# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Irdqxp1
_database_code_depnum_ccdc_archive 'CCDC 2101342'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

#2018ncs0668f

_audit_creation_date             2018-11-28
_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         'C42 H24 Ir N10, F6 P, C2 H3 N, 1[C4H10O]'
_chemical_formula_sum            'C48 H37 F6 Ir N11 O P'
_chemical_formula_weight         1121.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H24 F6 Ir N10 P C4H10O C2H3N'
_chemical_oxdiff_usercomment     Irdqxp3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   15.61910(10)
_cell_length_b                   17.9773(2)
_cell_length_c                   15.73360(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.8170(10)
_cell_angle_gamma                90
_cell_volume                     4376.77(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    62142
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.4770
_cell_measurement_theta_min      1.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0720
0 1 -1 0.0720
1 1 0 0.0720
-1 -1 0 0.0720
1 -1 -1 0.0120
-1 1 1 0.0120

_exptl_crystal_recrystallization_method 
'The material was recrystallised from ether by'
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 1.0000 0.0388 0.0392 0.0243
-0.0000 1.0000 -1.0000 -0.0388 -0.0392 -0.0243
1.0000 1.0000 0.0000 -0.0426 -0.0154 0.0402
-1.0000 -1.0000 -0.0000 0.0426 0.0154 -0.0402
1.0000 -1.0000 -1.0000 -0.0449 0.0518 -0.0213
-1.0000 1.0000 1.0000 0.0449 -0.0518 0.0213

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.701
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_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   -108.00  16.00   0.50    2.00    --  -19.10 -57.00-150.00  248
  2  ω   -108.00  16.00   0.50    2.00    --  -19.10 -57.00  60.00  248
  3  ω   -108.00  19.00   0.50    2.00    --  -19.10 -70.00-150.00  254
  4  ω    -54.00  70.00   0.50    2.00    --  -19.10  57.00 -30.00  248
  5  ω    -57.00  70.00   0.50    2.00    --  -19.10  70.00   0.00  254
  6  ω   -108.00  19.00   0.50    2.00    --  -19.10 -70.00  30.00  254
  7  ω   -108.00  19.00   0.50    2.00    --  -19.10 -70.00 150.00  254
  8  ω    -54.00  70.00   0.50    2.00    --  -19.10  57.00 150.00  248
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304520000
_diffrn_orient_matrix_UB_12      -0.0121484000
_diffrn_orient_matrix_UB_13      0.0266267000
_diffrn_orient_matrix_UB_21      0.0200777000
_diffrn_orient_matrix_UB_22      -0.0354281000
_diffrn_orient_matrix_UB_23      0.0037377000
_diffrn_orient_matrix_UB_31      0.0277822000
_diffrn_orient_matrix_UB_32      0.0124087000
_diffrn_orient_matrix_UB_33      0.0366964000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9970
_reflns_number_total             11289
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         3.846
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+6.2981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          
'Solvent masking used on what was believed to be highly disordered ether.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C34(H34), C12(H12), C11(H11), C37(H37), C2(H2), C7(H7), C40(H40),
 C3(H3), C32(H32), C13(H13), C33(H33), C51(H51), C4(H4), C21(H21), C48(H48),
 C41(H41), C19(H19), C50(H50), C43(H43), C49(H49), C18(H18), C20(H20), C42(H42)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C)
;
_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
Ir1 Ir 0.26295(2) 0.57632(2) 0.63582(2) 0.01871(4) Uani 1 1 d . . . . .
P1 P 0.65558(6) 0.46723(5) 0.85855(5) 0.03628(19) Uani 1 1 d . . . . .
F1 F 0.60133(16) 0.42377(10) 0.92200(13) 0.0409(5) Uani 1 1 d . . . . .
F3 F 0.68279(16) 0.38887(13) 0.82042(13) 0.0504(5) Uani 1 1 d . . . . .
F2 F 0.57149(13) 0.47045(12) 0.78841(13) 0.0444(5) Uani 1 1 d . . . . .
F6 F 0.70967(15) 0.50892(15) 0.79337(15) 0.0600(7) Uani 1 1 d . . . . .
F5 F 0.62927(18) 0.54465(12) 0.89707(16) 0.0586(6) Uani 1 1 d . . . . .
N1 N 0.17861(16) 0.59147(12) 0.52979(16) 0.0238(5) Uani 1 1 d . . . . .
F4 F 0.73922(16) 0.46495(14) 0.92947(14) 0.0566(6) Uani 1 1 d . . . . .
N31 N 0.33481(14) 0.54801(14) 0.74586(14) 0.0212(4) Uani 1 1 d . . . . .
N35 N 0.21148(15) 0.42798(12) 0.55900(16) 0.0236(5) Uani 1 1 d . . . . .
N5 N 0.14781(16) 0.57258(13) 0.77341(17) 0.0270(5) Uani 1 1 d . . . . .
N2 N 0.34636(16) 0.58556(12) 0.53564(15) 0.0236(5) Uani 1 1 d . . . . .
N34 N 0.30874(16) 0.35482(13) 0.70139(16) 0.0258(5) Uani 1 1 d . . . . .
N32 N 0.31258(15) 0.68353(13) 0.68881(16) 0.0256(5) Uani 1 1 d . . . . .
N4 N -0.00077(18) 0.58234(14) 0.6464(2) 0.0361(6) Uani 1 1 d . . . . .
C44 C 0.29835(18) 0.42745(15) 0.69654(18) 0.0233(5) Uani 1 1 d . . . . .
C45 C 0.25127(17) 0.46629(15) 0.62378(17) 0.0208(5) Uani 1 1 d . . . . .
C15 C 0.15563(18) 0.57723(14) 0.69087(19) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.3011(2) 0.59699(15) 0.45841(19) 0.0265(6) Uani 1 1 d . . . . .
C14 C 0.07807(19) 0.58292(15) 0.6277(2) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.4278(2) 0.61979(17) 0.39119(17) 0.0394(7) Uani 1 1 d . . . . .
C35 C 0.33909(17) 0.47476(16) 0.76623(17) 0.0234(5) Uani 1 1 d . . . . .
N33 N 0.40317(18) 0.80464(16) 0.7716(2) 0.0384(6) Uani 1 1 d . . . . .
C16 C 0.0655(2) 0.57248(16) 0.7951(2) 0.0320(7) Uani 1 1 d . . . . .
C9 C 0.43504(19) 0.58700(15) 0.54222(19) 0.0247(6) Uani 1 1 d . . . . .
C1 C 0.2065(2) 0.59529(15) 0.45274(19) 0.0274(6) Uani 1 1 d . . . . .
C10 C 0.4869(2) 0.56993(16) 0.61959(19) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.460673 0.557142 0.668671 0.033 Uiso 1 1 calc R . . . .
C46 C 0.22116(18) 0.35216(15) 0.56143(19) 0.0244(5) Uani 1 1 d . . . . .
C36 C 0.36238(18) 0.67560(17) 0.76440(19) 0.0271(6) Uani 1 1 d . . . . .
C5 C 0.0934(2) 0.58915(15) 0.5374(2) 0.0288(6) Uani 1 1 d . . . . .
C31 C 0.37035(18) 0.60088(17) 0.80075(18) 0.0261(6) Uani 1 1 d . . . . .
C34 C 0.3780(2) 0.45255(19) 0.84689(19) 0.0303(6) Uani 1 1 d . . . . .
H34 H 0.381370 0.401373 0.862025 0.036 Uiso 1 1 calc R . . . .
C47 C 0.27169(17) 0.31579(16) 0.63158(18) 0.0251(6) Uani 1 1 d . . . . .
C8 C 0.4750(2) 0.60510(18) 0.46915(19) 0.0322(7) Uani 1 1 d . . . . .
C12 C 0.6146(2) 0.59075(19) 0.5529(2) 0.0357(7) Uani 1 1 d . . . . .
H12 H 0.675875 0.592323 0.557323 0.043 Uiso 1 1 calc R . . . .
C11 C 0.5749(2) 0.57157(17) 0.6248(2) 0.0303(6) Uani 1 1 d . . . . .
H11 H 0.609504 0.559660 0.677448 0.036 Uiso 1 1 calc R . . . .
C37 C 0.4069(2) 0.73798(19) 0.8053(2) 0.0337(7) Uani 1 1 d . . . . .
