#------------------------------------------------------------------------------
#$Date: 2021-10-20 02:23:35 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708594
loop_
_publ_author_name
'Newman, Paul David'
'Kariuki, Benson'
'Lowy, Phoebe'
'Jerwood, Kimberley'
'Deeming, Laura'
_publ_section_title
;
 Remote Control: Stereoselective Coordination of Electron-Deficient
 2,2’-bipyridine Ligands to Re(I) and Ir(III) Cores
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02928B
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C46 H53 B2 F8 Ir N6 O3'
_chemical_formula_weight         1103.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-07-22 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.58820(10)
_cell_length_b                   13.3127(2)
_cell_length_c                   20.2920(3)
_cell_measurement_reflns_used    13701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.5510
_cell_measurement_theta_min      4.3610
_cell_volume                     2319.87(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23557
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.724
_diffrn_reflns_theta_min         3.971
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.258
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.139
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 4236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9669
_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0286
_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)+(0.0479P)²+0.8788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9349
_reflns_number_total             9669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02928b2.cif
_cod_data_source_block           pdn2008
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7708594
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.477
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C1 C 0.0971(10) 0.3309(7) 0.2351(4) 0.0366(17) Uani 1 1 d . . . . .
H1 H 0.027561 0.384235 0.237535 0.044 Uiso 1 1 calc R U . . .
C2 C 0.0535(9) 0.2392(6) 0.2598(3) 0.0448(16) Uani 1 1 d . . . . .
H2 H -0.044440 0.230604 0.278048 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1562(10) 0.1606(5) 0.2572(4) 0.0500(17) Uani 1 1 d . . . . .
H3 H 0.128038 0.097782 0.273134 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3007(9) 0.1752(5) 0.2310(3) 0.0438(14) Uani 1 1 d . . . . .
H4 H 0.371319 0.122292 0.229504 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3416(8) 0.2687(5) 0.2066(3) 0.0354(12) Uani 1 1 d . . . . .
C6 C 0.4903(7) 0.2951(5) 0.1764(3) 0.0345(12) Uani 1 1 d . . . . .
C7 C 0.6181(9) 0.2304(6) 0.1755(4) 0.0462(16) Uani 1 1 d . . . . .
H7 H 0.612531 0.167396 0.195118 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7533(8) 0.2614(6) 0.1451(4) 0.0500(18) Uani 1 1 d . . . . .
H8 H 0.839247 0.218978 0.144447 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7616(8) 0.3543(6) 0.1160(4) 0.0525(19) Uani 1 1 d . . . . .
H9 H 0.852259 0.373567 0.094768 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6355(7) 0.4199(5) 0.1179(3) 0.0407(14) Uani 1 1 d . . . . .
H10 H 0.642721 0.482838 0.098306 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4987(6) 0.3918(4) 0.1491(3) 0.0306(11) Uani 1 1 d . . . . .
C12 C 0.4411(8) 0.6801(5) 0.1341(4) 0.0401(14) Uani 1 1 d . . . . .
H12 H 0.452790 0.684245 0.179621 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4897(9) 0.7600(6) 0.0959(4) 0.0517(18) Uani 1 1 d . . . . .
H13 H 0.532186 0.817152 0.115337 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4737(10) 0.7530(6) 0.0288(5) 0.059(2) Uani 1 1 d . . . . .
H14 H 0.508789 0.804561 0.001840 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4054(10) 0.6691(7) 0.0018(4) 0.056(2) Uani 1 1 d . . . . .
H15 H 0.391932 0.665167 -0.043657 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3558(8) 0.5900(6) 0.0410(3) 0.0408(14) Uani 1 1 d . . . . .
C17 C 0.2766(8) 0.4952(8) 0.0197(3) 0.051(3) Uani 1 1 d . . . . .
C18 C 0.2417(8) 0.4744(12) -0.0461(3) 0.0543(16) Uani 1 1 d . . . . .
