A(0.116) H01B(0.116)
 H01C(0.123) H01D(0.123) H01E(0.153) H01F(0.153) H013(0.131) H014(0.162)
 H015(0.153) H68(0.176)
 Fixed X: H00B(0.637052) H00D(0.859847) H00A(0.761663) H00C(0.698635)
 H00G(0.62506) H00H(0.705204) H00I(0.696711) H00J(0.727313) H00L(0.794297)
 H00M(0.976142) H00E(1.036707) H00F(1.099671) H00O(0.799711) H00Q(1.030531)
 H00K(0.756178) H00N(0.813352) H00P(0.77274) H00T(0.920337) H00U(0.898491)
 H00V(0.998575) H00W(0.833415) H00R(1.046703) H00S(1.082015) H00X(1.002165)
 H00Y(0.96832) H00Z(0.857196) H(0.883739) HA(0.826578) H01A(1.117564)
 H01B(1.102574) H01C(1.008343) H01D(1.063817) H01E(1.100219) H01F(1.038945)
 H013(0.899792) H014(0.837779) H015(0.810084) H68(0.831342)
 Fixed Y: H00B(0.405264) H00D(0.489656) H00A(0.527686) H00C(0.495155)
 H00G(0.329844) H00H(0.322604) H00I(0.499949) H00J(0.500571) H00L(0.394162)
 H00M(0.441995) H00E(0.584216) H00F(0.624015) H00O(0.358148) H00Q(0.532892)
 H00K(0.456133) H00N(0.508497) H00P(0.518458) H00T(0.342867) H00U(0.646)
 H00V(0.651461) H00W(0.300389) H00R(0.636077) H00S(0.603907) H00X(0.522381)
 H00Y(0.555619) H00Z(0.449876) H(0.485266) HA(0.426277) H01A(0.631756)
 H01B(0.680746) H01C(0.700288) H01D(0.72264) H01E(0.69781) H01F(0.65732)
 H013(0.59764) H014(0.62996) H015(0.675078) H68(0.668936)
 Fixed Z: H00B(0.754086) H00D(0.410462) H00A(0.708504) H00C(0.660904)
 H00G(0.871474) H00H(0.920067) H00I(0.456446) H00J(0.27509) H00L(0.865973)
 H00M(0.475679) H00E(0.718315) H00F(0.672955) H00O(0.666471) H00Q(0.520381)
 H00K(0.077066) H00N(0.031732) H00P(0.114982) H00T(0.483178) H00U(0.469368)
 H00V(0.467822) H00W(0.590912) H00R(0.290858) H00S(0.284797) H00X(0.328121)
 H00Y(0.345868) H00Z(0.254296) H(0.138804) HA(0.132948) H01A(0.473961)
 H01B(0.454931) H01C(0.667109) H01D(0.58876) H01E(0.743958) H01F(0.797478)
 H013(0.800989) H014(0.852174) H015(0.728789) H68(0.528821)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.387
_oxdiff_exptl_absorpt_empirical_full_min 0.705
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.84975(2) 0.49247(2) 0.68795(2) 0.05096(12) Uani 1 1 d . . . . .
Cl02 Cl 0.89768(11) 0.50123(15) 0.8715(3) 0.0849(8) Uani 1 1 d . . . . .
N003 N 0.7681(3) 0.4367(3) 0.7665(8) 0.0590(18) Uani 1 1 d . . . . .
N004 N 0.8165(4) 0.4889(5) 0.1963(15) 0.091(3) Uani 1 1 d . . . . .
N005 N 0.9523(3) 0.5182(4) 0.5624(9) 0.073(2) Uani 1 1 d . . . . .
C006 C 0.8063(4) 0.4897(4) 0.5143(12) 0.065(2) Uani 1 1 d . . . . .
N007 N 0.9442(4) 0.5993(4) 0.6011(10) 0.075(2) Uani 1 1 d . . . . .
C008 C 0.7961(5) 0.4901(5) 0.3151(13) 0.080(4) Uani 1 1 d . . . . .
C009 C 0.7560(4) 0.4934(4) 0.5438(9) 0.061(2) Uani 1 1 d . . . . .
C00A C 0.8678(4) 0.4341(5) 0.6187(9) 0.063(2) Uani 1 1 d . . . . .
C00B C 0.6686(4) 0.4020(5) 0.7754(12) 0.079(3) Uani 1 1 d . . . . .
