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

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

data_yanzhb_1225_1
_database_code_depnum_ccdc_archive 'CCDC 2054624'
loop_
_audit_author_name
_audit_author_address
'Zhi-Bo Yan'
;Lanzhou University
China
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H38 Cl Ir N4'
_chemical_formula_sum            'C36 H38 Cl Ir N4'
_chemical_formula_weight         754.35
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
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'

_cell_length_a                   26.9599(4)
_cell_length_b                   26.9599(4)
_cell_length_c                   11.3490(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7143.7(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    15637
_cell_measurement_temperature    270.82(19)
_cell_measurement_theta_max      75.1180
_cell_measurement_theta_min      3.2590
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.462
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.077
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_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
####################################################################### 
# 
# 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_yanzhb_0120
_database_code_depnum_ccdc_archive 'CCDC 2068360'
loop_
_audit_author_name
_audit_author_address
'Zhi-Bo Yan'
;lanzhou university
China
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.11.30 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5622)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H23 N O Si'
_chemical_formula_sum            'C15 H23 N O Si'
_chemical_formula_weight         261.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   17.07243(19)
_cell_length_b                   17.07243(19)
_cell_length_c                   21.9046(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6384.49(18)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    149.96(10)
_cell_measurement_theta_max      76.0020
_cell_measurement_theta_min      3.2820
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37532
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9382
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.231
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.96(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   4.00   1.00    0.15    --  -46.32  19.00 -90.00   29
  2  ω    -69.00 -44.00   1.00    0.70    -- -102.00  61.00  90.00   25
  3  ω    -69.00 -44.00   1.00    0.70    -- -102.00  61.00 120.00   25
  4  ω   -105.00 -79.00   1.00    0.70    -- -102.00   2.00  52.00   26
  5  ω   -174.00-149.00   1.00    0.70    -- -102.00   2.00  52.00   25
  6  ω    -96.00 -67.00   1.00    0.15    --  -46.32-137.00 -13.00   29
  7  ω     27.00  89.00   1.00    0.15    --   46.32-132.00 163.00   62
  8  ω    151.00 176.00   1.00    0.70    --  103.99  45.00 -30.00   25
  9  ω     92.00 175.00   1.00    0.70    --  103.99  45.00  60.00   83
 10  ω     92.00 143.00   1.00    0.70    --  103.99  45.00 -30.00   51
 11  ω     42.00 103.00   1.00    0.70    --  103.99-132.00 163.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0022570000
_diffrn_orient_matrix_UB_12      0.0280819000
_diffrn_orient_matrix_UB_13      -0.0668239000
_diffrn_orient_matrix_UB_21      -0.0016613000
_diffrn_orient_matrix_UB_22      -0.0856912000
_diffrn_orient_matrix_UB_23      -0.0219361000
_diffrn_orient_matrix_UB_31      -0.0902076000
_diffrn_orient_matrix_UB_32      0.0023644000
_diffrn_orient_matrix_UB_33      -0.0012432000
_diffrn_oxdiff_digest_frames     
;
0135eaa85b0fc23eb8080f5303423b02ff00029e143
;
_diffrn_oxdiff_digest_hkl        
;
01322a70647203d8bf3e07b78c3fff9dbee268
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2853
_reflns_number_total             3209
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.083
_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)+(0.0762P)²+2.7684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H11A,H11B), C12(H14A,H14B), C14(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H2), C2(H4), C4(H7), C5(H6), C7(H10)
2.c Idealised Me refined as rotating group:
 C9(H12A,H12B,H12C), C11(H16A,H16B,H16C), C13(H15A,H15B,H15C), C15(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.80438(3) 0.67998(3) 0.11202(2) 0.04248(17) Uani 1 1 d . . . . .
O1 O 0.88929(6) 0.62922(6) -0.23205(5) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.83387(8) 0.69134(7) -0.01703(6) 0.0375(3) Uani 1 1 d . . . . .
H2 H 0.832154 0.741664 -0.015861 0.045 Uiso 1 1 calc R . . . .
C1 C 0.84814(8) 0.64774(8) -0.06847(7) 0.0344(3) Uani 1 1 d . . . . .
C2 C 0.86128(9) 0.67273(9) -0.12840(7) 0.0355(3) Uani 1 1 d . . . . .
H4 H 0.861172 0.725513 -0.138893 0.043 Uiso 1 1 calc R . . . .
C3 C 0.87443(8) 0.61471(9) -0.17118(7) 0.0353(3) Uani 1 1 d . . . . .
C4 C 0.87454(9) 0.53478(9) -0.15529(7) 0.0390(3) Uani 1 1 d . . . . .