H18 H 0.271264 0.519049 -0.078860 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1643(10) 0.3886(8) -0.0622(4) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.137668 0.375311 -0.105866 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1254(8) 0.3208(7) -0.0130(4) 0.0529(19) Uani 1 1 d . . . . .
H20 H 0.074854 0.261219 -0.023972 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1617(7) 0.3418(6) 0.0528(3) 0.0428(15) Uani 1 1 d . . . . .
H21 H 0.135185 0.295939 0.085419 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2360(7) 0.4293(5) 0.0699(3) 0.0352(12) Uani 1 1 d . . . . .
C23 C -0.0175(7) 0.5819(5) 0.1463(3) 0.0368(12) Uani 1 1 d . . . . .
H23 H -0.018492 0.553388 0.104436 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1407(8) 0.6413(6) 0.1648(4) 0.0453(15) Uani 1 1 d . . . . .
H24 H -0.221560 0.654821 0.135210 0.054 Uiso 1 1 calc R U . . .
C25 C -0.1427(8) 0.6803(6) 0.2271(4) 0.0496(17) Uani 1 1 d . . . . .
H25 H -0.227377 0.718024 0.241008 0.060 Uiso 1 1 calc R U . . .
C26 C -0.0175(8) 0.6632(5) 0.2694(3) 0.0413(14) Uani 1 1 d . . . . .
H26 H -0.016468 0.689935 0.311739 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1062(9) 0.6057(5) 0.2475(4) 0.0299(15) Uani 1 1 d . . . . .
C28 C 0.2505(6) 0.5899(4) 0.2865(3) 0.0268(10) Uani 1 1 d . . . . .
C29 C 0.2737(7) 0.6308(4) 0.3485(3) 0.0319(11) Uani 1 1 d . . . . .
H29 H 0.195432 0.667708 0.368604 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4161(7) 0.6157(4) 0.3803(3) 0.0301(11) Uani 1 1 d . . . . .
C31 C 0.5339(7) 0.5641(4) 0.3489(3) 0.0326(11) Uani 1 1 d . . . . .
H31 H 0.631102 0.555699 0.368850 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5022(7) 0.5255(4) 0.2868(3) 0.0307(11) Uani 1 1 d . . . . .
H32 H 0.580087 0.490053 0.265466 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3203(7) 0.6587(5) 0.4863(3) 0.0362(13) Uani 1 1 d . . . . .
H33 H 0.226081 0.629828 0.473505 0.043 Uiso 1 1 calc R U . . .
C34 C 0.5880(8) 0.7045(5) 0.4645(3) 0.0371(13) Uani 1 1 d . . . . .
H34 H 0.675791 0.679585 0.438768 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5673(9) 0.8180(5) 0.4571(4) 0.0472(16) Uani 1 1 d . . . . .
H35A H 0.500806 0.833783 0.419585 0.057 Uiso 1 1 calc R U . . .
H35B H 0.666968 0.851040 0.451768 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4898(10) 0.8502(5) 0.5227(4) 0.0470(16) Uani 1 1 d . . . . .
H36A H 0.552286 0.900788 0.545014 0.056 Uiso 1 1 calc R U . . .
H36B H 0.386761 0.877574 0.514224 0.056 Uiso 1 1 calc R U . . .
C37 C 0.4797(9) 0.7552(5) 0.5643(3) 0.0355(13) Uani 1 1 d . . . . .
C38 C 0.6132(7) 0.6874(5) 0.5390(3) 0.0358(12) Uani 1 1 d . . . . .
C39 C 0.1951(9) 0.6960(6) 0.5870(4) 0.0503(17) Uani 1 1 d . . . . .
H39A H 0.111963 0.661145 0.564740 0.075 Uiso 1 1 calc R U . . .
H39B H 0.161618 0.762639 0.598050 0.075 Uiso 1 1 calc R U . . .
H39C H 0.223139 0.660448 0.626566 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4772(10) 0.7728(6) 0.6378(4) 0.0527(18) Uani 1 1 d . . . . .
H40A H 0.390555 0.815144 0.648412 0.079 Uiso 1 1 calc R U . . .