H00B H 0.637052 0.405264 0.754086 0.095 Uiso 1 1 calc R U . . .
C00C C 0.9219(4) 0.4579(4) 0.5642(11) 0.066(3) Uani 1 1 d . . . . .
C00D C 0.8255(4) 0.4898(4) 0.4172(9) 0.055(2) Uani 1 1 d . . . . .
H00D H 0.859847 0.489656 0.410462 0.067 Uiso 1 1 calc R U . . .
C00E C 0.7222(4) 0.4419(4) 0.7370(10) 0.065(3) Uani 1 1 d . . . . .
C00F C 0.7337(4) 0.4936(5) 0.6671(10) 0.063(2) Uani 1 1 d . . . . .
H00A H 0.761663 0.527686 0.708504 0.076 Uiso 1 1 calc R U . . .
H00C H 0.698635 0.495155 0.660904 0.076 Uiso 1 1 calc R U . . .
C00G C 0.6613(5) 0.3571(5) 0.8452(13) 0.087(4) Uani 1 1 d . . . . .
H00G H 0.625060 0.329844 0.871474 0.104 Uiso 1 1 calc R U . . .
C00H C 0.7092(6) 0.3533(6) 0.8755(13) 0.091(4) Uani 1 1 d . . . . .
H00H H 0.705204 0.322604 0.920067 0.109 Uiso 1 1 calc R U . . .
C00I C 0.7294(5) 0.4970(5) 0.4468(13) 0.074(3) Uani 1 1 d . . . . .
H00I H 0.696711 0.499949 0.456446 0.088 Uiso 1 1 calc R U . . .
C00J C 0.7471(4) 0.4966(5) 0.3382(13) 0.074(3) Uani 1 1 d . . . . .
H00J H 0.727313 0.500571 0.275090 0.089 Uiso 1 1 calc R U . . .
C00K C 0.9242(4) 0.5441(5) 0.6040(10) 0.066(2) Uani 1 1 d . . . . .
C00L C 0.7620(4) 0.3948(4) 0.8395(13) 0.076(3) Uani 1 1 d . . . . .
H00L H 0.794297 0.394162 0.865973 0.091 Uiso 1 1 calc R U . . .
C00M C 0.9409(5) 0.4249(5) 0.5139(14) 0.081(3) Uani 1 1 d . . . . .
H00M H 0.976142 0.441995 0.475679 0.097 Uiso 1 1 calc R U . . .
C00N C 1.0612(4) 0.6184(6) 0.6731(11) 0.078(3) Uani 1 1 d . . . . .
H00E H 1.036707 0.584216 0.718315 0.094 Uiso 1 1 calc R U . . .
H00F H 1.099671 0.624015 0.672955 0.094 Uiso 1 1 calc R U . . .
C00O C 0.8350(4) 0.3747(4) 0.6285(11) 0.068(3) Uani 1 1 d . . . . .
H00O H 0.799711 0.358148 0.666471 0.082 Uiso 1 1 calc R U . . .
C00P C 1.0394(4) 0.6119(6) 0.5492(10) 0.076(3) Uani 1 1 d . . . . .
C00Q C 1.0075(4) 0.5510(5) 0.5037(12) 0.076(3) Uani 1 1 d . . . . .
H00Q H 1.030531 0.532892 0.520381 0.092 Uiso 1 1 calc R U . . .
C00R C 0.9057(5) 0.6195(5) 0.6309(12) 0.078(3) Uani 1 1 d . . . . .
C00S C 0.7874(7) 0.4934(7) 0.097(2) 0.139(8) Uani 1 1 d . . . . .
H00K H 0.756178 0.456133 0.077066 0.208 Uiso 1 1 calc R U . . .
H00N H 0.813352 0.508497 0.031732 0.208 Uiso 1 1 calc R U . . .
H00P H 0.772740 0.518458 0.114982 0.208 Uiso 1 1 calc R U . . .
C00T C 0.9079(6) 0.3656(6) 0.5196(13) 0.091(4) Uani 1 1 d . . . . .
H00T H 0.920337 0.342867 0.483178 0.109 Uiso 1 1 calc R U . . .
C00U C 0.8865(8) 0.6418(8) 0.547(2) 0.121(5) Uani 1 1 d . U . . .