H7 H 0.884319 0.497319 -0.185154 0.047 Uiso 1 1 calc R . . . .
C5 C 0.86043(9) 0.51140(9) -0.09639(8) 0.0412(4) Uani 1 1 d . . . . .
H6 H 0.859912 0.458436 -0.086460 0.049 Uiso 1 1 calc R . . . .
C6 C 0.84675(9) 0.56831(9) -0.05113(7) 0.0373(3) Uani 1 1 d . . . . .
C7 C 0.83001(10) 0.56666(9) 0.01274(7) 0.0429(4) Uani 1 1 d . . . . .
H10 H 0.824997 0.521829 0.036532 0.051 Uiso 1 1 calc R . . . .
C8 C 0.82256(10) 0.64224(9) 0.03310(7) 0.0396(3) Uani 1 1 d . . . . .
C9 C 0.88615(13) 0.70863(11) -0.25151(8) 0.0547(5) Uani 1 1 d . . . . .
H12A H 0.897238 0.711408 -0.294423 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.924283 0.738710 -0.229424 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.834824 0.729361 -0.243828 0.082 Uiso 1 1 calc GR . . . .
C10 C 0.74816(14) 0.77383(11) 0.10605(8) 0.0568(5) Uani 1 1 d . . . . .
H11A H 0.745858 0.798061 0.146067 0.068 Uiso 1 1 calc R . . . .
H11B H 0.776151 0.809205 0.079128 0.068 Uiso 1 1 calc R . . . .
C11 C 0.66472(17) 0.76335(16) 0.08205(13) 0.0817(7) Uani 1 1 d . . . . .
H16A H 0.666281 0.737764 0.043046 0.123 Uiso 1 1 calc GR . . . .
H16B H 0.640285 0.813702 0.077810 0.123 Uiso 1 1 calc GR . . . .
H16C H 0.635192 0.732003 0.110237 0.123 Uiso 1 1 calc GR . . . .
C12 C 0.74809(13) 0.60407(11) 0.15450(9) 0.0559(5) Uani 1 1 d . . . . .
H14A H 0.698067 0.596252 0.134410 0.067 Uiso 1 1 calc R . . . .
H14B H 0.776555 0.554948 0.152751 0.067 Uiso 1 1 calc R . . . .
C13 C 0.73339(17) 0.62524(16) 0.22169(10) 0.0766(7) Uani 1 1 d . . . . .
H15A H 0.703870 0.673021 0.223861 0.115 Uiso 1 1 calc GR . . . .
H15B H 0.782632 0.632074 0.242170 0.115 Uiso 1 1 calc GR . . . .
H15C H 0.704488 0.583875 0.241013 0.115 Uiso 1 1 calc GR . . . .
C14 C 0.90084(13) 0.69663(13) 0.15015(9) 0.0614(5) Uani 1 1 d . . . . .
H13A H 0.931932 0.731463 0.124925 0.074 Uiso 1 1 calc R . . . .
H13B H 0.891831 0.722738 0.188851 0.074 Uiso 1 1 calc R . . . .
C15 C 0.94757(15) 0.62207(16) 0.16178(11) 0.0740(6) Uani 1 1 d . . . . .
H17A H 0.953406 0.593655 0.124239 0.111 Uiso 1 1 calc GR . . . .
H17B H 0.920417 0.590109 0.190972 0.111 Uiso 1 1 calc GR . . . .
H17C H 0.998341 0.635487 0.177459 0.111 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C8 1.8708(16) . ?
Si1 C10 1.872(2) . ?
Si1 C12 1.8626(18) . ?
Si1 C14 1.868(2) . ?
O1 C3 1.3796(18) . ?
O1 C9 1.422(2) . ?
N1 C1 1.3723(19) . ?
N1 C8 1.3948(19) . ?
C1 C2 1.398(2) . ?
C1 C6 1.408(2) . ?
C2 C3 1.382(2) . ?
C3 C4 1.408(2) . ?
C4 C5 1.372(2) . ?
C5 C6 1.408(2) . ?
C6 C7 1.428(2) . ?
C7 C8 1.371(2) . ?
C10 C11 1.529(4) . ?
C12 C13 1.536(3) . ?
C14 C15 1.524(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Si1 C10 108.38(8) . . ?
C12 Si1 C8 107.91(8) . . ?
C12 Si1 C10 111.46(10) . . ?
C12 Si1 C14 109.71(10) . . ?
C14 Si1 C8 108.62(9) . . ?
C14 Si1 C10 110.67(10) . . ?
C3 O1 C9 117.00(12) . . ?
C1 N1 C8 110.18(12) . . ?