H40B H 0.572333 0.804839 0.651479 0.079 Uiso 1 1 calc R U . . .
H40C H 0.467089 0.709650 0.660163 0.079 Uiso 1 1 calc R U . . .
C41 C 0.6055(10) 0.5788(5) 0.5614(4) 0.0496(17) Uani 1 1 d . . . . .
H41A H 0.615821 0.575875 0.608502 0.074 Uiso 1 1 calc R U . . .
H41B H 0.688538 0.541458 0.541695 0.074 Uiso 1 1 calc R U . . .
H41C H 0.507334 0.550334 0.548132 0.074 Uiso 1 1 calc R U . . .
C42 C 0.7729(9) 0.7321(7) 0.5583(4) 0.0564(19) Uani 1 1 d . . . . .
H42A H 0.795327 0.717227 0.603750 0.085 Uiso 1 1 calc R U . . .
H42B H 0.770738 0.803536 0.552111 0.085 Uiso 1 1 calc R U . . .
H42C H 0.852038 0.703245 0.531173 0.085 Uiso 1 1 calc R U . . .
N1 N 0.2368(6) 0.3463(4) 0.2076(2) 0.0288(9) Uani 1 1 d . . . . .
N2 N 0.3773(6) 0.5962(4) 0.1078(2) 0.0312(10) Uani 1 1 d . . . . .
N3 N 0.1043(5) 0.5638(4) 0.1869(2) 0.0282(9) Uani 1 1 d . . . . .
N4 N 0.3646(5) 0.5370(4) 0.2563(2) 0.0270(9) Uani 1 1 d . . . . .
N5 N 0.4395(6) 0.6544(4) 0.4453(2) 0.0342(11) Uani 1 1 d . . . . .
N6 N 0.3306(7) 0.7017(4) 0.5437(3) 0.0374(11) Uani 1 1 d . . . . .
Ir1 Ir 0.30412(2) 0.47597(3) 0.16160(2) 0.02659(7) Uani 1 1 d . . . . .
B1 B 0.9687(14) 0.4807(12) 0.4265(6) 0.058(4) Uani 0.48(2) 1 d D U P A 1
F1 F 1.1075(16) 0.4851(14) 0.4572(10) 0.083(4) Uani 0.48(2) 1 d D U P A 1
F2 F 0.912(2) 0.5758(12) 0.4180(10) 0.087(5) Uani 0.48(2) 1 d D U P A 1
F3 F 0.982(3) 0.4363(11) 0.3669(6) 0.092(4) Uani 0.48(2) 1 d D U P A 1
F4 F 0.867(2) 0.4276(18) 0.4631(10) 0.099(6) Uani 0.48(2) 1 d D U P A 1
B1B B 0.9651(15) 0.4790(14) 0.4249(7) 0.057(3) Uani 0.52(2) 1 d D U P A 2
F1B F 1.1193(12) 0.4653(13) 0.4211(11) 0.083(4) Uani 0.52(2) 1 d D U P A 2
F2B F 0.945(3) 0.5798(12) 0.4387(11) 0.089(5) Uani 0.52(2) 1 d D U P A 2
F3B F 0.896(2) 0.4540(13) 0.3665(7) 0.095(5) Uani 0.52(2) 1 d D U P A 2
F4B F 0.910(2) 0.4193(17) 0.4737(8) 0.088(5) Uani 0.52(2) 1 d D U P A 2
B2 B 0.2256(16) 0.4829(11) 0.7290(7) 0.088(3) Uani 0.694(11) 1 d D U P B 1
F5 F 0.3431(16) 0.5378(11) 0.7062(9) 0.110(5) Uani 0.694(11) 1 d D U P B 1
F6 F 0.1120(17) 0.4626(14) 0.6823(7) 0.141(5) Uani 0.694(11) 1 d D U P B 1
F7 F 0.2729(15) 0.3995(7) 0.7619(7) 0.116(4) Uani 0.694(11) 1 d D U P B 1
F8 F 0.1571(13) 0.5408(9) 0.7767(7) 0.121(4) Uani 0.694(11) 1 d D U P B 1
B2B B 0.225(3) 0.4690(17) 0.7114(13) 0.102(5) Uani 0.306(11) 1 d D U P B 2
F5B F 0.356(3) 0.510(2) 0.6899(18) 0.103(7) Uani 0.306(11) 1 d D U P B 2
