#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:47:13 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703535.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_7703535
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
_publ_section_title
;
 Metal coordination to bipyridyl carbynes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3272
_journal_page_last               3283
_journal_paper_doi               10.1039/c9dt04744a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H41 B Ir N8 O2 W, F6 P'
_chemical_formula_sum            'C36 H41 B F6 Ir N8 O2 P W'
_chemical_formula_weight         1149.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                114.140(4)
_cell_angle_beta                 106.442(3)
_cell_angle_gamma                103.774(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8493(4)
_cell_length_b                   13.8233(5)
_cell_length_c                   14.5185(5)
_cell_measurement_reflns_used    5690
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      69.6820
_cell_measurement_theta_min      4.2320
_cell_volume                     2064.34(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12056
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.763
_diffrn_reflns_theta_min         3.694
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.938
_refine_diff_density_min         -2.808
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0354
_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)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6712
_reflns_number_total             7682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04744a2.cif
_cod_data_source_block           compound_12
_cod_depositor_comments
'Adding full bibliography for 7703525--7703535.cif.'
_cod_original_cell_volume        2064.34(14)
_cod_database_code               7703535
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ir1 Ir 0.73344(2) 0.34699(2) 0.54781(2) 0.02426(8) Uani 1 1 d . . . . .
W1 W 0.69558(2) 0.48097(2) 0.26921(2) 0.02470(8) Uani 1 1 d . . . . .
P1 P 1.07754(14) 0.88108(13) 1.14716(14) 0.0387(3) Uani 1 1 d . . . . .
F4 F 1.1940(4) 0.9967(3) 1.2308(4) 0.0600(11) Uani 1 1 d . . . . .
F1 F 0.9597(3) 0.7639(3) 1.0601(3) 0.0496(9) Uani 1 1 d . . . . .
F5 F 0.9984(4) 0.9533(3) 1.1675(4) 0.0587(11) Uani 1 1 d . . . . .
F2 F 1.1574(3) 0.8073(3) 1.1272(4) 0.0541(10) Uani 1 1 d . . . . .
F6 F 1.0799(4) 0.8988(4) 1.0454(4) 0.0582(10) Uani 1 1 d . . . . .
N1 N 0.6793(4) 0.4700(4) 0.1051(4) 0.0312(9) Uani 1 1 d . . . . .
O1 O 0.6227(5) 0.6925(4) 0.3331(4) 0.0484(11) Uani 1 1 d . . . . .
N3 N 0.7387(4) 0.3295(4) 0.2042(3) 0.0276(9) Uani 1 1 d . . . . .
N8 N 0.8695(4) 0.4224(4) 0.7061(3) 0.0265(9) Uani 1 1 d . . . . .
F3 F 1.0726(5) 0.8599(4) 1.2459(4) 0.0651(12) Uani 1 1 d . . . . .
N2 N 0.6329(4) 0.3620(4) 0.0110(4) 0.0306(9) Uani 1 1 d . . . . .
N7 N 0.7999(4) 0.5251(3) 0.5933(3) 0.0245(8) Uani 1 1 d . . . . .
N4 N 0.6753(4) 0.2413(4) 0.0944(3) 0.0283(9) Uani 1 1 d . . . . .
O2 O 0.9571(4) 0.6714(4) 0.3998(4) 0.0464(10) Uani 1 1 d . . . . .
N6 N 0.4830(4) 0.2644(4) 0.0571(4) 0.0290(9) Uani 1 1 d . . . . .
N5 N 0.5121(4) 0.3498(4) 0.1632(4) 0.0312(9) Uani 1 1 d . . . . .
C4 C 0.7717(4) 0.5763(4) 0.5326(4) 0.0254(10) Uani 1 1 d . . . . .
C30 C 0.7171(4) 0.1561(5) 0.0746(4) 0.0275(10) Uani 1 1 d . . . . .
C29 C 0.8086(5) 0.1911(5) 0.1750(4) 0.0295(10) Uani 1 1 d . . . . .
H29 H 0.853508 0.150297 0.187803 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8683(4) 0.5944(4) 0.7049(4) 0.0239(9) Uani 1 1 d . . . . .
C17 C 0.6461(5) 0.1936(4) 0.5472(5) 0.0329(11) Uani 1 1 d . . . . .
