# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_indrerk_5_bdpmeoh_16oct17_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1955141'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_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         'C26 H25 B F2 N6'
_chemical_formula_sum            'C26 H25 B F2 N6'
_chemical_formula_weight         470.33
_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 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.780(3)
_cell_length_b                   10.3596(9)
_cell_length_c                   15.8174(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.308(5)
_cell_angle_gamma                90
_cell_volume                     4715.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    149.9
_cell_measurement_theta_max      26.073
_cell_measurement_theta_min      2.453
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0988 before and 0.0575 after correction. The Ratio of minimum to maximum transmission is 0.9152. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58472
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_min         2.452
_diffrn_ambient_temperature      149.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3900
_reflns_number_total             4850
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.066
_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)+(0.0465P)²+5.1769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
B1 B 0.86269(6) 0.67533(16) 0.37515(11) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.88893(5) 0.75410(17) 0.22885(10) 0.0281(4) Uani 1 1 d . . . . .
F1 F 0.88041(3) 0.77775(9) 0.42247(6) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.85537(4) 0.71681(13) 0.28276(8) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.86942(6) 0.77317(17) 0.14908(10) 0.0296(4) Uani 1 1 d . . . . .
H2 H 0.885822 0.799185 0.099973 0.036 Uiso 1 1 calc R . . . .
F2 F 0.89424(3) 0.57326(9) 0.37955(6) 0.0297(2) Uani 1 1 d . . . . .
N2 N 0.81481(4) 0.63358(12) 0.40890(8) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.82244(5) 0.74816(15) 0.15297(9) 0.0221(3) Uani 1 1 d . . . . .
N3 N 0.53980(4) 0.73493(13) 0.01213(8) 0.0226(3) Uani 1 1 d . . . . .
C4 C 0.81318(5) 0.71337(14) 0.23824(9) 0.0186(3) Uani 1 1 d . . . . .
N4 N 0.54463(4) 0.60644(13) -0.00236(8) 0.0254(3) Uani 1 1 d . . . . .
C5 C 0.77208(5) 0.67952(13) 0.27970(9) 0.0181(3) Uani 1 1 d . . . . .
N5 N 0.46758(4) 0.80664(14) 0.06673(9) 0.0288(3) Uani 1 1 d . . . . .
C6 C 0.77264(5) 0.64277(14) 0.36457(9) 0.0195(3) Uani 1 1 d . . . . .
N6 N 0.46571(5) 0.92012(16) 0.10906(10) 0.0401(4) Uani 1 1 d . . . . .
C7 C 0.73629(5) 0.60749(15) 0.42090(10) 0.0232(3) Uani 1 1 d . . . . .
C8 C 0.75762(6) 0.57677(16) 0.49647(10) 0.0273(4) Uani 1 1 d . . . . .
H8 H 0.742210 0.549536 0.546343 0.033 Uiso 1 1 calc R . . . .
C9 C 0.80559(6) 0.59218(15) 0.48785(10) 0.0250(3) Uani 1 1 d . . . . .
C10 C 0.93855(6) 0.7719(2) 0.25460(13) 0.0453(5) Uani 1 1 d . . . . .
H10A H 0.940646 0.839413 0.297856 0.068 Uiso 1 1 calc GR . . . .
H10B H 0.956864 0.797297 0.205253 0.068 Uiso 1 1 calc GR . . . .
H10C H 0.950697 0.690705 0.277558 0.068 Uiso 1 1 calc GR . . . .
C11 C 0.79001(6) 0.75566(17) 0.07903(10) 0.0276(4) Uani 1 1 d . . . . .
H11A H 0.770982 0.677286 0.076664 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.807987 0.763434 0.026831 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.769800 0.831189 0.085106 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.68500(5) 0.60363(17) 0.40520(11) 0.0303(4) Uani 1 1 d . . . . .
H12A H 0.675627 0.680190 0.372963 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.668647 0.602409 0.459382 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.677131 0.525768 0.372986 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.84280(6) 0.56514(17) 0.55118(10) 0.0328(4) Uani 1 1 d . . . . .
H13A H 0.858135 0.483496 0.537165 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.829087 0.558928 0.607607 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.865671 0.635216 0.550442 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.72756(5) 0.68072(14) 0.23134(9) 0.0184(3) Uani 1 1 d . . . . .
C15 C 0.70553(5) 0.79571(15) 0.21008(10) 0.0247(3) Uani 1 1 d . . . . .
H15 H 0.718436 0.875233 0.228730 0.030 Uiso 1 1 calc R . . . .
C16 C 0.66513(5) 0.79640(15) 0.16220(10) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.650681 0.876265 0.148629 0.028 Uiso 1 1 calc R . . . .
C17 C 0.64536(5) 0.68148(14) 0.13363(9) 0.0178(3) Uani 1 1 d . . . . .
C18 C 0.66702(5) 0.56614(14) 0.15639(10) 0.0227(3) Uani 1 1 d . . . . .
H18 H 0.653935 0.486402 0.138584 0.027 Uiso 1 1 calc R . . . .
C19 C 0.70723(5) 0.56609(15) 0.20444(10) 0.0233(3) Uani 1 1 d . . . . .
H19 H 0.721245 0.486208 0.219378 0.028 Uiso 1 1 calc R . . . .
C20 C 0.58293(5) 0.57463(15) 0.03936(10) 0.0239(3) Uani 1 1 d . . . . .
H20 H 0.595464 0.489816 0.040587 0.029 Uiso 1 1 calc R . . . .
C21 C 0.60306(5) 0.68061(14) 0.08178(9) 0.0190(3) Uani 1 1 d . . . . .
C22 C 0.57370(5) 0.78216(15) 0.06268(9) 0.0210(3) Uani 1 1 d . . . . .
H22 H 0.576781 0.868806 0.081553 0.025 Uiso 1 1 calc R . . . .
C23 C 0.49573(5) 0.79628(17) -0.00805(10) 0.0270(4) Uani 1 1 d . . . . .
H23A H 0.501408 0.883370 -0.031588 0.032 Uiso 1 1 calc R . . . .
H23B H 0.479060 0.744791 -0.051348 0.032 Uiso 1 1 calc R . . . .
C24 C 0.44374(7) 0.8905(2) 0.17988(13) 0.0494(5) Uani 1 1 d . . . . .
H24 H 0.436602 0.951214 0.222891 0.059 Uiso 1 1 calc R . . . .
C25 C 0.43239(7) 0.7606(2) 0.18391(13) 0.0499(6) Uani 1 1 d . . . . .
H25 H 0.416679 0.717222 0.228274 0.060 Uiso 1 1 calc R . . . .
C26 C 0.44853(6) 0.7086(2) 0.11077(12) 0.0393(4) Uani 1 1 d . . . . .
H26 H 0.446754 0.620694 0.094018 0.047 Uiso 1 1 calc R . . . .


_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
B1 F1 1.3935(19) . ?
B1 N1 1.537(2) . ?
B1 F2 1.3952(19) . ?
B1 N2 1.542(2) . ?
C1 N1 1.348(2) . ?
C1 C2 1.392(2) . ?
C1 C10 1.495(2) . ?
N1 C4 1.4008(18) . ?
C2 C3 1.379(2) . ?
N2 C6 1.4016(18) . ?
N2 C9 1.348(2) . ?
C3 C4 1.423(2) . ?
C3 C11 1.494(2) . ?
N3 N4 1.3580(19) . ?
N3 C22 1.3498(19) . ?
N3 C23 1.4528(19) . ?
C4 C5 1.400(2) . ?
N4 C20 1.323(2) . ?
C5 C6 1.395(2) . ?
C5 C14 1.4889(19) . ?
N5 N6 1.354(2) . ?
N5 C23 1.441(2) . ?
N5 C26 1.349(2) . ?
C6 C7 1.425(2) . ?
N6 C24 1.325(3) . ?
C7 C8 1.378(2) . ?
C7 C12 1.496(2) . ?
C8 C9 1.397(2) . ?
C9 C13 1.489(2) . ?
C14 C15 1.390(2) . ?
C14 C19 1.390(2) . ?
C15 C16 1.384(2) . ?
C16 C17 1.394(2) . ?
C17 C18 1.394(2) . ?
C17 C21 1.464(2) . ?
C18 C19 1.381(2) . ?
C20 C21 1.410(2) . ?
C21 C22 1.382(2) . ?
C24 C25 1.386(3) . ?
C25 C26 1.360(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
F1 B1 N1 110.22(12) . . ?
F1 B1 F2 108.31(12) . . ?
F1 B1 N2 110.66(13) . . ?
N1 B1 N2 106.82(12) . . ?
F2 B1 N1 110.19(13) . . ?
F2 B1 N2 110.65(12) . . ?
N1 C1 C2 109.10(13) . . ?
N1 C1 C10 123.36(15) . . ?
C2 C1 C10 127.54(15) . . ?
C1 N1 B1 125.91(12) . . ?
C1 N1 C4 108.13(12) . . ?
C4 N1 B1 125.80(12) . . ?
C3 C2 C1 108.88(14) . . ?
C6 N2 B1 125.50(12) . . ?
C9 N2 B1 126.19(13) . . ?
C9 N2 C6 108.11(13) . . ?
C2 C3 C4 106.18(13) . . ?
C2 C3 C11 124.33(14) . . ?
C4 C3 C11 129.48(14) . . ?
N4 N3 C23 118.80(13) . . ?
C22 N3 N4 112.40(12) . . ?
C22 N3 C23 126.80(14) . . ?
N1 C4 C3 107.69(12) . . ?
C5 C4 N1 120.20(13) . . ?
C5 C4 C3 132.11(13) . . ?
C20 N4 N3 104.21(12) . . ?
C4 C5 C14 118.96(13) . . ?
C6 C5 C4 120.91(13) . . ?
C6 C5 C14 120.12(13) . . ?
N6 N5 C23 119.63(14) . . ?
C26 N5 N6 112.38(15) . . ?
C26 N5 C23 126.82(16) . . ?
N2 C6 C7 107.83(13) . . ?
C5 C6 N2 120.35(13) . . ?
C5 C6 C7 131.82(14) . . ?
C24 N6 N5 103.72(17) . . ?
C6 C7 C12 129.04(14) . . ?
C8 C7 C6 106.05(14) . . ?
C8 C7 C12 124.91(15) . . ?
C7 C8 C9 108.95(14) . . ?
N2 C9 C8 109.04(14) . . ?
N2 C9 C13 122.59(15) . . ?
C8 C9 C13 128.34(15) . . ?
C15 C14 C5 121.44(13) . . ?
C19 C14 C5 120.67(13) . . ?
C19 C14 C15 117.88(13) . . ?
C16 C15 C14 121.17(14) . . ?
C15 C16 C17 120.87(14) . . ?
C16 C17 C18 117.86(13) . . ?
C16 C17 C21 121.57(13) . . ?
C18 C17 C21 120.58(13) . . ?
C19 C18 C17 120.97(14) . . ?
C18 C19 C14 121.23(14) . . ?
N4 C20 C21 112.49(14) . . ?
C20 C21 C17 127.57(14) . . ?
C22 C21 C17 128.57(13) . . ?
C22 C21 C20 103.86(13) . . ?
N3 C22 C21 107.02(13) . . ?
N5 C23 N3 110.26(13) . . ?
N6 C24 C25 112.18(19) . . ?
C26 C25 C24 105.29(18) . . ?
N5 C26 C25 106.41(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_indrek_18dec17_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1955142'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_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 H40 B Cl F2 Ir N6, C24 H20 B, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C60.50 H61 B2 Cl2 F2 Ir N6'
_chemical_formula_weight         1194.87
_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 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4813(8)
_cell_length_b                   27.5680(13)
_cell_length_c                   12.5577(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.255(2)
_cell_angle_gamma                90
_cell_volume                     5530.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    149.62
_cell_measurement_theta_max      26.959
_cell_measurement_theta_min      2.232
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1336 before and 0.0885 after correction. The Ratio of minimum to maximum transmission is 0.6613. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            76548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      149.62
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10111
_reflns_number_total             12187
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.304
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12187
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+8.9442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl0A-C0AA = Cl3-C27 = Cl2-C27 = Cl1A-C0AA
 1.77 with sigma of 0.02
 Cl1A-Cl0A = Cl3-Cl2
 2.92 with sigma of 0.02
 Cl1A-C0AA \\sim Cl0A-C0AA
 with sigma of 0.02
 Cl2-C27 \\sim Cl3-C27
 with sigma of 0.02
 Cl1A-Cl0A \\sim Cl2-Cl3
 with sigma of 0.02
 Cl0A-C0AA \\sim Cl3-C27 \\sim Cl2-C27 \\sim Cl1A-C0AA
 with sigma of 0.02
3. Rigid bond restraints
 C0AA, Cl0A, Cl1A, Cl2, C27, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: Cl0A(0.25) Cl1A(0.25) C0AA(0.25) H0AA(0.25) H0AB(0.25) Cl2(0.25)
 Cl3(0.25) C27(0.25) H27B(0.25) H27A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C0AA(H0AA,H0AB), C27(H27B,H27A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C25(H25), C26(H26), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
  C8A(H8A), C9A(H9A), C10A(H10G), C11A(H11D), C12A(H12D), C14A(H14A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23C), C24A(H24A)
5.c Idealised Me refined as rotating group:
 C6CP(H6CA,H6CB,H6CC), C7CP(H7CA,H7CB,H7CC), C8CP(H8CA,H8CB,H8CC), C9CP(H9CA,
 H9CB,H9CC), C10(H10A,H10B,H10C), C10C(H10D,H10E,H10F), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
B1 B 0.9379(3) 0.18078(18) 0.2730(5) 0.0349(11) Uani 1 1 d . . . . .
C1 C 0.8933(3) 0.11093(15) 0.3813(4) 0.0378(10) Uani 1 1 d . . . . .
C1CP C 0.3466(3) 0.34911(14) 0.8498(3) 0.0258(8) Uani 1 1 d . . . . .
Cl1 Cl 0.35482(6) 0.25008(3) 0.70221(8) 0.0288(2) Uani 1 1 d . . . . .
F1 F 1.02273(16) 0.18057(11) 0.3247(3) 0.0574(8) Uani 1 1 d . . . . .
Ir1 Ir 0.34026(2) 0.33579(2) 0.67704(2) 0.01742(5) Uani 1 1 d . . . . .
N1 N 0.8886(2) 0.15730(11) 0.3484(3) 0.0289(8) Uani 1 1 d . . . . .
C2 C 0.8364(3) 0.10273(16) 0.4450(4) 0.0439(12) Uani 1 1 d . . . . .
H2 H 0.829075 0.072984 0.479680 0.053 Uiso 1 1 calc R . . . .
C2CP C 0.4165(2) 0.37163(14) 0.8186(3) 0.0236(8) Uani 1 1 d . . . . .
F2 F 0.9242(2) 0.15611(10) 0.1748(3) 0.0615(9) Uani 1 1 d . . . . .
N2 N 0.9084(2) 0.23353(11) 0.2547(3) 0.0256(7) Uani 1 1 d . . . . .
C3 C 0.7925(3) 0.14475(16) 0.4494(4) 0.0351(10) Uani 1 1 d . . . . .
C3CP C 0.3821(3) 0.40758(13) 0.7356(3) 0.0265(9) Uani 1 1 d . . . . .
N3 N 0.4180(2) 0.32802(10) 0.5686(2) 0.0209(7) Uani 1 1 d . . . . .
C4 C 0.8262(2) 0.18043(15) 0.3887(3) 0.0275(8) Uani 1 1 d . . . . .
C4CP C 0.2928(3) 0.40523(14) 0.7128(3) 0.0271(9) Uani 1 1 d . . . . .
N4 N 0.3905(2) 0.33976(10) 0.4604(3) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.8070(2) 0.22865(14) 0.3653(3) 0.0234(8) Uani 1 1 d . . . . .
C5CP C 0.2703(2) 0.36878(14) 0.7828(3) 0.0261(8) Uani 1 1 d . . . . .
N5 N 0.2437(2) 0.33377(11) 0.4364(3) 0.0223(7) Uani 1 1 d . . . . .
