#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:03:24 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714149.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_7714149
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Meshcheriakova, Elizaveta A.'
'Kozyukhin, Sergey'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Rational design of efficient photosensitizers based on cyclometalated
 iridium(III) complexes with 2-arylbenzimidazole and aromatic 1,3-diketone
 ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02789A
_journal_year                    2023
_chemical_formula_moiety         'C100 H68 Cl2 Ir2 N8, 2.25(C0.8 H1.6 Cl1.6)'
_chemical_formula_sum            'C101.8 H71.6 Cl5.6 Ir2 N8'
_chemical_formula_weight         1989.79
_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             2023-08-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                103.9670(10)
_cell_angle_beta                 93.2770(10)
_cell_angle_gamma                101.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0955(3)
_cell_length_b                   19.1698(6)
_cell_length_c                   19.3990(5)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      2.23
_cell_volume                     4593.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30399
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.831
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.6705.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       plate
_exptl_crystal_F_000             1975
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.868
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         17642
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0416
_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)+(0.0478P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13309
_reflns_number_total             17642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02789a2.cif
_cod_data_source_block           st224
_cod_original_formula_sum        'C101.80 H71.60 Cl5.60 Ir2 N8'
_cod_database_code               7714149
_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   0.789
_shelx_estimated_absorpt_t_min   0.370
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl5-C03E
 1.75 with sigma of 0.005
 Cl07-C03E
 1.75 with sigma of 0.005
 Cl07-C03E \\sim Cl6-C03E \\sim Cl00-C03E \\sim Cl5-C03E
 with sigma of 0.01
 Cl3-C51 \\sim Cl3-C03K \\sim Cl06-C03K \\sim Cl06-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl5) = Uanis(Cl00)
Uanis(Cl07) = Uanis(Cl6)
Uanis(Cl5) = Uanis(Cl00) = Uanis(C03E) = Uanis(Cl07) = Uanis(Cl6)
Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C14) = Uanis(C15)
4. Others
 Fixed Sof: Cl06(0.8) Cl07(0.6) Cl00(0.6) Cl3(0.8) H03C(0.6) H03D(0.6)
 H03E(0.4) H03F(0.4) C03K(0.6) H03I(0.6) H03J(0.6) Cl5(0.4) Cl6(0.4) C51(0.2)
 H51A(0.2) H51B(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C03E(H03C,H03D), C03E(H03E,H03F), C03K(H03I,H03J), C51(H51A,H51B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C00Z(H00Z), C010(H010), C49(H49), C24(H24), C01C(H01C), C27(H27),
 C01E(H01E), C11(H11), C01I(H01I), C19(H19), C01O(H01O), C01Q(H01Q), C01R(H01R),
  C46(H46), C01U(H01U), C36(H36), C48(H48), C01X(H01X), C01Y(H01Y), C10(H10),
 C21(H21), C021(H021), C023(H023), C40(H40), C23(H23), C22(H22), C027(H027),
 C43(H43), C35(H35), C9(H9), C47(H47), C02C(H02C), C02E(H02E), C02F(H02F),
 C42(H42), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C44(H44), C02M(H02M),
  C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02S(H02S), C17(H17),
 C02V(H02V), C5(H5), C15(H15), C02Z(H02Z), C41(H41), C30(H30), C18(H18), C8(H8),
  C34(H34), C6(H6), C7(H7), C31(H31), C038(H038), C32(H32), C03A(H03A),
 C03B(H03B), C33(H33), C16(H16), C03G(H03G), C03H(H03H)
;
_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 0.60472(2) 0.16865(2) 0.36505(2) 0.01637(6) Uani 1 1 d . . . . .
Ir2 Ir 0.50450(2) 0.25557(2) 0.23049(2) 0.01644(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47916(9) 0.24999(7) 0.35687(7) 0.0187(3) Uani 1 1 d . . . . .
Cl2 Cl 0.63694(10) 0.18151(7) 0.24279(7) 0.0187(3) Uani 1 1 d . . . . .
Cl06 Cl 0.9973(2) 0.44217(15) -0.18856(14) 0.0592(7) Uani 0.8 1 d D . P . .
Cl07 Cl 0.9049(3) 0.3100(3) 0.6318(2) 0.0700(6) Uani 0.6 1 d D . P A 1
Cl00 Cl 0.9714(3) 0.2192(3) 0.7211(2) 0.0700(6) Uani 0.6 1 d D . P A 1
N1 N 0.4802(3) 0.0809(2) 0.3348(2) 0.0176(10) Uani 1 1 d . . . . .
N5 N 0.3930(3) 0.1631(2) 0.1778(2) 0.0189(10) Uani 1 1 d . . . . .
N7 N 0.6019(3) 0.3559(2) 0.2752(2) 0.0186(10) Uani 1 1 d . . . . .
N3 N 0.7384(3) 0.2486(3) 0.4049(2) 0.0191(10) Uani 1 1 d . . . . .
Cl3 Cl 1.1803(3) 0.3887(2) -0.1567(2) 0.1111(14) Uani 0.8 1 d D . P . .
N2 N 0.3386(3) 0.0102(2) 0.3612(2) 0.0186(10) Uani 1 1 d . . . . .
N8 N 0.6234(3) 0.4743(3) 0.3321(2) 0.0226(11) Uani 1 1 d . . . . .
C00H C 0.3974(4) 0.1411(3) 0.1072(3) 0.0176(12) Uani 1 1 d . . . . .
C00I C 0.4787(4) 0.1846(3) 0.0780(3) 0.0194(12) Uani 1 1 d . . . . .
C00J C 0.5345(4) 0.2493(3) 0.1294(3) 0.0209(12) Uani 1 1 d . . . . .
N6 N 0.3117(3) 0.0860(3) 0.0763(2) 0.0217(11) Uani 1 1 d . . . . .
N4 N 0.9124(3) 0.2814(3) 0.4305(2) 0.0241(11) Uani 1 1 d . . . . .
C1 C 0.5609(4) 0.1619(3) 0.4608(3) 0.0192(12) Uani 1 1 d . . . . .
C13 C 0.4235(4) 0.0682(3) 0.3867(3) 0.0193(12) Uani 1 1 d . . . . .
C25 C 0.4349(4) 0.0268(3) 0.2725(3) 0.0184(12) Uani 1 1 d . . . . .
C00P C 0.4032(4) 0.3209(3) 0.2352(3) 0.0201(12) Uani 1 1 d . . . . .
C38 C 0.8260(4) 0.2250(3) 0.3975(3) 0.0207(12) Uani 1 1 d . . . . .
C00R C 0.2982(4) 0.1233(3) 0.1929(3) 0.0206(12) Uani 1 1 d . . . . .
C37 C 0.8180(4) 0.1470(3) 0.3672(3) 0.0207(12) Uani 1 1 d . . . . .
C26 C 0.7104(4) 0.1065(3) 0.3574(3) 0.0173(12) Uani 1 1 d . . . . .
C2 C 0.6080(4) 0.2050(3) 0.5288(3) 0.0216(12) Uani 1 1 d . . . . .