H17 H 0.674553 0.200541 0.620658 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6349(5) 0.3754(6) -0.0763(5) 0.0373(13) Uani 1 1 d . . . . .
C9 C 0.9166(5) 0.5385(5) 0.7629(4) 0.0262(10) Uani 1 1 d . . . . .
C7 C 0.8964(4) 0.7131(4) 0.7612(4) 0.0278(10) Uani 1 1 d . . . . .
H7 H 0.940582 0.757755 0.838368 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7234(5) 0.1765(5) 0.4945(5) 0.0358(12) Uani 1 1 d . . . . .
H18 H 0.794619 0.173492 0.538844 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0115(5) 0.6017(5) 0.8692(4) 0.0282(10) Uani 1 1 d . . . . .
H10 H 1.043604 0.682314 0.907746 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8204(4) 0.2985(4) 0.2528(4) 0.0253(10) Uani 1 1 d . . . . .
C33 C 0.4109(5) 0.3394(5) 0.1744(5) 0.0314(11) Uani 1 1 d . . . . .
C21 C 0.6153(5) 0.2617(5) 0.3713(4) 0.0364(12) Uani 1 1 d . . . . .
H21 H 0.633634 0.305829 0.335440 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6480(5) 0.6126(5) 0.3065(4) 0.0352(12) Uani 1 1 d . . . . .
C34 C 0.3167(5) 0.2483(5) 0.0774(5) 0.0345(12) Uani 1 1 d . . . . .
H34 H 0.237249 0.223438 0.063955 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0569(5) 0.5441(5) 0.9164(4) 0.0362(12) Uani 1 1 d . . . . .
H11 H 1.122402 0.584932 0.985410 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8579(5) 0.7639(5) 0.7012(4) 0.0327(11) Uani 1 1 d . . . . .
H6 H 0.871299 0.841868 0.737100 0.039 Uiso 1 1 calc R U . . .
C27 C 0.9055(5) 0.3705(5) 0.3733(4) 0.0324(11) Uani 1 1 d . . . . .
H27A H 0.946487 0.448052 0.391023 0.049 Uiso 1 1 calc R U . . .
H27B H 0.961906 0.337906 0.388282 0.049 Uiso 1 1 calc R U . . .
H27C H 0.863022 0.371995 0.418336 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9110(5) 0.3662(5) 0.7544(4) 0.0336(12) Uani 1 1 d . . . . .
H13 H 0.876294 0.285650 0.715825 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7985(5) 0.6944(5) 0.5855(4) 0.0312(11) Uani 1 1 d . . . . .
H5 H 0.776320 0.727457 0.542865 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3636(5) 0.2011(4) 0.0036(4) 0.0289(10) Uani 1 1 d . . . . .
C14 C 0.5578(5) 0.3024(5) 0.4393(4) 0.0328(11) Uani 1 1 d . . . . .
H14 H 0.542542 0.369049 0.440762 0.039 Uiso 1 1 calc R U . . .
C1 C 0.7228(4) 0.5131(4) 0.4116(4) 0.0279(10) Uani 1 1 d . . . . .
C24 C 0.6842(6) 0.4917(6) -0.0373(5) 0.0449(15) Uani 1 1 d . . . . .
H24 H 0.697957 0.525752 -0.078676 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6836(6) 0.1050(5) 0.3696(5) 0.0419(14) Uani 1 1 d . . . . .
H19A H 0.648525 0.023385 0.344913 0.050 Uiso 1 1 calc R U . . .
H19B H 0.751998 0.118639 0.353171 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4085(5) 0.4221(5) 0.2793(5) 0.0365(12) Uani 1 1 d . . . . .
H32A H 0.486924 0.462393 0.339217 0.055 Uiso 1 1 calc R U . . .
H32B H 0.355693 0.379905 0.298088 0.055 Uiso 1 1 calc R U . . .
H32C H 0.381475 0.477069 0.267901 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5938(5) 0.1355(5) 0.3061(5) 0.0385(13) Uani 1 1 d . . . . .
H20A H 0.597696 0.118617 0.235697 0.046 Uiso 1 1 calc R U . . .
H20B H 0.514639 0.087487 0.289413 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7097(5) 0.5492(6) 0.0753(5) 0.0370(13) Uani 1 1 d . . . . .