C6 C 0.8498(2) 0.25629(13) 0.3026(3) 0.0234(8) Uani 1 1 d . . . . .
C6CP C 0.3547(3) 0.31044(16) 0.9353(4) 0.0382(11) Uani 1 1 d . . . . .
H6CA H 0.305067 0.289521 0.917407 0.057 Uiso 1 1 calc GR . . . .
H6CB H 0.359459 0.325474 1.007263 0.057 Uiso 1 1 calc GR . . . .
H6CC H 0.404738 0.290968 0.937133 0.057 Uiso 1 1 calc GR . . . .
N6 N 0.24430(19) 0.31812(11) 0.5386(2) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.8461(3) 0.30580(15) 0.2727(3) 0.0296(9) Uani 1 1 d . . . . .
C7CP C 0.5063(3) 0.36394(17) 0.8724(4) 0.0409(11) Uani 1 1 d . . . . .
H7CA H 0.524138 0.387356 0.932331 0.061 Uiso 1 1 calc GR . . . .
H7CB H 0.539616 0.368463 0.818453 0.061 Uiso 1 1 calc GR . . . .
H7CC H 0.514375 0.330920 0.902040 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.9017(3) 0.31148(16) 0.2058(4) 0.0357(10) Uani 1 1 d . . . . .
H8 H 0.912514 0.340937 0.172523 0.043 Uiso 1 1 calc R . . . .
C8CP C 0.4321(3) 0.44182(15) 0.6840(4) 0.0406(11) Uani 1 1 d . . . . .
H8CA H 0.484585 0.426214 0.679763 0.061 Uiso 1 1 calc GR . . . .
H8CB H 0.444417 0.471294 0.728714 0.061 Uiso 1 1 calc GR . . . .
H8CC H 0.399766 0.450312 0.609916 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.9384(3) 0.26701(15) 0.1959(3) 0.0319(9) Uani 1 1 d . . . . .
C9CP C 0.2317(3) 0.43594(16) 0.6323(4) 0.0402(11) Uani 1 1 d . . . . .
H9CA H 0.260476 0.451612 0.581862 0.060 Uiso 1 1 calc GR . . . .
H9CB H 0.208472 0.460799 0.672097 0.060 Uiso 1 1 calc GR . . . .
H9CC H 0.186365 0.415474 0.590461 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.9495(4) 0.07469(17) 0.3471(5) 0.0542(14) Uani 1 1 d . . . . .
H10A H 0.922357 0.062061 0.274095 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.960588 0.047927 0.400085 0.081 Uiso 1 1 calc GR . . . .
H10C H 1.002438 0.090344 0.344794 0.081 Uiso 1 1 calc GR . . . .
C10C C 0.1844(3) 0.35644(18) 0.7910(4) 0.0422(11) Uani 1 1 d . . . . .
H10D H 0.182412 0.322292 0.811938 0.063 Uiso 1 1 calc GR . . . .
H10E H 0.144778 0.361870 0.719777 0.063 Uiso 1 1 calc GR . . . .
H10F H 0.169139 0.377010 0.846711 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.7227(3) 0.14978(18) 0.5052(4) 0.0449(12) Uani 1 1 d . . . . .
H11A H 0.709686 0.117952 0.531583 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.673028 0.162626 0.453045 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.739547 0.172050 0.567563 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.7958(3) 0.34575(16) 0.3065(4) 0.0425(12) Uani 1 1 d . . . . .
H12A H 0.736017 0.338584 0.279639 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.808585 0.376527 0.275140 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.810006 0.348210 0.386833 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.9984(3) 0.25373(18) 0.1282(4) 0.0439(12) Uani 1 1 d . . . . .
H13A H 1.055305 0.263108 0.167417 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.982876 0.270759 0.057580 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.996390 0.218633 0.115337 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.7344(2) 0.25094(13) 0.3990(3) 0.0231(8) Uani 1 1 d . . . . .
C15 C 0.6582(3) 0.25374(17) 0.3194(3) 0.0348(10) Uani 1 1 d . . . . .
H15 H 0.655409 0.243739 0.246218 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5872(3) 0.27093(15) 0.3467(4) 0.0316(9) Uani 1 1 d . . . . .
H16 H 0.535487 0.271389 0.292623 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5905(2) 0.28760(13) 0.4522(3) 0.0222(8) Uani 1 1 d . . . . .
C18 C 0.6672(2) 0.28694(14) 0.5292(3) 0.0262(8) Uani 1 1 d . . . . .
H18 H 0.670862 0.299272 0.600857 0.031 Uiso 1 1 calc R . . . .
C19 C 0.7389(2) 0.26851(14) 0.5034(3) 0.0269(8) Uani 1 1 d . . . . .
H19 H 0.790633 0.268060 0.557372 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4475(2) 0.32742(12) 0.4050(3) 0.0214(8) Uani 1 1 d . . . . .
H20 H 0.442555 0.332211 0.328790 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5141(2) 0.30662(12) 0.4784(3) 0.0205(8) Uani 1 1 d . . . . .
C22 C 0.4922(2) 0.30789(13) 0.5783(3) 0.0210(8) Uani 1 1 d . . . . .
H22 H 0.526325 0.295790 0.645315 0.025 Uiso 1 1 calc R . . . .
C23 C 0.3115(2) 0.36439(13) 0.4214(3) 0.0240(8) Uani 1 1 d . . . . .
H23A H 0.303103 0.372383 0.342611 0.029 Uiso 1 1 calc R . . . .
H23B H 0.311926 0.395086 0.462488 0.029 Uiso 1 1 calc R . . . .
C24 C 0.1784(3) 0.28913(15) 0.5266(4) 0.0308(9) Uani 1 1 d . . . . .
H24 H 0.162521 0.272836 0.584932 0.037 Uiso 1 1 calc R . . . .
C25 C 0.1359(3) 0.28591(18) 0.4163(4) 0.0434(11) Uani 1 1 d . . . . .
H25 H 0.086756 0.267647 0.385732 0.052 Uiso 1 1 calc R . . . .
C26 C 0.1794(3) 0.31442(18) 0.3616(4) 0.0387(10) Uani 1 1 d . . . . .
H26 H 0.166644 0.319684 0.284525 0.046 Uiso 1 1 calc R . . . .
B1A B 0.3104(3) 0.46569(15) 0.1899(4) 0.0254(9) Uani 1 1 d . . . . .
C1A C 0.2936(2) 0.51048(14) 0.2678(3) 0.0271(8) Uani 1 1 d . . . . .
C2A C 0.3154(3) 0.55842(14) 0.2507(4) 0.0321(9) Uani 1 1 d . . . . .
H2A H 0.340357 0.564878 0.191575 0.039 Uiso 1 1 calc R . . . .
C3A C 0.3025(3) 0.59662(15) 0.3149(4) 0.0405(11) Uani 1 1 d . . . . .
H3A H 0.318293 0.628519 0.299566 0.049 Uiso 1 1 calc R . . . .
C4A C 0.2667(3) 0.58859(16) 0.4018(4) 0.0407(11) Uani 1 1 d . . . . .
H4A H 0.256387 0.614861 0.445646 0.049 Uiso 1 1 calc R . . . .
C5A C 0.2462(3) 0.54194(17) 0.4239(4) 0.0440(12) Uani 1 1 d . . . . .
H5A H 0.222571 0.535650 0.484324 0.053 Uiso 1 1 calc R . . . .
C6A C 0.2601(3) 0.50406(15) 0.3577(4) 0.0373(10) Uani 1 1 d . . . . .
H6A H 0.245889 0.472109 0.374981 0.045 Uiso 1 1 calc R . . . .
C7A C 0.2333(3) 0.42598(14) 0.1681(3) 0.0314(9) Uani 1 1 d . . . . .
C8A C 0.1518(3) 0.44002(17) 0.1684(4) 0.0458(12) Uani 1 1 d . . . . .
H8A H 0.143700 0.470522 0.199511 0.055 Uiso 1 1 calc R . . . .
C9A C 0.0821(3) 0.4113(2) 0.1253(5) 0.0579(15) Uani 1 1 d . . . . .
H9A H 0.027911 0.422574 0.126984 0.070 Uiso 1 1 calc R . . . .
C10A C 0.0908(4) 0.3674(2) 0.0809(5) 0.0573(15) Uani 1 1 d . . . . .
H10G H 0.042963 0.348335 0.048767 0.069 Uiso 1 1 calc R . . . .
C11A C 0.1708(4) 0.35062(17) 0.0832(4) 0.0466(13) Uani 1 1 d . . . . .
H11D H 0.178086 0.319418 0.054819 0.056 Uiso 1 1 calc R . . . .
C12A C 0.2403(3) 0.37967(15) 0.1272(3) 0.0356(10) Uani 1 1 d . . . . .
H12D H 0.294483 0.367340 0.129359 0.043 Uiso 1 1 calc R . . . .
C13A C 0.4034(3) 0.44169(13) 0.2459(3) 0.0264(8) Uani 1 1 d . . . . .
C14A C 0.4481(3) 0.45104(13) 0.3537(3) 0.0288(9) Uani 1 1 d . . . . .
H14A H 0.421910 0.469898 0.399093 0.035 Uiso 1 1 calc R . . . .
C15A C 0.5289(3) 0.43426(14) 0.3982(4) 0.0351(10) Uani 1 1 d . . . . .
H15A H 0.556683 0.441643 0.472114 0.042 Uiso 1 1 calc R . . . .
C16A C 0.5684(3) 0.40671(15) 0.3340(4) 0.0374(11) Uani 1 1 d . . . . .
H16A H 0.623965 0.395482 0.362857 0.045 Uiso 1 1 calc R . . . .
C17A C 0.5263(3) 0.39563(15) 0.2272(4) 0.0385(11) Uani 1 1 d . . . . .
H17A H 0.552637 0.376127 0.183083 0.046 Uiso 1 1 calc R . . . .
C18A C 0.4461(3) 0.41284(14) 0.1844(4) 0.0323(10) Uani 1 1 d . . . . .
H18A H 0.418602 0.404927 0.110727 0.039 Uiso 1 1 calc R . . . .
C19A C 0.3110(3) 0.48660(13) 0.0658(3) 0.0275(8) Uani 1 1 d . . . . .
C20A C 0.3830(3) 0.50630(14) 0.0420(4) 0.0334(10) Uani 1 1 d . . . . .
H20A H 0.433341 0.506828 0.098629 0.040 Uiso 1 1 calc R . . . .
C21A C 0.3846(3) 0.52507(15) -0.0601(4) 0.0382(11) Uani 1 1 d . . . . .
H21A H 0.435126 0.537606 -0.072506 0.046 Uiso 1 1 calc R . . . .
C22A C 0.3118(3) 0.52539(16) -0.1438(4) 0.0432(12) Uani 1 1 d . . . . .
H22A H 0.311835 0.538252 -0.213938 0.052 Uiso 1 1 calc R . . . .
C23A C 0.2394(3) 0.50678(17) -0.1237(4) 0.0444(11) Uani 1 1 d . . . . .
H23C H 0.189029 0.507170 -0.180152 0.053 Uiso 1 1 calc R . . . .
C24A C 0.2395(3) 0.48741(15) -0.0213(3) 0.0337(9) Uani 1 1 d . . . . .
H24A H 0.188946 0.474211 -0.010274 0.040 Uiso 1 1 calc R . . . .
Cl0A Cl 0.9997(4) 0.3941(3) 0.4962(5) 0.0521(15) Uani 0.25 1 d D U P A 1
Cl1A Cl 0.9589(5) 0.4616(3) 0.3153(6) 0.092(2) Uani 0.25 1 d D U P A 1
C0AA C 1.0284(11) 0.4183(7) 0.3863(12) 0.056(5) Uani 0.25 1 d D U P A 1
H0AA H 1.033366 0.391777 0.335063 0.067 Uiso 0.25 1 calc R . P A 1
H0AB H 1.084363 0.433335 0.412128 0.067 Uiso 0.25 1 calc R . P A 1
Cl2 Cl 0.9264(5) 0.4649(2) 0.4099(6) 0.079(2) Uani 0.25 1 d D U P B 2
Cl3 Cl 1.0211(4) 0.3779(2) 0.4664(5) 0.0457(15) Uani 0.25 1 d D U P B 2
C27 C 0.9710(10) 0.4238(4) 0.5121(11) 0.028(3) Uani 0.25 1 d D U P B 2
H27B H 1.011307 0.441198 0.571405 0.034 Uiso 0.25 1 calc R . P B 2
H27A H 0.926618 0.410245 0.543904 0.034 Uiso 0.25 1 calc R . P B 2


_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
B1 F1 1.390(6) . ?
B1 N1 1.534(6) . ?
B1 F2 1.377(6) . ?
B1 N2 1.532(6) . ?
C1 N1 1.340(5) . ?
C1 C2 1.393(7) . ?
C1 C10 1.495(6) . ?
C1CP Ir1 2.177(4) . ?
C1CP C2CP 1.445(5) . ?
C1CP C5CP 1.435(6) . ?
C1CP C6CP 1.496(6) . ?
Cl1 Ir1 2.3882(9) . ?
Ir1 C2CP 2.148(4) . ?
Ir1 C3CP 2.164(4) . ?
Ir1 N3 2.098(3) . ?
Ir1 C4CP 2.156(4) . ?
Ir1 C5CP 2.161(3) . ?
Ir1 N6 2.099(3) . ?
N1 C4 1.406(5) . ?
C2 C3 1.373(6) . ?
C2CP C3CP 1.448(6) . ?
C2CP C7CP 1.483(6) . ?
N2 C6 1.406(4) . ?
N2 C9 1.349(5) . ?
C3 C4 1.437(6) . ?
C3 C11 1.494(6) . ?
C3CP C4CP 1.430(6) . ?
C3CP C8CP 1.500(5) . ?
N3 N4 1.362(4) . ?
N3 C22 1.321(5) . ?
C4 C5 1.381(6) . ?
C4CP C5CP 1.442(5) . ?
C4CP C9CP 1.500(6) . ?
N4 C20 1.342(4) . ?
N4 C23 1.442(5) . ?
C5 C6 1.405(5) . ?
C5 C14 1.496(5) . ?
C5CP C10C 1.486(5) . ?
N5 N6 1.352(4) . ?
N5 C23 1.450(5) . ?
N5 C26 1.341(5) . ?
C6 C7 1.413(5) . ?
N6 C24 1.326(5) . ?
C7 C8 1.396(6) . ?
C7 C12 1.501(6) . ?
C8 C9 1.386(6) . ?
C9 C13 1.500(5) . ?
C14 C15 1.401(6) . ?
C14 C19 1.382(5) . ?
C15 C16 1.381(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.389(6) . ?
C17 C21 1.474(5) . ?
C18 C19 1.396(5) . ?
C20 C21 1.374(5) . ?
C21 C22 1.389(5) . ?
C24 C25 1.393(6) . ?
C25 C26 1.359(6) . ?
B1A C1A 1.640(6) . ?
B1A C7A 1.649(6) . ?
B1A C13A 1.659(6) . ?
B1A C19A 1.664(6) . ?
C1A C2A 1.400(5) . ?
C1A C6A 1.385(6) . ?
C2A C3A 1.375(6) . ?
C3A C4A 1.380(6) . ?
C4A C5A 1.375(6) . ?
C5A C6A 1.388(6) . ?
C7A C8A 1.399(6) . ?
C7A C12A 1.391(6) . ?
C8A C9A 1.390(7) . ?
C9A C10A 1.356(8) . ?
C10A C11A 1.391(8) . ?
C11A C12A 1.396(7) . ?
C13A C14A 1.397(6) . ?
C13A C18A 1.411(5) . ?
C14A C15A 1.390(6) . ?
C15A C16A 1.382(6) . ?
C16A C17A 1.384(7) . ?
C17A C18A 1.383(6) . ?
C19A C20A 1.403(6) . ?
C19A C24A 1.397(6) . ?
C20A C21A 1.388(6) . ?
C21A C22A 1.386(7) . ?
C22A C23A 1.378(7) . ?