H2 H 0.674102 0.238288 0.532485 0.026 Uiso 1 1 calc R U . . .
C45 C 0.8739(4) 0.3426(3) 0.4616(3) 0.0218(12) Uani 1 1 d . . . . .
C12 C 0.4627(4) 0.1116(3) 0.4591(3) 0.0182(12) Uani 1 1 d . . . . .
C00X C 0.4397(4) 0.3939(3) 0.2782(3) 0.0208(12) Uani 1 1 d . . . . .
C50 C 0.7638(4) 0.3217(3) 0.4453(3) 0.0187(12) Uani 1 1 d . . . . .
C00Z C 0.7961(4) 0.3562(3) 0.2769(3) 0.0219(12) Uani 1 1 d . . . . .
H00Z H 0.788259 0.305582 0.253107 0.026 Uiso 1 1 calc R U . . .
C010 C 0.6120(4) 0.2967(3) 0.1052(3) 0.0212(12) Uani 1 1 d . . . . .
H010 H 0.650351 0.340865 0.138074 0.025 Uiso 1 1 calc R U . . .
C011 C 0.6355(4) 0.2814(3) 0.0340(3) 0.0250(13) Uani 1 1 d . . . . .
C20 C 0.3452(4) -0.0173(3) 0.2884(3) 0.0208(12) Uani 1 1 d . . . . .
C49 C 0.7020(4) 0.3697(3) 0.4719(3) 0.0206(12) Uani 1 1 d . . . . .
H49 H 0.627800 0.356480 0.460632 0.025 Uiso 1 1 calc R U . . .
C014 C 0.5535(4) 0.4098(3) 0.2984(3) 0.0180(12) Uani 1 1 d . . . . .
C015 C 0.7104(4) 0.3865(3) 0.2913(3) 0.0189(12) Uani 1 1 d . . . . .
C017 C 0.2897(4) 0.0446(3) 0.0018(3) 0.0220(13) Uani 1 1 d . . . . .
C018 C 0.2301(4) 0.3488(3) 0.2185(3) 0.0222(13) Uani 1 1 d . . . . .
C24 C 0.4680(4) 0.0106(3) 0.2048(3) 0.0233(13) Uani 1 1 d . . . . .
H24 H 0.529835 0.039527 0.193572 0.028 Uiso 1 1 calc R U . . .
C39 C 1.0206(4) 0.2749(3) 0.4330(3) 0.0232(13) Uani 1 1 d . . . . .
C01C C 0.2974(4) 0.3006(3) 0.2049(3) 0.0198(12) Uani 1 1 d . . . . .
H01C H 0.271110 0.252483 0.174195 0.024 Uiso 1 1 calc R U . . .
C27 C 0.6924(4) 0.0304(3) 0.3346(3) 0.0222(13) Uani 1 1 d . . . . .
H27 H 0.622259 0.002194 0.329139 0.027 Uiso 1 1 calc R U . . .
C01E C 0.8947(4) 0.4035(3) 0.2989(3) 0.0245(13) Uani 1 1 d . . . . .
H01E H 0.955538 0.385016 0.288393 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5615(4) 0.2009(3) 0.5913(3) 0.0225(13) Uani 1 1 d . . . . .
C11 C 0.4173(4) 0.1066(3) 0.5213(3) 0.0230(13) Uani 1 1 d . . . . .
H11 H 0.352051 0.072659 0.518455 0.028 Uiso 1 1 calc R U . . .
C01H C 0.7239(4) 0.4609(3) 0.3280(3) 0.0223(13) Uani 1 1 d . . . . .
C01I C 0.5002(4) 0.1690(3) 0.0071(3) 0.0235(13) Uani 1 1 d . . . . .
H01I H 0.461043 0.125570 -0.026304 0.028 Uiso 1 1 calc R U . . .
C01J C 0.2468(4) 0.0747(3) 0.1284(3) 0.0243(13) Uani 1 1 d . . . . .
C14 C 0.2579(5) -0.0206(4) 0.3991(4) 0.0434(7) Uani 1 1 d . . . . .
C19 C 0.2719(5) -0.0731(4) 0.4330(4) 0.0434(7) Uani 1 1 d . . . . .
H19 H 0.335816 -0.089157 0.431379 0.052 Uiso 1 1 calc R U . . .
C01N C 0.7207(5) 0.3314(4) 0.0108(3) 0.0323(15) Uani 1 1 d . . . . .
C01O C 0.5781(4) 0.2164(3) -0.0145(3) 0.0249(13) Uani 1 1 d . . . . .
H01O H 0.593210 0.205078 -0.062777 0.030 Uiso 1 1 calc R U . . .
C01P C 0.1188(4) 0.3231(3) 0.1868(3) 0.0253(13) Uani 1 1 d . . . . .
C01Q C 0.3741(4) 0.4426(3) 0.2930(3) 0.0249(13) Uani 1 1 d . . . . .
H01Q H 0.400241 0.491122 0.322827 0.030 Uiso 1 1 calc R U . . .
C01R C 0.2501(4) 0.1298(3) 0.2548(3) 0.0212(12) Uani 1 1 d . . . . .
H01R H 0.284505 0.162241 0.298784 0.025 Uiso 1 1 calc R U . . .
C01S C 0.6013(4) 0.5419(3) 0.3709(3) 0.0239(13) Uani 1 1 d . . . . .
C46 C 0.9233(4) 0.4115(3) 0.5047(3) 0.0277(14) Uani 1 1 d . . . . .
H46 H 0.997560 0.425872 0.515214 0.033 Uiso 1 1 calc R U . . .
C01U C 0.5677(4) 0.6737(3) 0.4508(3) 0.0264(14) Uani 1 1 d . . . . .
H01U H 0.554584 0.718775 0.477760 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8995(4) 0.1102(3) 0.3521(3) 0.0230(13) Uani 1 1 d . . . . .
H36 H 0.970196 0.137665 0.358560 0.028 Uiso 1 1 calc R U . . .
C48 C 0.7529(4) 0.4383(3) 0.5162(3) 0.0253(13) Uani 1 1 d . . . . .
H48 H 0.712179 0.472235 0.536138 0.030 Uiso 1 1 calc R U . . .
C01X C 0.2692(4) 0.4194(3) 0.2638(3) 0.0282(14) Uani 1 1 d . . . . .
H01X H 0.223518 0.452181 0.274740 0.034 Uiso 1 1 calc R U . . .
C01Y C 0.3277(5) -0.0173(3) -0.0215(3) 0.0310(15) Uani 1 1 d . . . . .
H01Y H 0.369699 -0.032871 0.010768 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4657(5) 0.1503(3) 0.5871(3) 0.0269(14) Uani 1 1 d . . . . .
H10 H 0.434339 0.146135 0.629308 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2818(5) -0.0757(3) 0.2375(3) 0.0274(14) Uani 1 1 d . . . . .
H21 H 0.219313 -0.104005 0.248625 0.033 Uiso 1 1 calc R U . . .
C021 C 0.5611(4) 0.6151(3) 0.4808(3) 0.0277(14) Uani 1 1 d . . . . .