N1 C1 C2 129.33(13) . . ?
N1 C1 C6 107.33(13) . . ?
C2 C1 C6 123.34(13) . . ?
C3 C2 C1 116.36(14) . . ?
O1 C3 C2 123.82(14) . . ?
O1 C3 C4 114.37(13) . . ?
C2 C3 C4 121.81(14) . . ?
C5 C4 C3 120.95(14) . . ?
C4 C5 C6 119.38(14) . . ?
C1 C6 C7 106.65(13) . . ?
C5 C6 C1 118.16(14) . . ?
C5 C6 C7 135.19(15) . . ?
C8 C7 C6 108.58(13) . . ?
N1 C8 Si1 122.91(11) . . ?
C7 C8 Si1 129.80(12) . . ?
C7 C8 N1 107.26(13) . . ?
C11 C10 Si1 113.67(15) . . ?
C13 C12 Si1 113.53(15) . . ?
C15 C14 Si1 114.16(16) . . ?

_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 2.247
_oxdiff_exptl_absorpt_empirical_full_min 0.383
####################################################################### 
# 
# 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_yanzhb_1105_3
_database_code_depnum_ccdc_archive 'CCDC 2054626'
loop_
_audit_author_name
_audit_author_address
'Zhi-Bo Yan'
;Lanzhou University
China
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 Cl Ir N3'
_chemical_formula_sum            'C34 H33 Cl Ir N3'
_chemical_formula_weight         711.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6492(2)
_cell_length_b                   11.05361(16)
_cell_length_c                   16.4956(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.7731(15)
_cell_angle_gamma                90
_cell_volume                     2782.80(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      69.8560
_cell_measurement_theta_min      9.0630
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    10.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         3.524
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 110.00   1.00    1.00    --   54.00-125.00 120.00   84
  2  ω     38.00 104.00   1.00    2.00    --  108.00 -50.00  60.00   66
  3  ω     99.00 125.00   1.00    2.00    --  108.00 -38.00 -60.00   26
  4  ω     72.00 103.00   1.00    1.00    --   54.00  57.00  30.00   31
  5  ω     37.00  69.00   1.00    1.00    --    0.00  57.00  30.00   32
  6  ω     25.00 123.00   1.00    1.00    --   54.00  77.00-120.00   98
  7  ω     86.00 174.00   1.00    2.00    --  108.00  63.00-150.00   88
  8  ω     55.00  80.00   1.00    2.00    --  108.00 -38.00 -60.00   25
  9  ω     44.00 137.00   1.00    2.00    --  108.00 -77.00-120.00   93
 10  ω     42.00 125.00   1.00    2.00    --  108.00 -38.00-180.00   83
 11  ω     28.00  71.00   1.00    1.00    --   54.00  38.00-120.00   43
 12  ω     -5.00  30.00   1.00    1.00    --    0.00  57.00-180.00   35
 13  ω     37.00 145.00   1.00    2.00    --  108.00 -91.00  90.00  108
 14  ω      8.00  70.00   1.00    1.00    --   54.00 -99.00 -60.00   62
 15  ω    -20.00  29.00   1.00    1.00    --    0.00  57.00  30.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0497177000
_diffrn_orient_matrix_UB_12      -0.0750366000
_diffrn_orient_matrix_UB_13      -0.0533638000
_diffrn_orient_matrix_UB_21      0.0690319000
_diffrn_orient_matrix_UB_22      0.1011559000
_diffrn_orient_matrix_UB_23      0.0071820000
_diffrn_orient_matrix_UB_31      0.0542847000
_diffrn_orient_matrix_UB_32      -0.0597440000
_diffrn_orient_matrix_UB_33      0.0792118000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4653
_reflns_number_total             4916
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H15(0.021) H7(0.021) H14A(0.029) H14B(0.029) H13A(0.033)