H00U H 0.898491 0.646000 0.469368 0.146 Uiso 1 1 calc R U . . .
C00V C 1.0020(5) 0.6391(5) 0.5472(19) 0.101(5) Uani 1 1 d . . . . .
H00V H 0.998575 0.651461 0.467822 0.121 Uiso 1 1 calc R U . . .
C00W C 0.8547(5) 0.3399(5) 0.5818(11) 0.073(3) Uani 1 1 d . . . . .
H00W H 0.833415 0.300389 0.590912 0.087 Uiso 1 1 calc R U . . .
C00X C 1.0568(6) 0.6112(8) 0.3335(17) 0.114(6) Uani 1 1 d . . . . .
H00R H 1.046703 0.636077 0.290858 0.137 Uiso 1 1 calc R U . . .
H00S H 1.082015 0.603907 0.284797 0.137 Uiso 1 1 calc R U . . .
C00Y C 1.0027(5) 0.5547(6) 0.3670(16) 0.097(4) Uani 1 1 d . . . . .
H00X H 1.002165 0.522381 0.328121 0.117 Uiso 1 1 calc R U . . .
H00Y H 0.968320 0.555619 0.345868 0.117 Uiso 1 1 calc R U . . .
C00Z C 0.8487(9) 0.4602(9) 0.1792(19) 0.132(7) Uani 1 1 d . . . . .
H00Z H 0.857196 0.449876 0.254296 0.198 Uiso 1 1 calc R U . . .
H H 0.883739 0.485266 0.138804 0.198 Uiso 1 1 calc R U . . .
HA H 0.826578 0.426277 0.132948 0.198 Uiso 1 1 calc R U . . .
C010 C 1.0869(5) 0.6396(6) 0.4568(14) 0.096(4) Uani 1 1 d . . . . .
H01A H 1.117564 0.631756 0.473961 0.116 Uiso 1 1 calc R U . . .
H01B H 1.102574 0.680746 0.454931 0.116 Uiso 1 1 calc R U . . .
C011 C 1.0343(7) 0.6897(6) 0.6306(15) 0.102(5) Uani 1 1 d . . . . .
H01C H 1.008343 0.700288 0.667109 0.123 Uiso 1 1 calc R U . . .
H01D H 1.063817 0.722640 0.588760 0.123 Uiso 1 1 calc R U . . .
C012 C 1.0614(8) 0.6681(8) 0.7256(19) 0.127(7) Uani 1 1 d . . . . .
H01E H 1.100219 0.697810 0.743958 0.153 Uiso 1 1 calc R U . . .
H01F H 1.038945 0.657320 0.797478 0.153 Uiso 1 1 calc R U . . .
C013 C 0.8877(7) 0.6142(7) 0.7444(17) 0.109(5) Uani 1 1 d . . . . .
H013 H 0.899792 0.597640 0.800989 0.131 Uiso 1 1 calc R U . . .
C014 C 0.8501(9) 0.6346(9) 0.774(2) 0.135(7) Uani 1 1 d . U . . .
H014 H 0.837779 0.629960 0.852174 0.162 Uiso 1 1 calc R U . . .
C015 C 0.8317(8) 0.6587(9) 0.705(2) 0.128(6) Uani 1 1 d . U . . .
H015 H 0.810084 0.675078 0.728789 0.153 Uiso 1 1 calc R U . . .
C68 C 0.8483(10) 0.6577(10) 0.586(3) 0.147(7) Uani 1 1 d . U . . .
H68 H 0.831342 0.668936 0.528821 0.176 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N003 Ir01 Cl02 91.2(2) . . ?
N003 Ir01 C006 90.3(3) . . ?
C006 Ir01 Cl02 176.7(3) . . ?
C00A Ir01 Cl02 95.0(3) . . ?
C00A Ir01 N003 100.2(4) . . ?
C00A Ir01 C006 87.6(4) . . ?
C00A Ir01 C00K 79.1(4) . . ?
C00K Ir01 Cl02 92.3(3) . . ?
C00K Ir01 N003 176.4(4) . . ?
C00K Ir01 C006 86.1(4) . . ?
C00E N003 Ir01 119.7(7) . . ?
C00L N003 Ir01 119.9(6) . . ?
C00L N003 C00E 120.3(8) . . ?
C00S N004 C008 120.1(13) . . ?
C00S N004 C00Z 116.7(16) . . ?