C23A C24A 1.392(6) . ?
Cl0A C0AA 1.701(11) . ?
Cl1A C0AA 1.742(11) . ?
Cl2 C27 1.734(10) . ?
Cl3 C27 1.688(11) . ?

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
F1 B1 N1 109.5(4) . . ?
F1 B1 N2 108.6(4) . . ?
F2 B1 F1 109.8(4) . . ?
F2 B1 N1 110.5(4) . . ?
F2 B1 N2 111.0(4) . . ?
N2 B1 N1 107.3(3) . . ?
N1 C1 C2 109.6(4) . . ?
N1 C1 C10 122.8(4) . . ?
C2 C1 C10 127.5(4) . . ?
C2CP C1CP Ir1 69.4(2) . . ?
C2CP C1CP C6CP 124.4(4) . . ?
C5CP C1CP Ir1 70.1(2) . . ?
C5CP C1CP C2CP 108.7(3) . . ?
C5CP C1CP C6CP 126.9(4) . . ?
C6CP C1CP Ir1 124.7(3) . . ?
C1CP Ir1 Cl1 93.24(11) . . ?
C2CP Ir1 C1CP 39.03(14) . . ?
C2CP Ir1 Cl1 109.05(11) . . ?
C2CP Ir1 C3CP 39.24(15) . . ?
C2CP Ir1 C4CP 65.64(15) . . ?
C2CP Ir1 C5CP 65.78(14) . . ?
C3CP Ir1 C1CP 64.79(14) . . ?
C3CP Ir1 Cl1 147.83(12) . . ?
N3 Ir1 C1CP 140.98(14) . . ?
N3 Ir1 Cl1 85.83(8) . . ?
N3 Ir1 C2CP 104.95(13) . . ?
N3 Ir1 C3CP 96.86(13) . . ?
N3 Ir1 C4CP 122.45(13) . . ?
N3 Ir1 C5CP 160.90(13) . . ?
N3 Ir1 N6 83.97(12) . . ?
C4CP Ir1 C1CP 64.76(15) . . ?
C4CP Ir1 Cl1 151.71(10) . . ?
C4CP Ir1 C3CP 38.66(15) . . ?
C4CP Ir1 C5CP 39.02(14) . . ?
C5CP Ir1 C1CP 38.64(15) . . ?
C5CP Ir1 Cl1 112.73(11) . . ?
C5CP Ir1 C3CP 65.17(14) . . ?
N6 Ir1 C1CP 134.87(13) . . ?
N6 Ir1 Cl1 84.87(9) . . ?
N6 Ir1 C2CP 163.70(13) . . ?
N6 Ir1 C3CP 127.30(14) . . ?
N6 Ir1 C4CP 98.08(14) . . ?
N6 Ir1 C5CP 101.49(13) . . ?
C1 N1 B1 126.4(4) . . ?
C1 N1 C4 108.3(3) . . ?
C4 N1 B1 125.1(3) . . ?
C3 C2 C1 108.8(4) . . ?
C1CP C2CP Ir1 71.6(2) . . ?
C1CP C2CP C3CP 107.0(3) . . ?
C1CP C2CP C7CP 126.0(4) . . ?
C3CP C2CP Ir1 71.0(2) . . ?
C3CP C2CP C7CP 126.5(4) . . ?
C7CP C2CP Ir1 128.8(3) . . ?
C6 N2 B1 125.8(3) . . ?
C9 N2 B1 125.9(3) . . ?
C9 N2 C6 108.2(3) . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 C11 124.8(4) . . ?
C4 C3 C11 128.9(4) . . ?
C2CP C3CP Ir1 69.8(2) . . ?
C2CP C3CP C8CP 125.6(4) . . ?
C4CP C3CP Ir1 70.4(2) . . ?
C4CP C3CP C2CP 108.3(3) . . ?
C4CP C3CP C8CP 126.1(4) . . ?
C8CP C3CP Ir1 126.3(3) . . ?
N4 N3 Ir1 121.1(2) . . ?
C22 N3 Ir1 133.0(3) . . ?
C22 N3 N4 105.4(3) . . ?
N1 C4 C3 107.0(4) . . ?
C5 C4 N1 120.7(3) . . ?
C5 C4 C3 132.3(4) . . ?
C3CP C4CP Ir1 71.0(2) . . ?
C3CP C4CP C5CP 108.4(4) . . ?
C3CP C4CP C9CP 126.6(4) . . ?
C5CP C4CP Ir1 70.7(2) . . ?
C5CP C4CP C9CP 125.0(4) . . ?
C9CP C4CP Ir1 125.3(3) . . ?
N3 N4 C23 120.1(3) . . ?
C20 N4 N3 110.7(3) . . ?
C20 N4 C23 129.2(3) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 C14 119.5(3) . . ?
C6 C5 C14 118.9(3) . . ?
C1CP C5CP Ir1 71.3(2) . . ?
C1CP C5CP C4CP 107.5(3) . . ?
C1CP C5CP C10C 125.8(4) . . ?
C4CP C5CP Ir1 70.3(2) . . ?
C4CP C5CP C10C 126.5(4) . . ?
C10C C5CP Ir1 127.5(3) . . ?
N6 N5 C23 118.9(3) . . ?
C26 N5 N6 111.0(3) . . ?
C26 N5 C23 130.0(3) . . ?
N2 C6 C7 107.9(3) . . ?
C5 C6 N2 119.4(3) . . ?
C5 C6 C7 132.7(3) . . ?
N5 N6 Ir1 122.7(2) . . ?
C24 N6 Ir1 131.6(3) . . ?
C24 N6 N5 105.6(3) . . ?
C6 C7 C12 128.6(4) . . ?
C8 C7 C6 106.1(3) . . ?
C8 C7 C12 125.3(4) . . ?
C9 C8 C7 108.7(4) . . ?
N2 C9 C8 109.2(3) . . ?
N2 C9 C13 121.6(4) . . ?
C8 C9 C13 129.1(4) . . ?
C15 C14 C5 117.3(3) . . ?
C19 C14 C5 123.5(3) . . ?
C19 C14 C15 119.1(3) . . ?
C16 C15 C14 120.5(4) . . ?
C15 C16 C17 120.8(4) . . ?
C16 C17 C21 119.7(4) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C21 122.0(3) . . ?
C17 C18 C19 121.3(3) . . ?
C14 C19 C18 119.8(4) . . ?
N4 C20 C21 107.7(3) . . ?
C20 C21 C17 125.8(3) . . ?
C20 C21 C22 104.6(3) . . ?
C22 C21 C17 129.6(4) . . ?
N3 C22 C21 111.6(3) . . ?
N4 C23 N5 110.0(3) . . ?
N6 C24 C25 110.5(4) . . ?
C26 C25 C24 105.4(4) . . ?
N5 C26 C25 107.5(4) . . ?
C1A B1A C7A 111.2(3) . . ?
C1A B1A C13A 108.8(3) . . ?
C1A B1A C19A 109.8(3) . . ?
C7A B1A C13A 113.6(3) . . ?
C7A B1A C19A 104.8(3) . . ?
C13A B1A C19A 108.5(3) . . ?
C2A C1A B1A 122.1(3) . . ?
C6A C1A B1A 123.3(4) . . ?
C6A C1A C2A 114.5(4) . . ?
C3A C2A C1A 123.4(4) . . ?
C2A C3A C4A 119.9(4) . . ?
C5A C4A C3A 118.9(4) . . ?
C4A C5A C6A 119.8(4) . . ?
C1A C6A C5A 123.3(4) . . ?
C8A C7A B1A 121.2(4) . . ?
C12A C7A B1A 122.7(4) . . ?
C12A C7A C8A 115.0(4) . . ?
C9A C8A C7A 122.9(5) . . ?
C10A C9A C8A 120.5(5) . . ?
C9A C10A C11A 119.0(5) . . ?
C10A C11A C12A 119.9(5) . . ?
C7A C12A C11A 122.6(5) . . ?
C14A C13A B1A 123.3(3) . . ?
C14A C13A C18A 114.8(4) . . ?
C18A C13A B1A 121.7(4) . . ?
C15A C14A C13A 123.6(4) . . ?
C16A C15A C14A 119.4(4) . . ?
C15A C16A C17A 119.4(4) . . ?
C18A C17A C16A 120.3(4) . . ?
C17A C18A C13A 122.6(4) . . ?
C20A C19A B1A 122.3(4) . . ?
C24A C19A B1A 122.8(4) . . ?
C24A C19A C20A 114.9(4) . . ?
C21A C20A C19A 123.3(4) . . ?
C22A C21A C20A 119.6(4) . . ?
C23A C22A C21A 119.0(4) . . ?
C22A C23A C24A 120.5(5) . . ?
C23A C24A C19A 122.6(4) . . ?
Cl0A C0AA Cl1A 113.9(9) . . ?
Cl3 C27 Cl2 113.1(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_indrek_dryxtal_reprocess1_a
_database_code_depnum_ccdc_archive 'CCDC 1955143'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_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         'C26 H25 B F2 N6'
_chemical_formula_sum            'C26 H25 B F2 N6'
_chemical_formula_weight         470.33
_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 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.308(6)
_cell_length_b                   7.8235(16)
_cell_length_c                   24.123(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.783(14)
_cell_angle_gamma                90
_cell_volume                     4577.6(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5981
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1592 before and 0.1001 after correction. The Ratio of minimum to maximum transmission is 0.7792. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1807
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_temperature      99.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2753
_reflns_number_total             4032
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.028
_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)+(0.0564P)²+5.8945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
B1 B 0.49064(13) 0.3295(5) 0.63467(15) 0.0256(8) Uani 1 1 d . . . . .
C1 C 0.41617(12) 0.0966(4) 0.61667(14) 0.0264(7) Uani 1 1 d . . . . .
F1 F 0.53234(7) 0.2380(2) 0.62579(9) 0.0439(5) Uani 1 1 d . . . . .
N1 N 0.43470(9) 0.2423(3) 0.60034(10) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.36462(12) 0.0560(4) 0.57160(14) 0.0281(7) Uani 1 1 d . . . . .
H2 H 0.342539 -0.039578 0.572165 0.034 Uiso 1 1 calc R . . . .
F2 F 0.50156(8) 0.3396(3) 0.69454(8) 0.0463(6) Uani 1 1 d . . . . .
N2 N 0.48669(9) 0.5099(3) 0.60741(10) 0.0223(6) Uani 1 1 d . . . . .
C3 C 0.35125(12) 0.1760(4) 0.52669(13) 0.0258(7) Uani 1 1 d . . . . .
N3 N 0.18917(10) 0.6356(3) 0.20479(11) 0.0263(6) Uani 1 1 d . . . . .
C4 C 0.39562(11) 0.2973(4) 0.54511(13) 0.0207(6) Uani 1 1 d . . . . .
N4 N 0.20210(9) 0.6074(3) 0.26434(11) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.40240(11) 0.4543(4) 0.52134(12) 0.0212(6) Uani 1 1 d . . . . .
N5 N 0.15610(9) 0.7855(3) 0.33829(11) 0.0240(6) Uani 1 1 d . . . . .
C6 C 0.44717(11) 0.5607(4) 0.55148(13) 0.0223(7) Uani 1 1 d . . . . .
N6 N 0.19499(9) 0.8515(3) 0.32017(10) 0.0199(5) Uani 1 1 d . . . . .
C7 C 0.46042(11) 0.7316(4) 0.54009(13) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.50627(12) 0.7773(4) 0.58939(14) 0.0312(7) Uani 1 1 d . . . . .
H8 H 0.524783 0.884084 0.594822 0.037 Uiso 1 1 calc R . . . .
C9 C 0.52135(12) 0.6416(4) 0.63033(14) 0.0281(7) Uani 1 1 d . . . . .
C10 C 0.44647(13) 0.0094(4) 0.67468(14) 0.0340(8) Uani 1 1 d . . . . .
H10A H 0.484242 -0.014773 0.678526 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.427833 -0.098002 0.676046 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.447386 0.083381 0.707843 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.30048(12) 0.1741(4) 0.46993(14) 0.0327(8) Uani 1 1 d . . . . .
H11A H 0.280689 0.282516 0.465936 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.276568 0.079535 0.471287 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.310947 0.159159 0.435414 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.43178(13) 0.8430(4) 0.48670(14) 0.0332(8) Uani 1 1 d . . . . .
H12A H 0.432033 0.787168 0.450448 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.450925 0.953076 0.492265 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.393601 0.861935 0.482381 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.56698(13) 0.6365(4) 0.69103(15) 0.0380(8) Uani 1 1 d . . . . .
H13A H 0.551556 0.620659 0.721704 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.587573 0.744198 0.698388 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.591800 0.541314 0.692858 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.35801(11) 0.5193(3) 0.46594(13) 0.0210(6) Uani 1 1 d . . . . .
C15 C 0.35602(12) 0.4814(4) 0.40909(13) 0.0275(7) Uani 1 1 d . . . . .
H15 H 0.383200 0.408846 0.404773 0.033 Uiso 1 1 calc R . . . .
C16 C 0.31489(12) 0.5482(4) 0.35861(14) 0.0271(7) Uani 1 1 d . . . . .
H16 H 0.313860 0.520529 0.319838 0.033 Uiso 1 1 calc R . . . .
C17 C 0.27475(11) 0.6562(3) 0.36409(13) 0.0205(6) Uani 1 1 d . . . . .
C18 C 0.27640(11) 0.6929(4) 0.42055(13) 0.0231(7) Uani 1 1 d . . . . .
H18 H 0.249214 0.765629 0.424806 0.028 Uiso 1 1 calc R . . . .
C19 C 0.31741(11) 0.6248(4) 0.47128(13) 0.0236(7) Uani 1 1 d . . . . .
H19 H 0.317846 0.650219 0.509970 0.028 Uiso 1 1 calc R . . . .
C20 C 0.23262(11) 0.7355(3) 0.30767(12) 0.0205(6) Uani 1 1 d . . . . .
H20 H 0.253451 0.804878 0.288656 0.025 Uiso 1 1 calc R . . . .
C21 C 0.17589(12) 0.4693(4) 0.27431(14) 0.0273(7) Uani 1 1 d . . . . .
H21 H 0.178461 0.427489 0.312276 0.033 Uiso 1 1 calc R . . . .
C22 C 0.14513(12) 0.4018(4) 0.21955(15) 0.0310(8) Uani 1 1 d . . . . .
H22 H 0.122180 0.303500 0.211199 0.037 Uiso 1 1 calc R . . . .
C23 C 0.15471(12) 0.5087(4) 0.17842(14) 0.0312(8) Uani 1 1 d . . . . .
H23 H 0.138378 0.492609 0.136112 0.037 Uiso 1 1 calc R . . . .
C24 C 0.19616(12) 1.0235(4) 0.32189(13) 0.0255(7) Uani 1 1 d . . . . .
H24 H 0.220142 1.096076 0.311612 0.031 Uiso 1 1 calc R . . . .
C25 C 0.15600(13) 1.0733(4) 0.34136(15) 0.0311(8) Uani 1 1 d . . . . .
H25 H 0.146274 1.186669 0.347400 0.037 Uiso 1 1 calc R . . . .
C26 C 0.13254(11) 0.9223(4) 0.35037(13) 0.0246(7) Uani 1 1 d . . . . .
H26 H 0.102984 0.917623 0.363681 0.030 Uiso 1 1 calc R . . . .


_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
B1 F1 1.394(4) . ?
B1 N1 1.540(4) . ?
B1 F2 1.361(4) . ?
B1 N2 1.544(4) . ?
C1 N1 1.357(4) . ?
C1 C2 1.407(4) . ?
C1 C10 1.481(4) . ?
N1 C4 1.399(4) . ?
C2 C3 1.372(4) . ?
N2 C6 1.404(4) . ?
N2 C9 1.344(4) . ?
C3 C4 1.435(4) . ?
C3 C11 1.498(4) . ?
N3 N4 1.360(3) . ?
N3 C23 1.329(4) . ?
C4 C5 1.396(4) . ?
N4 C20 1.446(4) . ?