H37 H 0.440959 0.730783 0.859455 0.040 Uiso 1 1 calc R . . . .
C2 C 0.1477(2) 0.59794(18) 0.3783(2) 0.0356(7) Uani 1 1 d . . . . .
H2 H 0.166952 0.600351 0.323598 0.043 Uiso 1 1 calc R . . . .
C7 C 0.3443(2) 0.61391(19) 0.3866(2) 0.0360(7) Uani 1 1 d . . . . .
H7 H 0.310255 0.621288 0.332427 0.043 Uiso 1 1 calc R . . . .
C40 C 0.2531(2) 0.76590(17) 0.5743(2) 0.0328(6) Uani 1 1 d . . . . .
H40 H 0.219999 0.726330 0.546566 0.039 Uiso 1 1 calc R . . . .
C3 C 0.0598(2) 0.59698(19) 0.3856(2) 0.0420(9) Uani 1 1 d . . . . .
H3 H 0.018486 0.599635 0.335405 0.050 Uiso 1 1 calc R . . . .
C32 C 0.4098(2) 0.58040(19) 0.8823(2) 0.0340(7) Uani 1 1 d . . . . .
H32 H 0.434812 0.616898 0.921735 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5657(2) 0.6070(2) 0.4770(2) 0.0397(8) Uani 1 1 d . . . . .
H13 H 0.593154 0.619868 0.428691 0.048 Uiso 1 1 calc R . . . .
C33 C 0.4116(2) 0.5062(2) 0.9046(2) 0.0349(7) Uani 1 1 d . . . . .
H33 H 0.436550 0.491837 0.960615 0.042 Uiso 1 1 calc R . . . .
C39 C 0.30602(19) 0.75325(16) 0.6520(2) 0.0284(6) Uani 1 1 d . . . . .
C51 C 0.1840(2) 0.30973(17) 0.4911(2) 0.0309(6) Uani 1 1 d . . . . .
H51 H 0.148705 0.333027 0.444721 0.037 Uiso 1 1 calc R . . . .
C4 C 0.0322(2) 0.59222(17) 0.4648(2) 0.0367(8) Uani 1 1 d . . . . .
H4 H -0.027690 0.591060 0.469762 0.044 Uiso 1 1 calc R . . . .
C21 C 0.0544(2) 0.56729(19) 0.8826(3) 0.0395(8) Uani 1 1 d . . . . .
H21 H 0.103417 0.565166 0.925563 0.047 Uiso 1 1 calc R . . . .
C17 C -0.0084(2) 0.57625(17) 0.7322(3) 0.0361(7) Uani 1 1 d . . . . .
C38 C 0.3534(2) 0.81348(18) 0.6940(2) 0.0339(7) Uani 1 1 d . . . . .
C48 C 0.2848(2) 0.23845(16) 0.6277(2) 0.0321(7) Uani 1 1 d . . . . .
H48 H 0.318511 0.213842 0.674168 0.039 Uiso 1 1 calc R . . . .
N61 N 0.0294(2) 0.7779(2) 0.5298(3) 0.0685(12) Uani 1 1 d . . . . .
C41 C 0.2490(2) 0.83576(18) 0.5379(2) 0.0398(8) Uani 1 1 d . . . . .
H41 H 0.213149 0.844294 0.485014 0.048 Uiso 1 1 calc R . . . .
C19 C -0.0999(3) 0.5680(2) 0.8430(3) 0.0570(12) Uani 1 1 d . . . . .
H19 H -0.155913 0.566063 0.860165 0.068 Uiso 1 1 calc R . . . .
C50 C 0.1989(2) 0.23405(18) 0.4894(2) 0.0374(7) Uani 1 1 d . . . . .
H50 H 0.174488 0.205666 0.441153 0.045 Uiso 1 1 calc R . . . .
C61 C 0.0157(3) 0.7778(2) 0.5995(4) 0.0535(11) Uani 1 1 d . . . . .
C43 C 0.3481(2) 0.88389(19) 0.6554(3) 0.0430(8) Uani 1 1 d . . . . .
H43 H 0.379727 0.924353 0.682896 0.052 Uiso 1 1 calc R . . . .
C49 C 0.2496(2) 0.19862(17) 0.5581(2) 0.0365(7) Uani 1 1 d . . . . .
H49 H 0.259413 0.146538 0.556004 0.044 Uiso 1 1 calc R . . . .
C18 C -0.0918(2) 0.5735(2) 0.7581(3) 0.0515(10) Uani 1 1 d . . . . .
H18 H -0.141853 0.575420 0.716416 0.062 Uiso 1 1 calc R . . . .
C20 C -0.0271(3) 0.5654(2) 0.9052(3) 0.0504(10) Uani 1 1 d . . . . .
H20 H -0.034324 0.562122 0.964066 0.060 Uiso 1 1 calc R . . . .
C42 C 0.2981(2) 0.89456(19) 0.5790(3) 0.0463(9) Uani 1 1 d . . . . .
H42 H 0.296074 0.942261 0.552775 0.056 Uiso 1 1 calc R . . . .
C62 C -0.0021(3) 0.7792(2) 0.6873(3) 0.0690(15) Uani 1 1 d . . . . .
H62A H -0.032118 0.825515 0.697762 0.104 Uiso 1 1 calc GR . . . .
H62B H 0.052403 0.776454 0.726303 0.104 Uiso 1 1 calc GR . . . .
H62C H -0.038577 0.736670 0.697496 0.104 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
Ir1 N1 1.999(2) . ?
Ir1 N31 1.997(2) . ?
Ir1 N2 2.183(2) . ?
Ir1 N32 2.199(2) . ?
Ir1 C45 1.993(3) . ?
Ir1 C15 1.989(3) . ?
P1 F1 1.598(2) . ?
P1 F3 1.611(2) . ?
P1 F2 1.598(2) . ?
P1 F6 1.601(2) . ?
P1 F5 1.594(3) . ?
P1 F4 1.599(2) . ?
N1 C1 1.344(4) . ?
N1 C5 1.353(4) . ?
N31 C35 1.355(4) . ?
N31 C31 1.352(4) . ?
N35 C45 1.314(4) . ?
N35 C46 1.371(3) . ?
N5 C15 1.323(4) . ?
N5 C16 1.374(4) . ?
N2 C6 1.336(4) . ?
N2 C9 1.375(4) . ?
N34 C44 1.317(3) . ?
N34 C47 1.364(4) . ?
N32 C36 1.337(4) . ?
N32 C39 1.379(4) . ?
N4 C14 1.304(4) . ?
N4 C17 1.376(5) . ?
C44 C45 1.453(4) . ?
C44 C35 1.463(4) . ?
C15 C14 1.462(4) . ?
C6 C1 1.469(4) . ?
C6 C7 1.426(4) . ?
C14 C5 1.477(5) . ?
N3 C8 1.368(4) . ?
N3 C7 1.301(5) . ?
C35 C34 1.389(4) . ?
N33 C37 1.308(4) . ?
N33 C38 1.365(5) . ?
C16 C21 1.414(5) . ?
C16 C17 1.416(5) . ?
C9 C10 1.401(4) . ?
C9 C8 1.418(4) . ?
C1 C2 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(4) . ?
C46 C47 1.425(4) . ?
C46 C51 1.403(4) . ?
C36 C31 1.459(4) . ?
C36 C37 1.426(4) . ?
C5 C4 1.386(4) . ?
C31 C32 1.395(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.379(5) . ?
C47 C48 1.408(4) . ?
C8 C13 1.407(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.406(4) . ?
C12 C13 1.359(5) . ?
C11 H11 0.9500 . ?
C37 H37 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C7 H7 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.398(5) . ?
C40 C41 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C39 C38 1.423(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.381(4) . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.369(5) . ?
C17 C18 1.418(5) . ?
C38 C43 1.402(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.360(5) . ?
N61 C61 1.145(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.410(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.363(7) . ?
C19 C20 1.396(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.403(5) . ?
C61 C62 1.446(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.355(6) . ?
C49 H49 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C42 H42 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 77.14(10) . . ?
N1 Ir1 N32 110.82(9) . . ?
N31 Ir1 N1 170.86(10) . . ?
N31 Ir1 N2 108.97(9) . . ?
N31 Ir1 N32 76.53(10) . . ?
N2 Ir1 N32 89.59(9) . . ?
C45 Ir1 N1 90.83(10) . . ?