H021 H 0.545023 0.620166 0.528618 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7723(4) -0.0065(3) 0.3193(3) 0.0213(12) Uani 1 1 d . . . . .
C023 C 0.8227(4) 0.5076(4) 0.3527(3) 0.0298(14) Uani 1 1 d . . . . .
H023 H 0.830961 0.557343 0.379465 0.036 Uiso 1 1 calc R U . . .
C40 C 1.0607(5) 0.2494(4) 0.4857(3) 0.0378(17) Uani 1 1 d . . . . .
H40 H 1.019817 0.240027 0.522816 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4062(5) -0.0499(3) 0.1544(3) 0.0278(14) Uani 1 1 d . . . . .
H23 H 0.427875 -0.063643 0.108078 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3133(5) -0.0912(3) 0.1695(3) 0.0333(15) Uani 1 1 d . . . . .
H22 H 0.271179 -0.130503 0.132807 0.040 Uiso 1 1 calc R U . . .
C027 C 0.0631(4) 0.2525(4) 0.1825(3) 0.0315(15) Uani 1 1 d . . . . .
H027 H 0.096610 0.220300 0.200899 0.038 Uiso 1 1 calc R U . . .
C43 C 1.1812(5) 0.2800(3) 0.3798(3) 0.0323(15) Uani 1 1 d . . . . .
H43 H 1.223028 0.291796 0.343968 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8772(4) 0.0345(4) 0.3279(3) 0.0265(14) Uani 1 1 d . . . . .
H35 H 0.932439 0.009790 0.317050 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6072(5) 0.2261(4) 0.7241(3) 0.0334(15) Uani 1 1 d . . . . .
H9 H 0.577086 0.175634 0.720709 0.040 Uiso 1 1 calc R U . . .
C47 C 0.8597(5) 0.4584(3) 0.5318(3) 0.0308(15) Uani 1 1 d . . . . .
H47 H 0.891064 0.505848 0.562178 0.037 Uiso 1 1 calc R U . . .
C02C C 0.1501(4) 0.0872(3) 0.2503(3) 0.0273(14) Uani 1 1 d . . . . .
H02C H 0.114260 0.091336 0.291856 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6098(5) 0.2509(3) 0.6617(3) 0.0253(13) Uani 1 1 d . . . . .
C02E C 0.1470(4) 0.0303(3) 0.1240(3) 0.0287(14) Uani 1 1 d . . . . .
H02E H 0.113264 -0.003503 0.080438 0.034 Uiso 1 1 calc R U . . .
C02F C 0.5779(4) 0.5487(3) 0.4414(3) 0.0255(13) Uani 1 1 d . . . . .
H02F H 0.573559 0.508197 0.462078 0.031 Uiso 1 1 calc R U . . .
C42 C 1.2209(4) 0.2515(4) 0.4318(3) 0.0355(16) Uani 1 1 d . . . . .
H42 H 1.289054 0.241733 0.430696 0.043 Uiso 1 1 calc R U . . .
C02H C 0.2474(5) -0.0339(4) -0.1398(3) 0.0341(16) Uani 1 1 d . . . . .
H02H H 0.233754 -0.060743 -0.188631 0.041 Uiso 1 1 calc R U . . .
C02I C 0.0696(5) 0.3698(4) 0.1578(3) 0.0292(14) Uani 1 1 d . . . . .
H02I H 0.106917 0.418334 0.159262 0.035 Uiso 1 1 calc R U . . .
C02J C 0.6114(4) 0.6021(3) 0.3412(3) 0.0241(13) Uani 1 1 d . . . . .
H02J H 0.630473 0.598163 0.294145 0.029 Uiso 1 1 calc R U . . .
C02K C -0.0410(5) 0.2272(4) 0.1519(4) 0.0398(17) Uani 1 1 d . . . . .
H02K H -0.078830 0.178776 0.150498 0.048 Uiso 1 1 calc R U . . .
C44 C 1.0792(4) 0.2915(3) 0.3802(3) 0.0289(14) Uani 1 1 d . . . . .
H44 H 1.050793 0.310501 0.344440 0.035 Uiso 1 1 calc R U . . .
C02M C 0.2294(5) 0.0685(4) -0.0451(3) 0.0395(17) Uani 1 1 d . . . . .
H02M H 0.202638 0.111279 -0.028552 0.047 Uiso 1 1 calc R U . . .
C02N C 0.0998(4) 0.0377(4) 0.1856(3) 0.0334(15) Uani 1 1 d . . . . .
H02N H 0.031307 0.008652 0.184708 0.040 Uiso 1 1 calc R U . . .
C02O C -0.0354(5) 0.3440(4) 0.1264(3) 0.0362(17) Uani 1 1 d . . . . .
H02O H -0.069565 0.375382 0.107169 0.043 Uiso 1 1 calc R U . . .
C02P C 0.5934(5) 0.6675(3) 0.3814(3) 0.0305(14) Uani 1 1 d . . . . .
H02P H 0.598529 0.708574 0.361388 0.037 Uiso 1 1 calc R U . . .
C02Q C 0.9068(4) 0.4774(4) 0.3359(3) 0.0308(15) Uani 1 1 d . . . . .
H02Q H 0.975683 0.507601 0.349854 0.037 Uiso 1 1 calc R U . . .
C02S C 0.3045(6) -0.0574(4) -0.0930(3) 0.0415(17) Uani 1 1 d . . . . .
H02S H 0.328769 -0.101363 -0.109033 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1016(5) -0.0809(4) 0.4703(4) 0.0434(7) Uani 1 1 d . . . . .
H17 H 0.047358 -0.102603 0.494294 0.052 Uiso 1 1 calc R U . . .
C02V C -0.0882(5) 0.2739(4) 0.1238(4) 0.0387(17) Uani 1 1 d . . . . .
H02V H -0.158786 0.256841 0.102163 0.046 Uiso 1 1 calc R U . . .
C29 C 0.7469(5) -0.0885(4) 0.2913(3) 0.0291(14) Uani 1 1 d . . . . .
C5 C 0.6560(5) 0.3250(3) 0.6687(3) 0.0351(16) Uani 1 1 d . . . . .
H5 H 0.660354 0.343249 0.627301 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1668(5) 0.0044(4) 0.4011(4) 0.0434(7) Uani 1 1 d . . . . .
H15 H 0.157930 0.042331 0.379120 0.052 Uiso 1 1 calc R U . . .
C02Z C 0.7893(5) 0.3030(4) -0.0343(3) 0.0419(18) Uani 1 1 d . . . . .
H02Z H 0.780750 0.251030 -0.049937 0.050 Uiso 1 1 calc R U . . .
C41 C 1.1616(5) 0.2372(4) 0.4853(3) 0.0424(18) Uani 1 1 d . . . . .
H41 H 1.189636 0.218970 0.521808 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6623(5) -0.1230(4) 0.2375(3) 0.0338(15) Uani 1 1 d . . . . .
H30 H 0.622952 -0.093654 0.219280 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1954(5) -0.1028(4) 0.4691(4) 0.0434(7) Uani 1 1 d . . . . .