N4 C21 1.352(4) . ?
C5 C6 1.395(4) . ?
C5 C14 1.483(4) . ?
N5 N6 1.360(3) . ?
N5 C26 1.324(4) . ?
C6 C7 1.435(4) . ?
N6 C20 1.458(3) . ?
N6 C24 1.346(4) . ?
C7 C8 1.373(4) . ?
C7 C12 1.495(4) . ?
C8 C9 1.399(4) . ?
C9 C13 1.492(4) . ?
C14 C15 1.384(4) . ?
C14 C19 1.395(4) . ?
C15 C16 1.381(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.376(4) . ?
C17 C20 1.516(4) . ?
C18 C19 1.387(4) . ?
C21 C22 1.361(4) . ?
C22 C23 1.393(5) . ?
C24 C25 1.368(4) . ?
C25 C26 1.388(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 B1 N1 109.6(3) . . ?
F1 B1 N2 109.3(2) . . ?
N1 B1 N2 106.4(2) . . ?
F2 B1 F1 109.7(3) . . ?
F2 B1 N1 111.2(2) . . ?
F2 B1 N2 110.5(3) . . ?
N1 C1 C2 108.2(3) . . ?
N1 C1 C10 122.6(3) . . ?
C2 C1 C10 129.1(3) . . ?
C1 N1 B1 126.3(2) . . ?
C1 N1 C4 108.7(2) . . ?
C4 N1 B1 125.0(2) . . ?
C3 C2 C1 109.3(3) . . ?
C6 N2 B1 124.8(2) . . ?
C9 N2 B1 127.0(2) . . ?
C9 N2 C6 108.1(2) . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 C11 125.5(3) . . ?
C4 C3 C11 128.3(3) . . ?
C23 N3 N4 103.3(2) . . ?
N1 C4 C3 107.5(2) . . ?
C5 C4 N1 119.9(2) . . ?
C5 C4 C3 132.3(3) . . ?
N3 N4 C20 119.5(2) . . ?
C21 N4 N3 112.4(2) . . ?
C21 N4 C20 127.1(2) . . ?
C4 C5 C14 119.4(2) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 C14 118.4(2) . . ?
C26 N5 N6 103.8(2) . . ?
N2 C6 C7 107.6(2) . . ?
C5 C6 N2 119.6(3) . . ?
C5 C6 C7 132.5(3) . . ?
N5 N6 C20 119.1(2) . . ?
C24 N6 N5 112.4(2) . . ?
C24 N6 C20 128.3(2) . . ?
C6 C7 C12 129.0(3) . . ?
C8 C7 C6 105.9(3) . . ?
C8 C7 C12 125.1(3) . . ?
C7 C8 C9 109.1(3) . . ?
N2 C9 C8 109.2(3) . . ?
N2 C9 C13 122.9(3) . . ?
C8 C9 C13 127.8(3) . . ?
C15 C14 C5 122.2(2) . . ?
C15 C14 C19 118.8(3) . . ?
C19 C14 C5 118.9(2) . . ?
C16 C15 C14 120.6(3) . . ?
C15 C16 C17 120.5(3) . . ?
C16 C17 C20 118.6(2) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C20 122.3(2) . . ?
C17 C18 C19 120.6(3) . . ?
C18 C19 C14 120.5(3) . . ?
N4 C20 N6 110.5(2) . . ?
N4 C20 C17 111.9(2) . . ?
N6 C20 C17 112.8(2) . . ?
N4 C21 C22 106.9(3) . . ?
C21 C22 C23 104.8(3) . . ?
N3 C23 C22 112.7(3) . . ?
N6 C24 C25 106.5(3) . . ?
C24 C25 C26 105.1(3) . . ?
N5 C26 C25 112.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_indrek_dryxtal_reprocess1_a 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: crystals diffracted strongly only to lower angles, the reflections
at higher angles were very weak resulting into overall high Rint.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_macquarie_19nov18_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1955144'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_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         
'C28 H25 B F2 Ir N6 O2, C32 H12 B F24, 0.25(C5 H11), 0.25(C2.5 H1.5)'
_chemical_formula_sum            'C61.88 H40.12 B2 F26 Ir N6 O2'
_chemical_formula_weight         1607.44
_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 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.4114(15)
_cell_length_b                   18.6821(19)
_cell_length_c                   22.004(2)
_cell_angle_alpha                93.733(4)
_cell_angle_beta                 105.248(4)
_cell_angle_gamma                113.314(3)
_cell_volume                     6582.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.262
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1440 before and 0.0825 after correction. The Ratio of minimum to maximum transmission is 0.8303. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3162
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            445914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      99.69
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23283
_reflns_number_total             30329
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         6.499
_refine_diff_density_min         -3.699
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1785
_refine_ls_number_reflns         30329
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+41.7742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C10 = C8-C7 = C7-C5 = C9-C5
 1.5 with sigma of 0.02
 C4-C0AA = C4-C1AA = C3-C1AA = C3-C0AA
 1.5 with sigma of 0.02
 F1D-C17D \\sim F1E-C17D
 with sigma of 0.02
 F2D-C17D \\sim F2E-C17D
 with sigma of 0.02
 F3D-C17D \\sim F3E-C17D
 with sigma of 0.02
 F7C-C27C \\sim F0AA-C27C
 with sigma of 0.02
 F8C-C27C \\sim F2AA-C27C
 with sigma of 0.02
 F9C-C27C \\sim F1AA-C27C
 with sigma of 0.02
 F16D-C2 \\sim F16E-C2
 with sigma of 0.02
 F17D-C2 \\sim F17E-C2
 with sigma of 0.02
 F18D-C2 \\sim F18E-C2
 with sigma of 0.02
 F13C-C37C \\sim F5AA-C37C
 with sigma of 0.02
 F14C-C37C \\sim F3AA-C37C
 with sigma of 0.02
 F15C-C37C \\sim F4AA-C37C
 with sigma of 0.02
 F19D-C47D \\sim F19E-C47D
 with sigma of 0.02
 F20D-C47D \\sim F20E-C47D
 with sigma of 0.02
 F21D-C47D \\sim F21E-C47D
 with sigma of 0.02
 F1D-C17D \\sim F9AA-C17D
 with sigma of 0.02
 F2D-C17D \\sim F1BA-C17D
 with sigma of 0.02
 F3D-C17D \\sim F0BA-C17D
 with sigma of 0.02
 F1D-F2D \\sim F1D-F3D \\sim F2D-F3D \\sim F2E-F3E \\sim F2E-F0BA \\sim
F1E-F9AA \\sim F1E-F1BA \\sim F3E-
 F0BA \\sim F9AA-F1BA
 with sigma of 0.04
 C17D-F1D \\sim C17D-F2D \\sim C17D-F3D \\sim C17D-C13D \\sim C17D-F2E \\sim
C17D-F1E \\sim C17D-F3E ~
 C17D-F9AA \\sim C17D-F0BA \\sim C17D-F1BA
 with sigma of 0.02
 F16D-F18D \\sim F16D-F17E \\sim F17D-F18E \\sim F17D-F16E \\sim F18E-F16E
 with sigma of 0.04
 C2-F16D \\sim C2-F17D \\sim C2-F18D \\sim C2-C35D \\sim C2-F17E \\sim C2-F18E
\\sim C2-F16E
 with sigma of 0.02
 C10-C7 \\sim C8-C5
 with sigma of 0.02
 C7-C9 \\sim C5-C8
 with sigma of 0.02
 F17D-F16E \\sim F18D-F17E
 with sigma of 0.02
 F18E-F16E \\sim F17E-F16D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F16D) = Uanis(F17D) = Uanis(F18D) = Uanis(C2) = Uanis(F17E) = Uanis(F18E)
= Uanis(F16E)
Uanis(F13C) = Uanis(F15C) = Uanis(C37C) = Uanis(F3AA) = Uanis(F4AA) =
Uanis(F5AA) = Uanis(F14C)
Uanis(F1D) = Uanis(F2D) = Uanis(F3D) = Uanis(C17D) = Uanis(F2E) = Uanis(F1E) =
Uanis(F3E) = Uanis(F9AA) = Uanis(F0BA) = Uanis(F1BA)
Uanis(F3) = Uanis(F2) = Uanis(F1) = Uanis(C18D)
Uanis(F15C) = Uanis(F4AA) = Uanis(F3AA) = Uanis(C37C) = Uanis(F14C) =
Uanis(F5AA) = Uanis(F13C)
Uanis(F7C) = Uanis(F8C) = Uanis(F9C) = Uanis(C27C) = Uanis(F0AA) = Uanis(F1AA)
= Uanis(F2AA)
Uanis(F19D) = Uanis(F20D) = Uanis(F21D) = Uanis(C47D) = Uanis(F20E) =
Uanis(F21E) = Uanis(F19E)
4. Rigid body (RIGU) restrains
 F2E, F2D, F1E, F0BA, F1D, F1BA, F3E, F3D, F9AA, C17D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6AA, F8AA, F7AA, C47C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7AA, F8AA, F6AA, C47C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5AA, F13C, F4AA, F15C, F3AA, F14C, C37C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20E, F20D, F19E, F19D, F21E, F21D, C47D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6AA, F7AA, F8AA, C47C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F18E, F18D, F17D, F16E, F16D, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F0AA)=Sof(F1AA)=Sof(F2AA)=1-FVAR(1)
 Sof(F7C)=Sof(F8C)=Sof(F9C)=FVAR(1)
 Sof(F3AA)=Sof(F4AA)=Sof(F5AA)=1-FVAR(2)
 Sof(F13C)=Sof(F14C)=Sof(F15C)=FVAR(2)
 Sof(F20E)=Sof(F21E)=Sof(F19E)=1-FVAR(3)
 Sof(F19D)=Sof(F20D)=Sof(F21D)=FVAR(3)
 Fixed Sof: F1D(0.5) F2D(0.5) F3D(0.5) F16D(0.6) F17D(0.4) F18D(0.6) F2E(0.3)
 F1E(0.2) F3E(0.3) F17E(0.6) F18E(0.4) F16E(0.4) F9AA(0.2) F0BA(0.3) F1BA(0.2)
 C5(0.5) H5C(0.5) H5D(0.5) C7(0.5) H7C(0.5) H7D(0.5) C8(0.5) H8(0.5) C9(0.5)
 H9C(0.5) H9D(0.5) H9E(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C3(0.25)
 C4(0.5) H4C(0.25) H4D(0.25) H4E(0.25) C0AA(0.25) C1AA(0.25)
6.a Ternary CH refined with riding coordinates:
 C9B(H9B), C9A(H9A)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5C,H5D), C7(H7C,H7D)
6.c Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C11B(H11B),
 C12B(H12B), C14B(H14B), C15B(H15B), C19B(H19B), C22B(H22B), C3A(H3A), C4A(H4A),
  C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A), C14A(H14A),
 C15A(H15A), C19A(H19A), C22A(H22A), C12C(H12C), C14C(H14C), C16C(H16C),
 C22C(H22C), C24C(H24C), C26C(H26C), C32C(H32C), C34C(H34C), C36C(H36C),
 C42C(H42C), C44C(H44C), C46C(H46C), C12D(H12D), C14D(H14D), C16D(H16D),
 C22D(H22D), C24D(H24D), C26D(H26D), C32D(H32D), C34D(H34D), C36D(H36D),
 C42D(H42D), C44D(H44D), C46D(H46D), C8(H8)
6.d Idealised Me refined as rotating group:
 C25B(H25A,H25B,H25C), C26B(H26A,H26B,H26E), C27B(H27A,H27B,H27C), C28B(H28A,
 H28B,H28C), C25A(H25D,H25E,H25F), C26A(H26F,H26G,H26H), C27A(H27D,H27E,H27F),
 C28A(H28D,H28E,H28F), C9(H9C,H9D,H9E), C10(H10A,H10B,H10C), C4(H4C,H4D,H4E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O00W O -0.4153(3) 0.0935(3) 0.0210(2) 0.0439(11) Uani 1 1 d . . . . .
B1B B -0.3227(3) -0.3411(4) 0.0439(3) 0.0237(12) Uani 1 1 d . . . . .
C1B C -0.4931(4) 0.0146(3) 0.1419(3) 0.0291(12) Uani 1 1 d . . . . .
F1B F -0.3167(2) -0.3470(2) -0.01815(16) 0.0377(8) Uani 1 1 d . . . . .
Ir1B Ir -0.38276(2) 0.08772(2) 0.16078(2) 0.02205(6) Uani 1 1 d . . . . .
N1B N -0.2829(3) 0.1045(3) 0.2990(2) 0.0233(9) Uani 1 1 d . . . . .
O1B O -0.5607(3) -0.0290(3) 0.1304(2) 0.0367(10) Uani 1 1 d . . . . .
C2B C -0.4024(4) 0.0918(4) 0.0742(3) 0.0315(13) Uani 1 1 d . . . . .
F2B F -0.3515(2) -0.41602(18) 0.0585(2) 0.0390(9) Uani 1 1 d . . . . .
N2B N -0.3599(3) 0.0853(3) 0.2579(2) 0.0241(9) Uani 1 1 d . . . . .
C3B C -0.2849(4) 0.1059(4) 0.3597(3) 0.0341(13) Uani 1 1 d . . . . .
H3B H -0.238886 0.117466 0.396930 0.041 Uiso 1 1 calc R . . . .
N3B N -0.1990(3) 0.1758(3) 0.2387(2) 0.0221(9) Uani 1 1 d . . . . .
C4B C -0.3646(4) 0.0879(4) 0.3584(3) 0.0429(16) Uani 1 1 d . . . . .
H4B H -0.385274 0.084463 0.393943 0.052 Uiso 1 1 calc R . . . .
N4B N -0.2596(3) 0.1720(3) 0.1853(2) 0.0218(9) Uani 1 1 d . . . . .
C5B C -0.4091(4) 0.0757(4) 0.2944(3) 0.0341(13) Uani 1 1 d . . . . .
H5B H -0.467000 0.062353 0.278522 0.041 Uiso 1 1 calc R . . . .
N5B N -0.3831(3) -0.3032(2) 0.0469(2) 0.0218(9) Uani 1 1 d . . . . .
C6B C -0.1278(3) 0.2401(3) 0.2468(3) 0.0258(11) Uani 1 1 d . . . . .
H6B H -0.076821 0.255686 0.280418 0.031 Uiso 1 1 calc R . . . .
N6B N -0.2372(3) -0.2858(2) 0.0920(2) 0.0206(9) Uani 1 1 d . . . . .
C7B C -0.1420(4) 0.2795(3) 0.1976(3) 0.0286(12) Uani 1 1 d . . . . .
H7B H -0.103209 0.327106 0.190417 0.034 Uiso 1 1 calc R . . . .
C8B C -0.2246(4) 0.2354(3) 0.1607(3) 0.0257(11) Uani 1 1 d . . . . .
H8B H -0.252267 0.248500 0.123227 0.031 Uiso 1 1 calc R . . . .
C9B C -0.2147(3) 0.1116(3) 0.2744(3) 0.0229(10) Uani 1 1 d . . . . .
H9B H -0.163660 0.126508 0.312004 0.027 Uiso 1 1 calc R . . . .
C10B C -0.2317(3) 0.0335(3) 0.2353(2) 0.0216(10) Uani 1 1 d . . . . .
C11B C -0.2697(4) -0.0368(3) 0.2554(3) 0.0272(11) Uani 1 1 d . . . . .
H11B H -0.286305 -0.035835 0.292707 0.033 Uiso 1 1 calc R . . . .
C12B C -0.2836(4) -0.1084(3) 0.2214(3) 0.0284(12) Uani 1 1 d . . . . .
H12B H -0.309600 -0.156290 0.235484 0.034 Uiso 1 1 calc R . . . .
C13B C -0.2597(3) -0.1106(3) 0.1665(2) 0.0202(10) Uani 1 1 d . . . . .
C14B C -0.2204(3) -0.0398(3) 0.1474(3) 0.0234(10) Uani 1 1 d . . . . .
H14B H -0.202952 -0.040555 0.110424 0.028 Uiso 1 1 calc R . . . .