 H13B(0.033) H12A(0.026) H12B(0.026) H10A(0.032) H10B(0.032) H9A(0.045)
 H9B(0.045) H8A(0.031) H8B(0.031) H2(0.023) H3(0.028) H4(0.028) H5(0.026)
 H18(0.027) H19(0.036) H20(0.035) H21(0.029) H22(0.025) H24(0.024) H25(0.026)
 H26(0.026) H30(0.03) H31(0.034) H32(0.032) H33(0.027) H34A(0.053) H34B(0.053)
 H34C(0.053)
 Fixed X: H15(-0.147657) H7(-0.0185) H14A(-0.280893) H14B(-0.289747) H13A(-
 0.260739) H13B(-0.321425) H12A(-0.155862) H12B(-0.211054) H10A(-0.148933)
 H10B(-0.193152) H9A(-0.069905) H9B(-0.037095) H8A(0.064329) H8B(0.020818)
 H2(0.199056) H3(0.293831) H4(0.256865) H5(0.123712) H18(-0.163683) H19(-
 0.203775) H20(-0.219218) H21(-0.193614) H22(-0.14675) H24(-0.114389) H25(-
 0.155968) H26(-0.094173) H30(0.081706) H31(0.168018) H32(0.194002)
 H33(0.129495) H34A(0.000093) H34B(0.080004) H34C(-0.004114)
 Fixed Y: H15(0.668043) H7(0.815587) H14A(0.566638) H14B(0.707139)
 H13A(0.591289) H13B(0.704294) H12A(0.719974) H12B(0.831473) H10A(0.947102)
 H10B(0.876356) H9A(0.878939) H9B(0.97948) H8A(0.849455) H8B(0.743047)
 H2(0.393433) H3(0.548242) H4(0.747246) H5(0.79311) H18(0.352559) H19(0.160307)
 H20(0.123012) H21(0.275793) H22(0.464202) H24(0.530909) H25(0.526703)
 H26(0.389459) H30(0.08388) H31(-0.045211) H32(-0.001484) H33(0.16667)
 H34A(0.245711) H34B(0.217634) H34C(0.136436)
 Fixed Z: H15(0.033339) H7(0.230386) H14A(0.064504) H14B(0.047297)
 H13A(0.204414) H13B(0.175559) H12A(0.26342) H12B(0.221409) H10A(0.134355)
 H10B(0.052931) H9A(0.005651) H9B(0.07312) H8A(0.136421) H8B(0.077902)
 H2(0.353601) H3(0.40781) H4(0.375675) H5(0.286383) H18(0.200819) H19(0.147509)
 H20(0.00678) H21(-0.079861) H22(-0.0275) H24(0.315542) H25(0.441547)
 H26(0.541896) H30(0.463159) H31(0.40531) H32(0.275028) H33(0.205544)
 H34A(0.596985) H34B(0.557075) H34C(0.535647)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.01258(2) 0.38335(2) 0.23088(2) 0.01221(5) Uani 1 1 d . . . . .
Cl1 Cl 0.06578(4) 0.34744(6) 0.10511(4) 0.02503(14) Uani 1 1 d . . . . .
N1 N -0.11683(13) 0.5412(2) 0.12605(12) 0.0153(4) Uani 1 1 d . . . . .
N2 N -0.00080(14) 0.6395(2) 0.21299(14) 0.0155(4) Uani 1 1 d . . . . .
N3 N 0.06995(14) 0.22607(19) 0.29080(13) 0.0163(4) Uani 1 1 d . . . . .
C1 C -0.04198(15) 0.5355(2) 0.18473(14) 0.0125(5) Uani 1 1 d . . . . .
C2 C -0.15973(16) 0.6535(2) 0.08833(15) 0.0172(5) Uani 1 1 d . . . . .
H15 H -0.147657 0.668043 0.033339 0.021 Uiso 1 1 calc R U . . .
C3 C -0.13039(17) 0.7611(2) 0.14715(15) 0.0186(5) Uani 1 1 d . . . . .
C4 C -0.03165(17) 0.7592(2) 0.18345(16) 0.0178(5) Uani 1 1 d . . . . .
H7 H -0.018500 0.815587 0.230386 0.021 Uiso 1 1 calc R U . . .
C5 C -0.25818(17) 0.6456(3) 0.08399(17) 0.0244(6) Uani 1 1 d . . . . .
H14A H -0.280893 0.566638 0.064504 0.029 Uiso 1 1 calc R U . . .
H14B H -0.289747 0.707139 0.047297 0.029 Uiso 1 1 calc R U . . .
C6 C -0.26573(18) 0.6670(3) 0.17396(18) 0.0279(6) Uani 1 1 d . . . . .
H13A H -0.260739 0.591289 0.204414 0.033 Uiso 1 1 calc R U . . .
H13B H -0.321425 0.704294 0.175559 0.033 Uiso 1 1 calc R U . . .
C7 C -0.18909(17) 0.7522(2) 0.21120(16) 0.0218(6) Uani 1 1 d . . . . .
H12A H -0.155862 0.719974 0.263420 0.026 Uiso 1 1 calc R U . . .
H12B H -0.211054 0.831473 0.221409 0.026 Uiso 1 1 calc R U . . .
C8 C -0.1419(2) 0.8802(2) 0.09836(19) 0.0270(6) Uani 1 1 d . . . . .
H10A H -0.148933 0.947102 0.134355 0.032 Uiso 1 1 calc R U . . .
