#------------------------------------------------------------------------------
#$Date: 2023-07-13 02:08:08 +0300 (Thu, 13 Jul 2023) $
#$Revision: 285190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713456.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_7713456
loop_
_publ_author_name
'Liu, Sen'
'Wang, Mengyun'
'Hou, Tianjiao'
'Shen, Xuan'
_publ_section_title
;
 Unprecedented hetero-coordinated Ir(C^N)2tmd complexes containing both
 five- and six-membered Ir-(C^N) rings based on phenanthrylpyridine
 ligands: Syntheses, crystal structures and photophysical properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01809A
_journal_year                    2023
_chemical_formula_moiety         'C51 H47 Ir N2 O2, 0.5[CH3OH]'
_chemical_formula_sum            'C51.5 H49 Ir N2 O2.5'
_chemical_formula_weight         928.12
_chemical_name_systematic        Ir(phpyr-CH3)2tmd
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.4490(10)
_cell_angle_beta                 106.0490(10)
_cell_angle_gamma                102.6860(10)
_cell_formula_units_Z            4
_cell_length_a                   13.0713(6)
_cell_length_b                   17.6161(7)
_cell_length_c                   21.1346(9)
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.584
_cell_measurement_theta_min      2.208
_cell_volume                     4333.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33515
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.359
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         16513
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0353
_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)+(0.0283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11874
_reflns_number_total             16513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01809a2.cif
_cod_data_source_block           2_CCDC1
_cod_original_formula_sum        'C51.50 H49 Ir N2 O2.50'
_cod_database_code               7713456
_shelx_shelxl_version_number     2018/3
_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_max   0.706
_shelx_estimated_absorpt_t_min   0.652
_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. Restrained distances
 C50A-C48 = C50-C48 = C51A-C48 = C51-C48 = C49A-C48 = C49-C48
 1.53 with sigma of 0.01
 C49-C50
 2.515 with sigma of 0.01
 C50-C51
 2.515 with sigma of 0.01
 C51-C49
 2.515 with sigma of 0.01
 C50A-C49A
 2.515 with sigma of 0.01
 C51A-C50A
 2.515 with sigma of 0.01
 C49A-C51A
 2.515 with sigma of 0.01
3. Rigid bond restraints
 C61, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C48 \\sim C50 \\sim C49 \\sim C51 \\sim C51A \\sim C49A \\sim C50A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C99 \\sim C102 \\sim C100 \\sim C101: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C50A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C44) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C51A, C50A, C49A, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C51, C49, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C74(H74), C19(H19), C90(H90), C80(H80), C3(H3), C70(H70), C46(H46),
 C17(H17), C81(H81), C24(H24), C25(H25), C39(H39), C68(H68), C77(H77), C16(H16),
  C97(H97), C54(H54), C87(H87), C32(H32), C75(H75), C36(H36), C12(H12),
 C88(H88), C83(H83), C60(H60), C76(H76), C57(H57), C31(H31), C55(H55), C67(H67),
  C26(H26), C63(H63), C30(H30), C4(H4), C82(H82), C62(H62), C10(H10), C29(H29),
 C11(H11), C61(H61), C5(H5), C37(H37), C9(H9), C56(H56), C6(H6)
7.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C93(H93A,H93B,H93C), C92(H92A,H92B,H92C), C91(H91A,H91B,
 H91C), C41(H41A,H41B,H41C), C100(H10A,H10B,H10C), C94(H94A,H94B,H94C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C71(H71A,H71B,H71C), C40(H40A,H40B,
 H40C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C50(H50A,H50B,H50C),
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F), C49A(H49D,H49E,
 H49F), C50A(H50D,H50E,H50F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 36 electrons were 
found in a volume of 548Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.24060(2) 0.06158(2) 0.76583(2) 0.03266(5) Uani 1 1 d . . . . .
Ir2 Ir 0.75572(2) 0.50181(2) 0.71459(2) 0.03629(6) Uani 1 1 d . . . . .
O1 O 0.1738(2) 0.14488(18) 0.72150(14) 0.0440(8) Uani 1 1 d . . . . .
O3 O 0.6433(2) 0.54951(17) 0.65297(14) 0.0402(7) Uani 1 1 d . . . . .
O4 O 0.7047(2) 0.55069(18) 0.79840(15) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.1357(2) 0.06928(18) 0.82630(14) 0.0418(8) Uani 1 1 d . . . . .
N4 N 0.8706(3) 0.6093(2) 0.7324(2) 0.0396(9) Uani 1 1 d . . . . .
N1 N 0.1197(3) -0.0268(2) 0.68415(17) 0.0364(9) Uani 1 1 d . . . . .
N2 N 0.3523(3) 0.1520(2) 0.84960(18) 0.0385(9) Uani 1 1 d . . . . .
C23 C 0.2811(4) -0.1335(3) 0.7346(2) 0.0434(12) Uani 1 1 d . . . . .
H23 H 0.267112 -0.107921 0.700689 0.052 Uiso 1 1 calc R U . . .
N3 N 0.6337(3) 0.3995(2) 0.69846(18) 0.0368(9) Uani 1 1 d . . . . .
C1 C 0.3205(3) 0.0504(2) 0.6976(2) 0.0346(10) Uani 1 1 d . . . . .
C74 C 0.7563(4) 0.3209(3) 0.6032(3) 0.0509(13) Uani 1 1 d . . . . .
H74 H 0.737194 0.324248 0.642806 0.061 Uiso 1 1 calc R U . . .
C52 C 0.8394(4) 0.4515(3) 0.7786(2) 0.0402(11) Uani 1 1 d . . . . .
C73 C 0.7920(3) 0.3928(3) 0.5873(2) 0.0405(11) Uani 1 1 d . . . . .
C72 C 0.8076(3) 0.4730(3) 0.6339(2) 0.0404(11) Uani 1 1 d . . . . .
C15 C 0.1367(4) -0.0366(3) 0.6222(2) 0.0412(11) Uani 1 1 d . . . . .
C86 C 0.9051(3) 0.6173(3) 0.6786(2) 0.0419(12) Uani 1 1 d . . . . .
C14 C 0.2474(4) 0.0130(3) 0.6292(2) 0.0387(11) Uani 1 1 d . . . . .
C85 C 0.8602(3) 0.5414(3) 0.6196(2) 0.0398(11) Uani 1 1 d . . . . .
C2 C 0.4389(4) 0.0767(3) 0.7082(2) 0.0375(11) Uani 1 1 d . . . . .
C18 C -0.0591(4) -0.1296(3) 0.6308(3) 0.0483(12) Uani 1 1 d . . . . .
C47 C 0.0794(4) 0.1199(3) 0.8320(2) 0.0435(12) Uani 1 1 d . . . . .
C35 C 0.3851(4) 0.1284(3) 0.9074(2) 0.0443(12) Uani 1 1 d . . . . .
C21 C 0.3021(3) -0.0040(3) 0.8228(2) 0.0335(10) Uani 1 1 d . . . . .
C19 C 0.0248(4) -0.0717(3) 0.6878(2) 0.0453(12) Uani 1 1 d . . . . .
H19 H 0.015566 -0.063103 0.730667 0.054 Uiso 1 1 calc R U . . .
C78 C 0.8213(3) 0.3871(3) 0.5266(2) 0.0429(12) Uani 1 1 d . . . . .
C90 C 0.9088(4) 0.6714(3) 0.7928(3) 0.0489(12) Uani 1 1 d . . . . .
H90 H 0.882690 0.663694 0.828236 0.059 Uiso 1 1 calc R U . . .
C96 C 0.5803(3) 0.5873(3) 0.6731(2) 0.0423(11) Uani 1 1 d . . . . .
C95 C 0.5042(4) 0.6089(3) 0.6151(2) 0.0459(12) Uani 1 1 d . . . . .
C79 C 0.8523(3) 0.4593(3) 0.5063(2) 0.0454(12) Uani 1 1 d . . . . .