C15B C -0.2063(3) 0.0314(3) 0.1813(3) 0.0230(10) Uani 1 1 d . . . . .
H15B H -0.179016 0.079441 0.167733 0.028 Uiso 1 1 calc R . . . .
C16B C -0.2800(3) -0.1875(3) 0.1271(2) 0.0208(10) Uani 1 1 d . . . . .
C17B C -0.3613(3) -0.2311(3) 0.0854(3) 0.0221(10) Uani 1 1 d . . . . .
C18B C -0.4327(3) -0.2144(3) 0.0707(3) 0.0256(11) Uani 1 1 d . . . . .
C19B C -0.4953(3) -0.2778(3) 0.0248(3) 0.0282(12) Uani 1 1 d . . . . .
H19B H -0.550697 -0.284020 0.006046 0.034 Uiso 1 1 calc R . . . .
C20B C -0.4637(3) -0.3311(3) 0.0103(3) 0.0258(11) Uani 1 1 d . . . . .
C21B C -0.1673(3) -0.2975(3) 0.1046(3) 0.0239(11) Uani 1 1 d . . . . .
C22B C -0.1031(3) -0.2347(3) 0.1522(3) 0.0244(11) Uani 1 1 d . . . . .
H22B H -0.047812 -0.229324 0.169947 0.029 Uiso 1 1 calc R . . . .
C23B C -0.1330(3) -0.1820(3) 0.1690(3) 0.0235(11) Uani 1 1 d . . . . .
C24B C -0.2188(3) -0.2147(3) 0.1308(3) 0.0215(10) Uani 1 1 d . . . . .
C25B C -0.5069(4) -0.4056(3) -0.0391(3) 0.0339(13) Uani 1 1 d . . . . .
H25A H -0.489579 -0.445851 -0.022885 0.051 Uiso 1 1 calc GR . . . .
H25B H -0.492193 -0.394730 -0.078349 0.051 Uiso 1 1 calc GR . . . .
H25C H -0.567301 -0.425097 -0.048709 0.051 Uiso 1 1 calc GR . . . .
C26B C -0.4410(4) -0.1425(4) 0.0956(3) 0.0361(14) Uani 1 1 d . . . . .
H26A H -0.393398 -0.094575 0.094728 0.054 Uiso 1 1 calc GR . . . .
H26B H -0.442249 -0.143212 0.139857 0.054 Uiso 1 1 calc GR . . . .
H26E H -0.492725 -0.142652 0.068676 0.054 Uiso 1 1 calc GR . . . .
C27B C -0.1624(3) -0.3655(3) 0.0703(3) 0.0276(12) Uani 1 1 d . . . . .
H27A H -0.141370 -0.349641 0.034464 0.041 Uiso 1 1 calc GR . . . .
H27B H -0.218046 -0.409857 0.053810 0.041 Uiso 1 1 calc GR . . . .
H27C H -0.124672 -0.381977 0.099917 0.041 Uiso 1 1 calc GR . . . .
C28B C -0.0830(4) -0.1068(3) 0.2184(3) 0.0310(13) Uani 1 1 d . . . . .
H28A H -0.077944 -0.061061 0.197553 0.046 Uiso 1 1 calc GR . . . .
H28B H -0.027307 -0.103299 0.239274 0.046 Uiso 1 1 calc GR . . . .
H28C H -0.110969 -0.106974 0.250639 0.046 Uiso 1 1 calc GR . . . .
B1A B 0.2487(4) -0.3688(3) -0.0262(3) 0.0220(11) Uani 1 1 d . . . . .
C1A C -0.1844(4) -0.3986(4) -0.3034(3) 0.0402(15) Uani 1 1 d . . . . .
F1A F 0.30577(18) -0.30551(18) -0.04409(15) 0.0273(7) Uani 1 1 d . . . . .
Ir1A Ir -0.25437(2) -0.45981(2) -0.26065(2) 0.03027(7) Uani 1 1 d . . . . .
N1A N -0.2734(3) -0.3578(3) -0.1587(2) 0.0256(10) Uani 1 1 d . . . . .
O1A O -0.1390(4) -0.3614(4) -0.3272(3) 0.0569(14) Uani 1 1 d . . . . .
C2A C -0.2527(4) -0.5484(4) -0.3019(4) 0.0453(17) Uani 1 1 d . . . . .
F2A F 0.28880(19) -0.41239(19) 0.00432(15) 0.0266(7) Uani 1 1 d . . . . .
N2A N -0.2643(3) -0.3634(3) -0.2177(2) 0.0257(10) Uani 1 1 d . . . . .
O2A O -0.2530(4) -0.6037(3) -0.3280(3) 0.0681(18) Uani 1 1 d . . . . .
C3A C -0.2844(3) -0.2922(3) -0.1439(3) 0.0305(12) Uani 1 1 d . . . . .
H3A H -0.291050 -0.274917 -0.105010 0.037 Uiso 1 1 calc R . . . .
N3A N -0.3267(3) -0.4936(3) -0.1513(3) 0.0354(12) Uani 1 1 d . . . . .
C4A C -0.2842(4) -0.2556(3) -0.1957(3) 0.0348(14) Uani 1 1 d . . . . .
H4A H -0.291218 -0.208294 -0.200224 0.042 Uiso 1 1 calc R . . . .
N4A N -0.3293(3) -0.5247(3) -0.2110(3) 0.0389(13) Uani 1 1 d . . . . .
C5A C -0.2717(4) -0.3014(3) -0.2402(3) 0.0324(13) Uani 1 1 d . . . . .
H5A H -0.268756 -0.290168 -0.281203 0.039 Uiso 1 1 calc R . . . .
N5A N 0.1747(3) -0.4220(3) -0.0852(2) 0.0205(9) Uani 1 1 d . . . . .
C6A C -0.3853(4) -0.5450(5) -0.1298(4) 0.0479(19) Uani 1 1 d . . . . .
H6A H -0.395377 -0.536306 -0.090436 0.058 Uiso 1 1 calc R . . . .
N6A N 0.2127(3) -0.3365(2) 0.0197(2) 0.0206(9) Uani 1 1 d . . . . .
C7A C -0.4275(4) -0.6125(4) -0.1767(4) 0.051(2) Uani 1 1 d . . . . .
H7A H -0.472317 -0.660019 -0.175593 0.062 Uiso 1 1 calc R . . . .
C8A C -0.3925(4) -0.5982(4) -0.2257(4) 0.0477(19) Uani 1 1 d . . . . .
H8A H -0.410528 -0.634992 -0.264354 0.057 Uiso 1 1 calc R . . . .
C9A C -0.2637(3) -0.4149(3) -0.1186(3) 0.0265(11) Uani 1 1 d . . . . .
H9A H -0.273371 -0.401745 -0.077499 0.032 Uiso 1 1 calc R . . . .
C10A C -0.1759(3) -0.4106(3) -0.1026(2) 0.0221(10) Uani 1 1 d . . . . .
C11A C -0.1101(3) -0.3424(3) -0.1056(3) 0.0225(10) Uani 1 1 d . . . . .
H11A H -0.119877 -0.298955 -0.119400 0.027 Uiso 1 1 calc R . . . .
C12A C -0.0306(3) -0.3379(3) -0.0886(3) 0.0230(11) Uani 1 1 d . . . . .
H12A H 0.014408 -0.290991 -0.090347 0.028 Uiso 1 1 calc R . . . .
C13A C -0.0154(3) -0.4016(3) -0.0687(2) 0.0192(10) Uani 1 1 d . . . . .
C14A C -0.0814(3) -0.4687(3) -0.0647(3) 0.0248(11) Uani 1 1 d . . . . .
H14A H -0.071780 -0.511952 -0.050122 0.030 Uiso 1 1 calc R . . . .
C15A C -0.1615(3) -0.4733(3) -0.0817(3) 0.0255(11) Uani 1 1 d . . . . .
H15A H -0.206418 -0.519591 -0.078958 0.031 Uiso 1 1 calc R . . . .
C16A C 0.0705(3) -0.3952(3) -0.0526(2) 0.0183(9) Uani 1 1 d . . . . .
C17A C 0.1292(3) -0.3501(3) 0.0062(2) 0.0193(10) Uani 1 1 d . . . . .
C18A C 0.1220(3) -0.3112(3) 0.0612(3) 0.0230(10) Uani 1 1 d . . . . .
C19A C 0.2010(3) -0.2751(3) 0.1052(3) 0.0268(11) Uani 1 1 d . . . . .
H19A H 0.215657 -0.245115 0.146631 0.032 Uiso 1 1 calc R . . . .
C20A C 0.2559(3) -0.2901(3) 0.0783(3) 0.0254(11) Uani 1 1 d . . . . .
C21A C 0.1784(3) -0.4623(3) -0.1370(3) 0.0241(11) Uani 1 1 d . . . . .
C22A C 0.1002(3) -0.4978(3) -0.1830(3) 0.0252(11) Uani 1 1 d . . . . .
H22A H 0.086647 -0.529639 -0.223370 0.030 Uiso 1 1 calc R . . . .
C23A C 0.0455(3) -0.4792(3) -0.1605(3) 0.0225(10) Uani 1 1 d . . . . .
C24A C 0.0927(3) -0.4312(3) -0.0980(2) 0.0191(10) Uani 1 1 d . . . . .
C25A C 0.3482(3) -0.2573(4) 0.1055(3) 0.0336(13) Uani 1 1 d . . . . .
H25D H 0.367198 -0.294881 0.089799 0.050 Uiso 1 1 calc GR . . . .
H25E H 0.364325 -0.248839 0.152416 0.050 Uiso 1 1 calc GR . . . .
H25F H 0.373822 -0.206652 0.092121 0.050 Uiso 1 1 calc GR . . . .
C26A C 0.0457(4) -0.3102(4) 0.0726(3) 0.0295(12) Uani 1 1 d . . . . .
H26F H 0.023586 -0.281757 0.042586 0.044 Uiso 1 1 calc GR . . . .
H26G H 0.060114 -0.283315 0.116758 0.044 Uiso 1 1 calc GR . . . .
H26H H 0.003486 -0.364815 0.066035 0.044 Uiso 1 1 calc GR . . . .
C27A C 0.2571(4) -0.4646(4) -0.1407(3) 0.0315(12) Uani 1 1 d . . . . .
H27D H 0.300340 -0.410276 -0.133203 0.047 Uiso 1 1 calc GR . . . .
H27E H 0.247474 -0.492698 -0.183278 0.047 Uiso 1 1 calc GR . . . .
H27F H 0.275405 -0.492386 -0.107931 0.047 Uiso 1 1 calc GR . . . .
C28A C -0.0445(3) -0.5037(4) -0.1974(3) 0.0308(13) Uani 1 1 d . . . . .
H28D H -0.055056 -0.524334 -0.242458 0.046 Uiso 1 1 calc GR . . . .
H28E H -0.057337 -0.457663 -0.194482 0.046 Uiso 1 1 calc GR . . . .
H28F H -0.079928 -0.545098 -0.179222 0.046 Uiso 1 1 calc GR . . . .
B1C B 0.7697(4) 0.5303(4) 0.4635(3) 0.0240(12) Uani 1 1 d . . . . .
F1C F 0.5032(2) 0.3617(2) 0.51940(19) 0.0429(9) Uani 1 1 d . . . . .
F2C F 0.5738(3) 0.3960(3) 0.6182(2) 0.0580(12) Uani 1 1 d . . . . .
F3C F 0.4794(3) 0.4364(3) 0.5813(2) 0.0513(10) Uani 1 1 d . . . . .
F4C F 0.7636(2) 0.7597(2) 0.6229(2) 0.0489(10) Uani 1 1 d . . . . .
F5C F 0.6353(3) 0.7214(2) 0.6140(2) 0.0489(10) Uani 1 1 d . . . . .
F6C F 0.6767(3) 0.7544(2) 0.5336(2) 0.0504(10) Uani 1 1 d . . . . .
F7C F 1.0815(6) 0.7768(7) 0.5805(5) 0.0514(9) Uani 0.460(11) 1 d D . . A 1
F8C F 0.9946(6) 0.8095(7) 0.6048(5) 0.0514(9) Uani 0.460(11) 1 d D . . A 1
F9C F 1.0634(7) 0.8740(6) 0.5436(5) 0.0514(9) Uani 0.460(11) 1 d D . . A 1
F10C F 0.8185(3) 0.7095(3) 0.2839(2) 0.0572(12) Uani 1 1 d . . . . .
C11C C 0.7142(3) 0.5469(3) 0.5052(3) 0.0246(11) Uani 1 1 d . . . . .
F11C F 0.9506(2) 0.7804(2) 0.31213(18) 0.0427(9) Uani 1 1 d . . . . .
C12C C 0.6539(3) 0.4838(3) 0.5210(3) 0.0265(11) Uani 1 1 d . . . . .
H12C H 0.646881 0.431324 0.508058 0.032 Uiso 1 1 calc R . . . .
F12C F 0.8996(3) 0.6549(2) 0.28076(19) 0.0479(10) Uani 1 1 d . . . . .
C13C C 0.6038(3) 0.4947(3) 0.5547(3) 0.0268(11) Uani 1 1 d . . . . .
F13C F 0.4558(4) 0.4321(5) 0.2885(3) 0.0522(9) Uani 0.717(10) 1 d D U . B 1
C14C C 0.6129(3) 0.5697(4) 0.5761(3) 0.0294(12) Uani 1 1 d . . . . .
H14C H 0.580161 0.577553 0.600550 0.035 Uiso 1 1 calc R . . . .
F14C F 0.5357(4) 0.5443(4) 0.2739(4) 0.0522(9) Uani 0.717(10) 1 d D U . B 1
C15C C 0.6719(3) 0.6338(4) 0.5606(3) 0.0280(12) Uani 1 1 d . . . . .
F15C F 0.4873(5) 0.4399(5) 0.2006(3) 0.0522(9) Uani 0.717(10) 1 d D U . B 1
C16C C 0.7205(3) 0.6223(3) 0.5255(3) 0.0261(11) Uani 1 1 d . . . . .
H16C H 0.759145 0.667119 0.514924 0.031 Uiso 1 1 calc R . . . .
F16C F 0.7848(2) 0.3767(2) 0.25620(18) 0.0382(8) Uani 1 1 d . . . . .
C17C C 0.5409(4) 0.4234(4) 0.5690(3) 0.0336(13) Uani 1 1 d . . . . .
F17C F 0.6575(2) 0.2978(2) 0.20395(17) 0.0390(8) Uani 1 1 d . . . . .
C18C C 0.6860(4) 0.7172(4) 0.5816(3) 0.0348(13) Uani 1 1 d . . . . .
F18C F 0.7170(3) 0.2803(2) 0.29578(19) 0.0446(9) Uani 1 1 d . . . . .
C21C C 0.8370(3) 0.6136(3) 0.4530(3) 0.0247(11) Uani 1 1 d . . . . .
C22C C 0.8975(3) 0.6748(3) 0.5042(3) 0.0249(11) Uani 1 1 d . . . . .
H22C H 0.897157 0.668730 0.546649 0.030 Uiso 1 1 calc R . . . .
F22C F 1.0751(2) 0.5700(3) 0.5950(2) 0.0554(12) Uani 1 1 d . . . . .
C23C C 0.9574(3) 0.7432(3) 0.4958(3) 0.0280(12) Uani 1 1 d . . . . .
F23C F 1.0610(3) 0.4706(3) 0.6427(2) 0.0605(12) Uani 1 1 d . . . . .
C24C C 0.9590(4) 0.7568(3) 0.4347(3) 0.0302(12) Uani 1 1 d . . . . .
H24C H 1.000164 0.803674 0.428672 0.036 Uiso 1 1 calc R . . . .
F24C F 1.0256(2) 0.5593(3) 0.67320(19) 0.0498(10) Uani 1 1 d . . . . .
C25C C 0.8982(3) 0.6993(3) 0.3830(3) 0.0273(11) Uani 1 1 d . . . . .
C26C C 0.8401(3) 0.6295(3) 0.3923(3) 0.0262(11) Uani 1 1 d . . . . .