C00Z N004 C008 118.2(13) . . ?
C00C N005 C00Q 122.5(9) . . ?
C00K N005 C00C 116.0(8) . . ?
C00K N005 C00Q 120.9(10) . . ?
C009 C006 Ir01 106.4(8) . . ?
C00D C006 Ir01 125.0(7) . . ?
C00D C006 C009 128.4(11) . . ?
C00K N007 C00R 117.5(10) . . ?
C00K N007 C00V 120.9(10) . . ?
C00R N007 C00V 120.7(10) . . ?
C00D C008 N004 122.6(10) . . ?
C00D C008 C00J 113.9(12) . . ?
C00J C008 N004 123.3(12) . . ?
C006 C009 C00F 126.6(10) . . ?
C00I C009 C006 111.5(10) . . ?
C00I C009 C00F 121.9(9) . . ?
C00C C00A Ir01 114.4(8) . . ?
C00O C00A Ir01 127.0(7) . . ?
C00O C00A C00C 118.4(9) . . ?
C00E C00B H00B 119.8 . . ?
C00E C00B C00G 120.3(11) . . ?
C00G C00B H00B 119.8 . . ?
N005 C00C C00A 114.0(9) . . ?
C00M C00C N005 123.9(9) . . ?
C00M C00C C00A 122.1(10) . . ?
C006 C00D C008 120.3(9) . . ?
C006 C00D H00D 119.8 . . ?
C008 C00D H00D 119.8 . . ?
N003 C00E C00B 119.9(11) . . ?
N003 C00E C00F 117.0(8) . . ?
C00B C00E C00F 123.1(10) . . ?
C009 C00F H00A 109.1 . . ?
C009 C00F H00C 109.1 . . ?
C00E C00F C009 112.5(8) . . ?
C00E C00F H00A 109.1 . . ?
C00E C00F H00C 109.1 . . ?
H00A C00F H00C 107.8 . . ?
C00B C00G H00G 120.7 . . ?
C00B C00G C00H 118.5(10) . . ?
C00H C00G H00G 120.7 . . ?
C00G C00H H00H 120.2 . . ?
C00L C00H C00G 119.7(11) . . ?
C00L C00H H00H 120.2 . . ?
C009 C00I H00I 118.1 . . ?
C00J C00I C009 123.8(10) . . ?
C00J C00I H00I 118.1 . . ?
C008 C00J H00J 119.1 . . ?
C00I C00J C008 121.8(11) . . ?
C00I C00J H00J 119.1 . . ?
N005 C00K Ir01 115.5(8) . . ?
N007 C00K Ir01 120.0(8) . . ?
N007 C00K N005 124.3(10) . . ?
N003 C00L C00H 121.0(11) . . ?
N003 C00L H00L 119.5 . . ?
C00H C00L H00L 119.5 . . ?
C00C C00M H00M 120.0 . . ?
C00C C00M C00T 120.1(11) . . ?
C00T C00M H00M 120.0 . . ?
H00E C00N H00F 108.4 . . ?
C00P C00N H00E 110.1 . . ?
C00P C00N H00F 110.1 . . ?
C012 C00N H00E 110.1 . . ?
C012 C00N H00F 110.1 . . ?
C012 C00N C00P 108.1(13) . . ?
C00A C00O H00O 119.8 . . ?
C00W C00O C00A 120.5(10) . . ?
C00W C00O H00O 119.8 . . ?
C00N C00P C00Q 115.1(11) . . ?
C00N C00P C00V 105.9(12) . . ?
C00N C00P C010 113.6(10) . . ?
C00Q C00P C00V 111.6(9) . . ?
C00Q C00P C010 100.2(10) . . ?
C00V C00P C010 110.5(12) . . ?
N005 C00Q C00P 110.8(10) . . ?
N005 C00Q H00Q 108.5 . . ?
N005 C00Q C00Y 113.6(10) . . ?
C00P C00Q H00Q 108.5 . . ?
C00P C00Q C00Y 106.8(10) . . ?
C00Y C00Q H00Q 108.5 . . ?
C00U C00R N007 120.9(14) . . ?
C00U C00R C013 121.0(15) . . ?
C013 C00R N007 118.2(14) . . ?
N004 C00S H00K 109.5 . . ?
N004 C00S H00N 109.5 . . ?
N004 C00S H00P 109.5 . . ?