C31 C 0.6658(5) 0.0493(5) -0.0364(4) 0.0351(12) Uani 1 1 d . . . . .
H31A H 0.589002 0.000390 -0.051049 0.053 Uiso 1 1 calc R U . . .
H31B H 0.716949 0.008742 -0.036924 0.053 Uiso 1 1 calc R U . . .
H31C H 0.658204 0.069641 -0.093040 0.053 Uiso 1 1 calc R U . . .
C12 C 1.0041(5) 0.4251(5) 0.8600(5) 0.0351(12) Uani 1 1 d . . . . .
H12 H 1.030501 0.384541 0.892293 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5942(6) 0.2733(6) -0.1907(5) 0.0484(16) Uani 1 1 d . . . . .
H26A H 0.638595 0.227292 -0.185732 0.073 Uiso 1 1 calc R U . . .
H26B H 0.606771 0.300336 -0.239528 0.073 Uiso 1 1 calc R U . . .
H26C H 0.511338 0.227116 -0.219717 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8631(5) 0.6003(5) 0.3482(5) 0.0340(12) Uani 1 1 d . . . . .
C22 C 0.7624(7) 0.6757(6) 0.1548(6) 0.0490(16) Uani 1 1 d . . . . .
H22A H 0.701404 0.700044 0.167940 0.074 Uiso 1 1 calc R U . . .
H22B H 0.798806 0.715645 0.123944 0.074 Uiso 1 1 calc R U . . .
H22C H 0.821228 0.693585 0.224095 0.074 Uiso 1 1 calc R U . . .
C36 C 0.3026(5) 0.1029(5) -0.1143(5) 0.0402(13) Uani 1 1 d . . . . .
H36A H 0.316793 0.130552 -0.162346 0.060 Uiso 1 1 calc R U . . .
H36B H 0.218866 0.070561 -0.135832 0.060 Uiso 1 1 calc R U . . .
H36C H 0.332829 0.044440 -0.120779 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5118(6) 0.1427(6) 0.4849(5) 0.0447(15) Uani 1 1 d . . . . .
H16A H 0.476620 0.125846 0.530478 0.054 Uiso 1 1 calc R U . . .
H16B H 0.485696 0.070414 0.416313 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4680(6) 0.2266(6) 0.4566(6) 0.0453(15) Uani 1 1 d . . . . .
H15A H 0.394043 0.181985 0.389215 0.054 Uiso 1 1 calc R U . . .
H15B H 0.452519 0.275483 0.516881 0.054 Uiso 1 1 calc R U . . .
B1 B 0.5775(5) 0.2515(6) 0.0132(5) 0.0312(12) Uani 1 1 d D . . . .
H1 H 0.530(6) 0.171(4) -0.074(3) 0.05(2) Uiso 1 1 d D . . . .
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'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
N8 Ir1 C18 95.7(2) . . ?
N8 Ir1 C14 152.14(19) . . ?
C18 Ir1 C14 97.5(2) . . ?
N8 Ir1 N7 78.82(16) . . ?
C18 Ir1 N7 159.6(2) . . ?
C14 Ir1 N7 96.12(19) . . ?
N8 Ir1 C17 93.87(19) . . ?
C18 Ir1 C17 39.0(2) . . ?
C14 Ir1 C17 81.4(2) . . ?
N7 Ir1 C17 159.66(19) . . ?
N8 Ir1 C21 169.5(2) . . ?
C18 Ir1 C21 80.0(2) . . ?
C14 Ir1 C21 38.4(2) . . ?
N7 Ir1 C21 101.91(19) . . ?
C17 Ir1 C21 88.7(2) . . ?
C1 W1 C2 85.3(2) . . ?
C1 W1 C3 82.0(2) . . ?
C2 W1 C3 86.2(2) . . ?
C1 W1 N3 102.33(18) . . ?
C2 W1 N3 172.20(19) . . ?
C3 W1 N3 96.2(2) . . ?
C1 W1 N5 105.3(2) . . ?
C2 W1 N5 93.9(2) . . ?
C3 W1 N5 172.68(19) . . ?
N3 W1 N5 82.85(17) . . ?
C1 W1 N1 171.3(2) . . ?
C2 W1 N1 89.26(19) . . ?
C3 W1 N1 90.92(19) . . ?
N3 W1 N1 83.27(16) . . ?