H26C H 0.800474 0.590790 0.355666 0.031 Uiso 1 1 calc R . . . .
C27C C 1.0214(5) 0.8025(5) 0.5527(4) 0.0514(9) Uani 1 1 d D . . . .
C28C C 0.8923(4) 0.7114(4) 0.3156(3) 0.0333(13) Uani 1 1 d . . . . .
C31C C 0.7078(3) 0.4780(3) 0.3925(3) 0.0212(10) Uani 1 1 d . . . . .
C32C C 0.6377(3) 0.4880(3) 0.3592(3) 0.0246(11) Uani 1 1 d . . . . .
H32C H 0.620582 0.521257 0.380609 0.029 Uiso 1 1 calc R . . . .
C33C C 0.5922(3) 0.4510(3) 0.2956(3) 0.0271(11) Uani 1 1 d . . . . .
C34C C 0.6141(3) 0.4011(3) 0.2622(3) 0.0247(11) Uani 1 1 d . . . . .
H34C H 0.583397 0.376235 0.218693 0.030 Uiso 1 1 calc R . . . .
C35C C 0.6823(3) 0.3890(3) 0.2947(3) 0.0222(10) Uani 1 1 d . . . . .
C36C C 0.7283(3) 0.4271(3) 0.3582(2) 0.0211(10) Uani 1 1 d . . . . .
H36C H 0.775388 0.418178 0.378911 0.025 Uiso 1 1 calc R . . . .
C37C C 0.5189(5) 0.4658(5) 0.2631(4) 0.0522(9) Uani 1 1 d D U . . .
C38C C 0.7096(4) 0.3360(3) 0.2629(3) 0.0280(12) Uani 1 1 d . . . . .
C41C C 0.8176(3) 0.4804(3) 0.5020(3) 0.0249(11) Uani 1 1 d . . . . .
C42C C 0.7762(4) 0.3974(3) 0.4970(3) 0.0281(12) Uani 1 1 d . . . . .
H42C H 0.719516 0.370496 0.470951 0.034 Uiso 1 1 calc R . . . .
C43C C 0.8144(4) 0.3535(4) 0.5281(3) 0.0314(12) Uani 1 1 d . . . . .
C44C C 0.8971(4) 0.3908(4) 0.5684(3) 0.0335(13) Uani 1 1 d . . . . .
H44C H 0.924038 0.361228 0.589992 0.040 Uiso 1 1 calc R . . . .
C45C C 0.9376(4) 0.4716(4) 0.5755(3) 0.0289(12) Uani 1 1 d . . . . .
C46C C 0.8998(3) 0.5152(3) 0.5430(3) 0.0278(11) Uani 1 1 d . . . . .
H46C H 0.930967 0.571017 0.548799 0.033 Uiso 1 1 calc R . . . .
C47C C 0.7675(5) 0.2664(4) 0.5197(3) 0.0441(15) Uani 1 1 d . U . . .
C48C C 1.0244(4) 0.5162(4) 0.6206(3) 0.0358(14) Uani 1 1 d . . . . .
B1D B 0.2129(4) -0.0157(3) 0.2013(3) 0.0200(11) Uani 1 1 d . . . . .
F1D F 0.2067(5) 0.0520(6) 0.4423(4) 0.0535(10) Uani 0.5 1 d D U . C 1
F2D F 0.0993(6) -0.0590(5) 0.4047(5) 0.0535(10) Uani 0.5 1 d D U . C 1
F3D F 0.0849(6) 0.0485(6) 0.4298(5) 0.0535(10) Uani 0.5 1 d D U . C 1
F7D F -0.0884(2) -0.0845(2) 0.04913(18) 0.0406(9) Uani 1 1 d . . . . .
F8D F -0.1155(2) -0.1983(2) -0.00179(19) 0.0414(9) Uani 1 1 d . . . . .
F9D F -0.0802(2) -0.0969(2) -0.04609(18) 0.0423(9) Uani 1 1 d . . . . .
F10D F 0.1404(2) -0.1643(2) -0.08289(17) 0.0414(9) Uani 1 1 d . . . . .
C11D C 0.1651(3) 0.0178(3) 0.2413(2) 0.0195(10) Uani 1 1 d . . . . .
F11D F 0.2469(2) -0.05683(19) -0.03169(17) 0.0322(7) Uani 1 1 d . . . . .
C12D C 0.1633(3) 0.0048(3) 0.3032(3) 0.0246(11) Uani 1 1 d . . . . .
H12D H 0.189701 -0.026252 0.322710 0.029 Uiso 1 1 calc R . . . .
F12D F 0.2350(3) -0.1656(2) -0.00147(19) 0.0433(9) Uani 1 1 d . . . . .
C13D C 0.1246(4) 0.0351(3) 0.3370(3) 0.0288(12) Uani 1 1 d D . . . .
F13D F 0.3608(3) 0.1947(3) 0.0636(2) 0.0461(10) Uani 1 1 d . . . . .
C14D C 0.0840(3) 0.0793(3) 0.3095(3) 0.0304(12) Uani 1 1 d . . . . .
H14D H 0.055600 0.098733 0.331602 0.036 Uiso 1 1 calc R . . . .
F14D F 0.4241(3) 0.1213(3) 0.0643(2) 0.0505(11) Uani 1 1 d . . . . .
C15D C 0.0859(3) 0.0944(3) 0.2492(3) 0.0259(11) Uani 1 1 d . . . . .
F15D F 0.4913(3) 0.2409(3) 0.1144(2) 0.0706(16) Uani 1 1 d . . . . .
C16D C 0.1263(3) 0.0652(3) 0.2163(3) 0.0222(10) Uani 1 1 d . . . . .
H16D H 0.127669 0.077932 0.175368 0.027 Uiso 1 1 calc R . . . .
F16D F 0.4936(5) 0.2870(4) 0.3442(4) 0.0417(7) Uani 0.6 1 d D U . D 1
C17D C 0.1246(4) 0.0182(4) 0.4004(3) 0.0535(10) Uani 1 1 d D U . . .
F17D F 0.5656(6) 0.2072(6) 0.3511(6) 0.0417(7) Uani 0.4 1 d D U . D 2
C18D C 0.0413(6) 0.1395(6) 0.2178(5) 0.0642(7) Uani 1 1 d . . . . .
F18D F 0.4617(4) 0.1875(4) 0.3872(3) 0.0417(7) Uani 0.6 1 d D U . D 1
F19D F 0.4473(5) -0.1178(6) 0.2431(4) 0.0405(7) Uani 0.577(14) 1 d D U . E 1
F20D F 0.4673(4) -0.0862(6) 0.3426(4) 0.0405(7) Uani 0.577(14) 1 d D U . E 1
C21D C 0.1544(3) -0.0575(3) 0.1271(2) 0.0190(10) Uani 1 1 d . . . . .
F21D F 0.4175(5) -0.2116(5) 0.2983(5) 0.0405(7) Uani 0.577(14) 1 d D U . E 1
C22D C 0.0704(3) -0.0736(3) 0.1014(2) 0.0189(10) Uani 1 1 d . . . . .
H22D H 0.042594 -0.062440 0.128875 0.023 Uiso 1 1 calc R . . . .
F22D F 0.1337(2) -0.3337(2) 0.30275(18) 0.0376(8) Uani 1 1 d . . . . .
C23D C 0.0258(3) -0.1056(3) 0.0365(3) 0.0220(10) Uani 1 1 d . . . . .
F23D F 0.0953(2) -0.2474(2) 0.33353(18) 0.0400(9) Uani 1 1 d . . . . .
C24D C 0.0640(3) -0.1231(3) -0.0055(3) 0.0233(11) Uani 1 1 d . . . . .
H24D H 0.034754 -0.142558 -0.049993 0.028 Uiso 1 1 calc R . . . .
F24D F 0.0474(2) -0.3053(2) 0.23432(18) 0.0393(9) Uani 1 1 d . . . . .
C25D C 0.1461(3) -0.1113(3) 0.0198(2) 0.0213(10) Uani 1 1 d . . . . .
C26D C 0.1896(3) -0.0809(3) 0.0846(2) 0.0200(10) Uani 1 1 d . . . . .
H26D H 0.244933 -0.075784 0.100703 0.024 Uiso 1 1 calc R . . . .
C27D C -0.0635(3) -0.1208(3) 0.0099(3) 0.0264(11) Uani 1 1 d . . . . .
C28D C 0.1912(4) -0.1253(3) -0.0234(3) 0.0273(11) Uani 1 1 d . . . . .
C31D C 0.2992(3) 0.0606(3) 0.2051(3) 0.0217(10) Uani 1 1 d . . . . .
C32D C 0.3224(3) 0.0882(3) 0.1528(3) 0.0209(10) Uani 1 1 d . . . . .
H32D H 0.284900 0.062881 0.110858 0.025 Uiso 1 1 calc R . . . .
C33D C 0.3990(3) 0.1518(3) 0.1597(3) 0.0237(11) Uani 1 1 d . . . . .
C34D C 0.4543(3) 0.1911(3) 0.2200(3) 0.0290(12) Uani 1 1 d . . . . .
H34D H 0.506608 0.233717 0.224650 0.035 Uiso 1 1 calc R . . . .
C35D C 0.4326(3) 0.1674(3) 0.2740(3) 0.0291(12) Uani 1 1 d D . . . .
C36D C 0.3562(3) 0.1027(3) 0.2659(3) 0.0242(11) Uani 1 1 d . . . . .
H36D H 0.342236 0.086644 0.302998 0.029 Uiso 1 1 calc R . . . .
C37D C 0.4190(3) 0.1778(3) 0.1014(3) 0.0286(12) Uani 1 1 d . . . . .
C41D C 0.2348(3) -0.0842(3) 0.2337(2) 0.0209(10) Uani 1 1 d . . . . .
C42D C 0.3129(3) -0.0858(3) 0.2482(3) 0.0225(10) Uani 1 1 d . . . . .
H42D H 0.357446 -0.043991 0.240152 0.027 Uiso 1 1 calc R . . . .
C43D C 0.3273(3) -0.1471(3) 0.2743(3) 0.0252(11) Uani 1 1 d . . . . .
C44D C 0.2648(4) -0.2085(3) 0.2875(3) 0.0269(11) Uani 1 1 d . . . . .
H44D H 0.275146 -0.249249 0.306403 0.032 Uiso 1 1 calc R . . . .
C45D C 0.1866(3) -0.2093(3) 0.2725(3) 0.0244(11) Uani 1 1 d . . . . .
C46D C 0.1722(3) -0.1488(3) 0.2454(3) 0.0225(10) Uani 1 1 d . . . . .
H46D H 0.117475 -0.151767 0.234471 0.027 Uiso 1 1 calc R . . . .
C47D C 0.4128(4) -0.1434(4) 0.2905(3) 0.0405(7) Uani 1 1 d D U . . .
C48D C 0.1163(4) -0.2732(3) 0.2859(3) 0.0294(12) Uani 1 1 d . . . . .
C2 C 0.4905(4) 0.2118(3) 0.3374(3) 0.0417(7) Uani 1 1 d D U . . .
F2E F 0.0630(9) -0.0525(7) 0.3977(7) 0.0535(10) Uani 0.3 1 d D U . C 2
F1E F 0.1322(14) -0.0513(10) 0.4122(12) 0.0535(10) Uani 0.2 1 d D U . C 3
F3E F 0.1174(10) 0.0763(8) 0.4366(7) 0.0535(10) Uani 0.3 1 d D U . C 2
F0AA F 1.0616(6) 0.7685(5) 0.5951(4) 0.0514(9) Uani 0.540(11) 1 d D . . A 2
F1AA F 1.0858(6) 0.8583(5) 0.5391(4) 0.0514(9) Uani 0.540(11) 1 d D . . A 2
F2AA F 0.9888(5) 0.8353(6) 0.5864(5) 0.0514(9) Uani 0.540(11) 1 d D . . A 2
F17E F 0.5705(4) 0.2303(4) 0.3407(4) 0.0417(7) Uani 0.6 1 d D . . D 1
F18E F 0.4798(6) 0.1704(6) 0.3844(5) 0.0417(7) Uani 0.4 1 d D U . D 2
F16E F 0.5058(8) 0.2853(6) 0.3576(6) 0.0417(7) Uani 0.4 1 d D U . D 2
F3AA F 0.5463(9) 0.5388(9) 0.2462(9) 0.0522(9) Uani 0.283(10) 1 d D U . B 2
F4AA F 0.4719(11) 0.4126(11) 0.2074(7) 0.0522(9) Uani 0.283(10) 1 d D U . B 2
F5AA F 0.4677(10) 0.4697(13) 0.2944(8) 0.0522(9) Uani 0.283(10) 1 d D U . B 2
F20E F 0.4570(6) -0.1158(9) 0.3517(5) 0.0405(7) Uani 0.423(14) 1 d D U . E 2
F21E F 0.4058(7) -0.2201(6) 0.2757(7) 0.0405(7) Uani 0.423(14) 1 d D U . E 2
F19E F 0.4609(7) -0.1049(8) 0.2572(6) 0.0405(7) Uani 0.423(14) 1 d D U . E 2
F6AA F 0.7418(3) 0.2443(2) 0.5697(2) 0.0630(13) Uani 1 1 d . U . F 2
F7AA F 0.7003(4) 0.2349(3) 0.4686(2) 0.0833(19) Uani 1 1 d . U . G 2
F8AA F 0.8139(4) 0.2273(3) 0.5138(3) 0.0801(16) Uani 1 1 d . U . H 2
F9AA F 0.0488(10) 0.0010(14) 0.4106(10) 0.0535(10) Uani 0.2 1 d D U . C 3
F0BA F 0.1953(8) 0.0188(9) 0.4398(7) 0.0535(10) Uani 0.3 1 d D U . C 2
F1BA F 0.1804(12) 0.0707(11) 0.4525(8) 0.0535(10) Uani 0.2 1 d D U . C 3
F1 F -0.0214(3) 0.0950(3) 0.1621(3) 0.0642(7) Uani 1 1 d . . . I 1
F2 F -0.0014(3) 0.1590(3) 0.2510(3) 0.0642(7) Uani 1 1 d . . . J 1
F3 F 0.0864(3) 0.2023(3) 0.1987(3) 0.0642(7) Uani 1 1 d . . . K 1
C5 C 0.3199(9) 0.2616(10) 0.6259(8) 0.072(6) Uani 0.5 1 d D . . . .
H5C H 0.335877 0.306371 0.602882 0.086 Uiso 0.5 1 calc R . . . .
H5D H 0.313646 0.282062 0.665895 0.086 Uiso 0.5 1 calc R . . . .
C7 C 0.2346(9) 0.1997(9) 0.5848(8) 0.078(6) Uani 0.5 1 d D . . . .
H7C H 0.199651 0.227812 0.569399 0.093 Uiso 0.5 1 calc R . . . .
H7D H 0.241412 0.175429 0.546604 0.093 Uiso 0.5 1 calc R . . . .
C8 C 0.1892(14) 0.1371(10) 0.6123(10) 0.087(8) Uani 0.5 1 d D . . . .
H8 H 0.210735 0.147290 0.657850 0.105 Uiso 0.5 1 calc R . . . .
C9 C 0.3888(14) 0.241(2) 0.6439(11) 0.135(13) Uani 0.5 1 d D . . . .
H9C H 0.429659 0.269150 0.622865 0.202 Uiso 0.5 1 calc GR . . . .
H9D H 0.368759 0.183570 0.630674 0.202 Uiso 0.5 1 calc GR . . . .
H9E H 0.414942 0.256052 0.690586 0.202 Uiso 0.5 1 calc GR . . . .
C10 C 0.1209(15) 0.0647(15) 0.5877(10) 0.111(9) Uani 0.5 1 d D . . . .
H10A H 0.083805 0.068148 0.548047 0.167 Uiso 0.5 1 calc GR . . . .
H10B H 0.090903 0.050584 0.619082 0.167 Uiso 0.5 1 calc GR . . . .
H10C H 0.139434 0.023910 0.578443 0.167 Uiso 0.5 1 calc GR . . . .