F6B F 0.208(3) 0.3780(15) 0.6801(13) 0.115(6) Uani 0.306(11) 1 d D U P B 2
F7B F 0.213(4) 0.453(2) 0.7769(11) 0.134(7) Uani 0.306(11) 1 d D U P B 2
F8B F 0.103(3) 0.528(2) 0.6926(17) 0.121(7) Uani 0.306(11) 1 d D U P B 2
C43 C 0.3262(17) -0.1287(8) 0.2804(6) 0.085(3) Uani 1 1 d . . . C 2
H43A H 0.361658 -0.063099 0.295032 0.102 Uiso 1 1 calc R U . C 2
H43B H 0.264107 -0.157480 0.315256 0.102 Uiso 1 1 calc R U . C 2
C44 C 0.2272(13) -0.1164(7) 0.2205(6) 0.077(3) Uani 1 1 d . . . C 2
H44A H 0.204917 -0.181817 0.201583 0.093 Uiso 1 1 calc R U . C 2
H44B H 0.129150 -0.085578 0.232392 0.093 Uiso 1 1 calc R U . C 2
C45 C 0.2077(12) -0.0360(15) 0.1182(6) 0.088(4) Uani 1 1 d . . . C 2
H45A H 0.114465 -0.000856 0.131740 0.106 Uiso 1 1 calc R U . C 2
H45B H 0.176487 -0.098568 0.097434 0.106 Uiso 1 1 calc R U . C 2
C46 C 0.2921(18) 0.0250(12) 0.0716(6) 0.102(4) Uani 1 1 d . . . C 2
H46A H 0.328050 0.085100 0.093028 0.153 Uiso 1 1 calc R U . C 2
H46B H 0.224566 0.042409 0.035365 0.153 Uiso 1 1 calc R U . C 2
H46C H 0.379679 -0.012143 0.055588 0.153 Uiso 1 1 calc R U . C 2
O1 O 0.4559(11) -0.1901(5) 0.2698(4) 0.085(2) Uani 1 1 d . . . C 2
H1A H 0.529365 -0.155575 0.257907 0.128 Uiso 1 1 calc R U . C 2
O2 O 0.3023(7) -0.0561(5) 0.1735(4) 0.0638(16) Uani 1 1 d . . . C 2
O3 O 0.9580(13) 0.3229(8) 0.5925(6) 0.109(3) Uiso 1 1 d D . . D 2
H1W H 0.857(10) 0.327(12) 0.568(7) 0.163 Uiso 1 1 d D U . E 2
H2W H 0.955(18) 0.389(6) 0.616(7) 0.163 Uiso 1 1 d D U . F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.4(8) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 C6 113.6(5) . . ?
C4 C5 C6 126.2(6) . . ?
C7 C6 C11 121.1(6) . . ?
C7 C6 C5 123.1(6) . . ?
C11 C6 C5 115.7(5) . . ?
C8 C7 C6 119.1(7) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.5(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 118.3(5) . . ?
C10 C11 Ir1 127.5(5) . . ?
C6 C11 Ir1 114.2(4) . . ?
N2 C12 C13 122.5(7) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 118.5(8) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.3(7) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
N2 C16 C15 118.9(7) . . ?
N2 C16 C17 113.2(6) . . ?
C15 C16 C17 127.9(7) . . ?
C18 C17 C22 121.6(10) . . ?
C18 C17 C16 122.5(9) . . ?
C22 C17 C16 115.8(6) . . ?
C19 C18 C17 119.8(10) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.3(8) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 118.0(6) . . ?
C21 C22 Ir1 128.1(5) . . ?