C58 C 1.0040(4) 0.4477(3) 0.8703(2) 0.0467(12) Uani 1 1 d . . . . .
C59 C 0.9287(4) 0.4051(3) 0.8983(2) 0.0493(13) Uani 1 1 d . . . . .
C27 C 0.3160(4) -0.1300(3) 0.8541(3) 0.0476(12) Uani 1 1 d . . . . .
C66 C 0.6530(4) 0.3624(3) 0.7490(2) 0.0431(11) Uani 1 1 d . . . . .
C69 C 0.4486(4) 0.3061(3) 0.6374(3) 0.0492(13) Uani 1 1 d . . . . .
C34 C 0.3480(3) 0.0409(3) 0.8936(2) 0.0395(11) Uani 1 1 d . . . . .
C80 C 0.8594(4) 0.4546(4) 0.4407(3) 0.0563(14) Uani 1 1 d . . . . .
H80 H 0.850859 0.404028 0.410625 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1086(4) 0.1816(3) 0.7409(2) 0.0430(12) Uani 1 1 d . . . . .
C3 C 0.5206(4) 0.1002(3) 0.7747(2) 0.0458(12) Uani 1 1 d . . . . .
H3 H 0.497532 0.100836 0.812618 0.055 Uiso 1 1 calc R U . . .
C53 C 0.9597(4) 0.4720(3) 0.8119(2) 0.0460(12) Uani 1 1 d . . . . .
C84 C 0.8690(3) 0.5372(3) 0.5524(3) 0.0444(12) Uani 1 1 d . . . . .
C70 C 0.5362(3) 0.3716(3) 0.6452(2) 0.0429(11) Uani 1 1 d . . . . .
H70 H 0.527458 0.398093 0.611639 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2983(3) -0.0896(3) 0.8034(2) 0.0377(11) Uani 1 1 d . . . . .
C46 C 0.0665(4) 0.1728(3) 0.7933(2) 0.0537(14) Uani 1 1 d . . . . .
H46 H 0.024160 0.206792 0.803639 0.064 Uiso 1 1 calc R U . . .
C89 C 0.9845(4) 0.7457(3) 0.8042(3) 0.0576(14) Uani 1 1 d . . . . .
C48 C 0.0247(4) 0.1164(3) 0.8873(2) 0.0618(14) Uani 1 1 d D U . . .
C99 C 0.6139(5) 0.6183(4) 0.8646(3) 0.0732(15) Uani 1 1 d . U . . .
C17 C -0.0390(4) -0.1430(3) 0.5693(3) 0.0590(14) Uani 1 1 d . . . . .
H17 H -0.091890 -0.183302 0.529978 0.071 Uiso 1 1 calc R U . . .
C81 C 0.8787(4) 0.5229(4) 0.4197(3) 0.0682(17) Uani 1 1 d . . . . .
H81 H 0.883940 0.518423 0.376053 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2843(4) -0.2124(3) 0.7159(3) 0.0555(14) Uani 1 1 d . . . . .
H24 H 0.274491 -0.239503 0.670231 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3025(5) -0.2516(3) 0.7662(3) 0.0684(16) Uani 1 1 d . . . . .
H25 H 0.303620 -0.305520 0.753976 0.082 Uiso 1 1 calc R U . . .
C39 C 0.3847(4) 0.2310(3) 0.8535(3) 0.0527(13) Uani 1 1 d . . . . .
H39 H 0.358671 0.245170 0.813586 0.063 Uiso 1 1 calc R U . . .
C68 C 0.4667(4) 0.2693(3) 0.6883(3) 0.0554(14) Uani 1 1 d . . . . .
H68 H 0.409897 0.225403 0.686163 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2810(4) 0.0233(3) 0.5709(2) 0.0441(12) Uani 1 1 d . . . . .
C77 C 0.8163(4) 0.3097(3) 0.4871(3) 0.0557(14) Uani 1 1 d . . . . .
H77 H 0.838791 0.305150 0.448673 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0569(4) -0.0984(3) 0.5647(2) 0.0524(13) Uani 1 1 d . . . . .
H16 H 0.068939 -0.109575 0.522544 0.063 Uiso 1 1 calc R U . . .
C97 C 0.5749(4) 0.6065(3) 0.7391(3) 0.0596(15) Uani 1 1 d . . . . .
H97 H 0.524976 0.635120 0.745907 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3498(4) -0.0016(4) 0.9448(2) 0.0512(13) Uani 1 1 d . . . . .
C54 C 1.0349(4) 0.5128(3) 0.7856(3) 0.0579(14) Uani 1 1 d . . . . .
H54 H 1.006897 0.528533 0.746893 0.070 Uiso 1 1 calc R U . . .
C87 C 0.9862(4) 0.6899(3) 0.6896(3) 0.0560(14) Uani 1 1 d . . . . .
H87 H 1.015203 0.696344 0.654928 0.067 Uiso 1 1 calc R U . . .
C32 C 0.3596(4) 0.0378(4) 1.0135(3) 0.0700(16) Uani 1 1 d . U . . .
H32 H 0.372968 0.094245 1.028600 0.084 Uiso 1 1 calc R U . . .
C98 C 0.6341(4) 0.5888(3) 0.7967(3) 0.0471(12) Uani 1 1 d . . . . .
C75 C 0.7488(4) 0.2455(3) 0.5619(3) 0.0594(14) Uani 1 1 d . . . . .
H75 H 0.723494 0.198418 0.572998 0.071 Uiso 1 1 calc R U . . .
C64 C 0.8117(4) 0.3780(3) 0.8619(2) 0.0470(12) Uani 1 1 d . . . . .
C20 C -0.1654(4) -0.1750(3) 0.6374(3) 0.0692(16) Uani 1 1 d . . . . .
H20A H -0.151447 -0.175821 0.684258 0.104 Uiso 1 1 calc R U . . .
H20B H -0.191853 -0.230155 0.606585 0.104 Uiso 1 1 calc R U . . .
H20C H -0.220928 -0.147971 0.625619 0.104 Uiso 1 1 calc R U . . .
C93 C 0.5753(4) 0.6557(3) 0.5827(3) 0.0704(16) Uani 1 1 d . . . . .
H93A H 0.622238 0.707448 0.616173 0.106 Uiso 1 1 calc R U . . .
H93B H 0.527766 0.664886 0.543441 0.106 Uiso 1 1 calc R U . . .
H93C H 0.620914 0.624566 0.567955 0.106 Uiso 1 1 calc R U . . .
C36 C 0.4591(4) 0.1892(3) 0.9689(2) 0.0563(14) Uani 1 1 d . . . . .
H36 H 0.486279 0.174584 1.008400 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2036(5) 0.0097(3) 0.5052(2) 0.0592(14) Uani 1 1 d . . . . .
H12 H 0.127521 -0.007942 0.497715 0.071 Uiso 1 1 calc R U . . .
C88 C 1.0236(4) 0.7520(3) 0.7515(3) 0.0617(15) Uani 1 1 d . . . . .
H88 H 1.077497 0.799989 0.757695 0.074 Uiso 1 1 calc R U . . .
C83 C 0.8852(4) 0.6050(3) 0.5283(3) 0.0561(14) Uani 1 1 d . . . . .
H83 H 0.892729 0.656105 0.557176 0.067 Uiso 1 1 calc R U . . .
C60 C 0.9675(5) 0.3917(3) 0.9629(3) 0.0660(16) Uani 1 1 d . . . . .
H60 H 1.044018 0.409236 0.987019 0.079 Uiso 1 1 calc R U . . .
C76 C 0.7791(4) 0.2405(3) 0.5038(3) 0.0628(15) Uani 1 1 d . . . . .
H76 H 0.774308 0.189721 0.475694 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4762(4) 0.0769(3) 0.6514(2) 0.0469(12) Uani 1 1 d . . . . .
C57 C 1.1205(4) 0.4647(4) 0.8993(3) 0.0679(16) Uani 1 1 d . . . . .