C45 Ir1 N31 82.12(10) . . ?
C45 Ir1 N2 93.60(9) . . ?
C45 Ir1 N32 158.27(10) . . ?
C15 Ir1 N1 82.15(11) . . ?
C15 Ir1 N31 91.84(11) . . ?
C15 Ir1 N2 159.19(11) . . ?
C15 Ir1 N32 95.87(10) . . ?
C15 Ir1 C45 88.73(10) . . ?
F1 P1 F3 89.68(12) . . ?
F1 P1 F6 178.51(14) . . ?
F1 P1 F4 90.22(13) . . ?
F2 P1 F1 89.62(12) . . ?
F2 P1 F3 90.47(13) . . ?
F2 P1 F6 89.80(11) . . ?
F2 P1 F4 179.19(15) . . ?
F6 P1 F3 88.96(14) . . ?
F5 P1 F1 90.19(12) . . ?
F5 P1 F3 179.47(15) . . ?
F5 P1 F2 90.04(13) . . ?
F5 P1 F6 91.18(15) . . ?
F5 P1 F4 89.17(14) . . ?
F4 P1 F3 90.32(14) . . ?
F4 P1 F6 90.38(13) . . ?
C1 N1 Ir1 120.1(2) . . ?
C1 N1 C5 121.6(3) . . ?
C5 N1 Ir1 117.8(2) . . ?
C35 N31 Ir1 117.18(18) . . ?
C31 N31 Ir1 120.5(2) . . ?
C31 N31 C35 122.0(2) . . ?
C45 N35 C46 117.4(2) . . ?
C15 N5 C16 117.3(3) . . ?
C6 N2 Ir1 112.0(2) . . ?
C6 N2 C9 117.9(3) . . ?
C9 N2 Ir1 129.86(19) . . ?
C44 N34 C47 115.3(2) . . ?
C36 N32 Ir1 112.10(19) . . ?
C36 N32 C39 118.1(3) . . ?
C39 N32 Ir1 129.4(2) . . ?
C14 N4 C17 115.6(3) . . ?
N34 C44 C45 124.6(3) . . ?
N34 C44 C35 119.7(3) . . ?
C45 C44 C35 115.7(2) . . ?
N35 C45 Ir1 128.4(2) . . ?
N35 C45 C44 119.6(2) . . ?
C44 C45 Ir1 111.85(19) . . ?
N5 C15 Ir1 128.5(2) . . ?
N5 C15 C14 119.5(3) . . ?
C14 C15 Ir1 112.0(2) . . ?
N2 C6 C1 117.1(3) . . ?
N2 C6 C7 120.4(3) . . ?
C7 C6 C1 122.5(3) . . ?
N4 C14 C15 124.5(3) . . ?
N4 C14 C5 119.9(3) . . ?
C15 C14 C5 115.6(3) . . ?
C7 N3 C8 116.6(3) . . ?
N31 C35 C44 112.7(2) . . ?
N31 C35 C34 119.8(3) . . ?
C34 C35 C44 127.5(3) . . ?
C37 N33 C38 117.2(3) . . ?
N5 C16 C21 118.9(3) . . ?
N5 C16 C17 121.9(3) . . ?
C21 C16 C17 119.2(3) . . ?
N2 C9 C10 121.2(3) . . ?
N2 C9 C8 119.5(3) . . ?
C10 C9 C8 119.3(3) . . ?
N1 C1 C6 113.1(2) . . ?
N1 C1 C2 120.4(3) . . ?
C2 C1 C6 126.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
N35 C46 C47 121.7(3) . . ?
N35 C46 C51 119.1(3) . . ?
C51 C46 C47 119.2(3) . . ?
N32 C36 C31 117.1(3) . . ?
N32 C36 C37 120.4(3) . . ?
C37 C36 C31 122.5(3) . . ?
N1 C5 C14 112.2(3) . . ?
N1 C5 C4 120.1(3) . . ?
C4 C5 C14 127.7(3) . . ?
N31 C31 C36 113.0(3) . . ?
N31 C31 C32 119.6(3) . . ?
C32 C31 C36 127.4(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 C35 118.7(3) . . ?
C33 C34 H34 120.6 . . ?
N34 C47 C46 121.2(3) . . ?
N34 C47 C48 119.6(3) . . ?
C48 C47 C46 119.2(3) . . ?
N3 C8 C9 121.9(3) . . ?
N3 C8 C13 119.1(3) . . ?
C13 C8 C9 118.9(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N33 C37 C36 123.1(3) . . ?
N33 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C6 C7 H7 118.3 . . ?
N3 C7 C6 123.5(3) . . ?
N3 C7 H7 118.3 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 H32 120.6 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.4 . . ?
N32 C39 C40 121.1(3) . . ?
N32 C39 C38 119.5(3) . . ?
C40 C39 C38 119.4(3) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 C46 119.9(3) . . ?
C50 C51 H51 120.1 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
N4 C17 C16 121.2(3) . . ?
N4 C17 C18 119.4(4) . . ?
C16 C17 C18 119.4(4) . . ?
N33 C38 C39 121.6(3) . . ?
N33 C38 C43 119.1(3) . . ?
C43 C38 C39 119.3(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C51 C50 H50 119.6 . . ?
C51 C50 C49 120.7(3) . . ?
C49 C50 H50 119.6 . . ?
N61 C61 C62 178.8(5) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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 N1 C1 C6 -7.4(3) . . . . ?
Ir1 N1 C1 C2 173.2(2) . . . . ?
Ir1 N1 C5 C14 5.8(3) . . . . ?
Ir1 N1 C5 C4 -173.9(2) . . . . ?
Ir1 N31 C35 C44 7.8(3) . . . . ?
Ir1 N31 C35 C34 -171.2(2) . . . . ?
Ir1 N31 C31 C36 -9.6(3) . . . . ?
Ir1 N31 C31 C32 170.9(2) . . . . ?
Ir1 N2 C6 C1 -4.8(3) . . . . ?
Ir1 N2 C6 C7 172.0(2) . . . . ?
Ir1 N2 C9 C10 10.7(4) . . . . ?
Ir1 N2 C9 C8 -170.1(2) . . . . ?
Ir1 N32 C36 C31 -4.1(3) . . . . ?
Ir1 N32 C36 C37 174.3(2) . . . . ?
Ir1 N32 C39 C40 8.9(4) . . . . ?
Ir1 N32 C39 C38 -171.5(2) . . . . ?
Ir1 C15 C14 N4 177.8(2) . . . . ?
Ir1 C15 C14 C5 -1.8(3) . . . . ?
N1 C1 C2 C3 0.4(4) . . . . ?
N1 C5 C4 C3 0.6(4) . . . . ?
N31 C35 C34 C33 -0.1(4) . . . . ?
N31 C31 C32 C33 0.3(4) . . . . ?
N35 C46 C47 N34 3.5(4) . . . . ?
N35 C46 C47 C48 -175.2(3) . . . . ?
N35 C46 C51 C50 174.8(3) . . . . ?
N5 C15 C14 N4 -1.4(4) . . . . ?
N5 C15 C14 C5 179.0(2) . . . . ?
N5 C16 C21 C20 -178.5(3) . . . . ?
N5 C16 C17 N4 -1.9(4) . . . . ?
N5 C16 C17 C18 177.9(3) . . . . ?
N2 C6 C1 N1 7.9(4) . . . . ?
N2 C6 C1 C2 -172.8(3) . . . . ?
N2 C6 C7 N3 -0.6(5) . . . . ?
N2 C9 C10 C11 179.9(3) . . . . ?
N2 C9 C8 N3 -1.4(5) . . . . ?
N2 C9 C8 C13 179.4(3) . . . . ?
N34 C44 C45 Ir1 -173.0(2) . . . . ?
N34 C44 C45 N35 3.9(4) . . . . ?
N34 C44 C35 N31 169.6(2) . . . . ?
N34 C44 C35 C34 -11.5(4) . . . . ?
N34 C47 C48 C49 -178.9(3) . . . . ?
N32 C36 C31 N31 8.6(4) . . . . ?
N32 C36 C31 C32 -171.8(3) . . . . ?
N32 C36 C37 N33 -1.2(5) . . . . ?
N32 C39 C38 N33 -2.3(4) . . . . ?
N32 C39 C38 C43 178.5(3) . . . . ?