H18 H 0.206755 -0.138443 0.493437 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6471(5) 0.2728(4) 0.7897(3) 0.0403(17) Uani 1 1 d . . . . .
H8 H 0.645177 0.254602 0.831158 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8025(5) -0.1333(4) 0.3159(4) 0.0431(18) Uani 1 1 d . . . . .
H34 H 0.860487 -0.111790 0.351725 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6957(6) 0.3721(4) 0.7350(4) 0.0478(19) Uani 1 1 d . . . . .
H6 H 0.727129 0.422402 0.738745 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6903(5) 0.3469(4) 0.7957(3) 0.0423(18) Uani 1 1 d . . . . .
H7 H 0.715796 0.379902 0.841324 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6356(6) -0.1988(4) 0.2108(4) 0.0431(18) Uani 1 1 d . . . . .
H31 H 0.578165 -0.221090 0.174702 0.052 Uiso 1 1 calc R U . . .
C038 C 0.8705(6) 0.3487(5) -0.0575(4) 0.058(3) Uani 1 1 d . . . . .
H038 H 0.915982 0.328257 -0.088909 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6917(6) -0.2419(4) 0.2363(4) 0.050(2) Uani 1 1 d . . . . .
H32 H 0.673455 -0.294011 0.217826 0.060 Uiso 1 1 calc R U . . .
C03A C 0.7347(6) 0.4074(4) 0.0333(4) 0.0435(18) Uani 1 1 d . . . . .
H03A H 0.688558 0.428363 0.063784 0.052 Uiso 1 1 calc R U . . .
C03B C 0.2088(5) 0.0288(4) -0.1168(3) 0.0415(18) Uani 1 1 d . . . . .
H03B H 0.168508 0.044790 -0.149761 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7745(6) -0.2095(4) 0.2887(5) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.813065 -0.239536 0.306536 0.066 Uiso 1 1 calc R U . . .
C03E C 0.8765(5) 0.2599(5) 0.6969(4) 0.0700(6) Uani 1 1 d D . . . .
H03C H 0.861580 0.293942 0.740340 0.084 Uiso 0.6 1 calc R U P A 1
H03D H 0.811523 0.221069 0.678406 0.084 Uiso 0.6 1 calc R U P A 1
H03E H 0.824499 0.217196 0.665873 0.084 Uiso 0.4 1 calc R U P A 2
H03F H 0.837346 0.293122 0.725914 0.084 Uiso 0.4 1 calc R U P A 2
C16 C 0.0869(5) -0.0282(4) 0.4371(4) 0.0434(7) Uani 1 1 d . . . . .
H16 H 0.022111 -0.013194 0.438174 0.052 Uiso 1 1 calc R U . . .
C03G C 0.8828(6) 0.4242(5) -0.0336(4) 0.059(3) Uani 1 1 d . . . . .
H03G H 0.937784 0.456177 -0.048380 0.071 Uiso 1 1 calc R U . . .
C03H C 0.8167(7) 0.4533(5) 0.0110(4) 0.060(2) Uani 1 1 d . . . . .
H03H H 0.826506 0.505337 0.027215 0.071 Uiso 1 1 calc R U . . .
C03K C 1.1238(8) 0.4384(8) -0.2002(6) 0.059(4) Uani 0.6 1 d D . P B 1
H03I H 1.127120 0.418760 -0.251969 0.071 Uiso 0.6 1 calc R U P B 1
H03J H 1.166897 0.489600 -0.186205 0.071 Uiso 0.6 1 calc R U P B 1
Cl5 Cl 0.9556(4) 0.2278(4) 0.7551(3) 0.0700(6) Uani 0.4 1 d D . P A 2
Cl6 Cl 0.9505(4) 0.3067(4) 0.6437(4) 0.0700(6) Uani 0.4 1 d D . P A 2
C51 C 1.067(2) 0.3776(19) -0.205(2) 0.085(15) Uiso 0.2 1 d D . P B 2
H51A H 1.020906 0.330903 -0.201689 0.102 Uiso 0.2 1 calc R U P B 2
H51B H 1.081083 0.370290 -0.255897 0.102 Uiso 0.2 1 calc R U P B 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'
Cl Cl 0.1484 0.1585 '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'
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
Cl2 Ir1 Cl1 83.61(4) . . ?
N1 Ir1 Cl1 87.85(12) . . ?
N1 Ir1 Cl2 96.99(13) . . ?
N1 Ir1 N3 171.55(17) . . ?
N3 Ir1 Cl1 98.95(13) . . ?
N3 Ir1 Cl2 88.78(13) . . ?
C1 Ir1 Cl1 89.39(15) . . ?
C1 Ir1 Cl2 172.48(15) . . ?
C1 Ir1 N1 79.9(2) . . ?
C1 Ir1 N3 95.04(19) . . ?
C26 Ir1 Cl1 171.37(15) . . ?
C26 Ir1 Cl2 87.79(15) . . ?
C26 Ir1 N1 93.98(19) . . ?
C26 Ir1 N3 80.04(19) . . ?
C26 Ir1 C1 99.2(2) . . ?
Cl2 Ir2 Cl1 83.51(4) . . ?
N5 Ir2 Cl1 98.70(13) . . ?
N5 Ir2 Cl2 92.02(12) . . ?
N7 Ir2 Cl1 85.72(13) . . ?
N7 Ir2 Cl2 96.17(12) . . ?
N7 Ir2 N5 171.10(17) . . ?
C00J Ir2 Cl1 172.49(16) . . ?
C00J Ir2 Cl2 89.24(15) . . ?
C00J Ir2 N5 79.6(2) . . ?
C00J Ir2 N7 97.0(2) . . ?
C00P Ir2 Cl1 89.60(15) . . ?
C00P Ir2 Cl2 172.08(15) . . ?
C00P Ir2 N5 92.9(2) . . ?
C00P Ir2 N7 79.4(2) . . ?
C00P Ir2 C00J 97.8(2) . . ?
Ir1 Cl1 Ir2 95.79(4) . . ?
Ir2 Cl2 Ir1 96.89(4) . . ?
C13 N1 Ir1 115.0(3) . . ?
C13 N1 C25 107.3(4) . . ?
C25 N1 Ir1 137.8(4) . . ?
C00H N5 Ir2 114.9(4) . . ?
C00H N5 C00R 107.7(4) . . ?
C00R N5 Ir2 136.0(4) . . ?
C014 N7 Ir2 114.7(3) . . ?
C014 N7 C015 107.1(4) . . ?
C015 N7 Ir2 138.2(4) . . ?
C38 N3 Ir1 114.2(4) . . ?
C38 N3 C50 108.4(4) . . ?
C50 N3 Ir1 137.0(3) . . ?
C13 N2 C20 106.9(4) . . ?
C13 N2 C14 128.9(5) . . ?
C20 N2 C14 124.1(5) . . ?
C014 N8 C01H 107.3(4) . . ?
C014 N8 C01S 128.0(4) . . ?
C01H N8 C01S 124.5(4) . . ?
N5 C00H C00I 116.8(5) . . ?
N5 C00H N6 109.9(5) . . ?
N6 C00H C00I 132.7(5) . . ?