H57 H 1.150287 0.448231 0.937234 0.081 Uiso 1 1 calc R U . . .
C92 C 0.4240(4) 0.5276(3) 0.5606(3) 0.0647(15) Uani 1 1 d . . . . .
H92A H 0.466608 0.493631 0.545750 0.097 Uiso 1 1 calc R U . . .
H92B H 0.379417 0.538758 0.521528 0.097 Uiso 1 1 calc R U . . .
H92C H 0.376169 0.499708 0.580732 0.097 Uiso 1 1 calc R U . . .
C44 C 0.0820(4) 0.2417(3) 0.7014(3) 0.0555(14) Uani 1 1 d . U . . .
C28 C 0.3305(4) -0.0877(3) 0.9247(3) 0.0502(13) Uani 1 1 d . . . . .
C31 C 0.3494(5) -0.0071(5) 1.0589(3) 0.088(2) Uani 1 1 d . U . . .
H31 H 0.354700 0.019150 1.103771 0.106 Uiso 1 1 calc R U . . .
C8 C 0.3964(4) 0.0560(3) 0.5826(2) 0.0480(12) Uani 1 1 d . . . . .
C55 C 1.1476(4) 0.5300(3) 0.8148(3) 0.0698(16) Uani 1 1 d . . . . .
H55 H 1.195628 0.557855 0.796769 0.084 Uiso 1 1 calc R U . . .
C67 C 0.5671(4) 0.2958(3) 0.7426(3) 0.0522(13) Uani 1 1 d . . . . .
H67 H 0.577245 0.268488 0.775443 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3186(4) -0.2113(3) 0.8332(3) 0.0637(15) Uani 1 1 d . . . . .
H26 H 0.331754 -0.238323 0.866114 0.076 Uiso 1 1 calc R U . . .
C63 C 0.7420(5) 0.3403(3) 0.8939(3) 0.0626(15) Uani 1 1 d . . . . .
H63 H 0.664976 0.322925 0.871367 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4545(5) 0.2925(3) 0.9134(3) 0.0627(15) Uani 1 1 d . . . . .
C65 C 0.7700(4) 0.3966(3) 0.7987(2) 0.0423(11) Uani 1 1 d . . . . .
C30 C 0.3316(5) -0.0894(5) 1.0374(3) 0.090(2) Uani 1 1 d . U . . .
H30 H 0.327820 -0.118249 1.068821 0.108 Uiso 1 1 calc R U . . .
C4 C 0.6314(4) 0.1219(3) 0.7851(3) 0.0592(14) Uani 1 1 d . . . . .
H4 H 0.682940 0.136036 0.829552 0.071 Uiso 1 1 calc R U . . .
C91 C 1.0204(5) 0.8140(3) 0.8715(3) 0.093(2) Uani 1 1 d . . . . .
H91A H 1.065384 0.799573 0.908360 0.139 Uiso 1 1 calc R U . . .
H91B H 0.955554 0.822431 0.881268 0.139 Uiso 1 1 calc R U . . .
H91C H 1.063180 0.863460 0.867672 0.139 Uiso 1 1 calc R U . . .
C82 C 0.8902(4) 0.5982(4) 0.4634(3) 0.0651(16) Uani 1 1 d . . . . .
H82 H 0.901347 0.644296 0.448813 0.078 Uiso 1 1 calc R U . . .
C62 C 0.7836(5) 0.3285(4) 0.9566(3) 0.0766(17) Uani 1 1 d . U . . .
H62 H 0.735276 0.303223 0.975793 0.092 Uiso 1 1 calc R U . . .
C41 C 0.1892(5) 0.3114(3) 0.7209(3) 0.093(2) Uani 1 1 d . U . . .
H41A H 0.213781 0.340983 0.769463 0.139 Uiso 1 1 calc R U . . .
H41B H 0.175243 0.347887 0.694440 0.139 Uiso 1 1 calc R U . . .
H41C H 0.246128 0.289313 0.711231 0.139 Uiso 1 1 calc R U . . .
C100 C 0.6359(6) 0.7106(4) 0.8854(3) 0.103(2) Uani 1 1 d . U . . .
H10A H 0.708134 0.736590 0.884805 0.154 Uiso 1 1 calc R U . . .
H10B H 0.633697 0.729963 0.931292 0.154 Uiso 1 1 calc R U . . .
H10C H 0.579663 0.723650 0.853418 0.154 Uiso 1 1 calc R U . . .
C10 C 0.3508(6) 0.0509(4) 0.4625(3) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.374205 0.057842 0.425896 0.099 Uiso 1 1 calc R U . . .
C29 C 0.3193(5) -0.1311(4) 0.9715(3) 0.0722(17) Uani 1 1 d . U . . .
H29 H 0.303595 -0.187739 0.957646 0.087 Uiso 1 1 calc R U . . .
C94 C 0.4311(4) 0.6590(3) 0.6396(3) 0.0741(17) Uani 1 1 d . . . . .
H94A H 0.379348 0.626245 0.654535 0.111 Uiso 1 1 calc R U . . .
H94B H 0.390621 0.674747 0.602059 0.111 Uiso 1 1 calc R U . . .
H94C H 0.478028 0.707220 0.677529 0.111 Uiso 1 1 calc R U . . .
C11 C 0.2388(6) 0.0222(4) 0.4516(3) 0.0753(18) Uani 1 1 d . . . . .
H11 H 0.186491 0.011091 0.407995 0.090 Uiso 1 1 calc R U . . .
C42 C 0.0421(5) 0.1970(4) 0.6240(3) 0.0812(19) Uani 1 1 d . U . . .
H42A H 0.097093 0.173055 0.613525 0.122 Uiso 1 1 calc R U . . .
H42B H 0.031060 0.235017 0.598726 0.122 Uiso 1 1 calc R U . . .
H42C H -0.027174 0.154599 0.610926 0.122 Uiso 1 1 calc R U . . .
C43 C -0.0060(5) 0.2795(4) 0.7180(3) 0.095(2) Uani 1 1 d . U . . .
H43A H -0.076573 0.237565 0.701520 0.142 Uiso 1 1 calc R U . . .
H43B H -0.012929 0.320617 0.695558 0.142 Uiso 1 1 calc R U . . .
H43C H 0.016273 0.304008 0.767171 0.142 Uiso 1 1 calc R U . . .
C71 C 0.3419(4) 0.2770(3) 0.5764(3) 0.0742(17) Uani 1 1 d . . . . .
H71A H 0.324656 0.323220 0.564539 0.111 Uiso 1 1 calc R U . . .
H71B H 0.282243 0.247710 0.588002 0.111 Uiso 1 1 calc R U . . .
H71C H 0.350451 0.241320 0.537565 0.111 Uiso 1 1 calc R U . . .
C61 C 0.8978(6) 0.3543(4) 0.9914(3) 0.0781(18) Uani 1 1 d . U . . .
H61 H 0.926649 0.346114 1.033814 0.094 Uiso 1 1 calc R U . . .
C5 C 0.6681(4) 0.1232(4) 0.7299(3) 0.0703(17) Uani 1 1 d . . . . .
H5 H 0.744234 0.139514 0.737226 0.084 Uiso 1 1 calc R U . . .
C40 C 0.4845(5) 0.3814(3) 0.9153(3) 0.104(2) Uani 1 1 d . . . . .
H40A H 0.438765 0.407957 0.935187 0.156 Uiso 1 1 calc R U . . .
H40B H 0.471849 0.384042 0.869067 0.156 Uiso 1 1 calc R U . . .
H40C H 0.561731 0.408424 0.943003 0.156 Uiso 1 1 calc R U . . .
C37 C 0.4915(4) 0.2686(4) 0.9716(3) 0.0696(17) Uani 1 1 d . . . . .
H37 H 0.539406 0.307904 1.013194 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4277(5) 0.0692(4) 0.5267(3) 0.0715(17) Uani 1 1 d . . . . .