C3 C 0.500000 0.000000 0.500000 0.063(7) Uani 0.5 2 d DS T P . .
C4 C 0.3558(9) -0.0143(12) 0.4357(9) 0.072(6) Uani 0.5 1 d D . . . .
H4C H 0.338564 -0.059461 0.401435 0.108 Uiso 0.25 1 calc GR . . L 1
H4D H 0.332456 0.022027 0.418980 0.108 Uiso 0.25 1 calc GR . . L 1
H4E H 0.335419 -0.033490 0.471107 0.108 Uiso 0.25 1 calc GR . . L 1
C0AA C 0.4472(12) 0.0278(15) 0.4590(13) 0.052(8) Uani 0.25 1 d D . . M 1
C1AA C 0.4100(10) -0.0392(18) 0.4791(14) 0.056(8) Uani 0.25 1 d D . . M 2


_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
O00W C2B 1.136(7) . ?
B1B F1B 1.400(7) . ?
B1B F2B 1.379(7) . ?
B1B N5B 1.548(7) . ?
B1B N6B 1.536(7) . ?
C1B Ir1B 1.858(6) . ?
C1B O1B 1.132(7) . ?
Ir1B C2B 1.857(6) . ?
Ir1B N2B 2.075(5) . ?
Ir1B N4B 2.082(4) . ?
N1B N2B 1.356(6) . ?
N1B C3B 1.346(7) . ?
N1B C9B 1.457(7) . ?
N2B C5B 1.329(7) . ?
C3B C4B 1.361(9) . ?
N3B N4B 1.367(6) . ?
N3B C6B 1.341(7) . ?
N3B C9B 1.451(7) . ?
C4B C5B 1.383(9) . ?
N4B C8B 1.331(7) . ?
N5B C17B 1.393(7) . ?
N5B C20B 1.352(7) . ?
C6B C7B 1.373(8) . ?
N6B C21B 1.350(6) . ?
N6B C24B 1.397(7) . ?
C7B C8B 1.387(8) . ?
C9B C10B 1.516(7) . ?
C10B C11B 1.386(7) . ?
C10B C15B 1.391(7) . ?
C11B C12B 1.382(8) . ?
C12B C13B 1.393(8) . ?
C13B C14B 1.387(7) . ?
C13B C16B 1.483(7) . ?
C14B C15B 1.375(7) . ?
C16B C17B 1.401(7) . ?
C16B C24B 1.395(7) . ?
C17B C18B 1.428(7) . ?
C18B C19B 1.380(8) . ?
C18B C26B 1.496(8) . ?
C19B C20B 1.397(8) . ?
C20B C25B 1.491(8) . ?
C21B C22B 1.400(8) . ?
C21B C27B 1.482(8) . ?
C22B C23B 1.378(8) . ?
C23B C24B 1.431(7) . ?
C23B C28B 1.501(7) . ?
B1A F1A 1.397(6) . ?
B1A F2A 1.396(6) . ?
B1A N5A 1.537(7) . ?
B1A N6A 1.551(7) . ?
C1A Ir1A 1.861(8) . ?
C1A O1A 1.128(9) . ?
Ir1A C2A 1.851(7) . ?
Ir1A N2A 2.075(5) . ?
Ir1A N4A 2.051(6) . ?
N1A N2A 1.354(7) . ?
N1A C3A 1.352(7) . ?
N1A C9A 1.463(7) . ?
C2A O2A 1.144(8) . ?
N2A C5A 1.330(7) . ?
C3A C4A 1.367(9) . ?
N3A N4A 1.383(8) . ?
N3A C6A 1.346(8) . ?
N3A C9A 1.449(8) . ?
C4A C5A 1.381(9) . ?
N4A C8A 1.350(8) . ?
N5A C21A 1.356(7) . ?
N5A C24A 1.398(6) . ?
C6A C7A 1.375(11) . ?
N6A C17A 1.399(6) . ?
N6A C20A 1.347(7) . ?
C7A C8A 1.385(12) . ?
C9A C10A 1.529(7) . ?
C10A C11A 1.387(7) . ?
C10A C15A 1.381(7) . ?
C11A C12A 1.380(7) . ?
C12A C13A 1.397(7) . ?
C13A C14A 1.386(7) . ?
C13A C16A 1.481(7) . ?
C14A C15A 1.388(7) . ?
C16A C17A 1.397(7) . ?
C16A C24A 1.399(7) . ?
C17A C18A 1.436(7) . ?
C18A C19A 1.379(7) . ?
C18A C26A 1.498(8) . ?
C19A C20A 1.404(8) . ?
C20A C25A 1.488(7) . ?
C21A C22A 1.389(8) . ?
C21A C27A 1.490(7) . ?
C22A C23A 1.378(8) . ?
C23A C24A 1.430(7) . ?
C23A C28A 1.503(7) . ?
B1C C11C 1.640(8) . ?
B1C C21C 1.638(8) . ?
B1C C31C 1.637(8) . ?
B1C C41C 1.652(8) . ?
F1C C17C 1.343(7) . ?
F2C C17C 1.331(7) . ?
F3C C17C 1.336(7) . ?
F4C C18C 1.351(7) . ?
F5C C18C 1.337(7) . ?
F6C C18C 1.313(8) . ?
F7C C27C 1.389(13) . ?
F8C C27C 1.381(12) . ?
F9C C27C 1.312(12) . ?
F10C C28C 1.340(7) . ?
C11C C12C 1.401(8) . ?
C11C C16C 1.400(8) . ?
F11C C28C 1.336(7) . ?
C12C C13C 1.389(8) . ?
F12C C28C 1.336(7) . ?
C13C C14C 1.380(8) . ?
C13C C17C 1.497(8) . ?
F13C C37C 1.365(10) . ?
C14C C15C 1.395(8) . ?
F14C C37C 1.363(10) . ?
C15C C16C 1.391(8) . ?
C15C C18C 1.495(9) . ?
F15C C37C 1.318(10) . ?
F16C C38C 1.344(7) . ?
F17C C38C 1.341(7) . ?
F18C C38C 1.335(7) . ?
C21C C22C 1.408(8) . ?
C21C C26C 1.396(8) . ?
C22C C23C 1.379(8) . ?
F22C C48C 1.343(8) . ?
C23C C24C 1.390(8) . ?
C23C C27C 1.481(9) . ?
F23C C48C 1.325(7) . ?
C24C C25C 1.387(8) . ?
F24C C48C 1.356(8) . ?
C25C C26C 1.390(8) . ?
C25C C28C 1.495(8) . ?
C27C F0AA 1.381(12) . ?
C27C F1AA 1.354(11) . ?
C27C F2AA 1.323(11) . ?
C31C C32C 1.395(7) . ?
C31C C36C 1.399(7) . ?
C32C C33C 1.392(8) . ?
C33C C34C 1.391(8) . ?
C33C C37C 1.491(9) . ?
C34C C35C 1.382(7) . ?
C35C C36C 1.395(7) . ?
C35C C38C 1.487(7) . ?
C37C F3AA 1.369(15) . ?
C37C F4AA 1.358(15) . ?
C37C F5AA 1.325(15) . ?
C41C C42C 1.412(8) . ?
C41C C46C 1.396(8) . ?
C42C C43C 1.382(8) . ?
C43C C44C 1.401(9) . ?
C43C C47C 1.482(9) . ?
C44C C45C 1.371(9) . ?
C45C C46C 1.387(8) . ?
C45C C48C 1.495(9) . ?
C47C F6AA 1.334(8) . ?
C47C F7AA 1.321(8) . ?
C47C F8AA 1.350(9) . ?
B1D C11D 1.648(8) . ?
B1D C21D 1.636(8) . ?
B1D C31D 1.638(7) . ?
B1D C41D 1.639(7) . ?
F1D C17D 1.403(10) . ?
F2D C17D 1.347(10) . ?
F3D C17D 1.341(9) . ?
F7D C27D 1.339(7) . ?
F8D C27D 1.343(6) . ?
F9D C27D 1.339(6) . ?
F10D C28D 1.346(7) . ?
C11D C12D 1.405(7) . ?
C11D C16D 1.398(7) . ?
F11D C28D 1.345(6) . ?
C12D C13D 1.388(8) . ?
F12D C28D 1.332(7) . ?
C13D C14D 1.386(8) . ?
C13D C17D 1.451(7) . ?
F13D C37D 1.332(7) . ?
C14D C15D 1.382(8) . ?
F14D C37D 1.341(7) . ?
C15D C16D 1.387(7) . ?
C15D C18D 1.479(10) . ?
F15D C37D 1.326(6) . ?
F16D C2 1.380(9) . ?
C17D F2E 1.341(11) . ?
C17D F1E 1.393(13) . ?
C17D F3E 1.374(11) . ?
C17D F9AA 1.385(12) . ?
C17D F0BA 1.356(12) . ?
C17D F1BA 1.330(12) . ?
F17D C2 1.374(10) . ?
C18D F1 1.374(11) . ?
C18D F2 1.335(10) . ?
C18D F3 1.310(10) . ?
F18D C2 1.366(8) . ?
F19D C47D 1.377(11) . ?
F20D C47D 1.359(10) . ?
C21D C22D 1.398(7) . ?
C21D C26D 1.405(7) . ?
F21D C47D 1.328(10) . ?
C22D C23D 1.397(7) . ?
F22D C48D 1.341(7) . ?
C23D C24D 1.393(8) . ?
C23D C27D 1.493(7) . ?
F23D C48D 1.332(7) . ?
C24D C25D 1.386(8) . ?
F24D C48D 1.345(7) . ?
C25D C26D 1.389(7) . ?
C25D C28D 1.490(7) . ?
C31D C32D 1.389(7) . ?
C31D C36D 1.408(7) . ?
C32D C33D 1.401(7) . ?
C33D C34D 1.381(8) . ?
C33D C37D 1.483(8) . ?
C34D C35D 1.396(8) . ?
C35D C36D 1.402(7) . ?
C35D C2 1.462(7) . ?
C41D C42D 1.402(7) . ?
C41D C46D 1.396(7) . ?
C42D C43D 1.399(7) . ?
C43D C44D 1.377(8) . ?
C43D C47D 1.492(8) . ?
C44D C45D 1.385(8) . ?
C45D C46D 1.393(7) . ?
C45D C48D 1.487(8) . ?
C47D F20E 1.319(11) . ?
C47D F21E 1.394(12) . ?
C47D F19E 1.322(13) . ?
C2 F17E 1.353(8) . ?
C2 F18E 1.340(10) . ?
C2 F16E 1.307(10) . ?
C5 C7 1.516(15) . ?
C5 C9 1.434(17) . ?
C7 C8 1.421(16) . ?
C8 C10 1.380(15) . ?
C3 C0AA 1.424(17) 2_656 ?
C3 C0AA 1.424(17) . ?
C3 C1AA 1.445(17) 2_656 ?
C3 C1AA 1.445(17) . ?
C4 C0AA 1.469(18) . ?
C4 C1AA 1.431(17) . ?

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
F1B B1B N5B 109.0(5) . . ?
F1B B1B N6B 109.8(4) . . ?
F2B B1B F1B 108.9(5) . . ?
F2B B1B N5B 110.7(4) . . ?
F2B B1B N6B 111.1(5) . . ?
N6B B1B N5B 107.3(4) . . ?
O1B C1B Ir1B 179.0(5) . . ?
C1B Ir1B N2B 91.7(2) . . ?
C1B Ir1B N4B 177.6(2) . . ?
C2B Ir1B C1B 88.9(3) . . ?
C2B Ir1B N2B 179.0(2) . . ?
C2B Ir1B N4B 92.8(2) . . ?
N2B Ir1B N4B 86.56(17) . . ?
N2B N1B C9B 120.3(4) . . ?
C3B N1B N2B 110.2(5) . . ?
C3B N1B C9B 129.1(5) . . ?
O00W C2B Ir1B 179.2(7) . . ?
N1B N2B Ir1B 123.0(3) . . ?
C5B N2B Ir1B 130.8(4) . . ?
C5B N2B N1B 105.7(5) . . ?
N1B C3B C4B 107.9(6) . . ?
N4B N3B C9B 120.3(4) . . ?
C6B N3B N4B 110.4(4) . . ?
C6B N3B C9B 129.1(5) . . ?
C3B C4B C5B 105.3(6) . . ?
N3B N4B Ir1B 122.6(3) . . ?
C8B N4B Ir1B 130.9(4) . . ?
C8B N4B N3B 106.1(4) . . ?
N2B C5B C4B 110.9(6) . . ?
C17B N5B B1B 125.2(4) . . ?
C20B N5B B1B 126.4(5) . . ?
C20B N5B C17B 108.3(4) . . ?
N3B C6B C7B 107.4(5) . . ?
C21B N6B B1B 126.3(4) . . ?
C21B N6B C24B 108.2(4) . . ?
C24B N6B B1B 125.5(4) . . ?
C6B C7B C8B 105.9(5) . . ?
N4B C8B C7B 110.2(5) . . ?
N1B C9B C10B 111.7(4) . . ?
N3B C9B N1B 109.0(4) . . ?
N3B C9B C10B 112.9(4) . . ?
C11B C10B C9B 119.5(5) . . ?
C11B C10B C15B 119.3(5) . . ?
C15B C10B C9B 121.2(5) . . ?
C12B C11B C10B 120.3(5) . . ?
C11B C12B C13B 120.4(5) . . ?
C12B C13B C16B 120.6(5) . . ?
C14B C13B C12B 118.9(5) . . ?
C14B C13B C16B 120.3(5) . . ?
C15B C14B C13B 120.7(5) . . ?
C14B C15B C10B 120.3(5) . . ?
C17B C16B C13B 118.4(5) . . ?
C24B C16B C13B 120.5(5) . . ?
C24B C16B C17B 121.1(5) . . ?
N5B C17B C16B 120.5(5) . . ?
N5B C17B C18B 107.9(4) . . ?
C16B C17B C18B 131.6(5) . . ?
C17B C18B C26B 129.3(5) . . ?
C19B C18B C17B 106.1(5) . . ?
C19B C18B C26B 124.5(5) . . ?
C18B C19B C20B 108.7(5) . . ?
N5B C20B C19B 109.1(5) . . ?
N5B C20B C25B 123.1(5) . . ?
C19B C20B C25B 127.8(5) . . ?
N6B C21B C22B 109.0(5) . . ?
N6B C21B C27B 123.3(5) . . ?
C22B C21B C27B 127.6(5) . . ?
C23B C22B C21B 108.9(5) . . ?
C22B C23B C24B 105.9(5) . . ?
C22B C23B C28B 125.1(5) . . ?
C24B C23B C28B 129.0(5) . . ?
N6B C24B C23B 108.0(4) . . ?
C16B C24B N6B 120.4(4) . . ?
C16B C24B C23B 131.6(5) . . ?
F1A B1A N5A 110.5(4) . . ?
F1A B1A N6A 109.7(4) . . ?
F2A B1A F1A 109.1(4) . . ?
F2A B1A N5A 110.4(4) . . ?
F2A B1A N6A 110.1(4) . . ?
N5A B1A N6A 106.9(4) . . ?
O1A C1A Ir1A 176.8(6) . . ?
C1A Ir1A N2A 93.4(2) . . ?
C1A Ir1A N4A 178.2(3) . . ?
C2A Ir1A C1A 88.2(3) . . ?
C2A Ir1A N2A 176.3(2) . . ?
C2A Ir1A N4A 93.1(3) . . ?
N4A Ir1A N2A 85.44(19) . . ?
N2A N1A C9A 119.9(4) . . ?
C3A N1A N2A 110.9(5) . . ?
C3A N1A C9A 129.0(5) . . ?
O2A C2A Ir1A 178.8(6) . . ?
N1A N2A Ir1A 122.7(3) . . ?
C5A N2A Ir1A 131.3(4) . . ?
C5A N2A N1A 105.7(5) . . ?
N1A C3A C4A 106.8(5) . . ?
N4A N3A C9A 119.8(5) . . ?
C6A N3A N4A 112.4(6) . . ?
C6A N3A C9A 127.8(6) . . ?