C00J C00I C00H 112.4(5) . . ?
C01I C00I C00H 125.8(5) . . ?
C01I C00I C00J 121.7(5) . . ?
C00I C00J Ir2 115.5(4) . . ?
C010 C00J Ir2 127.5(4) . . ?
C010 C00J C00I 116.5(5) . . ?
C00H N6 C017 127.1(5) . . ?
C00H N6 C01J 108.6(4) . . ?
C01J N6 C017 124.3(4) . . ?
C38 N4 C39 125.3(5) . . ?
C45 N4 C38 106.9(4) . . ?
C45 N4 C39 127.8(4) . . ?
C2 C1 Ir1 128.6(4) . . ?
C2 C1 C12 115.9(5) . . ?
C12 C1 Ir1 115.1(4) . . ?
N1 C13 N2 111.2(5) . . ?
N1 C13 C12 117.8(5) . . ?
N2 C13 C12 130.8(5) . . ?
C20 C25 N1 108.1(5) . . ?
C24 C25 N1 131.0(5) . . ?
C24 C25 C20 120.9(5) . . ?
C00X C00P Ir2 115.9(4) . . ?
C01C C00P Ir2 127.1(4) . . ?
C01C C00P C00X 116.8(5) . . ?
N3 C38 N4 110.4(5) . . ?
N3 C38 C37 118.3(5) . . ?
N4 C38 C37 130.6(5) . . ?
N5 C00R C01J 107.5(5) . . ?
C01R C00R N5 131.5(5) . . ?
C01R C00R C01J 120.8(5) . . ?
C26 C37 C38 110.9(4) . . ?
C36 C37 C38 128.3(5) . . ?
C36 C37 C26 120.7(5) . . ?
C37 C26 Ir1 114.7(4) . . ?
C27 C26 Ir1 127.8(4) . . ?
C27 C26 C37 116.9(5) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 H2 118.7 . . ?
N4 C45 C50 106.8(5) . . ?
C46 C45 N4 131.7(5) . . ?
C46 C45 C50 121.4(5) . . ?
C1 C12 C13 111.1(5) . . ?
C11 C12 C1 121.5(5) . . ?
C11 C12 C13 127.4(5) . . ?
C00P C00X C014 110.6(5) . . ?
C01Q C00X C00P 122.1(5) . . ?
C01Q C00X C014 127.2(5) . . ?
N3 C50 C45 107.5(5) . . ?
C49 C50 N3 131.6(5) . . ?
C49 C50 C45 120.8(5) . . ?
C015 C00Z H00Z 121.7 . . ?
C015 C00Z C01E 116.7(5) . . ?
C01E C00Z H00Z 121.7 . . ?
C00J C010 H010 118.8 . . ?
C00J C010 C011 122.5(5) . . ?
C011 C010 H010 118.8 . . ?
C010 C011 C01N 121.1(5) . . ?
C01O C011 C010 118.6(5) . . ?
C01O C011 C01N 120.3(5) . . ?
C25 C20 N2 106.4(5) . . ?
C21 C20 N2 131.2(5) . . ?
C21 C20 C25 122.3(5) . . ?
C50 C49 H49 121.5 . . ?
C50 C49 C48 117.1(5) . . ?
C48 C49 H49 121.5 . . ?
N7 C014 N8 111.4(5) . . ?
N7 C014 C00X 117.1(5) . . ?
N8 C014 C00X 131.1(5) . . ?
C00Z C015 N7 131.6(5) . . ?
C00Z C015 C01H 120.7(5) . . ?
C01H C015 N7 107.7(4) . . ?
C01Y C017 N6 120.1(5) . . ?
C01Y C017 C02M 120.8(5) . . ?
C02M C017 N6 119.1(5) . . ?
C01C C018 C01P 119.3(5) . . ?
C01C C018 C01X 118.7(5) . . ?
C01X C018 C01P 121.9(5) . . ?
C25 C24 H24 121.7 . . ?
C23 C24 C25 116.7(5) . . ?
C23 C24 H24 121.7 . . ?
C40 C39 N4 119.4(5) . . ?
C40 C39 C44 121.3(5) . . ?
C44 C39 N4 119.3(5) . . ?
C00P C01C H01C 118.9 . . ?
C018 C01C C00P 122.1(5) . . ?
C018 C01C H01C 118.9 . . ?
C26 C27 H27 118.6 . . ?
C26 C27 C28 122.8(5) . . ?
C28 C27 H27 118.6 . . ?
C00Z C01E H01E 119.0 . . ?
C00Z C01E C02Q 121.9(5) . . ?
C02Q C01E H01E 119.0 . . ?
C2 C3 C10 119.5(5) . . ?
C2 C3 C4 121.2(5) . . ?
C10 C3 C4 119.3(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
N8 C01H C015 106.4(5) . . ?
C023 C01H N8 130.9(5) . . ?
C023 C01H C015 122.7(5) . . ?
C00I C01I H01I 119.9 . . ?
C01O C01I C00I 120.1(5) . . ?
C01O C01I H01I 119.9 . . ?
N6 C01J C00R 106.3(5) . . ?
N6 C01J C02E 131.5(5) . . ?
C02E C01J C00R 122.1(5) . . ?
C19 C14 N2 120.5(6) . . ?
C19 C14 C15 121.0(7) . . ?
C15 C14 N2 118.5(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(7) . . ?
C18 C19 H19 119.6 . . ?
C02Z C01N C011 120.5(6) . . ?
C03A C01N C011 121.3(6) . . ?
C03A C01N C02Z 118.2(6) . . ?
C011 C01O H01O 119.7 . . ?
C01I C01O C011 120.5(5) . . ?
C01I C01O H01O 119.7 . . ?
C027 C01P C018 121.1(5) . . ?
C027 C01P C02I 118.8(5) . . ?
C02I C01P C018 120.1(6) . . ?
C00X C01Q H01Q 120.4 . . ?
C00X C01Q C01X 119.2(5) . . ?
C01X C01Q H01Q 120.4 . . ?
C00R C01R H01R 121.3 . . ?
C02C C01R C00R 117.4(5) . . ?
C02C C01R H01R 121.3 . . ?
C02F C01S N8 118.9(5) . . ?
C02J C01S N8 120.5(5) . . ?
C02J C01S C02F 120.4(5) . . ?
C45 C46 H46 121.5 . . ?
C47 C46 C45 117.0(5) . . ?
C47 C46 H46 121.5 . . ?
C021 C01U H01U 119.8 . . ?
C021 C01U C02P 120.5(6) . . ?
C02P C01U H01U 119.8 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 119.9 . . ?
C49 C48 H48 119.0 . . ?
C47 C48 C49 122.0(6) . . ?
C47 C48 H48 119.0 . . ?
C018 C01X H01X 119.5 . . ?
C01Q C01X C018 121.1(5) . . ?
C01Q C01X H01X 119.5 . . ?
C017 C01Y H01Y 120.2 . . ?
C017 C01Y C02S 119.6(6) . . ?
C02S C01Y H01Y 120.2 . . ?
C3 C10 H10 120.2 . . ?