H00K C00S H00N 109.5 . . ?
H00K C00S H00P 109.5 . . ?
H00N C00S H00P 109.5 . . ?
C00M C00T H00T 120.3 . . ?
C00M C00T C00W 119.4(11) . . ?
C00W C00T H00T 120.3 . . ?
C00R C00U H00U 122.4 . . ?
C00R C00U C68 115(2) . . ?
C68 C00U H00U 122.4 . . ?
N007 C00V C00P 110.4(11) . . ?
N007 C00V H00V 112.1 . . ?
N007 C00V C011 108.0(14) . . ?
C00P C00V H00V 112.1 . . ?
C00P C00V C011 101.7(12) . . ?
C011 C00V H00V 112.1 . . ?
C00O C00W C00T 119.3(11) . . ?
C00O C00W H00W 120.3 . . ?
C00T C00W H00W 120.3 . . ?
H00R C00X H00S 108.8 . . ?
C00Y C00X H00R 110.7 . . ?
C00Y C00X H00S 110.7 . . ?
C00Y C00X C010 105.0(13) . . ?
C010 C00X H00R 110.7 . . ?
C010 C00X H00S 110.7 . . ?
C00Q C00Y H00X 111.0 . . ?
C00Q C00Y H00Y 111.0 . . ?
C00X C00Y C00Q 103.9(13) . . ?
C00X C00Y H00X 111.0 . . ?
C00X C00Y H00Y 111.0 . . ?
H00X C00Y H00Y 109.0 . . ?
N004 C00Z H00Z 109.5 . . ?
N004 C00Z H 109.5 . . ?
N004 C00Z HA 109.5 . . ?
H00Z C00Z H 109.5 . . ?
H00Z C00Z HA 109.5 . . ?
H C00Z HA 109.5 . . ?
C00P C010 C00X 105.3(10) . . ?
C00P C010 H01A 110.7 . . ?
C00P C010 H01B 110.7 . . ?
C00X C010 H01A 110.7 . . ?
C00X C010 H01B 110.7 . . ?
H01A C010 H01B 108.8 . . ?
C00V C011 H01C 110.8 . . ?
C00V C011 H01D 110.8 . . ?
C00V C011 C012 105.0(13) . . ?
H01C C011 H01D 108.8 . . ?
C012 C011 H01C 110.8 . . ?
C012 C011 H01D 110.8 . . ?
C00N C012 C011 105.7(14) . . ?
C00N C012 H01E 110.6 . . ?
C00N C012 H01F 110.6 . . ?
C011 C012 H01E 110.6 . . ?
C011 C012 H01F 110.6 . . ?
H01E C012 H01F 108.7 . . ?
C00R C013 H013 120.8 . . ?
C00R C013 C014 118.3(19) . . ?
C014 C013 H013 120.8 . . ?
C013 C014 H014 116.9 . . ?
C015 C014 C013 126(2) . . ?
C015 C014 H014 116.9 . . ?
C014 C015 H015 124.2 . . ?
C014 C015 C68 112(2) . . ?
C68 C015 H015 124.2 . . ?
C00U C68 C015 127(2) . . ?
C00U C68 H68 116.5 . . ?
C015 C68 H68 116.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 Cl02 2.400(3) . ?
Ir01 N003 2.142(7) . ?
Ir01 C006 2.274(13) . ?
Ir01 C00A 2.023(11) . ?
Ir01 C00K 2.020(11) . ?
N003 C00E 1.355(13) . ?
N003 C00L 1.342(14) . ?
N004 C008 1.46(2) . ?
N004 C00S 1.41(2) . ?
N004 C00Z 1.435(18) . ?
N005 C00C 1.407(14) . ?
N005 C00K 1.348(14) . ?
N005 C00Q 1.458(13) . ?
C006 C009 1.451(13) . ?
C006 C00D 1.217(16) . ?
N007 C00K 1.304(14) . ?
N007 C00R 1.434(15) . ?
N007 C00V 1.510(17) . ?
C008 C00D 1.407(17) . ?
C008 C00J 1.441(15) . ?
C009 C00F 1.523(14) . ?
C009 C00I 1.343(16) . ?
C00A C00C 1.409(14) . ?
C00A C00O 1.395(15) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.372(14) . ?
C00B C00G 1.38(2) . ?
C00C C00M 1.357(16) . ?
C00D H00D 0.9300 . ?