C17 C22 Ir1 113.9(5) . . ?
N3 C23 C24 122.0(6) . . ?
N3 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 118.9(7) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N3 C27 C26 121.2(7) . . ?
N3 C27 C28 115.5(6) . . ?
C26 C27 C28 123.2(7) . . ?
N4 C28 C29 121.2(5) . . ?
N4 C28 C27 115.8(5) . . ?
C29 C28 C27 122.9(5) . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 N5 120.6(5) . . ?
C29 C30 N5 119.3(5) . . ?
C32 C31 C30 117.8(5) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
N4 C32 C31 122.9(5) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N6 C33 N5 122.4(6) . . ?
N6 C33 H33 118.8 . . ?
N5 C33 H33 118.8 . . ?
N5 C34 C35 108.6(6) . . ?
N5 C34 C38 107.5(5) . . ?
C35 C34 C38 104.9(5) . . ?
N5 C34 H34 111.8 . . ?
C35 C34 H34 111.8 . . ?
C38 C34 H34 111.8 . . ?
C34 C35 C36 103.9(6) . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C37 C36 C35 105.8(5) . . ?
C37 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C40 C37 N6 108.9(6) . . ?
C40 C37 C36 114.8(6) . . ?
N6 C37 C36 106.8(6) . . ?
C40 C37 C38 115.9(6) . . ?
N6 C37 C38 105.1(5) . . ?
C36 C37 C38 104.6(5) . . ?
C41 C38 C34 115.4(5) . . ?
C41 C38 C42 109.5(6) . . ?
C34 C38 C42 107.9(6) . . ?
C41 C38 C37 114.8(6) . . ?
C34 C38 C37 98.2(5) . . ?
C42 C38 C37 110.5(6) . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 C5 118.7(6) . . ?
C1 N1 Ir1 125.2(5) . . ?
C5 N1 Ir1 116.1(4) . . ?
C12 N2 C16 119.4(6) . . ?
C12 N2 Ir1 124.2(4) . . ?
C16 N2 Ir1 116.4(4) . . ?
C23 N3 C27 119.0(5) . . ?
C23 N3 Ir1 124.7(4) . . ?
C27 N3 Ir1 116.2(4) . . ?
C32 N4 C28 119.2(5) . . ?
C32 N4 Ir1 125.1(4) . . ?
C28 N4 Ir1 115.7(4) . . ?
C33 N5 C30 119.6(5) . . ?
C33 N5 C34 118.8(5) . . ?
C30 N5 C34 121.0(5) . . ?
C33 N6 C39 117.9(6) . . ?
C33 N6 C37 120.1(5) . . ?
C39 N6 C37 122.0(5) . . ?
C11 Ir1 C22 86.9(2) . . ?
C11 Ir1 N2 96.1(2) . . ?
C22 Ir1 N2 80.7(2) . . ?
C11 Ir1 N1 80.2(2) . . ?
C22 Ir1 N1 94.5(2) . . ?
N2 Ir1 N1 174.13(19) . . ?
C11 Ir1 N3 173.3(2) . . ?
C22 Ir1 N3 99.3(2) . . ?
N2 Ir1 N3 87.30(18) . . ?
N1 Ir1 N3 96.86(19) . . ?
C11 Ir1 N4 97.5(2) . . ?
C22 Ir1 N4 174.9(2) . . ?
N2 Ir1 N4 96.30(19) . . ?
N1 Ir1 N4 88.73(18) . . ?
N3 Ir1 N4 76.41(18) . . ?
F1 B1 F4 110.2(10) . . ?
F1 B1 F3 110.4(10) . . ?
F4 B1 F3 109.1(10) . . ?
F1 B1 F2 109.4(10) . . ?
F4 B1 F2 108.7(9) . . ?
F3 B1 F2 109.0(10) . . ?
F1B B1B F4B 108.3(13) . . ?
F1B B1B F3B 109.7(13) . . ?
F4B B1B F3B 109.9(13) . . ?
F1B B1B F2B 105.6(13) . . ?