H9 H 0.502951 0.091100 0.533728 0.086 Uiso 1 1 calc R U . . .
C56 C 1.1898(4) 0.5053(4) 0.8720(3) 0.0757(18) Uani 1 1 d . . . . .
H56 H 1.266627 0.516726 0.892042 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5931(4) 0.1006(3) 0.6653(3) 0.0629(15) Uani 1 1 d . . . . .
H6 H 0.619013 0.100483 0.628457 0.075 Uiso 1 1 calc R U . . .
C101 C 0.4925(5) 0.5764(4) 0.8553(3) 0.108(2) Uani 1 1 d . U . . .
H10D H 0.444005 0.600086 0.828584 0.161 Uiso 1 1 calc R U . . .
H10E H 0.484368 0.584033 0.899957 0.161 Uiso 1 1 calc R U . . .
H10F H 0.472939 0.518937 0.831634 0.161 Uiso 1 1 calc R U . . .
C102 C 0.6893(6) 0.5976(4) 0.9220(3) 0.107(2) Uani 1 1 d . U . . .
H10G H 0.681248 0.540078 0.907435 0.160 Uiso 1 1 calc R U . . .
H10H H 0.669074 0.610990 0.962603 0.160 Uiso 1 1 calc R U . . .
H10I H 0.765503 0.628427 0.932377 0.160 Uiso 1 1 calc R U . . .
C50 C -0.0830(8) 0.0392(6) 0.8496(5) 0.111(5) Uani 0.595(9) 1 d D U P A 1
H50A H -0.128832 0.046076 0.808533 0.166 Uiso 0.595(9) 1 calc R U P A 1
H50B H -0.124558 0.033761 0.880228 0.166 Uiso 0.595(9) 1 calc R U P A 1
H50C H -0.061095 -0.009201 0.837274 0.166 Uiso 0.595(9) 1 calc R U P A 1
C49 C 0.0963(9) 0.0990(8) 0.9487(4) 0.097(5) Uani 0.595(9) 1 d D U P A 1
H49A H 0.121310 0.053284 0.932442 0.145 Uiso 0.595(9) 1 calc R U P A 1
H49B H 0.053271 0.086333 0.977120 0.145 Uiso 0.595(9) 1 calc R U P A 1
H49C H 0.159863 0.146330 0.975440 0.145 Uiso 0.595(9) 1 calc R U P A 1
C51 C -0.0147(11) 0.1899(6) 0.9096(6) 0.104(5) Uani 0.595(9) 1 d D U P A 1
H51A H 0.048381 0.238539 0.930756 0.156 Uiso 0.595(9) 1 calc R U P A 1
H51B H -0.051292 0.182336 0.942267 0.156 Uiso 0.595(9) 1 calc R U P A 1
H51C H -0.066091 0.195308 0.869740 0.156 Uiso 0.595(9) 1 calc R U P A 1
C51A C -0.0841(9) 0.1365(10) 0.8731(7) 0.073(5) Uani 0.405(9) 1 d D U P A 2
H51D H -0.071026 0.192385 0.873499 0.109 Uiso 0.405(9) 1 calc R U P A 2
H51E H -0.115072 0.128862 0.908278 0.109 Uiso 0.405(9) 1 calc R U P A 2
H51F H -0.135612 0.100928 0.828583 0.109 Uiso 0.405(9) 1 calc R U P A 2
C49A C 0.1150(10) 0.1874(9) 0.9518(6) 0.108(6) Uani 0.405(9) 1 d D U P A 2
H49D H 0.187505 0.180801 0.956975 0.162 Uiso 0.405(9) 1 calc R U P A 2
H49E H 0.097867 0.185441 0.992823 0.162 Uiso 0.405(9) 1 calc R U P A 2
H49F H 0.114510 0.239285 0.944778 0.162 Uiso 0.405(9) 1 calc R U P A 2
C50A C 0.0157(14) 0.0372(7) 0.9065(9) 0.096(5) Uani 0.405(9) 1 d D U P A 2
H50D H -0.029080 -0.008778 0.866085 0.144 Uiso 0.405(9) 1 calc R U P A 2
H50E H -0.018571 0.038665 0.941342 0.144 Uiso 0.405(9) 1 calc R U P A 2
H50F H 0.088961 0.032044 0.924097 0.144 Uiso 0.405(9) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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
O2 Ir1 O1 87.29(11) . . ?
N1 Ir1 O1 85.38(12) . . ?
N1 Ir1 O2 93.37(12) . . ?
N2 Ir1 O1 92.84(13) . . ?
N2 Ir1 O2 82.74(12) . . ?
N2 Ir1 N1 175.80(13) . . ?
C1 Ir1 O1 88.06(14) . . ?
C1 Ir1 O2 172.17(14) . . ?
C1 Ir1 N1 79.98(15) . . ?
C1 Ir1 N2 103.79(15) . . ?
C21 Ir1 O1 169.81(14) . . ?
C21 Ir1 O2 84.75(13) . . ?
C21 Ir1 N1 101.42(16) . . ?
C21 Ir1 N2 79.87(16) . . ?
C21 Ir1 C1 100.53(16) . . ?
O4 Ir2 O3 87.57(11) . . ?
N4 Ir2 O3 84.39(12) . . ?
N4 Ir2 O4 93.09(13) . . ?
N3 Ir2 O3 92.74(13) . . ?
N3 Ir2 O4 83.63(12) . . ?
N3 Ir2 N4 175.74(13) . . ?
C52 Ir2 O3 169.95(15) . . ?
C52 Ir2 O4 84.93(15) . . ?
C52 Ir2 N4 102.66(16) . . ?
C52 Ir2 N3 79.80(16) . . ?
C52 Ir2 C72 101.39(17) . . ?
C72 Ir2 O3 86.81(14) . . ?
C72 Ir2 O4 171.17(15) . . ?
C72 Ir2 N4 79.59(17) . . ?
C72 Ir2 N3 103.44(16) . . ?
C45 O1 Ir1 125.7(3) . . ?
C96 O3 Ir2 125.7(3) . . ?
C98 O4 Ir2 126.4(3) . . ?
C47 O2 Ir1 126.4(3) . . ?
C86 N4 Ir2 115.8(3) . . ?
C90 N4 Ir2 123.1(3) . . ?
C90 N4 C86 121.0(4) . . ?
C15 N1 Ir1 115.4(3) . . ?
C19 N1 Ir1 123.8(3) . . ?
C19 N1 C15 120.7(4) . . ?
C35 N2 Ir1 114.1(3) . . ?
C39 N2 Ir1 125.0(3) . . ?
C39 N2 C35 120.5(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C24 C23 C22 122.4(4) . . ?
C66 N3 Ir2 115.1(3) . . ?
C70 N3 Ir2 123.5(3) . . ?
C70 N3 C66 121.2(4) . . ?
C14 C1 Ir1 112.7(3) . . ?
C14 C1 C2 116.9(4) . . ?
C2 C1 Ir1 130.4(3) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C75 C74 C73 121.8(5) . . ?
C53 C52 Ir2 128.4(3) . . ?
C65 C52 Ir2 113.2(3) . . ?
C65 C52 C53 118.0(4) . . ?
C74 C73 C72 121.4(4) . . ?
C74 C73 C78 118.7(4) . . ?
C78 C73 C72 119.7(4) . . ?
C73 C72 Ir2 129.6(3) . . ?
C85 C72 Ir2 113.0(3) . . ?
C85 C72 C73 117.3(4) . . ?
N1 C15 C14 112.8(4) . . ?
N1 C15 C16 117.5(4) . . ?
C16 C15 C14 128.9(4) . . ?
N4 C86 C85 112.7(4) . . ?
N4 C86 C87 117.4(5) . . ?
C87 C86 C85 129.3(5) . . ?
C1 C14 C15 114.3(4) . . ?
C1 C14 C13 121.7(4) . . ?