N5 W1 N1 81.76(17) . . ?
F4 P1 F3 91.6(3) . . ?
F4 P1 F5 90.0(2) . . ?
F3 P1 F5 89.8(3) . . ?
F4 P1 F6 89.9(3) . . ?
F3 P1 F6 178.4(3) . . ?
F5 P1 F6 90.6(3) . . ?
F4 P1 F1 178.8(3) . . ?
F3 P1 F1 89.6(2) . . ?
F5 P1 F1 90.2(2) . . ?
F6 P1 F1 88.9(2) . . ?
F4 P1 F2 90.2(2) . . ?
F3 P1 F2 89.7(3) . . ?
F5 P1 F2 179.5(3) . . ?
F6 P1 F2 89.9(2) . . ?
F1 P1 F2 89.6(2) . . ?
C23 N1 N2 107.5(4) . . ?
C23 N1 W1 134.1(4) . . ?
N2 N1 W1 118.4(3) . . ?
C28 N3 N4 106.5(4) . . ?
C28 N3 W1 132.5(3) . . ?
N4 N3 W1 121.0(3) . . ?
C9 N8 C13 119.3(5) . . ?
C9 N8 Ir1 114.3(3) . . ?
C13 N8 Ir1 126.4(4) . . ?
C25 N2 N1 108.6(5) . . ?
C25 N2 B1 130.2(5) . . ?
N1 N2 B1 120.8(4) . . ?
C8 N7 C4 118.1(4) . . ?
C8 N7 Ir1 110.7(3) . . ?
C4 N7 Ir1 130.5(3) . . ?
C30 N4 N3 110.2(4) . . ?
C30 N4 B1 129.8(4) . . ?
N3 N4 B1 120.0(4) . . ?
C35 N6 N5 109.3(4) . . ?
C35 N6 B1 129.1(5) . . ?
N5 N6 B1 121.6(4) . . ?
C33 N5 N6 107.0(4) . . ?
C33 N5 W1 133.0(4) . . ?
N6 N5 W1 119.6(3) . . ?
N7 C4 C5 120.7(5) . . ?
N7 C4 C1 121.9(4) . . ?
C5 C4 C1 117.1(4) . . ?
N4 C30 C29 106.7(5) . . ?
N4 C30 C31 122.7(5) . . ?
C29 C30 C31 130.7(5) . . ?
C30 C29 C28 107.0(5) . . ?
C30 C29 H29 126.5 . . ?
C28 C29 H29 126.5 . . ?
N7 C8 C7 122.4(4) . . ?
N7 C8 C9 116.1(4) . . ?
C7 C8 C9 121.4(5) . . ?
C18 C17 C16 124.2(5) . . ?
C18 C17 Ir1 69.4(3) . . ?
C16 C17 Ir1 113.5(4) . . ?
C18 C17 H17 113.9 . . ?
C16 C17 H17 113.9 . . ?
Ir1 C17 H17 113.9 . . ?
N2 C25 C24 107.9(5) . . ?
N2 C25 C26 121.8(6) . . ?
C24 C25 C26 130.2(5) . . ?
N8 C9 C10 121.0(5) . . ?
N8 C9 C8 116.5(4) . . ?
C10 C9 C8 122.4(5) . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C17 C18 C19 124.9(6) . . ?
C17 C18 Ir1 71.6(3) . . ?
C19 C18 Ir1 112.8(4) . . ?
C17 C18 H18 113.5 . . ?
C19 C18 H18 113.5 . . ?
Ir1 C18 H18 113.5 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N3 C28 C29 109.7(4) . . ?
N3 C28 C27 123.1(5) . . ?
C29 C28 C27 127.2(5) . . ?
N5 C33 C34 110.1(5) . . ?
N5 C33 C32 121.7(5) . . ?
C34 C33 C32 128.2(5) . . ?
C14 C21 C20 123.6(5) . . ?
C14 C21 Ir1 68.6(3) . . ?
C20 C21 Ir1 113.3(4) . . ?
C14 C21 H21 114.4 . . ?
C20 C21 H21 114.4 . . ?
Ir1 C21 H21 114.3 . . ?
O1 C2 W1 177.2(5) . . ?
C33 C34 C35 106.5(5) . . ?
C33 C34 H34 126.8 . . ?