F4B B1B F2B 112.1(13) . . ?
F3B B1B F2B 111.2(13) . . ?
F5 B2 F7 113.3(12) . . ?
F5 B2 F8 105.6(13) . . ?
F7 B2 F8 104.0(11) . . ?
F5 B2 F6 113.7(13) . . ?
F7 B2 F6 112.5(14) . . ?
F8 B2 F6 106.8(12) . . ?
F5B B2B F7B 117.3(18) . . ?
F5B B2B F8B 108.9(17) . . ?
F7B B2B F8B 107.4(17) . . ?
F5B B2B F6B 107.5(17) . . ?
F7B B2B F6B 108.0(17) . . ?
F8B B2B F6B 107.4(17) . . ?
O1 C43 C44 112.8(10) . . ?
O1 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
O1 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
O2 C44 C43 110.8(9) . . ?
O2 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O2 C45 C46 109.8(10) . . ?
O2 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O2 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 O1 H1A 109.5 . . ?
C45 O2 C44 112.6(9) . . ?
H1W O3 H2W 99.5(19) . . ?
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
C1 N1 1.345(10) . ?
C1 C2 1.373(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.371(8) . ?
C5 C6 1.465(9) . ?
C6 C7 1.395(9) . ?
C6 C11 1.404(9) . ?
C7 C8 1.384(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(9) . ?
C10 H10 0.9300 . ?
C11 Ir1 2.030(5) . ?
C12 N2 1.351(9) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(10) . ?
C15 H15 0.9300 . ?
C16 N2 1.367(8) . ?
C16 C17 1.496(13) . ?
C17 C18 1.391(9) . ?
C17 C22 1.393(11) . ?
C18 C19 1.360(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(10) . ?
C21 H21 0.9300 . ?
C22 Ir1 2.040(6) . ?
C23 N3 1.346(7) . ?
C23 C24 1.377(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(10) . ?
C26 H26 0.9300 . ?
C27 N3 1.350(9) . ?
C27 C28 1.478(10) . ?
C28 N4 1.359(7) . ?
C28 C29 1.383(8) . ?
C29 C30 1.391(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(8) . ?
C30 N5 1.428(7) . ?
C31 C32 1.384(8) . ?
C31 H31 0.9300 . ?
C32 N4 1.337(7) . ?
C32 H32 0.9300 . ?
C33 N6 1.300(8) . ?
C33 N5 1.328(8) . ?
C33 H33 0.9300 . ?
C34 N5 1.487(8) . ?
C34 C35 1.528(10) . ?
C34 C38 1.541(9) . ?
C34 H34 0.9800 . ?
C35 C36 1.555(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.525(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C40 1.509(9) . ?
C37 N6 1.519(9) . ?
C37 C38 1.552(9) . ?
C38 C41 1.517(9) . ?
C38 C42 1.541(10) . ?
C39 N6 1.469(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 Ir1 2.049(5) . ?
N2 Ir1 2.041(5) . ?
N3 Ir1 2.144(4) . ?
N4 Ir1 2.144(4) . ?
B1 F1 1.340(9) . ?
B1 F4 1.352(9) . ?
B1 F3 1.353(10) . ?
B1 F2 1.368(10) . ?
B1B F1B 1.340(11) . ?
B1B F4B 1.358(12) . ?
B1B F3B 1.362(12) . ?
B1B F2B 1.381(14) . ?
B2 F5 1.333(12) . ?
B2 F7 1.355(13) . ?
B2 F8 1.375(13) . ?
B2 F6 1.379(14) . ?
B2B F5B 1.330(13) . ?
B2B F7B 1.352(14) . ?
B2B F8B 1.361(14) . ?
B2B F6B 1.375(15) . ?
C43 O1 1.400(15) . ?
C43 C44 1.484(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O2 1.409(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O2 1.404(12) . ?
C45 C46 1.446(19) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O1 H1A 0.8200 . ?
O3 H1W 1.000(15) . ?
O3 H2W 1.003(15) . ?