H10B H -0.193152 0.876356 0.052931 0.032 Uiso 1 1 calc R U . . .
C9 C -0.0582(2) 0.8969(3) 0.0646(2) 0.0377(8) Uani 1 1 d . . . . .
H9A H -0.069905 0.878939 0.005651 0.045 Uiso 1 1 calc R U . . .
H9B H -0.037095 0.979480 0.073120 0.045 Uiso 1 1 calc R U . . .
C10 C 0.00959(18) 0.8083(3) 0.11349(18) 0.0261(6) Uani 1 1 d . . . . .
H8A H 0.064329 0.849455 0.136421 0.031 Uiso 1 1 calc R U . . .
H8B H 0.020818 0.743047 0.077902 0.031 Uiso 1 1 calc R U . . .
C11 C 0.08163(17) 0.6206(2) 0.26816(16) 0.0154(5) Uani 1 1 d . . . . .
C12 C 0.10274(16) 0.4983(2) 0.28646(15) 0.0147(5) Uani 1 1 d . . . . .
C13 C 0.18334(16) 0.4732(3) 0.33981(16) 0.0195(5) Uani 1 1 d . . . . .
H2 H 0.199056 0.393433 0.353601 0.023 Uiso 1 1 calc R U . . .
C14 C 0.24032(17) 0.5664(3) 0.37253(16) 0.0229(6) Uani 1 1 d . . . . .
H3 H 0.293831 0.548242 0.407810 0.028 Uiso 1 1 calc R U . . .
C15 C 0.21841(17) 0.6856(3) 0.35326(17) 0.0234(6) Uani 1 1 d . . . . .
H4 H 0.256865 0.747246 0.375675 0.028 Uiso 1 1 calc R U . . .
C16 C 0.13862(18) 0.7131(3) 0.30020(16) 0.0216(6) Uani 1 1 d . . . . .
H5 H 0.123712 0.793110 0.286383 0.026 Uiso 1 1 calc R U . . .
C17 C -0.14973(15) 0.4259(2) 0.09165(15) 0.0153(5) Uani 1 1 d . . . . .
C18 C -0.16808(17) 0.3363(3) 0.14473(16) 0.0221(6) Uani 1 1 d . . . . .
H18 H -0.163683 0.352559 0.200819 0.027 Uiso 1 1 calc R U . . .
C19 C -0.1932(2) 0.2217(3) 0.11246(18) 0.0301(7) Uani 1 1 d . . . . .
H19 H -0.203775 0.160307 0.147509 0.036 Uiso 1 1 calc R U . . .
C20 C -0.20228(19) 0.1992(3) 0.02835(19) 0.0289(6) Uani 1 1 d . . . . .
H20 H -0.219218 0.123012 0.006780 0.035 Uiso 1 1 calc R U . . .
C21 C -0.18606(18) 0.2906(3) -0.02322(17) 0.0244(6) Uani 1 1 d . . . . .
H21 H -0.193614 0.275793 -0.079861 0.029 Uiso 1 1 calc R U . . .
C22 C -0.15880(17) 0.4039(3) 0.00765(16) 0.0207(5) Uani 1 1 d . . . . .
H22 H -0.146750 0.464202 -0.027500 0.025 Uiso 1 1 calc R U . . .
C23 C -0.03303(16) 0.3869(2) 0.33595(15) 0.0149(5) Uani 1 1 d . . . . .
C24 C -0.09128(16) 0.4722(2) 0.35464(16) 0.0199(5) Uani 1 1 d . . . . .
H24 H -0.114389 0.530909 0.315542 0.024 Uiso 1 1 calc R U . . .
C25 C -0.11537(17) 0.4709(3) 0.43079(17) 0.0221(6) Uani 1 1 d . . . . .
H25 H -0.155968 0.526703 0.441547 0.026 Uiso 1 1 calc R U . . .
C26 C -0.07921(18) 0.3872(2) 0.49040(17) 0.0218(6) Uani 1 1 d . . . . .
H26 H -0.094173 0.389459 0.541896 0.026 Uiso 1 1 calc R U . . .
C27 C -0.02093(17) 0.2994(2) 0.47558(16) 0.0195(5) Uani 1 1 d . . . . .
C28 C 0.00051(16) 0.2966(2) 0.39674(15) 0.0154(5) Uani 1 1 d . . . . .
C29 C 0.05614(16) 0.2048(2) 0.36872(15) 0.0168(5) Uani 1 1 d . . . . .
C30 C 0.0923(2) 0.1010(2) 0.41107(18) 0.0249(6) Uani 1 1 d . . . . .