N4 C14 C5 N1 177.9(2) . . . . ?
N4 C14 C5 C4 -2.5(4) . . . . ?
N4 C17 C18 C19 -179.5(3) . . . . ?
C44 N34 C47 C46 -3.6(4) . . . . ?
C44 N34 C47 C48 175.1(3) . . . . ?
C44 C35 C34 C33 -178.9(3) . . . . ?
C45 N35 C46 C47 0.5(4) . . . . ?
C45 N35 C46 C51 -176.2(3) . . . . ?
C45 C44 C35 N31 -7.8(3) . . . . ?
C45 C44 C35 C34 171.0(3) . . . . ?
C15 N5 C16 C21 179.7(3) . . . . ?
C15 N5 C16 C17 0.8(4) . . . . ?
C15 C14 C5 N1 -2.5(3) . . . . ?
C15 C14 C5 C4 177.1(3) . . . . ?
C6 N2 C9 C10 -175.1(3) . . . . ?
C6 N2 C9 C8 4.0(4) . . . . ?
C6 C1 C2 C3 -178.9(3) . . . . ?
C14 N4 C17 C16 1.2(4) . . . . ?
C14 N4 C17 C18 -178.6(3) . . . . ?
C14 C5 C4 C3 -179.1(3) . . . . ?
N3 C8 C13 C12 -178.2(3) . . . . ?
C35 N31 C31 C36 176.9(2) . . . . ?
C35 N31 C31 C32 -2.7(4) . . . . ?
C35 C44 C45 Ir1 4.3(3) . . . . ?
C35 C44 C45 N35 -178.8(2) . . . . ?
C35 C34 C33 C32 -2.2(5) . . . . ?
N33 C38 C43 C42 -178.9(3) . . . . ?
C16 N5 C15 Ir1 -178.3(2) . . . . ?
C16 N5 C15 C14 0.8(4) . . . . ?
C16 C21 C20 C19 0.3(6) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C9 N2 C6 C1 -180.0(2) . . . . ?
C9 N2 C6 C7 -3.2(4) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C9 C8 C13 C12 1.0(5) . . . . ?
C1 N1 C5 C14 178.4(2) . . . . ?
C1 N1 C5 C4 -1.3(4) . . . . ?
C1 C6 C7 N3 176.0(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C10 C9 C8 N3 177.7(3) . . . . ?
C10 C9 C8 C13 -1.4(4) . . . . ?
C46 N35 C45 Ir1 172.3(2) . . . . ?
C46 N35 C45 C44 -3.9(4) . . . . ?
C46 C47 C48 C49 -0.2(4) . . . . ?
C46 C51 C50 C49 1.2(5) . . . . ?
C36 N32 C39 C40 -178.1(3) . . . . ?
C36 N32 C39 C38 1.5(4) . . . . ?
C36 C31 C32 C33 -179.2(3) . . . . ?
C5 N1 C1 C6 -179.8(2) . . . . ?
C5 N1 C1 C2 0.8(4) . . . . ?
C31 N31 C35 C44 -178.5(2) . . . . ?
C31 N31 C35 C34 2.6(4) . . . . ?
C31 C36 C37 N33 177.1(3) . . . . ?
C31 C32 C33 C34 2.1(5) . . . . ?
C47 N34 C44 C45 0.1(4) . . . . ?
C47 N34 C44 C35 -177.1(2) . . . . ?
C47 C46 C51 C50 -2.0(4) . . . . ?
C47 C48 C49 C50 -0.7(5) . . . . ?
C8 N3 C7 C6 3.2(5) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C37 N33 C38 C39 1.3(4) . . . . ?
C37 N33 C38 C43 -179.5(3) . . . . ?
C37 C36 C31 N31 -169.7(3) . . . . ?
C37 C36 C31 C32 9.8(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C7 C6 C1 N1 -168.8(3) . . . . ?
C7 C6 C1 C2 10.5(5) . . . . ?
C7 N3 C8 C9 -2.2(5) . . . . ?
C7 N3 C8 C13 176.9(3) . . . . ?
C40 C39 C38 N33 177.3(3) . . . . ?
C40 C39 C38 C43 -1.8(4) . . . . ?
C40 C41 C42 C43 -1.6(6) . . . . ?
C13 C12 C11 C10 -0.8(5) . . . . ?
C39 N32 C36 C31 -178.2(2) . . . . ?
C39 N32 C36 C37 0.2(4) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C39 C38 C43 C42 0.2(5) . . . . ?
C51 C46 C47 N34 -179.8(3) . . . . ?
C51 C46 C47 C48 1.5(4) . . . . ?
C51 C50 C49 C48 0.2(5) . . . . ?
C21 C16 C17 N4 179.1(3) . . . . ?
C21 C16 C17 C18 -1.0(5) . . . . ?
C17 N4 C14 C15 0.3(4) . . . . ?
C17 N4 C14 C5 179.9(3) . . . . ?
C17 C16 C21 C20 0.6(5) . . . . ?
C38 N33 C37 C36 0.4(5) . . . . ?
C38 C43 C42 C41 1.5(6) . . . . ?
C41 C40 C39 N32 -178.6(3) . . . . ?
C41 C40 C39 C38 1.7(4) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C20 C19 C18 C17 0.2(6) . . . . ?

_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 -0.824 0.250 0.130 405.9 82.6 C4H10O
2 -0.324 0.750 -0.278 405.9 79.8 C4H10O

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id Irdqxp3
_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 2.485
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_Irdqxp2
_database_code_depnum_ccdc_archive 'CCDC 2101343'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;

#2018ncs0968s

_audit_creation_date             2019-01-11
_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         'C50 H40 Ir N10, F6 P, 0.5[CH2Cl2]'
_chemical_formula_sum            'C50.50 H41 Cl F6 Ir N10 P'
_chemical_formula_weight         1160.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50H40F6 Ir N10 P'
_chemical_oxdiff_usercomment     Irdqxp31
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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'
P P 0.2955 0.4335 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.0555(5)
_cell_length_b                   17.4269(3)
_cell_length_c                   29.5696(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.009(4)
_cell_angle_gamma                90
_cell_volume                     9828.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.6720
_cell_measurement_theta_min      2.9890
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    6.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4616
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60261
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  16.00   0.50    3.00    --    0.00   0.00-180.00  142
  2  ω    -72.00  88.00   0.50    3.00    --    5.00  49.00-120.00  320
  3  ω   -132.00 -84.00   0.50   18.00    --  -90.00  59.00-174.53   96
  4  ω   -161.00-112.00   0.50   18.00    --  -90.00  59.00  84.70   98
  5  ω   -108.00 -34.00   0.50   18.00    --  -90.00  59.00  84.70  148
  6  ω   -179.00-117.00   0.50   18.00    --  -90.00  57.00 -83.31  124
  7  ω    -70.00 -29.00   0.50   18.00    --  -90.00  57.00 -83.31   82
  8  ω   -178.00 -78.00   0.50   18.00    --  -90.00  59.00 -31.67  200
  9  ω   -175.00-148.00   0.50   18.00    --  -90.00  59.00  55.72   54
 10  ω   -139.00-111.00   0.50   18.00    --  -90.00  59.00  18.06   56
 11  ω    -59.00 -24.00   0.50   18.00    --  -90.00  59.00  18.06   70
 12  ω   -178.00  -3.00   0.50   18.00    --  -90.00  58.00 136.08  350
 13  ω   -175.00-150.00   0.50   18.00    --  -90.00  56.00-128.56   50
 14  ω    -81.00 -55.00   0.50   18.00    --  -90.00  56.00-128.56   52
 15  ω    -35.00  -9.00   0.50   18.00    --  -90.00  56.00-128.56   52
 16  ω   -106.00 -80.00   0.50   18.00    --  -90.00  57.00 -83.31   52
 17  ω    -69.00 -38.00   0.50   18.00    --  -90.00  59.00-174.53   62
 18  ω   -178.00  -2.00   0.50   18.00    --  -90.00  10.00 150.00  352
 19  ω    -79.00  -2.00   0.50   18.00    --  -90.00  20.00   0.00  154
 20  ω   -144.00  -2.00   0.50   18.00    --  -90.00  59.00  55.72  284
 21  ω   -177.00 -27.00   0.50   18.00    --  -90.00  59.00 164.27  300
 22  ω   -179.00-110.00   0.50   18.00    --  -90.00  59.00  -5.56  138
 23  ω   -146.00-120.00   0.50   18.00    --  -90.00  39.00-120.00   52
 24  ω    -47.00 -20.00   0.50   18.00    --  -90.00  39.00-120.00   54
 25  ω   -158.00-131.00   0.50   18.00    --  -90.00  55.00 -70.74   54
 26  ω   -176.00-133.00   0.50   18.00    --  -90.00  59.00-131.77   86
 27  ω   -131.00 -97.00   0.50   18.00    --  -90.00  59.00-131.77   68
 28  ω   -177.00 -99.00   0.50   18.00    --  -90.00  20.00   0.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0742230500
_diffrn_orient_matrix_UB_12      -0.0060955500
_diffrn_orient_matrix_UB_13      -0.0046478500
_diffrn_orient_matrix_UB_21      0.0314652500
_diffrn_orient_matrix_UB_22      0.0009126500
_diffrn_orient_matrix_UB_23      0.0546064500
_diffrn_orient_matrix_UB_31      -0.0047846000
_diffrn_orient_matrix_UB_32      -0.0881624000
_diffrn_orient_matrix_UB_33      0.0008796000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6008
_reflns_number_total             8958
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_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         2.863
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.033
_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)+(0.0842P)²+16.5597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          
'Solvent masking routine was used due to highly disordered solvent (assumed to be DCM).,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C15(H15), C20(H20), C23(H23),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C45(H45), C50(H50), C53(H53)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C)
;
_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
Ir1 Ir 0.52617(2) 0.49919(2) 0.69628(2) 0.03947(11) Uani 1 1 d . . . . .