C11 C10 C3 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C20 C21 H21 121.5 . . ?
C20 C21 C22 117.1(6) . . ?
C22 C21 H21 121.5 . . ?
C01U C021 H021 119.9 . . ?
C01U C021 C02F 120.2(6) . . ?
C02F C021 H021 119.9 . . ?
C27 C28 C35 119.3(5) . . ?
C27 C28 C29 120.1(5) . . ?
C35 C28 C29 120.5(5) . . ?
C01H C023 H023 122.1 . . ?
C02Q C023 C01H 115.8(6) . . ?
C02Q C023 H023 122.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(6) . . ?
C41 C40 H40 120.1 . . ?
C24 C23 H23 118.9 . . ?
C24 C23 C22 122.2(6) . . ?
C22 C23 H23 118.9 . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C01P C027 H027 119.1 . . ?
C01P C027 C02K 121.8(6) . . ?
C02K C027 H027 119.1 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(6) . . ?
C44 C43 H43 120.2 . . ?
C36 C35 C28 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C28 C35 H35 120.0 . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C4 121.5(7) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(6) . . ?
C48 C47 H47 119.1 . . ?
C01R C02C H02C 119.3 . . ?
C01R C02C C02N 121.4(5) . . ?
C02N C02C H02C 119.3 . . ?
C9 C4 C3 121.2(6) . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 C9 117.6(6) . . ?
C01J C02E H02E 121.7 . . ?
C02N C02E C01J 116.5(5) . . ?
C02N C02E H02E 121.7 . . ?
C01S C02F H02F 120.3 . . ?
C021 C02F C01S 119.4(6) . . ?
C021 C02F H02F 120.3 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0(6) . . ?
C41 C42 H42 120.0 . . ?
C02S C02H H02H 119.7 . . ?
C02S C02H C03B 120.6(6) . . ?
C03B C02H H02H 119.7 . . ?
C01P C02I H02I 120.3 . . ?
C01P C02I C02O 119.4(6) . . ?
C02O C02I H02I 120.3 . . ?
C01S C02J H02J 120.5 . . ?
C02P C02J C01S 119.0(5) . . ?
C02P C02J H02J 120.5 . . ?
C027 C02K H02K 120.7 . . ?
C02V C02K C027 118.6(7) . . ?
C02V C02K H02K 120.7 . . ?
C39 C44 C43 119.2(6) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C017 C02M H02M 120.5 . . ?
C017 C02M C03B 119.0(6) . . ?
C03B C02M H02M 120.5 . . ?
C02C C02N H02N 119.1 . . ?
C02E C02N C02C 121.8(5) . . ?
C02E C02N H02N 119.1 . . ?
C02I C02O H02O 120.0 . . ?
C02V C02O C02I 120.0(6) . . ?
C02V C02O H02O 120.0 . . ?
C01U C02P H02P 119.8 . . ?
C02J C02P C01U 120.5(6) . . ?
C02J C02P H02P 119.8 . . ?
C01E C02Q H02Q 119.0 . . ?
C023 C02Q C01E 122.1(6) . . ?
C023 C02Q H02Q 119.0 . . ?
C01Y C02S H02S 119.9 . . ?
C02H C02S C01Y 120.2(6) . . ?
C02H C02S H02S 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(7) . . ?
C02K C02V H02V 119.3 . . ?
C02O C02V C02K 121.4(6) . . ?
C02O C02V H02V 119.3 . . ?
C30 C29 C28 119.4(5) . . ?
C34 C29 C28 123.1(6) . . ?
C34 C29 C30 117.5(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.6(7) . . ?
C16 C15 H15 121.2 . . ?
C01N C02Z H02Z 119.0 . . ?
C01N C02Z C038 122.0(8) . . ?
C038 C02Z H02Z 119.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(6) . . ?
C31 C30 H30 119.4 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C29 C34 H34 119.6 . . ?
C29 C34 C33 120.8(7) . . ?
C33 C34 H34 119.6 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.4(6) . . ?
C6 C7 H7 120.3 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
C02Z C038 H038 120.8 . . ?
C03G C038 C02Z 118.3(8) . . ?
C03G C038 H038 120.8 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C01N C03A H03A 120.0 . . ?
C01N C03A C03H 120.0(7) . . ?
C03H C03A H03A 120.0 . . ?
C02H C03B C02M 119.7(6) . . ?
C02H C03B H03B 120.2 . . ?
C02M C03B H03B 120.2 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(7) . . ?
C32 C33 H33 119.7 . . ?
Cl07 C03E H03C 108.2 . . ?
Cl07 C03E H03D 108.2 . . ?
Cl00 C03E Cl07 116.3(4) . . ?
Cl00 C03E H03C 108.2 . . ?
Cl00 C03E H03D 108.2 . . ?
H03C C03E H03D 107.4 . . ?
H03E C03E H03F 107.9 . . ?
Cl5 C03E H03E 109.1 . . ?
Cl5 C03E H03F 109.1 . . ?
Cl6 C03E H03E 109.1 . . ?
Cl6 C03E H03F 109.1 . . ?
Cl6 C03E Cl5 112.4(4) . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C038 C03G H03G 119.7 . . ?
C03H C03G C038 120.6(7) . . ?
C03H C03G H03G 119.7 . . ?
C03A C03H H03H 119.6 . . ?
C03G C03H C03A 120.9(8) . . ?
C03G C03H H03H 119.6 . . ?
Cl06 C03K H03I 107.8 . . ?
Cl06 C03K H03J 107.8 . . ?
Cl3 C03K Cl06 118.1(7) . . ?
Cl3 C03K H03I 107.8 . . ?
Cl3 C03K H03J 107.8 . . ?
H03I C03K H03J 107.1 . . ?
Cl06 C51 H51A 107.2 . . ?
Cl06 C51 H51B 107.2 . . ?
Cl3 C51 Cl06 120.4(16) . . ?
Cl3 C51 H51A 107.2 . . ?
Cl3 C51 H51B 107.2 . . ?
H51A C51 H51B 106.9 . . ?
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 Cl1 2.5122(12) . ?
Ir1 Cl2 2.4934(13) . ?
Ir1 N1 2.027(4) . ?
Ir1 N3 2.043(4) . ?
Ir1 C1 2.001(5) . ?
Ir1 C26 1.995(5) . ?
Ir2 Cl1 2.5173(13) . ?
Ir2 Cl2 2.4933(12) . ?
Ir2 N5 2.050(4) . ?
Ir2 N7 2.032(4) . ?
Ir2 C00J 2.002(5) . ?
Ir2 C00P 1.995(5) . ?
Cl06 C03K 1.699(9) . ?
Cl06 C51 1.666(17) . ?
Cl07 C03E 1.775(4) . ?
Cl00 C03E 1.699(6) . ?
N1 C13 1.324(7) . ?
N1 C25 1.396(7) . ?
N5 C00H 1.339(7) . ?
N5 C00R 1.402(7) . ?
N7 C014 1.324(7) . ?
N7 C015 1.407(7) . ?
N3 C38 1.320(7) . ?
N3 C50 1.391(7) . ?