C00E C00F 1.494(15) . ?
C00F H00A 0.9700 . ?
C00F H00C 0.9700 . ?
C00G H00G 0.9300 . ?
C00G C00H 1.388(19) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.361(17) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.323(19) . ?
C00J H00J 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00T 1.388(18) . ?
C00N H00E 0.9700 . ?
C00N H00F 0.9700 . ?
C00N C00P 1.501(16) . ?
C00N C012 1.46(2) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.392(15) . ?
C00P C00Q 1.513(18) . ?
C00P C00V 1.515(18) . ?
C00P C010 1.530(15) . ?
C00Q H00Q 0.9800 . ?
C00Q C00Y 1.56(2) . ?
C00R C00U 1.35(2) . ?
C00R C013 1.36(2) . ?
C00S H00K 0.9600 . ?
C00S H00N 0.9600 . ?
C00S H00P 0.9600 . ?
C00T H00T 0.9300 . ?
C00T C00W 1.43(2) . ?
C00U H00U 0.9300 . ?
C00U C68 1.37(3) . ?
C00V H00V 0.9800 . ?
C00V C011 1.53(2) . ?
C00W H00W 0.9300 . ?
C00X H00R 0.9700 . ?
C00X H00S 0.9700 . ?
C00X C00Y 1.54(2) . ?
C00X C010 1.61(2) . ?
C00Y H00X 0.9700 . ?
C00Y H00Y 0.9700 . ?
C00Z H00Z 0.9600 . ?
C00Z H 0.9600 . ?
C00Z HA 0.9600 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H01C 0.9700 . ?
C011 H01D 0.9700 . ?
C011 C012 1.57(2) . ?
C012 H01E 0.9700 . ?
C012 H01F 0.9700 . ?
C013 H013 0.9300 . ?
C013 C014 1.41(3) . ?
C014 H014 0.9300 . ?
C014 C015 1.27(3) . ?
C015 H015 0.9300 . ?
C015 C68 1.42(4) . ?
C68 H68 0.9300 . ?
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
Ir01 N003 C00E C00B 171.9(8) . . . . ?
Ir01 N003 C00E C00F -10.8(12) . . . . ?
Ir01 N003 C00L C00H -169.3(11) . . . . ?
Ir01 C006 C009 C00F -5.2(12) . . . . ?
Ir01 C006 C009 C00I 174.8(8) . . . . ?
Ir01 C006 C00D C008 -177.6(7) . . . . ?
Ir01 C00A C00C N005 -3.2(12) . . . . ?
Ir01 C00A C00C C00M 179.6(10) . . . . ?
Ir01 C00A C00O C00W -176.1(9) . . . . ?
N003 C00E C00F C009 66.5(12) . . . . ?
N004 C008 C00D C006 -178.5(10) . . . . ?
N004 C008 C00J C00I 179.4(11) . . . . ?
N005 C00C C00M C00T -179.7(12) . . . . ?
N005 C00Q C00Y C00X 152.8(11) . . . . ?
C006 C009 C00F C00E -56.8(13) . . . . ?
C006 C009 C00I C00J 0.5(16) . . . . ?
N007 C00R C00U C68 177.7(16) . . . . ?
N007 C00R C013 C014 179.4(14) . . . . ?
N007 C00V C011 C012 82.7(16) . . . . ?
C009 C006 C00D C008 -4.3(17) . . . . ?
C009 C00I C00J C008 2.2(19) . . . . ?
C00A C00C C00M C00T -3(2) . . . . ?
C00A C00O C00W C00T -2.4(18) . . . . ?
C00B C00E C00F C009 -116.2(11) . . . . ?
C00B C00G C00H C00L 2(2) . . . . ?
C00C N005 C00K Ir01 10.8(13) . . . . ?
C00C N005 C00K N007 -174.8(11) . . . . ?
C00C N005 C00Q C00P -160.6(10) . . . . ?
C00C N005 C00Q C00Y 79.2(14) . . . . ?
C00C C00A C00O C00W -2.1(16) . . . . ?
C00C C00M C00T C00W -2(2) . . . . ?
C00D C006 C009 C00F -179.5(11) . . . . ?
C00D C006 C009 C00I 0.5(16) . . . . ?
C00D C008 C00J C00I -5.5(16) . . . . ?
C00E N003 C00L C00H 7.0(19) . . . . ?