N1 N 0.4487(2) 0.4233(2) 0.66926(19) 0.0415(12) Uani 1 1 d . . . . .
N2 N 0.6414(2) 0.3979(2) 0.75650(19) 0.0417(11) Uani 1 1 d . . . . .
N3 N 0.5533(2) 0.2662(2) 0.72840(18) 0.0378(10) Uani 1 1 d . . . . .
N4 N 0.4404(2) 0.5705(2) 0.65254(19) 0.0415(11) Uani 1 1 d . . . . .
N5 N 0.3194(3) 0.6398(3) 0.5909(2) 0.0587(15) Uani 1 1 d . . . . .
N31 N 0.6091(3) 0.5669(2) 0.7276(2) 0.0443(12) Uani 1 1 d . . . . .
N32 N 0.4440(3) 0.5082(2) 0.7661(2) 0.0482(13) Uani 1 1 d . . . . .
N33 N 0.5544(3) 0.5933(3) 0.8297(2) 0.0545(14) Uani 1 1 d . . . . .
N34 N 0.5833(2) 0.5031(2) 0.64371(19) 0.0423(11) Uani 1 1 d . . . . .
N35 N 0.6676(3) 0.5376(3) 0.5846(2) 0.0615(16) Uani 1 1 d . . . . .
C1 C 0.5761(3) 0.4046(3) 0.7274(2) 0.0429(14) Uani 1 1 d . . . . .
C2 C 0.5332(3) 0.3365(3) 0.7144(2) 0.0395(13) Uani 1 1 d . . . . .
C3 C 0.4630(3) 0.3483(3) 0.6811(2) 0.0438(15) Uani 1 1 d . . . . .
C4 C 0.4139(3) 0.2924(3) 0.6597(2) 0.0472(15) Uani 1 1 d . . . . .
H4 H 0.422399 0.240005 0.668534 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3527(3) 0.3137(3) 0.6255(3) 0.0536(17) Uani 1 1 d . . . . .
H5 H 0.319681 0.275778 0.609781 0.064 Uiso 1 1 calc R . . . .
C6 C 0.3392(3) 0.3911(3) 0.6139(3) 0.0505(16) Uani 1 1 d . . . . .
H6 H 0.296504 0.406143 0.590889 0.061 Uiso 1 1 calc R . . . .
C7 C 0.3884(3) 0.4454(3) 0.6361(2) 0.0441(14) Uani 1 1 d . . . . .
C8 C 0.3845(3) 0.5287(4) 0.6283(2) 0.0461(14) Uani 1 1 d . . . . .
C9 C 0.3254(3) 0.5637(4) 0.5968(3) 0.0553(17) Uani 1 1 d . . . . .
H9 H 0.287977 0.532064 0.578896 0.066 Uiso 1 1 calc R . . . .
C10 C 0.6646(3) 0.3249(3) 0.7718(2) 0.0409(13) Uani 1 1 d . . . . .
C11 C 0.6211(3) 0.2596(3) 0.7574(2) 0.0398(13) Uani 1 1 d . . . . .
C12 C 0.6485(3) 0.1863(3) 0.7727(2) 0.0441(14) Uani 1 1 d . . . . .
H12 H 0.619072 0.142664 0.763320 0.053 Uiso 1 1 calc R . . . .
C13 C 0.7162(3) 0.1763(3) 0.8008(2) 0.0463(15) Uani 1 1 d . . . . .
C14 C 0.7595(3) 0.2410(3) 0.8156(2) 0.0489(15) Uani 1 1 d . . . . .
C15 C 0.7339(3) 0.3140(3) 0.8009(2) 0.0482(15) Uani 1 1 d . . . . .
H15 H 0.763786 0.357156 0.810853 0.058 Uiso 1 1 calc R . . . .
C16 C 0.7445(3) 0.0965(3) 0.8132(3) 0.0539(17) Uani 1 1 d . . . . .
H16A H 0.705798 0.059541 0.803782 0.081 Uiso 1 1 calc GR . . . .
H16B H 0.767714 0.092926 0.847538 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.778322 0.084994 0.796280 0.081 Uiso 1 1 calc GR . . . .
C17 C 0.8336(3) 0.2310(4) 0.8484(3) 0.0613(19) Uani 1 1 d . . . . .
H17A H 0.859071 0.279596 0.850678 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.857373 0.191203 0.835693 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.832342 0.215861 0.880014 0.092 Uiso 1 1 calc GR . . . .
C18 C 0.4363(3) 0.6486(3) 0.6466(2) 0.0424(14) Uani 1 1 d . . . . .
C19 C 0.3747(4) 0.6820(4) 0.6163(3) 0.0552(17) Uani 1 1 d . . . . .
C20 C 0.3712(4) 0.7634(3) 0.6115(3) 0.0588(18) Uani 1 1 d . . . . .
H20 H 0.330010 0.786440 0.590930 0.071 Uiso 1 1 calc R . . . .
C21 C 0.4254(4) 0.8082(3) 0.6356(3) 0.0613(19) Uani 1 1 d . . . . .
C22 C 0.4888(3) 0.7747(3) 0.6668(2) 0.0489(15) Uani 1 1 d . . . . .
C23 C 0.4919(3) 0.6962(3) 0.6708(2) 0.0470(15) Uani 1 1 d . . . . .
H23 H 0.533523 0.673275 0.690819 0.056 Uiso 1 1 calc R . . . .
C24 C 0.4210(5) 0.8948(4) 0.6309(4) 0.087(3) Uani 1 1 d . . . . .
H24A H 0.456892 0.913169 0.617290 0.130 Uiso 1 1 calc GR . . . .
H24B H 0.428947 0.917846 0.662387 0.130 Uiso 1 1 calc GR . . . .
H24C H 0.374516 0.909509 0.610079 0.130 Uiso 1 1 calc GR . . . .
C25 C 0.5492(4) 0.8225(3) 0.6936(3) 0.065(2) Uani 1 1 d . . . . .
H25A H 0.568267 0.849434 0.671196 0.097 Uiso 1 1 calc GR . . . .
H25B H 0.585538 0.789683 0.714376 0.097 Uiso 1 1 calc GR . . . .
H25C H 0.533688 0.860118 0.712852 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.5013(3) 0.5241(3) 0.7553(2) 0.0452(15) Uani 1 1 d . . . . .
C32 C 0.5565(3) 0.5692(3) 0.7886(2) 0.0479(15) Uani 1 1 d . . . . .
C33 C 0.6165(3) 0.5903(3) 0.7722(3) 0.0482(15) Uani 1 1 d . . . . .
C34 C 0.6762(3) 0.6316(3) 0.7971(3) 0.0558(18) Uani 1 1 d . . . . .
H34 H 0.682643 0.648440 0.828768 0.067 Uiso 1 1 calc R . . . .