C13 C14 C15 124.0(4) . . ?
C72 C85 C86 114.2(4) . . ?
C72 C85 C84 122.3(4) . . ?
C84 C85 C86 123.5(4) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 C7 117.7(4) . . ?
C7 C2 C1 120.8(4) . . ?
C19 C18 C20 120.7(5) . . ?
C17 C18 C19 116.3(5) . . ?
C17 C18 C20 123.1(5) . . ?
O2 C47 C46 125.3(4) . . ?
O2 C47 C48 112.9(4) . . ?
C46 C47 C48 121.9(4) . . ?
N2 C35 C34 113.5(4) . . ?
N2 C35 C36 117.4(5) . . ?
C36 C35 C34 128.7(5) . . ?
C34 C21 Ir1 111.7(3) . . ?
C34 C21 C22 117.4(4) . . ?
C22 C21 Ir1 130.7(3) . . ?
N1 C19 C18 123.1(4) . . ?
N1 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C73 C78 C79 120.2(4) . . ?
C77 C78 C73 117.9(4) . . ?
C77 C78 C79 121.8(5) . . ?
N4 C90 H90 118.4 . . ?
N4 C90 C89 123.1(5) . . ?
C89 C90 H90 118.4 . . ?
O3 C96 C95 112.9(4) . . ?
O3 C96 C97 125.8(4) . . ?
C97 C96 C95 121.2(4) . . ?
C96 C95 C92 107.3(4) . . ?
C96 C95 C94 113.6(4) . . ?
C93 C95 C96 109.0(4) . . ?
C93 C95 C92 109.9(4) . . ?
C93 C95 C94 109.8(4) . . ?
C92 C95 C94 107.1(4) . . ?
C80 C79 C78 122.1(5) . . ?
C80 C79 C84 118.5(5) . . ?
C84 C79 C78 119.3(4) . . ?
C53 C58 C59 119.3(4) . . ?
C57 C58 C59 121.4(5) . . ?
C57 C58 C53 119.2(5) . . ?
C64 C59 C58 120.0(4) . . ?
C60 C59 C58 121.9(5) . . ?
C60 C59 C64 118.0(5) . . ?
C22 C27 C28 119.8(5) . . ?
C26 C27 C22 118.0(5) . . ?
C26 C27 C28 122.2(5) . . ?
N3 C66 C67 116.7(4) . . ?
N3 C66 C65 112.6(4) . . ?
C67 C66 C65 130.3(4) . . ?
C70 C69 C71 121.5(5) . . ?
C68 C69 C70 115.4(4) . . ?
C68 C69 C71 123.0(4) . . ?
C35 C34 C33 126.4(4) . . ?
C21 C34 C35 113.9(4) . . ?
C21 C34 C33 119.6(4) . . ?
C79 C80 H80 119.2 . . ?
C81 C80 C79 121.6(5) . . ?
C81 C80 H80 119.2 . . ?
O1 C45 C46 126.1(4) . . ?
O1 C45 C44 112.7(4) . . ?
C46 C45 C44 121.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C58 C53 C52 120.5(4) . . ?
C54 C53 C52 121.5(4) . . ?
C54 C53 C58 118.0(4) . . ?
C79 C84 C85 118.1(4) . . ?
C83 C84 C85 123.6(5) . . ?
C83 C84 C79 118.1(5) . . ?
N3 C70 C69 123.7(4) . . ?
N3 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 C27 118.3(4) . . ?
C27 C22 C21 120.5(4) . . ?
C47 C46 C45 128.3(4) . . ?
C47 C46 H46 115.8 . . ?
C45 C46 H46 115.8 . . ?
C90 C89 C91 120.7(5) . . ?
C88 C89 C90 115.7(5) . . ?
C88 C89 C91 123.6(5) . . ?
C47 C48 C50 103.9(5) . . ?
C47 C48 C49A 100.7(6) . . ?
C49 C48 C47 112.4(5) . . ?
C49 C48 C50 106.7(6) . . ?
C49 C48 C51 112.1(6) . . ?
C51 C48 C47 114.0(6) . . ?
C51 C48 C50 107.1(5) . . ?
C51A C48 C47 115.1(6) . . ?
C51A C48 C49A 108.0(6) . . ?
C51A C48 C50A 111.8(6) . . ?
C50A C48 C47 113.2(7) . . ?
C50A C48 C49A 107.0(6) . . ?
C98 C99 C101 109.5(5) . . ?
C100 C99 C98 109.8(5) . . ?
C100 C99 C101 109.3(5) . . ?
C102 C99 C98 111.1(5) . . ?
C102 C99 C100 108.9(6) . . ?
C102 C99 C101 108.2(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.5(5) . . ?
C16 C17 H17 119.2 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.9(5) . . ?
C82 C81 H81 120.1 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.9(5) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
N2 C39 H39 118.3 . . ?
N2 C39 C38 123.5(5) . . ?
C38 C39 H39 118.3 . . ?
C69 C68 H68 119.1 . . ?
C69 C68 C67 121.7(5) . . ?
C67 C68 H68 119.1 . . ?
C12 C13 C14 122.6(4) . . ?
C12 C13 C8 118.6(4) . . ?
C8 C13 C14 118.5(4) . . ?
C78 C77 H77 119.2 . . ?
C76 C77 C78 121.6(5) . . ?
C76 C77 H77 119.2 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.6 . . ?
C96 C97 H97 115.6 . . ?
C96 C97 C98 128.9(4) . . ?
C98 C97 H97 115.6 . . ?
C32 C33 C34 122.5(5) . . ?
C32 C33 C28 117.4(5) . . ?
C28 C33 C34 119.8(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(5) . . ?
C55 C54 H54 118.9 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.1(5) . . ?
C88 C87 H87 119.9 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32 119.8 . . ?
O4 C98 C99 115.8(5) . . ?
O4 C98 C97 125.7(4) . . ?
C97 C98 C99 118.6(5) . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C76 119.3(5) . . ?
C76 C75 H75 120.4 . . ?
C59 C64 C65 118.9(4) . . ?
C63 C64 C59 117.3(5) . . ?
C63 C64 C65 123.6(5) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C95 C93 H93A 109.5 . . ?
C95 C93 H93B 109.5 . . ?
C95 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.5 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C89 C88 C87 122.4(5) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C84 C83 H83 119.1 . . ?
C82 C83 C84 121.9(5) . . ?
C82 C83 H83 119.1 . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.9(6) . . ?
C61 C60 H60 118.6 . . ?
C77 C76 C75 120.7(5) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C2 C7 C8 120.0(4) . . ?
C2 C7 C6 117.7(4) . . ?
C6 C7 C8 122.2(4) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 C58 120.3(5) . . ?
C56 C57 H57 119.8 . . ?
C95 C92 H92A 109.5 . . ?
C95 C92 H92B 109.5 . . ?
C95 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C41 C44 C45 108.3(4) . . ?
C41 C44 C43 107.8(5) . . ?
C42 C44 C45 108.6(4) . . ?
C42 C44 C41 109.0(5) . . ?
C42 C44 C43 109.3(4) . . ?
C43 C44 C45 113.7(4) . . ?
C33 C28 C27 118.6(4) . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 C33 120.5(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
C13 C8 C7 119.2(4) . . ?
C9 C8 C13 118.1(5) . . ?
C9 C8 C7 122.6(5) . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.1(5) . . ?
C56 C55 H55 120.5 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.2(5) . . ?
C68 C67 H67 119.4 . . ?
C27 C26 H26 119.0 . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26 119.0 . . ?
C64 C63 H63 118.7 . . ?
C62 C63 C64 122.5(5) . . ?
C62 C63 H63 118.7 . . ?
C39 C38 C40 121.1(6) . . ?
C39 C38 C37 116.4(5) . . ?
C37 C38 C40 122.5(6) . . ?
C52 C65 C66 113.2(4) . . ?
C52 C65 C64 121.2(4) . . ?