H30 H 0.081706 0.083880 0.463159 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1438(2) 0.0234(3) 0.37653(18) 0.0282(6) Uani 1 1 d . . . . .
H31 H 0.168018 -0.045211 0.405310 0.034 Uiso 1 1 calc R U . . .
C32 C 0.15877(19) 0.0487(3) 0.29906(18) 0.0264(6) Uani 1 1 d . . . . .
H32 H 0.194002 -0.001484 0.275028 0.032 Uiso 1 1 calc R U . . .
C33 C 0.12025(19) 0.1500(3) 0.25821(17) 0.0224(6) Uani 1 1 d . . . . .
H33 H 0.129495 0.166670 0.205544 0.027 Uiso 1 1 calc R U . . .
C34 C 0.0173(2) 0.2173(3) 0.54793(17) 0.0351(7) Uani 1 1 d . . . . .
H34A H 0.000093 0.245711 0.596985 0.053 Uiso 1 1 calc R U . . .
H34B H 0.080004 0.217634 0.557075 0.053 Uiso 1 1 calc R U . . .
H34C H -0.004114 0.136436 0.535647 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4329(6) . ?
Ir1 N3 2.101(2) . ?
Ir1 C1 1.962(2) . ?
Ir1 C12 1.968(2) . ?
Ir1 C23 2.015(2) . ?
N1 C1 1.346(3) . ?
N1 C2 1.481(3) . ?
N1 C17 1.442(3) . ?
N2 C1 1.350(3) . ?
N2 C4 1.455(3) . ?
N2 C11 1.420(3) . ?
N3 C29 1.370(3) . ?
N3 C33 1.342(3) . ?
C2 H15 0.9800 . ?
C3 C2 1.540(4) . ?
C3 C7 1.549(3) . ?
C4 C3 1.529(3) . ?
C4 H7 0.9800 . ?
C4 C10 1.540(3) . ?
C5 C2 1.529(4) . ?
C5 H14A 0.9700 . ?
C5 H14B 0.9700 . ?
C6 C5 1.533(4) . ?
C6 H13A 0.9700 . ?
C6 H13B 0.9700 . ?
C7 C6 1.542(4) . ?
C7 H12A 0.9700 . ?
C7 H12B 0.9700 . ?
C8 C3 1.532(3) . ?
C8 H10A 0.9700 . ?
C8 H10B 0.9700 . ?
C9 C8 1.543(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C9 1.536(4) . ?
C10 H8A 0.9700 . ?
C10 H8B 0.9700 . ?
C12 C11 1.409(3) . ?
C12 C13 1.397(3) . ?
C13 H2 0.9300 . ?
C13 C14 1.391(4) . ?
C14 H3 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H4 0.9300 . ?
C15 C16 1.391(4) . ?
C16 C11 1.383(4) . ?
C16 H5 0.9300 . ?
C17 C18 1.394(4) . ?
C17 C22 1.383(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(4) . ?
C23 C28 1.430(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(4) . ?
C27 C28 1.413(3) . ?
C27 C34 1.513(4) . ?
C28 C29 1.476(3) . ?
C29 C30 1.396(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ir1 Cl1 94.30(6) . . ?
C1 Ir1 Cl1 90.60(7) . . ?
C1 Ir1 N3 174.87(8) . . ?
C1 Ir1 C12 80.41(10) . . ?
C1 Ir1 C23 96.36(10) . . ?
C12 Ir1 Cl1 99.05(7) . . ?
C12 Ir1 N3 97.30(9) . . ?
C12 Ir1 C23 86.61(10) . . ?
C23 Ir1 Cl1 171.70(7) . . ?
C23 Ir1 N3 78.88(9) . . ?
C1 N1 C2 125.7(2) . . ?
C1 N1 C17 114.8(2) . . ?
C17 N1 C2 119.1(2) . . ?
C1 N2 C4 124.1(2) . . ?
C1 N2 C11 113.1(2) . . ?
C11 N2 C4 122.4(2) . . ?
C29 N3 Ir1 116.36(17) . . ?
C33 N3 Ir1 123.85(17) . . ?
C33 N3 C29 119.8(2) . . ?
N1 C1 Ir1 123.66(18) . . ?
N1 C1 N2 118.8(2) . . ?
N2 C1 Ir1 117.55(17) . . ?
N1 C2 H15 111.4 . . ?
N1 C2 C3 109.8(2) . . ?
N1 C2 C5 109.3(2) . . ?
C3 C2 H15 111.4 . . ?
C5 C2 H15 111.4 . . ?
C5 C2 C3 103.3(2) . . ?
C2 C3 C7 104.0(2) . . ?