C35 C 0.7259(3) 0.6476(4) 0.7745(3) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.767398 0.674660 0.791086 0.075 Uiso 1 1 calc R . . . .
C36 C 0.7156(3) 0.6246(3) 0.7285(3) 0.0607(19) Uani 1 1 d . . . . .
H36 H 0.749165 0.637291 0.713005 0.073 Uiso 1 1 calc R . . . .
C37 C 0.6561(3) 0.5828(3) 0.7045(3) 0.0485(16) Uani 1 1 d . . . . .
C38 C 0.6391(3) 0.5513(3) 0.6573(3) 0.0512(16) Uani 1 1 d . . . . .
C39 C 0.6789(3) 0.5674(4) 0.6266(3) 0.0558(17) Uani 1 1 d . . . . .
H39 H 0.716744 0.602599 0.637375 0.067 Uiso 1 1 calc R . . . .
C40 C 0.4405(4) 0.5336(3) 0.8096(3) 0.0515(16) Uani 1 1 d . . . . .
C41 C 0.4959(4) 0.5744(3) 0.8419(3) 0.0542(16) Uani 1 1 d . . . . .
C42 C 0.4912(5) 0.5964(4) 0.8858(3) 0.070(2) Uani 1 1 d . . . . .
H42 H 0.528789 0.623888 0.907202 0.084 Uiso 1 1 calc R . . . .
C43 C 0.4325(5) 0.5790(4) 0.8991(3) 0.081(3) Uani 1 1 d . . . . .
C44 C 0.3740(5) 0.5396(4) 0.8648(3) 0.073(2) Uani 1 1 d . . . . .
C45 C 0.3794(4) 0.5178(3) 0.8225(3) 0.0594(19) Uani 1 1 d . . . . .
H45 H 0.341527 0.491378 0.800694 0.071 Uiso 1 1 calc R . . . .
C46 C 0.4304(7) 0.6013(5) 0.9491(4) 0.109(4) Uani 1 1 d . . . . .
H46A H 0.393874 0.640009 0.946260 0.163 Uiso 1 1 calc GR . . . .
H46B H 0.475934 0.622226 0.967662 0.163 Uiso 1 1 calc GR . . . .
H46C H 0.419873 0.555709 0.965110 0.163 Uiso 1 1 calc GR . . . .
C47 C 0.3093(6) 0.5218(5) 0.8788(4) 0.090(3) Uani 1 1 d . . . . .
H47A H 0.291876 0.568955 0.889309 0.135 Uiso 1 1 calc GR . . . .
H47B H 0.320999 0.484327 0.904828 0.135 Uiso 1 1 calc GR . . . .
H47C H 0.272924 0.500460 0.851422 0.135 Uiso 1 1 calc GR . . . .
C48 C 0.5707(3) 0.4686(3) 0.5994(2) 0.0472(15) Uani 1 1 d . . . . .
C49 C 0.6139(4) 0.4870(3) 0.5709(3) 0.0506(16) Uani 1 1 d . . . . .
C50 C 0.5996(4) 0.4524(4) 0.5265(3) 0.0657(19) Uani 1 1 d . . . . .
H50 H 0.627287 0.465775 0.506793 0.079 Uiso 1 1 calc R . . . .
C51 C 0.5466(4) 0.3995(4) 0.5103(3) 0.0622(18) Uani 1 1 d . . . . .
C52 C 0.5053(4) 0.3804(4) 0.5405(3) 0.0617(18) Uani 1 1 d . . . . .
C53 C 0.5183(3) 0.4147(4) 0.5833(3) 0.0521(16) Uani 1 1 d . . . . .
H53 H 0.490470 0.401273 0.602898 0.063 Uiso 1 1 calc R . . . .
C54 C 0.5322(5) 0.3622(6) 0.4629(3) 0.089(3) Uani 1 1 d . . . . .
H54A H 0.547822 0.308624 0.467203 0.133 Uiso 1 1 calc GR . . . .
H54B H 0.557473 0.389444 0.444295 0.133 Uiso 1 1 calc GR . . . .
H54C H 0.481725 0.363858 0.446147 0.133 Uiso 1 1 calc GR . . . .
C55 C 0.4467(5) 0.3217(5) 0.5237(3) 0.082(2) Uani 1 1 d . . . . .
H55A H 0.423882 0.314606 0.548251 0.122 Uiso 1 1 calc GR . . . .
H55B H 0.466329 0.272748 0.517518 0.122 Uiso 1 1 calc GR . . . .
H55C H 0.412259 0.340041 0.494354 0.122 Uiso 1 1 calc GR . . . .
P1 P 0.66155(11) 0.78543(11) 0.59469(9) 0.0728(6) Uani 1 1 d . . . . .
F1 F 0.6821(2) 0.7149(2) 0.56701(17) 0.0868(14) Uani 1 1 d . . . . .
F2 F 0.6190(3) 0.8238(3) 0.5461(2) 0.1106(19) Uani 1 1 d . . . . .
F3 F 0.5974(3) 0.7388(3) 0.5982(3) 0.136(3) Uani 1 1 d . . . . .
F4 F 0.7101(3) 0.7464(3) 0.64246(19) 0.1024(17) Uani 1 1 d . . . . .
F5 F 0.7296(2) 0.8304(2) 0.59200(18) 0.0807(13) Uani 1 1 d . . . . .
F6 F 0.6446(3) 0.8546(3) 0.6235(2) 0.1046(18) Uani 1 1 d . . . . .


_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 N1 2.009(5) . ?
Ir1 N4 2.191(5) . ?
Ir1 N31 2.017(5) . ?
Ir1 N34 2.198(5) . ?
Ir1 C1 1.999(6) . ?
Ir1 C31 2.005(7) . ?
N1 C3 1.360(7) . ?
N1 C7 1.357(8) . ?
N2 C1 1.332(8) . ?
N2 C10 1.382(7) . ?
N3 C2 1.315(7) . ?
N3 C11 1.370(7) . ?
N4 C8 1.345(8) . ?
N4 C18 1.372(7) . ?
N5 C9 1.339(8) . ?
N5 C19 1.349(9) . ?
N31 C33 1.345(8) . ?
N31 C37 1.353(8) . ?
N32 C31 1.315(8) . ?
N32 C40 1.384(8) . ?
N33 C32 1.298(8) . ?
N33 C41 1.371(8) . ?
N34 C38 1.358(7) . ?
N34 C48 1.392(8) . ?
N35 C39 1.299(9) . ?
N35 C49 1.353(9) . ?
C1 C2 1.446(7) . ?
C2 C3 1.462(8) . ?
C3 C4 1.391(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(8) . ?
C7 C8 1.468(8) . ?
C8 C9 1.400(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(7) . ?
C10 C15 1.403(8) . ?
C11 C12 1.409(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(8) . ?
C13 C14 1.407(9) . ?
C13 C16 1.504(8) . ?
C14 C15 1.390(8) . ?
C14 C17 1.512(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.408(9) . ?
C18 C23 1.395(9) . ?
C19 C20 1.425(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.349(10) . ?
C21 C22 1.444(10) . ?
C21 C24 1.517(9) . ?
C22 C23 1.373(8) . ?
C22 C25 1.481(10) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.462(9) . ?
C32 C33 1.474(9) . ?
C33 C34 1.397(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(9) . ?
C37 C38 1.440(10) . ?
C38 C39 1.410(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.413(10) . ?
C40 C45 1.416(9) . ?
C41 C42 1.386(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(11) . ?
C43 C44 1.462(13) . ?
C43 C46 1.542(12) . ?
C44 C45 1.345(11) . ?
C44 C47 1.513(11) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.420(9) . ?
C48 C53 1.381(9) . ?
C49 C50 1.391(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(10) . ?
C51 C52 1.433(10) . ?
C51 C54 1.489(11) . ?
C52 C53 1.349(10) . ?
C52 C55 1.520(11) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
P1 F1 1.600(5) . ?
P1 F2 1.574(6) . ?
P1 F3 1.552(5) . ?
P1 F4 1.599(6) . ?
P1 F5 1.596(5) . ?
P1 F6 1.572(5) . ?

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
N1 Ir1 N4 76.67(19) . . ?
N1 Ir1 N31 174.31(18) . . ?
N1 Ir1 N34 104.31(19) . . ?