Cl3 C03K 1.667(10) . ?
Cl3 C51 1.660(16) . ?
N2 C13 1.370(7) . ?
N2 C20 1.397(7) . ?
N2 C14 1.431(8) . ?
N8 C014 1.365(7) . ?
N8 C01H 1.396(7) . ?
N8 C01S 1.428(7) . ?
C00H C00I 1.443(7) . ?
C00H N6 1.364(7) . ?
C00I C00J 1.418(7) . ?
C00I C01I 1.393(7) . ?
C00J C010 1.398(8) . ?
N6 C017 1.452(7) . ?
N6 C01J 1.384(7) . ?
N4 C38 1.392(7) . ?
N4 C45 1.390(7) . ?
N4 C39 1.446(6) . ?
C1 C2 1.404(7) . ?
C1 C12 1.433(7) . ?
C13 C12 1.451(7) . ?
C25 C20 1.394(8) . ?
C25 C24 1.390(7) . ?
C00P C00X 1.414(8) . ?
C00P C01C 1.411(7) . ?
C38 C37 1.448(8) . ?
C00R C01J 1.402(8) . ?
C00R C01R 1.380(8) . ?
C37 C26 1.439(7) . ?
C37 C36 1.404(7) . ?
C26 C27 1.383(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(8) . ?
C45 C50 1.409(7) . ?
C45 C46 1.383(8) . ?
C12 C11 1.390(7) . ?
C00X C014 1.468(7) . ?
C00X C01Q 1.387(7) . ?
C50 C49 1.376(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.380(7) . ?
C00Z C01E 1.391(8) . ?
C010 H010 0.9500 . ?
C010 C011 1.406(8) . ?
C011 C01N 1.480(8) . ?
C011 C01O 1.403(8) . ?
C20 C21 1.380(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(8) . ?
C015 C01H 1.400(8) . ?
C017 C01Y 1.367(8) . ?
C017 C02M 1.390(8) . ?
C018 C01C 1.396(7) . ?
C018 C01P 1.484(7) . ?
C018 C01X 1.397(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(8) . ?
C39 C40 1.359(8) . ?
C39 C44 1.372(8) . ?
C01C H01C 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.388(7) . ?
C01E H01E 0.9500 . ?
C01E C02Q 1.396(8) . ?
C3 C10 1.403(8) . ?
C3 C4 1.485(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(8) . ?
C01H C023 1.395(8) . ?
C01I H01I 0.9500 . ?
C01I C01O 1.376(8) . ?
C01J C02E 1.390(8) . ?
C14 C19 1.363(9) . ?
C14 C15 1.374(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.361(9) . ?
C01N C02Z 1.390(9) . ?
C01N C03A 1.385(9) . ?
C01O H01O 0.9500 . ?
C01P C027 1.378(9) . ?
C01P C02I 1.404(8) . ?
C01Q H01Q 0.9500 . ?
C01Q C01X 1.394(8) . ?
C01R H01R 0.9500 . ?
C01R C02C 1.378(8) . ?
C01S C02F 1.400(8) . ?
C01S C02J 1.396(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(8) . ?
C01U H01U 0.9500 . ?
C01U C021 1.374(8) . ?
C01U C02P 1.391(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.375(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.367(8) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C02S 1.395(8) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.387(8) . ?
C021 H021 0.9500 . ?
C021 C02F 1.384(8) . ?
C28 C35 1.413(8) . ?
C28 C29 1.491(8) . ?
C023 H023 0.9500 . ?
C023 C02Q 1.368(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(9) . ?
C22 H22 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02K 1.393(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.383(9) . ?
C43 C44 1.398(8) . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C9 C4 1.402(8) . ?
C9 C8 1.370(8) . ?
C47 H47 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02N 1.408(8) . ?
C4 C5 1.394(8) . ?
C02E H02E 0.9500 . ?
C02E C02N 1.367(8) . ?
C02F H02F 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.376(9) . ?
C02H H02H 0.9500 . ?
C02H C02S 1.358(9) . ?
C02H C03B 1.385(9) . ?
C02I H02I 0.9500 . ?
C02I C02O 1.409(8) . ?
C02J H02J 0.9500 . ?
C02J C02P 1.381(8) . ?
C02K H02K 0.9500 . ?
C02K C02V 1.380(9) . ?
C44 H44 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C03B 1.396(9) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02V 1.366(10) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02S H02S 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(9) . ?
C17 C16 1.362(9) . ?
C02V H02V 0.9500 . ?
C29 C30 1.409(9) . ?
C29 C34 1.383(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(9) . ?
C02Z H02Z 0.9500 . ?
C02Z C038 1.399(9) . ?
C41 H41 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.381(9) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.389(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(10) . ?
C7 H7 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.369(10) . ?
C038 H038 0.9500 . ?
C038 C03G 1.381(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(10) . ?
C03A H03A 0.9500 . ?
C03A C03H 1.399(10) . ?
C03B H03B 0.9500 . ?
C33 H33 0.9500 . ?
C03E H03C 0.9900 . ?
C03E H03D 0.9900 . ?
C03E H03E 0.9900 . ?
C03E H03F 0.9900 . ?
C03E Cl5 1.787(4) . ?
C03E Cl6 1.735(7) . ?
C16 H16 0.9500 . ?
C03G H03G 0.9500 . ?
C03G C03H 1.365(11) . ?
C03H H03H 0.9500 . ?
C03K H03I 0.9900 . ?
C03K H03J 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C13 N2 177.4(3) . . . . ?
Ir1 N1 C13 C12 -7.2(6) . . . . ?
Ir1 N1 C25 C20 -178.1(4) . . . . ?
Ir1 N1 C25 C24 5.7(9) . . . . ?
Ir1 N3 C38 N4 -175.7(3) . . . . ?
Ir1 N3 C38 C37 -3.8(6) . . . . ?
Ir1 N3 C50 C45 173.0(4) . . . . ?
Ir1 N3 C50 C49 -3.0(9) . . . . ?
Ir1 C1 C2 C3 171.4(4) . . . . ?
Ir1 C1 C12 C13 8.3(6) . . . . ?
Ir1 C1 C12 C11 -173.5(4) . . . . ?
Ir1 C26 C27 C28 168.2(4) . . . . ?
Ir2 N5 C00H C00I 0.0(6) . . . . ?
Ir2 N5 C00H N6 -171.6(3) . . . . ?
Ir2 N5 C00R C01J 166.7(4) . . . . ?
Ir2 N5 C00R C01R -7.3(10) . . . . ?
Ir2 N7 C014 N8 175.9(3) . . . . ?
Ir2 N7 C014 C00X -10.4(6) . . . . ?
Ir2 N7 C015 C00Z 4.6(10) . . . . ?
Ir2 N7 C015 C01H -175.7(4) . . . . ?
Ir2 C00J C010 C011 171.1(4) . . . . ?
Ir2 C00P C00X C014 11.7(6) . . . . ?
Ir2 C00P C00X C01Q -172.3(5) . . . . ?
Ir2 C00P C01C C018 172.3(4) . . . . ?
N1 C13 C12 C1 -0.6(7) . . . . ?