C4 C3 C2 111.7(2) . . ?
C4 C3 C7 115.6(2) . . ?
C4 C3 C8 102.1(2) . . ?
C8 C3 C2 110.4(2) . . ?
C8 C3 C7 113.3(2) . . ?
N2 C4 C3 112.1(2) . . ?
N2 C4 H7 108.5 . . ?
N2 C4 C10 114.1(2) . . ?
C3 C4 H7 108.5 . . ?
C3 C4 C10 104.8(2) . . ?
C10 C4 H7 108.5 . . ?
C2 C5 H14A 111.0 . . ?
C2 C5 H14B 111.0 . . ?
C2 C5 C6 103.8(2) . . ?
H14A C5 H14B 109.0 . . ?
C6 C5 H14A 111.0 . . ?
C6 C5 H14B 111.0 . . ?
C5 C6 H13A 110.7 . . ?
C5 C6 H13B 110.7 . . ?
C5 C6 C7 105.1(2) . . ?
H13A C6 H13B 108.8 . . ?
C7 C6 H13A 110.7 . . ?
C7 C6 H13B 110.7 . . ?
C3 C7 H12A 110.3 . . ?
C3 C7 H12B 110.3 . . ?
C6 C7 C3 107.1(2) . . ?
C6 C7 H12A 110.3 . . ?
C6 C7 H12B 110.3 . . ?
H12A C7 H12B 108.6 . . ?
C3 C8 H10A 110.5 . . ?
C3 C8 H10B 110.5 . . ?
C3 C8 C9 106.4(2) . . ?
H10A C8 H10B 108.6 . . ?
C9 C8 H10A 110.5 . . ?
C9 C8 H10B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 C8 106.1(2) . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C4 C10 H8A 110.7 . . ?
C4 C10 H8B 110.7 . . ?
C9 C10 C4 105.2(2) . . ?
C9 C10 H8A 110.7 . . ?
C9 C10 H8B 110.7 . . ?
H8A C10 H8B 108.8 . . ?
C12 C11 N2 114.5(2) . . ?
C16 C11 N2 123.6(2) . . ?
C16 C11 C12 121.8(2) . . ?
C11 C12 Ir1 114.19(18) . . ?
C13 C12 Ir1 128.3(2) . . ?
C13 C12 C11 117.5(2) . . ?
C12 C13 H2 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H2 119.7 . . ?
C13 C14 H3 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H3 119.6 . . ?
C14 C15 H4 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H4 120.1 . . ?
C11 C16 C15 119.5(3) . . ?
C11 C16 H5 120.3 . . ?
C15 C16 H5 120.3 . . ?
C18 C17 N1 119.1(2) . . ?
C22 C17 N1 119.9(2) . . ?
C22 C17 C18 121.0(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 120.5 . . ?
C21 C22 C17 118.9(3) . . ?
C21 C22 H22 120.5 . . ?
C24 C23 Ir1 125.24(19) . . ?
C24 C23 C28 118.3(2) . . ?
C28 C23 Ir1 116.42(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 118.4(2) . . ?
C26 C27 C34 116.1(2) . . ?
C28 C27 C34 125.5(2) . . ?
C23 C28 C29 114.2(2) . . ?
C27 C28 C23 120.4(2) . . ?
C27 C28 C29 125.4(2) . . ?
N3 C29 C28 113.7(2) . . ?
N3 C29 C30 118.7(2) . . ?
C30 C29 C28 127.6(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 H32 120.9 . . ?
N3 C33 C32 123.1(2) . . ?
N3 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N3 C29 C28 1.3(3) . . . . ?
Ir1 N3 C29 C30 179.6(2) . . . . ?
Ir1 N3 C33 C32 178.7(2) . . . . ?
Ir1 C12 C11 N2 0.0(3) . . . . ?
Ir1 C12 C11 C16 -178.3(2) . . . . ?
Ir1 C12 C13 C14 178.71(19) . . . . ?
Ir1 C23 C24 C25 -176.5(2) . . . . ?
Ir1 C23 C28 C27 173.66(18) . . . . ?
Ir1 C23 C28 C29 -7.0(3) . . . . ?
N1 C17 C18 C19 -174.9(2) . . . . ?
N1 C17 C22 C21 176.6(2) . . . . ?
N2 C4 C3 C2 -45.8(3) . . . . ?
N2 C4 C3 C7 72.9(3) . . . . ?
N2 C4 C3 C8 -163.8(2) . . . . ?
N2 C4 C10 C9 153.6(2) . . . . ?
N3 C29 C30 C31 2.3(4) . . . . ?
C1 N1 C2 C3 -22.7(3) . . . . ?