N4 Ir1 N34 92.90(17) . . ?
N31 Ir1 N4 108.93(19) . . ?
N31 Ir1 N34 76.7(2) . . ?
C1 Ir1 N1 81.7(2) . . ?
C1 Ir1 N4 158.4(2) . . ?
C1 Ir1 N31 92.7(2) . . ?
C1 Ir1 N34 93.1(2) . . ?
C1 Ir1 C31 90.1(2) . . ?
C31 Ir1 N1 96.8(2) . . ?
C31 Ir1 N4 91.7(2) . . ?
C31 Ir1 N31 82.2(2) . . ?
C31 Ir1 N34 158.9(2) . . ?
C3 N1 Ir1 117.0(4) . . ?
C7 N1 Ir1 120.5(4) . . ?
C7 N1 C3 122.0(5) . . ?
C1 N2 C10 117.2(5) . . ?
C2 N3 C11 115.1(4) . . ?
C8 N4 Ir1 112.4(4) . . ?
C8 N4 C18 117.5(5) . . ?
C18 N4 Ir1 130.1(4) . . ?
C9 N5 C19 116.2(6) . . ?
C33 N31 Ir1 116.9(4) . . ?
C33 N31 C37 123.5(5) . . ?
C37 N31 Ir1 119.5(4) . . ?
C31 N32 C40 117.3(6) . . ?
C32 N33 C41 116.5(6) . . ?
C38 N34 Ir1 111.9(4) . . ?
C38 N34 C48 116.0(5) . . ?
C48 N34 Ir1 132.1(4) . . ?
C39 N35 C49 115.8(6) . . ?
N2 C1 Ir1 128.5(4) . . ?
N2 C1 C2 119.0(5) . . ?
C2 C1 Ir1 112.5(4) . . ?
N3 C2 C1 125.5(5) . . ?
N3 C2 C3 118.7(5) . . ?
C1 C2 C3 115.7(5) . . ?
N1 C3 C2 113.0(5) . . ?
N1 C3 C4 119.5(5) . . ?
C4 C3 C2 127.4(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.4 . . ?
N1 C7 C6 119.8(5) . . ?
N1 C7 C8 112.8(5) . . ?
C6 C7 C8 127.5(6) . . ?
N4 C8 C7 117.2(5) . . ?
N4 C8 C9 120.9(5) . . ?
C9 C8 C7 121.9(6) . . ?
N5 C9 C8 122.8(6) . . ?
N5 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N2 C10 C11 121.8(5) . . ?
N2 C10 C15 119.7(5) . . ?
C15 C10 C11 118.5(5) . . ?
N3 C11 C10 121.4(5) . . ?
N3 C11 C12 119.4(5) . . ?
C12 C11 C10 119.2(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 C16 119.6(6) . . ?
C14 C13 C16 121.0(5) . . ?
C13 C14 C17 119.8(5) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 C17 120.0(6) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.1(6) . . ?
C14 C15 H15 119.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 119.9(6) . . ?
N4 C18 C23 121.1(5) . . ?
C23 C18 C19 119.0(5) . . ?
N5 C19 C18 122.5(6) . . ?
N5 C19 C20 118.7(6) . . ?
C18 C19 C20 118.8(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 C24 121.0(7) . . ?
C22 C21 C24 118.3(7) . . ?
C21 C22 C25 121.8(5) . . ?
C23 C22 C21 117.7(6) . . ?
C23 C22 C25 120.5(6) . . ?
C18 C23 H23 118.6 . . ?
C22 C23 C18 122.7(6) . . ?
C22 C23 H23 118.6 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N32 C31 Ir1 129.5(5) . . ?
N32 C31 C32 119.1(6) . . ?
C32 C31 Ir1 111.3(4) . . ?
N33 C32 C31 124.6(6) . . ?
N33 C32 C33 119.4(6) . . ?
C31 C32 C33 115.9(6) . . ?
N31 C33 C32 113.2(5) . . ?
N31 C33 C34 119.3(6) . . ?
C34 C33 C32 127.5(7) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.4(7) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(7) . . ?
C37 C36 H36 119.9 . . ?
N31 C37 C36 118.1(7) . . ?
N31 C37 C38 114.8(5) . . ?
C36 C37 C38 127.1(6) . . ?
N34 C38 C37 116.6(6) . . ?
N34 C38 C39 120.9(7) . . ?
C39 C38 C37 122.5(6) . . ?
N35 C39 C38 124.6(6) . . ?
N35 C39 H39 117.7 . . ?
C38 C39 H39 117.7 . . ?
N32 C40 C41 122.2(6) . . ?
N32 C40 C45 119.0(6) . . ?
C41 C40 C45 118.8(7) . . ?
N33 C41 C40 120.1(6) . . ?
N33 C41 C42 119.5(7) . . ?
C42 C41 C40 120.3(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(8) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 118.5(8) . . ?
C42 C43 C46 119.6(9) . . ?
C44 C43 C46 121.9(8) . . ?
C43 C44 C47 118.7(8) . . ?
C45 C44 C43 119.9(8) . . ?
C45 C44 C47 121.4(9) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(8) . . ?
C44 C45 H45 119.3 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N34 C48 C49 119.7(6) . . ?
C53 C48 N34 121.1(6) . . ?
C53 C48 C49 119.2(6) . . ?
N35 C49 C48 123.0(7) . . ?
N35 C49 C50 118.5(6) . . ?
C50 C49 C48 118.5(6) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(7) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C52 118.1(7) . . ?
C50 C51 C54 121.7(8) . . ?
C52 C51 C54 120.2(8) . . ?
C51 C52 C55 119.3(7) . . ?
C53 C52 C51 120.0(7) . . ?
C53 C52 C55 120.7(7) . . ?
C48 C53 H53 119.0 . . ?
C52 C53 C48 122.1(7) . . ?
C52 C53 H53 119.0 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F2 P1 F1 90.7(3) . . ?
F2 P1 F4 175.4(4) . . ?
F2 P1 F5 88.7(3) . . ?
F3 P1 F1 89.0(3) . . ?
F3 P1 F2 93.2(4) . . ?
F3 P1 F4 90.5(4) . . ?
F3 P1 F5 177.6(3) . . ?
F3 P1 F6 92.4(3) . . ?
F4 P1 F1 86.7(3) . . ?
F5 P1 F1 89.6(3) . . ?
F5 P1 F4 87.5(3) . . ?
F6 P1 F1 177.6(3) . . ?
F6 P1 F2 91.2(3) . . ?
F6 P1 F4 91.3(3) . . ?
F6 P1 F5 89.0(3) . . ?

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 N1 C3 C2 3.1(7) . . . . ?
Ir1 N1 C3 C4 -173.5(5) . . . . ?
Ir1 N1 C7 C6 172.4(4) . . . . ?
Ir1 N1 C7 C8 -7.4(7) . . . . ?
Ir1 N4 C8 C7 2.3(7) . . . . ?
Ir1 N4 C8 C9 -177.3(5) . . . . ?
Ir1 N4 C18 C19 -179.7(5) . . . . ?
Ir1 N4 C18 C23 -0.8(8) . . . . ?
Ir1 N31 C33 C32 -7.0(6) . . . . ?
Ir1 N31 C33 C34 174.4(4) . . . . ?
Ir1 N31 C37 C36 -175.0(4) . . . . ?
Ir1 N31 C37 C38 2.9(6) . . . . ?
Ir1 N34 C38 C37 7.5(6) . . . . ?
Ir1 N34 C38 C39 -174.2(4) . . . . ?
Ir1 N34 C48 C49 174.4(4) . . . . ?
Ir1 N34 C48 C53 -7.9(8) . . . . ?
Ir1 C1 C2 N3 177.9(5) . . . . ?
Ir1 C1 C2 C3 0.7(7) . . . . ?
Ir1 C31 C32 N33 180.0(5) . . . . ?
Ir1 C31 C32 C33 2.7(6) . . . . ?
N1 C3 C4 C5 2.5(10) . . . . ?
N1 C7 C8 N4 2.9(8) . . . . ?
N1 C7 C8 C9 -177.5(6) . . . . ?
N2 C1 C2 N3 -0.8(9) . . . . ?
N2 C1 C2 C3 -178.0(6) . . . . ?
N2 C10 C11 N3 -1.5(9) . . . . ?
N2 C10 C11 C12 177.7(6) . . . . ?