C64 C65 C66 125.6(4) . . ?
C31 C30 H30 118.9 . . ?
C31 C30 C29 122.2(6) . . ?
C29 C30 H30 118.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 119.9(5) . . ?
C83 C82 H82 120.0 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.9(6) . . ?
C61 C62 H62 120.1 . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C60 C61 C62 119.4(6) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C37 C38 121.0(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C57 C56 C55 121.2(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C7 C6 H6 118.8 . . ?
C5 C6 C7 122.4(5) . . ?
C5 C6 H6 118.8 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C51A H51D 109.5 . . ?
C48 C51A H51E 109.5 . . ?
C48 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C48 C49A H49D 109.5 . . ?
C48 C49A H49E 109.5 . . ?
C48 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48 C50A H50D 109.5 . . ?
C48 C50A H50E 109.5 . . ?
C48 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
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 O1 2.132(3) . ?
Ir1 O2 2.121(3) . ?
Ir1 N1 2.016(3) . ?
Ir1 N2 2.011(4) . ?
Ir1 C1 1.999(4) . ?
Ir1 C21 1.987(4) . ?
Ir2 O3 2.134(3) . ?
Ir2 O4 2.126(3) . ?
Ir2 N4 2.021(3) . ?
Ir2 N3 2.015(3) . ?
Ir2 C52 1.995(4) . ?
Ir2 C72 2.003(4) . ?
O1 C45 1.274(5) . ?
O3 C96 1.267(5) . ?
O4 C98 1.253(5) . ?
O2 C47 1.280(5) . ?
N4 C86 1.359(5) . ?
N4 C90 1.354(5) . ?
N1 C15 1.366(5) . ?
N1 C19 1.348(5) . ?
N2 C35 1.369(5) . ?
N2 C39 1.338(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.409(6) . ?
C23 C24 1.367(6) . ?
N3 C66 1.370(5) . ?
N3 C70 1.344(5) . ?
C1 C14 1.398(5) . ?
C1 C2 1.452(6) . ?
C74 H74 0.9300 . ?
C74 C73 1.400(6) . ?
C74 C75 1.375(6) . ?
C52 C53 1.456(6) . ?
C52 C65 1.398(6) . ?
C73 C72 1.457(6) . ?
C73 C78 1.425(6) . ?
C72 C85 1.392(6) . ?
C15 C14 1.465(6) . ?
C15 C16 1.392(6) . ?
C86 C85 1.471(6) . ?
C86 C87 1.394(6) . ?
C14 C13 1.453(6) . ?
C85 C84 1.444(6) . ?
C2 C3 1.411(6) . ?
C2 C7 1.415(5) . ?
C18 C19 1.379(6) . ?
C18 C17 1.373(6) . ?
C18 C20 1.504(6) . ?
C47 C46 1.384(6) . ?
C47 C48 1.536(6) . ?
C35 C34 1.442(6) . ?
C35 C36 1.405(6) . ?
C21 C34 1.404(5) . ?
C21 C22 1.454(6) . ?
C19 H19 0.9300 . ?
C78 C79 1.445(6) . ?
C78 C77 1.400(6) . ?
C90 H90 0.9300 . ?
C90 C89 1.379(6) . ?
C96 C95 1.532(6) . ?
C96 C97 1.381(6) . ?
C95 C93 1.513(6) . ?
C95 C92 1.544(6) . ?
C95 C94 1.547(6) . ?
C79 C80 1.400(6) . ?
C79 C84 1.417(6) . ?
C58 C59 1.444(6) . ?
C58 C53 1.413(6) . ?
C58 C57 1.408(6) . ?
C59 C64 1.421(6) . ?
C59 C60 1.413(6) . ?
C27 C22 1.412(6) . ?
C27 C28 1.443(6) . ?
C27 C26 1.409(7) . ?
C66 C67 1.385(6) . ?
C66 C65 1.490(6) . ?
C69 C70 1.378(6) . ?
C69 C68 1.372(6) . ?
C69 C71 1.502(6) . ?
C34 C33 1.450(6) . ?
C80 H80 0.9300 . ?
C80 C81 1.374(7) . ?
C45 C46 1.390(6) . ?
C45 C44 1.534(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(6) . ?
C53 C54 1.404(6) . ?
C84 C83 1.400(6) . ?
C70 H70 0.9300 . ?
C46 H46 0.9300 . ?
C89 C88 1.363(7) . ?
C89 C91 1.510(7) . ?
C48 C50 1.582(7) . ?
C48 C49 1.514(7) . ?
C48 C51 1.519(7) . ?
C48 C51A 1.508(7) . ?
C48 C49A 1.576(8) . ?
C48 C50A 1.529(8) . ?
C99 C98 1.523(6) . ?
C99 C100 1.521(8) . ?
C99 C101 1.533(8) . ?
C99 C102 1.510(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.368(6) . ?
C81 H81 0.9300 . ?
C81 C82 1.378(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(7) . ?
C68 H68 0.9300 . ?
C68 C67 1.380(6) . ?
C13 C12 1.404(6) . ?
C13 C8 1.419(6) . ?
C77 H77 0.9300 . ?
C77 C76 1.372(7) . ?
C16 H16 0.9300 . ?
C97 H97 0.9300 . ?
C97 C98 1.393(6) . ?
C33 C32 1.414(6) . ?
C33 C28 1.420(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.362(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.377(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.393(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.382(7) . ?
C64 C63 1.418(6) . ?
C64 C65 1.439(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.353(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(7) . ?
C88 H88 0.9300 . ?
C83 H83 0.9300 . ?
C83 C82 1.370(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.360(7) . ?
C76 H76 0.9300 . ?
C7 C8 1.443(6) . ?
C7 C6 1.418(6) . ?
C57 H57 0.9300 . ?
C57 C56 1.364(7) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C44 C41 1.527(7) . ?
C44 C42 1.522(6) . ?
C44 C43 1.529(7) . ?
C28 C29 1.403(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.361(8) . ?
C8 C9 1.404(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.392(7) . ?
C67 H67 0.9300 . ?
C26 H26 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.370(7) . ?
C38 C40 1.517(7) . ?
C38 C37 1.387(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.361(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(6) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C82 H82 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.383(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.374(8) . ?
C10 C9 1.363(7) . ?
C29 H29 0.9300 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C11 H11 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C61 H61 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.349(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C37 H37 0.9300 . ?
C9 H9 0.9300 . ?
C56 H56 0.9300 . ?
C6 H6 0.9300 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 O1 C45 C46 -1.8(7) . . . . ?
Ir1 O1 C45 C44 176.2(3) . . . . ?
Ir1 O2 C47 C46 8.0(6) . . . . ?
Ir1 O2 C47 C48 -172.4(3) . . . . ?
Ir1 N1 C15 C14 7.1(5) . . . . ?
Ir1 N1 C15 C16 178.3(3) . . . . ?
Ir1 N1 C19 C18 177.3(3) . . . . ?
Ir1 N2 C35 C34 10.1(5) . . . . ?
Ir1 N2 C35 C36 -177.1(3) . . . . ?
Ir1 N2 C39 C38 174.5(4) . . . . ?
Ir1 C1 C14 C15 -21.9(5) . . . . ?
Ir1 C1 C14 C13 158.5(3) . . . . ?
Ir1 C1 C2 C3 14.7(6) . . . . ?
Ir1 C1 C2 C7 -167.5(3) . . . . ?
Ir1 C21 C34 C35 -25.5(4) . . . . ?
Ir1 C21 C34 C33 151.8(3) . . . . ?
Ir1 C21 C22 C23 22.3(6) . . . . ?
Ir1 C21 C22 C27 -160.1(3) . . . . ?
Ir2 O3 C96 C95 -176.4(3) . . . . ?
Ir2 O3 C96 C97 1.9(7) . . . . ?
Ir2 O4 C98 C99 -179.3(3) . . . . ?