C1 N1 C2 C5 -135.4(2) . . . . ?
C1 N1 C17 C18 57.9(3) . . . . ?
C1 N1 C17 C22 -119.2(3) . . . . ?
C1 N2 C4 C3 24.5(3) . . . . ?
C1 N2 C4 C10 -94.5(3) . . . . ?
C1 N2 C11 C12 -3.2(3) . . . . ?
C1 N2 C11 C16 175.0(2) . . . . ?
C2 N1 C1 Ir1 -178.93(17) . . . . ?
C2 N1 C1 N2 0.0(3) . . . . ?
C2 N1 C17 C18 -129.6(2) . . . . ?
C2 N1 C17 C22 53.4(3) . . . . ?
C2 C3 C7 C6 -16.1(3) . . . . ?
C3 C4 C10 C9 30.5(3) . . . . ?
C3 C7 C6 C5 -9.1(3) . . . . ?
C4 N2 C1 Ir1 178.36(17) . . . . ?
C4 N2 C1 N1 -0.6(3) . . . . ?
C4 N2 C11 C12 -176.6(2) . . . . ?
C4 N2 C11 C16 1.7(4) . . . . ?
C4 C3 C2 N1 44.2(3) . . . . ?
C4 C3 C2 C5 160.7(2) . . . . ?
C4 C3 C7 C6 -139.0(2) . . . . ?
C4 C10 C9 C8 -9.3(3) . . . . ?
C6 C5 C2 N1 75.4(3) . . . . ?
C6 C5 C2 C3 -41.5(3) . . . . ?
C7 C3 C2 N1 -81.2(2) . . . . ?
C7 C3 C2 C5 35.3(2) . . . . ?
C7 C6 C5 C2 31.1(3) . . . . ?
C8 C3 C2 N1 157.0(2) . . . . ?
C8 C3 C2 C5 -86.5(3) . . . . ?
C8 C3 C7 C6 103.7(3) . . . . ?
C9 C8 C3 C2 -85.3(3) . . . . ?
C9 C8 C3 C4 33.7(3) . . . . ?
C9 C8 C3 C7 158.6(3) . . . . ?
C10 C4 C3 C2 78.5(3) . . . . ?
C10 C4 C3 C7 -162.8(2) . . . . ?
C10 C4 C3 C8 -39.5(3) . . . . ?
C10 C9 C8 C3 -15.3(3) . . . . ?
C11 N2 C1 Ir1 5.1(3) . . . . ?
C11 N2 C1 N1 -173.9(2) . . . . ?
C11 N2 C4 C3 -162.9(2) . . . . ?
C11 N2 C4 C10 78.1(3) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C12 C11 N2 179.4(2) . . . . ?
C13 C12 C11 C16 1.1(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C15 C16 C11 N2 -179.4(2) . . . . ?
C15 C16 C11 C12 -1.2(4) . . . . ?
C17 N1 C1 Ir1 -6.9(3) . . . . ?
C17 N1 C1 N2 172.0(2) . . . . ?
C17 N1 C2 C3 165.6(2) . . . . ?
C17 N1 C2 C5 52.9(3) . . . . ?
C17 C18 C19 C20 -2.1(4) . . . . ?
C18 C17 C22 C21 -0.4(4) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C21 C22 C17 -1.5(4) . . . . ?
C22 C17 C18 C19 2.1(4) . . . . ?
C23 C24 C25 C26 2.3(4) . . . . ?
C23 C28 C29 N3 3.5(3) . . . . ?
C23 C28 C29 C30 -174.6(3) . . . . ?
C24 C23 C28 C27 -3.9(4) . . . . ?
C24 C23 C28 C29 175.4(2) . . . . ?
C24 C25 C26 C27 -2.5(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C25 C26 C27 C34 177.0(3) . . . . ?
C26 C27 C28 C23 3.8(4) . . . . ?
C26 C27 C28 C29 -175.5(2) . . . . ?
C27 C28 C29 N3 -177.1(2) . . . . ?
C27 C28 C29 C30 4.8(4) . . . . ?
C28 C23 C24 C25 0.9(4) . . . . ?
C28 C29 C30 C31 -179.7(3) . . . . ?
C29 N3 C33 C32 0.9(4) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C32 C33 N3 1.0(5) . . . . ?
C33 N3 C29 C28 179.3(2) . . . . ?
C33 N3 C29 C30 -2.5(4) . . . . ?
C34 C27 C28 C23 -173.5(3) . . . . ?
C34 C27 C28 C29 7.2(4) . . . . ?

_olex2_date_sample_data_collection 2020-11-05
_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 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.689