N2 C10 C15 C14 -177.8(6) . . . . ?
N3 C2 C3 N1 -179.8(5) . . . . ?
N3 C2 C3 C4 -3.5(10) . . . . ?
N3 C11 C12 C13 178.5(6) . . . . ?
N4 C8 C9 N5 -3.7(10) . . . . ?
N4 C18 C19 N5 -2.8(10) . . . . ?
N4 C18 C19 C20 178.8(6) . . . . ?
N4 C18 C23 C22 -178.0(6) . . . . ?
N5 C19 C20 C21 -179.0(7) . . . . ?
N31 C33 C34 C35 0.4(8) . . . . ?
N31 C37 C38 N34 -7.1(7) . . . . ?
N31 C37 C38 C39 174.6(5) . . . . ?
N32 C31 C32 N33 2.2(9) . . . . ?
N32 C31 C32 C33 -175.0(5) . . . . ?
N32 C40 C41 N33 3.1(9) . . . . ?
N32 C40 C41 C42 -177.8(6) . . . . ?
N32 C40 C45 C44 178.4(6) . . . . ?
N33 C32 C33 N31 -174.7(5) . . . . ?
N33 C32 C33 C34 3.7(9) . . . . ?
N33 C41 C42 C43 179.2(6) . . . . ?
N34 C38 C39 N35 -1.6(9) . . . . ?
N34 C48 C49 N35 -0.4(9) . . . . ?
N34 C48 C49 C50 -179.3(6) . . . . ?
N34 C48 C53 C52 -179.8(6) . . . . ?
N35 C49 C50 C51 178.9(6) . . . . ?
C1 N2 C10 C11 -0.1(8) . . . . ?
C1 N2 C10 C15 177.5(6) . . . . ?
C1 C2 C3 N1 -2.4(8) . . . . ?
C1 C2 C3 C4 173.9(6) . . . . ?
C2 N3 C11 C10 1.8(8) . . . . ?
C2 N3 C11 C12 -177.4(5) . . . . ?
C2 C3 C4 C5 -173.6(6) . . . . ?
C3 N1 C7 C6 1.0(9) . . . . ?
C3 N1 C7 C8 -178.9(5) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
C4 C5 C6 C7 1.6(10) . . . . ?
C5 C6 C7 N1 -0.9(9) . . . . ?
C5 C6 C7 C8 179.0(6) . . . . ?
C6 C7 C8 N4 -177.0(6) . . . . ?
C6 C7 C8 C9 2.6(10) . . . . ?
C7 N1 C3 C2 174.8(5) . . . . ?
C7 N1 C3 C4 -1.8(9) . . . . ?
C7 C8 C9 N5 176.8(6) . . . . ?
C8 N4 C18 C19 0.6(9) . . . . ?
C8 N4 C18 C23 179.5(6) . . . . ?
C9 N5 C19 C18 1.7(10) . . . . ?
C9 N5 C19 C20 -179.9(6) . . . . ?
C10 N2 C1 Ir1 -177.3(4) . . . . ?
C10 N2 C1 C2 1.1(8) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C11 N3 C2 C1 -0.7(9) . . . . ?
C11 N3 C2 C3 176.5(5) . . . . ?
C11 C10 C15 C14 -0.1(9) . . . . ?
C11 C12 C13 C14 1.2(9) . . . . ?
C11 C12 C13 C16 -175.4(6) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C12 C13 C14 C17 177.3(6) . . . . ?
C13 C14 C15 C10 0.7(10) . . . . ?
C15 C10 C11 N3 -179.1(6) . . . . ?
C15 C10 C11 C12 0.1(9) . . . . ?
C16 C13 C14 C15 175.4(6) . . . . ?
C16 C13 C14 C17 -6.1(9) . . . . ?
C17 C14 C15 C10 -177.9(6) . . . . ?
C18 N4 C8 C7 -178.0(5) . . . . ?
C18 N4 C8 C9 2.4(9) . . . . ?
C18 C19 C20 C21 -0.5(11) . . . . ?
C19 N5 C9 C8 1.5(10) . . . . ?
C19 C18 C23 C22 0.8(9) . . . . ?
C19 C20 C21 C22 0.5(11) . . . . ?
C19 C20 C21 C24 -179.0(7) . . . . ?
C20 C21 C22 C23 0.2(10) . . . . ?
C20 C21 C22 C25 179.8(7) . . . . ?
C21 C22 C23 C18 -0.9(9) . . . . ?
C23 C18 C19 N5 178.3(6) . . . . ?
C23 C18 C19 C20 -0.1(10) . . . . ?
C24 C21 C22 C23 179.8(7) . . . . ?
C24 C21 C22 C25 -0.6(10) . . . . ?
C25 C22 C23 C18 179.5(6) . . . . ?
C31 N32 C40 C41 -0.6(8) . . . . ?
C31 N32 C40 C45 179.7(5) . . . . ?
C31 C32 C33 N31 2.7(7) . . . . ?
C31 C32 C33 C34 -178.9(5) . . . . ?
C32 N33 C41 C40 -2.8(8) . . . . ?
C32 N33 C41 C42 178.1(6) . . . . ?
C32 C33 C34 C35 -178.0(6) . . . . ?
C33 N31 C37 C36 1.0(8) . . . . ?
C33 N31 C37 C38 178.9(5) . . . . ?
C33 C34 C35 C36 1.4(9) . . . . ?
C34 C35 C36 C37 -2.1(10) . . . . ?
C35 C36 C37 N31 0.9(9) . . . . ?
C35 C36 C37 C38 -176.7(6) . . . . ?
C36 C37 C38 N34 170.6(6) . . . . ?
C36 C37 C38 C39 -7.7(9) . . . . ?
C37 N31 C33 C32 177.0(5) . . . . ?
C37 N31 C33 C34 -1.6(8) . . . . ?
C37 C38 C39 N35 176.6(6) . . . . ?
C38 N34 C48 C49 -2.0(8) . . . . ?
C38 N34 C48 C53 175.7(5) . . . . ?
C39 N35 C49 C48 1.8(9) . . . . ?
C39 N35 C49 C50 -179.3(6) . . . . ?
C40 N32 C31 Ir1 -179.2(4) . . . . ?
C40 N32 C31 C32 -1.9(8) . . . . ?
C40 C41 C42 C43 0.1(10) . . . . ?
C41 N33 C32 C31 0.2(8) . . . . ?
C41 N33 C32 C33 177.4(5) . . . . ?
C41 C40 C45 C44 -1.3(9) . . . . ?
C41 C42 C43 C44 -2.7(11) . . . . ?
C41 C42 C43 C46 177.3(7) . . . . ?
C42 C43 C44 C45 3.3(10) . . . . ?
C42 C43 C44 C47 -178.9(7) . . . . ?
C43 C44 C45 C40 -1.3(10) . . . . ?
C45 C40 C41 N33 -177.2(5) . . . . ?
C45 C40 C41 C42 1.9(9) . . . . ?
C46 C43 C44 C45 -176.7(7) . . . . ?
C46 C43 C44 C47 1.1(11) . . . . ?
C47 C44 C45 C40 -179.0(6) . . . . ?
C48 N34 C38 C37 -175.4(5) . . . . ?
C48 N34 C38 C39 3.0(8) . . . . ?
C48 C49 C50 C51 -2.1(10) . . . . ?
C49 N35 C39 C38 -0.8(9) . . . . ?
C49 C48 C53 C52 -2.1(10) . . . . ?
C49 C50 C51 C52 0.3(10) . . . . ?
C49 C50 C51 C54 -179.4(7) . . . . ?
C50 C51 C52 C53 0.8(10) . . . . ?
C50 C51 C52 C55 -179.6(7) . . . . ?
C51 C52 C53 C48 0.2(10) . . . . ?
C53 C48 C49 N35 -178.1(6) . . . . ?
C53 C48 C49 C50 3.0(9) . . . . ?
C54 C51 C52 C53 -179.6(7) . . . . ?
C54 C51 C52 C55 0.0(11) . . . . ?
C55 C52 C53 C48 -179.5(7) . . . . ?

_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 0.536 0.000 0.500 784.6 77.2 0.5DCM
2 -0.409 0.500 0.000 784.6 77.2 0.5DCM

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id Irdqxp31
_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 3.971
_oxdiff_exptl_absorpt_empirical_full_min 0.662