C00E C00B C00G C00H 0.0(19) . . . . ?
C00F C009 C00I C00J -179.5(11) . . . . ?
C00G C00B C00E N003 1.0(18) . . . . ?
C00G C00B C00E C00F -176.2(11) . . . . ?
C00G C00H C00L N003 -6(2) . . . . ?
C00I C009 C00F C00E 123.2(11) . . . . ?
C00J C008 C00D C006 6.4(15) . . . . ?
C00K N005 C00C C00A -4.9(14) . . . . ?
C00K N005 C00C C00M 172.3(12) . . . . ?
C00K N005 C00Q C00P 28.6(15) . . . . ?
C00K N005 C00Q C00Y -91.6(14) . . . . ?
C00K N007 C00R C00U -109.5(15) . . . . ?
C00K N007 C00R C013 68.8(16) . . . . ?
C00K N007 C00V C00P -24(2) . . . . ?
C00K N007 C00V C011 -134.4(13) . . . . ?
C00L N003 C00E C00B -4.5(16) . . . . ?
C00L N003 C00E C00F 172.9(10) . . . . ?
C00M C00T C00W C00O 4.5(19) . . . . ?
C00N C00P C00Q N005 70.3(12) . . . . ?
C00N C00P C00Q C00Y -165.5(9) . . . . ?
C00N C00P C00V N007 -78.0(14) . . . . ?
C00N C00P C00V C011 36.4(14) . . . . ?
C00N C00P C010 C00X 162.2(13) . . . . ?
C00O C00A C00C N005 -177.9(10) . . . . ?
C00O C00A C00C C00M 4.9(17) . . . . ?
C00P C00N C012 C011 4.0(18) . . . . ?
C00P C00Q C00Y C00X 30.4(13) . . . . ?
C00P C00V C011 C012 -33.4(17) . . . . ?
C00Q N005 C00C C00A -176.1(10) . . . . ?
C00Q N005 C00C C00M 1.1(18) . . . . ?
C00Q N005 C00K Ir01 -177.9(8) . . . . ?
C00Q N005 C00K N007 -3.5(18) . . . . ?
C00Q C00P C00V N007 47.9(17) . . . . ?
C00Q C00P C00V C011 162.3(12) . . . . ?
C00Q C00P C010 C00X 38.9(14) . . . . ?
C00R N007 C00K Ir01 -15.8(15) . . . . ?
C00R N007 C00K N005 170.0(11) . . . . ?
C00R N007 C00V C00P 167.4(12) . . . . ?
C00R N007 C00V C011 57.0(17) . . . . ?
C00R C00U C68 C015 7(3) . . . . ?
C00R C013 C014 C015 -1(3) . . . . ?
C00S N004 C008 C00D -175.6(12) . . . . ?
C00S N004 C008 C00J -0.9(18) . . . . ?
C00U C00R C013 C014 -2(2) . . . . ?
C00V N007 C00K Ir01 175.2(11) . . . . ?
C00V N007 C00K N005 1.0(19) . . . . ?
C00V N007 C00R C00U 59.5(19) . . . . ?
C00V N007 C00R C013 -122.3(16) . . . . ?
C00V C00P C00Q N005 -50.4(15) . . . . ?
C00V C00P C00Q C00Y 73.8(13) . . . . ?
C00V C00P C010 C00X -78.9(15) . . . . ?
C00V C011 C012 C00N 18.8(19) . . . . ?
C00Y C00X C010 C00P -21.3(16) . . . . ?
C00Z N004 C008 C00D 30.2(19) . . . . ?
C00Z N004 C008 C00J -155.2(14) . . . . ?
C010 C00P C00Q N005 -167.4(11) . . . . ?
C010 C00P C00Q C00Y -43.3(12) . . . . ?
C010 C00P C00V N007 158.5(12) . . . . ?
C010 C00P C00V C011 -87.1(15) . . . . ?
C010 C00X C00Y C00Q -5.0(15) . . . . ?
C012 C00N C00P C00Q -149.4(12) . . . . ?
C012 C00N C00P C00V -25.7(15) . . . . ?
C012 C00N C00P C010 95.8(15) . . . . ?
C013 C00R C00U C68 0(3) . . . . ?
C013 C014 C015 C68 7(3) . . . . ?
C014 C015 C68 C00U -10(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.012 2978.9 289.8 ?