Ir2 O4 C98 C97 0.2(7) . . . . ?
Ir2 N4 C86 C85 -6.3(4) . . . . ?
Ir2 N4 C86 C87 -178.5(3) . . . . ?
Ir2 N4 C90 C89 -177.9(3) . . . . ?
Ir2 N3 C66 C67 174.9(3) . . . . ?
Ir2 N3 C66 C65 -11.0(5) . . . . ?
Ir2 N3 C70 C69 -173.9(4) . . . . ?
Ir2 C52 C53 C58 161.6(3) . . . . ?
Ir2 C52 C53 C54 -21.4(7) . . . . ?
Ir2 C52 C65 C66 23.2(5) . . . . ?
Ir2 C52 C65 C64 -156.3(3) . . . . ?
Ir2 C72 C85 C86 22.2(4) . . . . ?
Ir2 C72 C85 C84 -157.7(3) . . . . ?
O1 C45 C46 C47 -4.4(8) . . . . ?
O1 C45 C44 C41 -66.6(5) . . . . ?
O1 C45 C44 C42 51.6(6) . . . . ?
O1 C45 C44 C43 173.6(4) . . . . ?
O3 C96 C95 C93 -54.1(5) . . . . ?
O3 C96 C95 C92 64.8(5) . . . . ?
O3 C96 C95 C94 -177.0(4) . . . . ?
O3 C96 C97 C98 -0.8(9) . . . . ?
O2 C47 C46 C45 1.0(8) . . . . ?
O2 C47 C48 C50 -79.9(6) . . . . ?
O2 C47 C48 C49 35.0(7) . . . . ?
O2 C47 C48 C51 163.9(6) . . . . ?
O2 C47 C48 C51A -149.2(8) . . . . ?
O2 C47 C48 C49A 94.9(8) . . . . ?
O2 C47 C48 C50A -18.9(9) . . . . ?
N4 C86 C85 C72 -10.4(5) . . . . ?
N4 C86 C85 C84 169.5(4) . . . . ?
N4 C86 C87 C88 -3.8(7) . . . . ?
N4 C90 C89 C88 -3.0(7) . . . . ?
N4 C90 C89 C91 177.4(5) . . . . ?
N1 C15 C14 C1 9.7(5) . . . . ?
N1 C15 C14 C13 -170.7(4) . . . . ?
N1 C15 C16 C17 5.1(7) . . . . ?
N2 C35 C34 C21 10.1(5) . . . . ?
N2 C35 C34 C33 -167.0(4) . . . . ?
N2 C35 C36 C37 3.6(7) . . . . ?
N2 C39 C38 C40 -177.5(5) . . . . ?
N2 C39 C38 C37 0.2(7) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
N3 C66 C67 C68 -0.9(7) . . . . ?
N3 C66 C65 C52 -7.9(6) . . . . ?
N3 C66 C65 C64 171.5(4) . . . . ?
C1 C14 C13 C12 -159.3(4) . . . . ?
C1 C14 C13 C8 14.3(6) . . . . ?
C1 C2 C3 C4 177.4(4) . . . . ?
C1 C2 C7 C8 4.2(7) . . . . ?
C1 C2 C7 C6 -177.7(4) . . . . ?
C74 C73 C72 Ir2 -14.5(6) . . . . ?
C74 C73 C72 C85 169.9(4) . . . . ?
C74 C73 C78 C79 176.4(4) . . . . ?
C74 C73 C78 C77 -2.1(6) . . . . ?
C74 C75 C76 C77 -0.1(8) . . . . ?
C52 C53 C54 C55 -177.8(5) . . . . ?
C73 C74 C75 C76 1.2(7) . . . . ?
C73 C72 C85 C86 -161.4(4) . . . . ?
C73 C72 C85 C84 18.6(6) . . . . ?
C73 C78 C79 C80 -166.7(4) . . . . ?
C73 C78 C79 C84 9.1(6) . . . . ?
C73 C78 C77 C76 3.3(7) . . . . ?
C72 C73 C78 C79 -8.1(6) . . . . ?
C72 C73 C78 C77 173.3(4) . . . . ?
C72 C85 C84 C79 -17.8(6) . . . . ?
C72 C85 C84 C83 157.5(4) . . . . ?
C15 N1 C19 C18 0.6(7) . . . . ?
C15 C14 C13 C12 21.1(7) . . . . ?
C15 C14 C13 C8 -165.2(4) . . . . ?
C86 N4 C90 C89 -0.5(7) . . . . ?
C86 C85 C84 C79 162.3(4) . . . . ?
C86 C85 C84 C83 -22.5(6) . . . . ?
C86 C87 C88 C89 0.3(8) . . . . ?
C14 C1 C2 C3 -167.5(4) . . . . ?
C14 C1 C2 C7 10.2(6) . . . . ?
C14 C15 C16 C17 174.7(5) . . . . ?
C14 C13 C12 C11 178.3(5) . . . . ?
C14 C13 C8 C7 0.8(7) . . . . ?
C14 C13 C8 C9 -177.1(4) . . . . ?
C85 C86 C87 C88 -174.5(4) . . . . ?
C85 C84 C83 C82 -178.2(4) . . . . ?
C2 C1 C14 C15 160.0(4) . . . . ?
C2 C1 C14 C13 -19.6(6) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C2 C7 C8 C13 -9.7(7) . . . . ?
C2 C7 C8 C9 168.2(5) . . . . ?
C2 C7 C6 C5 -0.7(8) . . . . ?
C18 C17 C16 C15 -1.3(8) . . . . ?
C35 N2 C39 C38 2.3(7) . . . . ?
C35 C34 C33 C32 18.1(7) . . . . ?
C35 C34 C33 C28 -168.1(4) . . . . ?
C35 C36 C37 C38 -1.3(8) . . . . ?
C21 C34 C33 C32 -158.9(4) . . . . ?
C21 C34 C33 C28 14.9(6) . . . . ?
C19 N1 C15 C14 -176.0(4) . . . . ?
C19 N1 C15 C16 -4.8(6) . . . . ?
C19 C18 C17 C16 -2.9(7) . . . . ?
C78 C73 C72 Ir2 170.2(3) . . . . ?
C78 C73 C72 C85 -5.4(6) . . . . ?
C78 C79 C80 C81 173.8(4) . . . . ?
C78 C79 C84 C85 3.4(6) . . . . ?
C78 C79 C84 C83 -172.2(4) . . . . ?
C78 C77 C76 C75 -2.2(8) . . . . ?
C90 N4 C86 C85 176.1(4) . . . . ?
C90 N4 C86 C87 3.9(6) . . . . ?
C90 C89 C88 C87 3.0(7) . . . . ?
C96 C97 C98 O4 -0.4(9) . . . . ?
C96 C97 C98 C99 179.1(5) . . . . ?
C95 C96 C97 C98 177.3(5) . . . . ?
C79 C78 C77 C76 -175.2(4) . . . . ?
C79 C80 C81 C82 -0.8(7) . . . . ?
C79 C84 C83 C82 -3.0(7) . . . . ?
C58 C59 C64 C63 -176.9(4) . . . . ?
C58 C59 C64 C65 -2.4(7) . . . . ?
C58 C59 C60 C61 177.6(5) . . . . ?
C58 C53 C54 C55 -0.7(8) . . . . ?
C58 C57 C56 C55 -0.7(9) . . . . ?
C59 C58 C53 C52 -2.4(7) . . . . ?
C59 C58 C53 C54 -179.6(4) . . . . ?
C59 C58 C57 C56 -179.8(5) . . . . ?
C59 C64 C63 C62 -1.1(8) . . . . ?
C59 C64 C65 C52 -10.6(7) . . . . ?
C59 C64 C65 C66 170.1(4) . . . . ?
C59 C60 C61 C62 -0.6(9) . . . . ?
C27 C28 C29 C30 -178.9(5) . . . . ?
C66 N3 C70 C69 1.3(7) . . . . ?