C3A C4A C5A 106.0(5) . . ?
N3A N4A Ir1A 122.7(4) . . ?
C8A N4A Ir1A 133.3(5) . . ?
C8A N4A N3A 103.8(6) . . ?
N2A C5A C4A 110.6(6) . . ?
C21A N5A B1A 126.3(4) . . ?
C21A N5A C24A 107.6(4) . . ?
C24A N5A B1A 125.8(4) . . ?
N3A C6A C7A 105.9(7) . . ?
C17A N6A B1A 125.1(4) . . ?
C20A N6A B1A 126.4(4) . . ?
C20A N6A C17A 108.5(4) . . ?
C6A C7A C8A 107.1(6) . . ?
N4A C8A C7A 110.8(7) . . ?
N1A C9A C10A 111.5(4) . . ?
N3A C9A N1A 108.7(4) . . ?
N3A C9A C10A 111.7(5) . . ?
C11A C10A C9A 120.3(5) . . ?
C15A C10A C9A 119.6(5) . . ?
C15A C10A C11A 120.0(5) . . ?
C12A C11A C10A 119.9(5) . . ?
C11A C12A C13A 120.7(5) . . ?
C12A C13A C16A 118.9(4) . . ?
C14A C13A C12A 118.8(5) . . ?
C14A C13A C16A 122.3(4) . . ?
C13A C14A C15A 120.5(5) . . ?
C10A C15A C14A 120.0(5) . . ?
C17A C16A C13A 119.6(5) . . ?
C17A C16A C24A 121.1(5) . . ?
C24A C16A C13A 119.2(4) . . ?
N6A C17A C18A 107.4(4) . . ?
C16A C17A N6A 120.6(5) . . ?
C16A C17A C18A 132.0(5) . . ?
C17A C18A C26A 129.0(5) . . ?
C19A C18A C17A 106.4(5) . . ?
C19A C18A C26A 124.6(5) . . ?
C18A C19A C20A 108.5(5) . . ?
N6A C20A C19A 109.2(5) . . ?
N6A C20A C25A 123.0(5) . . ?
C19A C20A C25A 127.7(5) . . ?
N5A C21A C22A 109.6(5) . . ?
N5A C21A C27A 122.5(5) . . ?
C22A C21A C27A 127.9(5) . . ?
C23A C22A C21A 108.8(5) . . ?
C22A C23A C24A 106.2(5) . . ?
C22A C23A C28A 125.0(5) . . ?
C24A C23A C28A 128.8(5) . . ?
N5A C24A C16A 120.2(4) . . ?
N5A C24A C23A 107.9(4) . . ?
C16A C24A C23A 131.9(5) . . ?
C11C B1C C41C 108.2(4) . . ?
C21C B1C C11C 111.2(5) . . ?
C21C B1C C41C 110.9(4) . . ?
C31C B1C C11C 109.2(4) . . ?
C31C B1C C21C 107.5(4) . . ?
C31C B1C C41C 110.0(4) . . ?
C12C C11C B1C 120.7(5) . . ?
C16C C11C B1C 123.9(5) . . ?
C16C C11C C12C 115.3(5) . . ?
C13C C12C C11C 122.8(5) . . ?
C12C C13C C17C 118.7(5) . . ?
C14C C13C C12C 121.0(5) . . ?
C14C C13C C17C 120.3(5) . . ?
C13C C14C C15C 117.5(5) . . ?
C14C C15C C18C 121.4(5) . . ?
C16C C15C C14C 121.2(5) . . ?
C16C C15C C18C 117.5(5) . . ?
C15C C16C C11C 122.1(5) . . ?
F1C C17C C13C 112.1(5) . . ?
F2C C17C F1C 104.9(5) . . ?
F2C C17C F3C 107.4(5) . . ?
F2C C17C C13C 113.4(5) . . ?
F3C C17C F1C 105.4(5) . . ?
F3C C17C C13C 113.0(5) . . ?
F4C C18C C15C 110.6(5) . . ?
F5C C18C F4C 104.8(5) . . ?
F5C C18C C15C 112.5(5) . . ?
F6C C18C F4C 107.8(5) . . ?
F6C C18C F5C 107.7(5) . . ?
F6C C18C C15C 113.0(5) . . ?
C22C C21C B1C 123.0(5) . . ?
C26C C21C B1C 122.8(5) . . ?
C26C C21C C22C 114.2(5) . . ?
C23C C22C C21C 123.3(5) . . ?
C22C C23C C24C 120.9(5) . . ?
C22C C23C C27C 119.6(6) . . ?
C24C C23C C27C 119.5(6) . . ?
C25C C24C C23C 117.4(5) . . ?
C24C C25C C26C 120.9(5) . . ?
C24C C25C C28C 120.9(5) . . ?
C26C C25C C28C 118.2(5) . . ?
C25C C26C C21C 123.2(5) . . ?
F7C C27C C23C 110.5(7) . . ?
F8C C27C F7C 98.4(8) . . ?
F8C C27C C23C 115.1(7) . . ?
F9C C27C F7C 105.0(8) . . ?
F9C C27C F8C 108.4(8) . . ?
F9C C27C C23C 117.4(8) . . ?
F0AA C27C C23C 111.9(7) . . ?
F1AA C27C C23C 113.9(7) . . ?
F1AA C27C F0AA 101.8(7) . . ?
F2AA C27C C23C 112.2(7) . . ?
F2AA C27C F0AA 105.1(8) . . ?
F2AA C27C F1AA 111.3(8) . . ?
F10C C28C C25C 112.1(5) . . ?
F11C C28C F10C 106.7(5) . . ?
F11C C28C C25C 113.3(5) . . ?
F12C C28C F10C 105.5(5) . . ?
F12C C28C F11C 106.2(5) . . ?
F12C C28C C25C 112.5(5) . . ?
C32C C31C B1C 122.9(5) . . ?
C32C C31C C36C 115.7(5) . . ?
C36C C31C B1C 121.0(5) . . ?
C33C C32C C31C 122.1(5) . . ?
C32C C33C C34C 121.2(5) . . ?
C32C C33C C37C 118.8(5) . . ?
C34C C33C C37C 120.0(5) . . ?
C35C C34C C33C 117.6(5) . . ?
C34C C35C C36C 120.9(5) . . ?
C34C C35C C38C 121.1(5) . . ?
C36C C35C C38C 117.9(5) . . ?
C35C C36C C31C 122.4(5) . . ?
F13C C37C C33C 110.8(7) . . ?
F14C C37C F13C 103.0(6) . . ?
F14C C37C C33C 112.4(6) . . ?
F15C C37C F13C 107.1(7) . . ?
F15C C37C F14C 107.2(7) . . ?
F15C C37C C33C 115.4(6) . . ?
F3AA C37C C33C 109.1(9) . . ?
F4AA C37C C33C 110.5(10) . . ?
F4AA C37C F3AA 105.8(12) . . ?
F5AA C37C C33C 120.5(9) . . ?
F5AA C37C F3AA 102.2(11) . . ?
F5AA C37C F4AA 107.6(12) . . ?
F16C C38C C35C 111.7(4) . . ?
F17C C38C F16C 106.4(5) . . ?
F17C C38C C35C 113.0(5) . . ?
F18C C38C F16C 105.7(5) . . ?
F18C C38C F17C 106.4(5) . . ?
F18C C38C C35C 113.2(5) . . ?
C42C C41C B1C 121.3(5) . . ?
C46C C41C B1C 124.1(5) . . ?
C46C C41C C42C 114.6(5) . . ?
C43C C42C C41C 123.0(5) . . ?
C42C C43C C44C 120.7(6) . . ?
C42C C43C C47C 120.1(6) . . ?
C44C C43C C47C 119.3(6) . . ?
C45C C44C C43C 117.2(5) . . ?
C44C C45C C46C 122.0(6) . . ?
C44C C45C C48C 120.4(5) . . ?
C46C C45C C48C 117.6(5) . . ?
C45C C46C C41C 122.6(5) . . ?
F6AA C47C C43C 112.9(6) . . ?
F6AA C47C F8AA 104.8(6) . . ?
F7AA C47C C43C 113.9(5) . . ?
F7AA C47C F6AA 106.2(7) . . ?
F7AA C47C F8AA 105.8(6) . . ?
F8AA C47C C43C 112.5(6) . . ?
F22C C48C F24C 104.5(5) . . ?
F22C C48C C45C 113.1(5) . . ?
F23C C48C F22C 107.5(5) . . ?
F23C C48C F24C 105.6(5) . . ?
F23C C48C C45C 114.3(6) . . ?
F24C C48C C45C 111.1(5) . . ?
C21D B1D C11D 111.8(4) . . ?
C21D B1D C31D 111.9(4) . . ?
C21D B1D C41D 106.1(4) . . ?
C31D B1D C11D 106.5(4) . . ?
C31D B1D C41D 109.9(4) . . ?
C41D B1D C11D 110.7(4) . . ?
C12D C11D B1D 123.6(5) . . ?
C16D C11D B1D 121.2(5) . . ?
C16D C11D C12D 115.2(5) . . ?
C13D C12D C11D 122.9(5) . . ?
C12D C13D C17D 119.6(5) . . ?
C14D C13D C12D 120.1(5) . . ?
C14D C13D C17D 120.2(5) . . ?
C15D C14D C13D 118.3(5) . . ?
C14D C15D C16D 121.1(5) . . ?
C14D C15D C18D 119.6(6) . . ?
C16D C15D C18D 119.2(6) . . ?
C15D C16D C11D 122.3(5) . . ?
F1D C17D C13D 109.5(6) . . ?
F2D C17D F1D 102.0(7) . . ?
F2D C17D C13D 115.2(7) . . ?
F3D C17D F1D 103.8(7) . . ?
F3D C17D F2D 108.6(7) . . ?
F3D C17D C13D 116.2(7) . . ?
F2E C17D C13D 111.9(8) . . ?
F2E C17D F3E 109.3(10) . . ?
F2E C17D F0BA 106.1(10) . . ?
F1E C17D C13D 115.2(11) . . ?
F3E C17D C13D 111.0(8) . . ?
F9AA C17D C13D 112.9(10) . . ?
F9AA C17D F1E 99.3(12) . . ?
F0BA C17D C13D 117.4(8) . . ?
F0BA C17D F3E 100.3(10) . . ?
F1BA C17D C13D 120.3(10) . . ?
F1BA C17D F1E 102.2(13) . . ?
F1BA C17D F9AA 104.2(12) . . ?
F1 C18D C15D 112.1(7) . . ?
F2 C18D C15D 114.7(8) . . ?
F2 C18D F1 100.8(6) . . ?
F3 C18D C15D 115.6(7) . . ?
F3 C18D F1 102.8(8) . . ?
F3 C18D F2 109.3(7) . . ?
C22D C21D B1D 125.7(4) . . ?
C22D C21D C26D 115.6(5) . . ?
C26D C21D B1D 118.7(4) . . ?
C23D C22D C21D 122.2(5) . . ?
C22D C23D C27D 121.2(5) . . ?
C24D C23D C22D 120.8(5) . . ?
C24D C23D C27D 118.0(5) . . ?
C25D C24D C23D 117.8(5) . . ?
C24D C25D C26D 121.1(5) . . ?
C24D C25D C28D 120.0(5) . . ?
C26D C25D C28D 118.8(5) . . ?
C25D C26D C21D 122.3(5) . . ?
F7D C27D F8D 105.9(5) . . ?
F7D C27D F9D 106.4(5) . . ?
F7D C27D C23D 113.3(4) . . ?
F8D C27D C23D 112.5(4) . . ?
F9D C27D F8D 105.6(4) . . ?
F9D C27D C23D 112.6(5) . . ?
F10D C28D C25D 113.1(5) . . ?
F11D C28D F10D 105.3(4) . . ?
F11D C28D C25D 111.9(4) . . ?
F12D C28D F10D 107.1(5) . . ?
F12D C28D F11D 105.2(5) . . ?
F12D C28D C25D 113.6(5) . . ?
C32D C31D B1D 125.7(5) . . ?
C32D C31D C36D 115.8(5) . . ?
C36D C31D B1D 118.5(5) . . ?
C31D C32D C33D 122.6(5) . . ?
C32D C33D C37D 119.2(5) . . ?
C34D C33D C32D 120.3(5) . . ?
C34D C33D C37D 120.4(5) . . ?
C33D C34D C35D 119.3(5) . . ?
C34D C35D C36D 119.3(5) . . ?
C34D C35D C2 118.4(5) . . ?
C36D C35D C2 122.3(5) . . ?
C35D C36D C31D 122.7(5) . . ?
F13D C37D F14D 105.0(5) . . ?
F13D C37D C33D 112.5(5) . . ?
F14D C37D C33D 112.4(5) . . ?
F15D C37D F13D 107.4(5) . . ?
F15D C37D F14D 105.7(5) . . ?
F15D C37D C33D 113.3(5) . . ?
C42D C41D B1D 124.6(5) . . ?
C46D C41D B1D 119.9(4) . . ?
C46D C41D C42D 115.4(5) . . ?
C43D C42D C41D 122.0(5) . . ?
C42D C43D C47D 119.0(5) . . ?
C44D C43D C42D 121.0(5) . . ?
C44D C43D C47D 120.0(5) . . ?
C43D C44D C45D 118.2(5) . . ?
C44D C45D C46D 120.5(5) . . ?
C44D C45D C48D 121.3(5) . . ?
C46D C45D C48D 118.1(5) . . ?
C45D C46D C41D 122.7(5) . . ?
F19D C47D C43D 110.3(6) . . ?
F20D C47D F19D 101.8(6) . . ?
F20D C47D C43D 112.4(6) . . ?
F21D C47D F19D 106.6(8) . . ?
F21D C47D F20D 109.3(6) . . ?
F21D C47D C43D 115.4(6) . . ?
F20E C47D C43D 114.1(7) . . ?
F20E C47D F21E 107.2(7) . . ?
F20E C47D F19E 106.7(8) . . ?
F21E C47D C43D 108.5(7) . . ?
F19E C47D C43D 117.7(8) . . ?
F19E C47D F21E 101.5(9) . . ?
F22D C48D F24D 105.8(5) . . ?
F22D C48D C45D 112.7(5) . . ?
F23D C48D F22D 106.2(5) . . ?
F23D C48D F24D 107.2(5) . . ?
F23D C48D C45D 112.4(5) . . ?
F24D C48D C45D 112.1(5) . . ?
F16D C2 C35D 108.0(5) . . ?
F17D C2 C35D 113.6(7) . . ?
F18D C2 F16D 98.9(6) . . ?
F18D C2 C35D 114.2(5) . . ?
F17E C2 F16D 99.7(6) . . ?
F17E C2 F18D 121.2(6) . . ?
F17E C2 C35D 111.8(6) . . ?
F18E C2 F17D 84.3(7) . . ?
F18E C2 C35D 113.3(7) . . ?
F16E C2 F17D 107.7(8) . . ?
F16E C2 C35D 121.9(7) . . ?
F16E C2 F18E 109.6(8) . . ?
C9 C5 C7 120.1(17) . . ?
C8 C7 C5 118.8(15) . . ?
C10 C8 C7 134.3(19) . . ?
C0AA C3 C0AA 180.0(17) . 2_656 ?
C0AA C3 C1AA 124.5(14) . 2_656 ?
C0AA C3 C1AA 55.5(14) 2_656 2_656 ?
C1AA C3 C1AA 180.0(7) . 2_656 ?
C3 C0AA C4 124.2(18) . . ?
C4 C1AA C3 125.5(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_macquarie_19nov18_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From Ir1A            6.68 eA-3  
RESPONSE: The absorption effects were not adequately covered by multi-scan
SADABS approach for two Ir ions in the asymmetric unit.
;
_vrf_PLAT910_macquarie_19nov18_0m_a 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Some of the reflections were lost in the beam stop and some
very low angle with high disagreement were omitted from the least-squares
refinement.
;
_vrf_PLAT972_macquarie_19nov18_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Ir1A           -3.44 eA-3  
RESPONSE: same as above
;
# end Validation Reply Form