C35 C34 H34 126.8 . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C7 C6 C5 117.9(5) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C13 C12 121.8(5) . . ?
N8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N6 C35 C34 107.2(5) . . ?
N6 C35 C36 122.9(5) . . ?
C34 C35 C36 129.9(5) . . ?
C21 C14 C15 124.8(5) . . ?
C21 C14 Ir1 73.0(3) . . ?
C15 C14 Ir1 111.1(4) . . ?
C21 C14 H14 113.6 . . ?
C15 C14 H14 113.6 . . ?
Ir1 C14 H14 113.6 . . ?
C4 C1 W1 160.2(4) . . ?
C25 C24 C23 107.2(5) . . ?
C25 C24 H24 126.4 . . ?
C23 C24 H24 126.4 . . ?
C18 C19 C20 111.4(5) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C20 C19 112.3(5) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N1 C23 C24 108.7(6) . . ?
N1 C23 C22 123.1(5) . . ?
C24 C23 C22 128.2(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C3 W1 175.1(5) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C16 C15 111.8(5) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C14 C15 C16 112.0(5) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N6 B1 N4 108.9(4) . . ?
N6 B1 N2 108.1(5) . . ?
N4 B1 N2 108.6(4) . . ?
N6 B1 H1 107(4) . . ?
N4 B1 H1 113(4) . . ?
N2 B1 H1 112(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N8 2.080(4) . ?
Ir1 C18 2.116(5) . ?
Ir1 C14 2.118(5) . ?
Ir1 N7 2.139(4) . ?
Ir1 C17 2.144(5) . ?
Ir1 C21 2.176(5) . ?
W1 C1 1.833(5) . ?
W1 C2 1.973(6) . ?
W1 C3 2.009(6) . ?
W1 N3 2.195(4) . ?
W1 N5 2.201(4) . ?
W1 N1 2.270(4) . ?
P1 F4 1.585(4) . ?
P1 F3 1.591(5) . ?
P1 F5 1.591(4) . ?
P1 F6 1.600(4) . ?
P1 F1 1.609(4) . ?
P1 F2 1.613(4) . ?
N1 C23 1.348(7) . ?
N1 N2 1.378(7) . ?
O1 C2 1.169(7) . ?
N3 C28 1.351(6) . ?
N3 N4 1.376(6) . ?
N8 C9 1.339(7) . ?
N8 C13 1.345(7) . ?
N2 C25 1.361(7) . ?
N2 B1 1.542(8) . ?
N7 C8 1.356(6) . ?
N7 C4 1.364(6) . ?
N4 C30 1.366(7) . ?
N4 B1 1.539(7) . ?
O2 C3 1.143(7) . ?
N6 C35 1.361(7) . ?
N6 N5 1.372(6) . ?
N6 B1 1.536(7) . ?
N5 C33 1.337(7) . ?
C4 C5 1.391(7) . ?
C4 C1 1.450(7) . ?
C30 C29 1.388(7) . ?
C30 C31 1.483(7) . ?
C29 C28 1.388(7) . ?
C29 H29 0.9300 . ?
C8 C7 1.394(7) . ?
C8 C9 1.469(7) . ?
C17 C18 1.421(8) . ?
C17 C16 1.520(8) . ?
C17 H17 0.9800 . ?
C25 C24 1.368(10) . ?
C25 C26 1.504(9) . ?
C9 C10 1.399(7) . ?
C7 C6 1.385(7) . ?
C7 H7 0.9300 . ?
C18 C19 1.515(8) . ?
C18 H18 0.9800 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9300 . ?
C28 C27 1.491(7) . ?
C33 C34 1.376(8) . ?
C33 C32 1.499(8) . ?
C21 C14 1.412(8) . ?
C21 C20 1.512(8) . ?
C21 H21 0.9800 . ?
C34 C35 1.385(8) . ?
C34 H34 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C6 C5 1.390(7) . ?
C6 H6 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C13 C12 1.386(8) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C35 C36 1.490(7) . ?
C14 C15 1.514(8) . ?
C14 H14 0.9800 . ?
C24 C23 1.387(9) . ?
C24 H24 0.9300 . ?
C19 C20 1.519(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C23 C22 1.480(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 C15 1.550(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
B1 H1 1.14(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 189.4 52.3 ?