C69 C68 C67 C66 1.8(8) . . . . ?
C34 C35 C36 C37 175.2(5) . . . . ?
C34 C21 C22 C23 -163.6(4) . . . . ?
C34 C21 C22 C27 14.1(6) . . . . ?
C34 C33 C32 C31 173.3(5) . . . . ?
C34 C33 C28 C27 3.6(7) . . . . ?
C34 C33 C28 C29 -172.7(4) . . . . ?
C80 C79 C84 C85 179.3(4) . . . . ?
C80 C79 C84 C83 3.7(6) . . . . ?
C80 C81 C82 C83 1.6(8) . . . . ?
C3 C2 C7 C8 -178.0(4) . . . . ?
C3 C2 C7 C6 0.1(7) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C53 C52 C65 C66 -163.9(4) . . . . ?
C53 C52 C65 C64 16.6(6) . . . . ?
C53 C58 C59 C64 8.7(7) . . . . ?
C53 C58 C59 C60 -168.9(4) . . . . ?
C53 C58 C57 C56 1.0(8) . . . . ?
C53 C54 C55 C56 1.0(8) . . . . ?
C84 C79 C80 C81 -1.9(7) . . . . ?
C84 C83 C82 C81 0.3(7) . . . . ?
C70 N3 C66 C67 -0.6(6) . . . . ?
C70 N3 C66 C65 173.5(4) . . . . ?
C70 C69 C68 C67 -1.2(7) . . . . ?
C22 C23 C24 C25 1.6(7) . . . . ?
C22 C21 C34 C35 159.3(4) . . . . ?
C22 C21 C34 C33 -23.4(6) . . . . ?
C22 C27 C28 C33 -12.9(7) . . . . ?
C22 C27 C28 C29 163.4(4) . . . . ?
C22 C27 C26 C25 -1.3(8) . . . . ?
C46 C47 C48 C50 99.7(7) . . . . ?
C46 C47 C48 C49 -145.4(7) . . . . ?
C46 C47 C48 C51 -16.5(8) . . . . ?
C46 C47 C48 C51A 30.5(9) . . . . ?
C46 C47 C48 C49A -85.4(8) . . . . ?
C46 C47 C48 C50A 160.7(8) . . . . ?
C46 C45 C44 C41 111.5(5) . . . . ?
C46 C45 C44 C42 -130.3(5) . . . . ?
C46 C45 C44 C43 -8.3(7) . . . . ?
C48 C47 C46 C45 -178.6(5) . . . . ?
C17 C18 C19 N1 3.3(7) . . . . ?
C24 C23 C22 C21 175.7(4) . . . . ?
C24 C23 C22 C27 -2.0(7) . . . . ?
C24 C25 C26 C27 1.0(9) . . . . ?
C39 N2 C35 C34 -176.9(4) . . . . ?
C39 N2 C35 C36 -4.1(6) . . . . ?
C39 C38 C37 C36 -0.7(8) . . . . ?
C68 C69 C70 N3 -0.3(7) . . . . ?
C13 C12 C11 C10 -2.2(8) . . . . ?
C13 C8 C9 C10 -0.5(8) . . . . ?
C77 C78 C79 C80 11.8(6) . . . . ?
C77 C78 C79 C84 -172.5(4) . . . . ?
C16 C15 C14 C1 -160.3(4) . . . . ?
C16 C15 C14 C13 19.3(7) . . . . ?
C97 C96 C95 C93 127.5(5) . . . . ?
C97 C96 C95 C92 -113.5(5) . . . . ?
C97 C96 C95 C94 4.7(7) . . . . ?
C33 C32 C31 C30 1.1(9) . . . . ?
C33 C28 C29 C30 -2.7(8) . . . . ?
C54 C55 C56 C57 -0.3(9) . . . . ?
C87 C86 C85 C72 160.6(4) . . . . ?
C87 C86 C85 C84 -19.5(7) . . . . ?
C32 C33 C28 C27 177.7(4) . . . . ?
C32 C33 C28 C29 1.4(7) . . . . ?
C32 C31 C30 C29 -2.4(10) . . . . ?
C75 C74 C73 C72 -175.4(4) . . . . ?
C75 C74 C73 C78 -0.1(7) . . . . ?
C64 C59 C60 C61 0.0(8) . . . . ?
C64 C63 C62 C61 0.4(9) . . . . ?
C20 C18 C19 N1 -177.1(4) . . . . ?
C20 C18 C17 C16 177.5(5) . . . . ?
C36 C35 C34 C21 -161.7(4) . . . . ?
C36 C35 C34 C33 21.2(7) . . . . ?
C12 C13 C8 C7 174.7(4) . . . . ?
C12 C13 C8 C9 -3.2(7) . . . . ?
C60 C59 C64 C63 0.8(7) . . . . ?
C60 C59 C64 C65 175.3(4) . . . . ?
C7 C2 C3 C4 -0.5(7) . . . . ?
C7 C8 C9 C10 -178.4(5) . . . . ?
C57 C58 C59 C64 -170.6(5) . . . . ?
C57 C58 C59 C60 11.8(7) . . . . ?
C57 C58 C53 C52 176.8(4) . . . . ?
C57 C58 C53 C54 -0.3(7) . . . . ?
C44 C45 C46 C47 177.7(5) . . . . ?
C28 C27 C22 C23 -178.1(4) . . . . ?
C28 C27 C22 C21 4.1(6) . . . . ?
C28 C27 C26 C25 178.6(5) . . . . ?
C28 C33 C32 C31 -0.6(8) . . . . ?
C31 C30 C29 C28 3.2(10) . . . . ?
C8 C13 C12 C11 4.6(7) . . . . ?
C8 C7 C6 C5 177.4(5) . . . . ?
C67 C66 C65 C52 165.2(5) . . . . ?
C67 C66 C65 C64 -15.4(8) . . . . ?
C26 C27 C22 C23 1.8(6) . . . . ?
C26 C27 C22 C21 -175.9(4) . . . . ?
C26 C27 C28 C33 167.2(4) . . . . ?
C26 C27 C28 C29 -16.5(7) . . . . ?
C63 C64 C65 C52 163.5(5) . . . . ?
C63 C64 C65 C66 -15.8(7) . . . . ?
C63 C62 C61 C60 0.5(9) . . . . ?
C65 C52 C53 C58 -10.1(6) . . . . ?
C65 C52 C53 C54 167.0(4) . . . . ?
C65 C66 C67 C68 -173.8(5) . . . . ?
C65 C64 C63 C62 -175.2(5) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C91 C89 C88 C87 -177.4(5) . . . . ?
C100 C99 C98 O4 123.0(5) . . . . ?
C100 C99 C98 C97 -56.5(7) . . . . ?
C11 C10 C9 C8 3.1(9) . . . . ?
C71 C69 C70 N3 -179.4(4) . . . . ?
C71 C69 C68 C67 177.9(5) . . . . ?
C40 C38 C37 C36 176.9(5) . . . . ?
C9 C10 C11 C12 -1.7(10) . . . . ?
C6 C7 C8 C13 172.3(5) . . . . ?
C6 C7 C8 C9 -9.8(8) . . . . ?
C101 C99 C98 O4 -117.0(5) . . . . ?
C101 C99 C98 C97 63.5(7) . . . . ?
C102 C99 C98 O4 2.4(7) . . . . ?
C102 C99 C98 C97 -177.0(5) . . . . ?
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 0.348 0.138 0.263 199.6 17.8 '1 CH3OH'
2 -0.348 0.862 0.737 199.6 22.5 '1 CH3OH'
3 0.217 0.300 0.924 29.4 0.4 ?
4 0.174 0.698 0.896 8.3 0.0 ?
5 0.328 0.491 0.702 36.7 0.0 ?
6 0.672 0.509 0.298 36.7 0.0 ?
7 0.783 0.700 0.076 29.4 0.4 ?
8 0.826 0.302 0.104 8.3 0.0 ?