N1 C13 C12 C11 -178.7(5) . . . . ?
N1 C25 C20 N2 -1.2(6) . . . . ?
N1 C25 C20 C21 179.3(5) . . . . ?
N1 C25 C24 C23 177.2(5) . . . . ?
N5 C00H C00I C00J -6.2(7) . . . . ?
N5 C00H C00I C01I 176.4(5) . . . . ?
N5 C00H N6 C017 -176.5(5) . . . . ?
N5 C00H N6 C01J 3.2(6) . . . . ?
N5 C00R C01J N6 0.3(6) . . . . ?
N5 C00R C01J C02E -175.9(5) . . . . ?
N5 C00R C01R C02C 172.8(6) . . . . ?
N7 C015 C01H N8 -1.3(6) . . . . ?
N7 C015 C01H C023 179.2(5) . . . . ?
N3 C38 C37 C26 -6.5(7) . . . . ?
N3 C38 C37 C36 177.6(5) . . . . ?
N3 C50 C49 C48 174.5(5) . . . . ?
N2 C13 C12 C1 173.7(5) . . . . ?
N2 C13 C12 C11 -4.4(10) . . . . ?
N2 C20 C21 C22 -176.7(6) . . . . ?
N2 C14 C19 C18 -179.9(6) . . . . ?
N2 C14 C15 C16 178.2(6) . . . . ?
N8 C01H C023 C02Q -176.3(6) . . . . ?
N8 C01S C02F C021 177.0(5) . . . . ?
N8 C01S C02J C02P -177.5(5) . . . . ?
C00H N5 C00R C01J 1.6(6) . . . . ?
C00H N5 C00R C01R -172.4(6) . . . . ?
C00H C00I C00J Ir2 9.8(6) . . . . ?
C00H C00I C00J C010 -177.4(5) . . . . ?
C00H C00I C01I C01O 177.9(5) . . . . ?
C00H N6 C017 C01Y 87.1(8) . . . . ?
C00H N6 C017 C02M -93.2(7) . . . . ?
C00H N6 C01J C00R -2.1(6) . . . . ?
C00H N6 C01J C02E 173.6(6) . . . . ?
C00I C00H N6 C017 13.8(10) . . . . ?
C00I C00H N6 C01J -166.5(6) . . . . ?
C00I C00J C010 C011 -0.8(8) . . . . ?
C00I C01I C01O C011 -1.0(9) . . . . ?
C00J C00I C01I C01O 0.8(9) . . . . ?
C00J C010 C011 C01N -177.8(5) . . . . ?
C00J C010 C011 C01O 0.5(8) . . . . ?
N6 C00H C00I C00J 162.9(6) . . . . ?
N6 C00H C00I C01I -14.4(10) . . . . ?
N6 C017 C01Y C02S 178.9(6) . . . . ?
N6 C017 C02M C03B 179.7(6) . . . . ?
N6 C01J C02E C02N -173.5(6) . . . . ?
N4 C38 C37 C26 163.5(5) . . . . ?
N4 C38 C37 C36 -12.4(10) . . . . ?
N4 C45 C50 N3 0.1(6) . . . . ?
N4 C45 C50 C49 176.7(5) . . . . ?
N4 C45 C46 C47 -174.8(6) . . . . ?
N4 C39 C40 C41 174.7(6) . . . . ?
N4 C39 C44 C43 -175.3(5) . . . . ?
C1 C2 C3 C10 2.2(8) . . . . ?
C1 C2 C3 C4 -175.7(5) . . . . ?
C1 C12 C11 C10 0.1(8) . . . . ?
C13 N1 C25 C20 2.6(6) . . . . ?
C13 N1 C25 C24 -173.5(6) . . . . ?
C13 N2 C20 C25 -0.7(6) . . . . ?
C13 N2 C20 C21 178.8(6) . . . . ?
C13 N2 C14 C19 -85.9(9) . . . . ?
C13 N2 C14 C15 93.5(8) . . . . ?
C13 C12 C11 C10 178.0(5) . . . . ?
C25 N1 C13 N2 -3.2(6) . . . . ?
C25 N1 C13 C12 172.3(5) . . . . ?
C25 C20 C21 C22 2.7(9) . . . . ?
C25 C24 C23 C22 2.3(9) . . . . ?
C00P C00X C014 N7 -0.7(7) . . . . ?
C00P C00X C014 N8 171.6(5) . . . . ?
C00P C00X C01Q C01X -1.2(9) . . . . ?
C38 N3 C50 C45 0.9(6) . . . . ?
C38 N3 C50 C49 -175.1(6) . . . . ?
C38 N4 C45 C50 -1.1(6) . . . . ?
C38 N4 C45 C46 175.1(6) . . . . ?
C38 N4 C39 C40 -85.9(7) . . . . ?
C38 N4 C39 C44 91.2(7) . . . . ?
C38 C37 C26 Ir1 14.0(6) . . . . ?
C38 C37 C26 C27 -174.6(5) . . . . ?
C38 C37 C36 C35 175.3(5) . . . . ?
C00R N5 C00H C00I 168.6(5) . . . . ?
C00R N5 C00H N6 -3.0(6) . . . . ?
C00R C01J C02E C02N 1.7(9) . . . . ?
C00R C01R C02C C02N 1.6(9) . . . . ?
C37 C26 C27 C28 -1.9(8) . . . . ?
C37 C36 C35 C28 -1.0(8) . . . . ?
C26 C37 C36 C35 -0.2(8) . . . . ?
C26 C27 C28 C35 0.8(8) . . . . ?
C26 C27 C28 C29 -176.9(5) . . . . ?
C2 C1 C12 C13 -177.9(5) . . . . ?
C2 C1 C12 C11 0.4(8) . . . . ?
C2 C3 C10 C11 -1.7(9) . . . . ?
C2 C3 C4 C9 -142.8(6) . . . . ?
C2 C3 C4 C5 39.5(8) . . . . ?
C45 N4 C38 N3 1.7(6) . . . . ?
C45 N4 C38 C37 -168.9(6) . . . . ?
C45 N4 C39 C40 91.7(8) . . . . ?
C45 N4 C39 C44 -91.3(7) . . . . ?
C45 C50 C49 C48 -1.1(8) . . . . ?
C45 C46 C47 C48 -0.8(9) . . . . ?
C12 C1 C2 C3 -1.5(8) . . . . ?
C12 C11 C10 C3 0.6(9) . . . . ?
C00X C00P C01C C018 -2.4(8) . . . . ?
C00X C01Q C01X C018 -1.5(9) . . . . ?
C50 N3 C38 N4 -1.7(6) . . . . ?
C50 N3 C38 C37 170.3(5) . . . . ?
C50 C45 C46 C47 0.9(9) . . . . ?
C50 C49 C48 C47 1.2(9) . . . . ?
C00Z C015 C01H N8 178.5(5) . . . . ?
C00Z C015 C01H C023 -1.0(9) . . . . ?
C00Z C01E C02Q C023 0.0(10) . . . . ?
C010 C011 C01N C02Z 137.5(6) . . . . ?
C010 C011 C01N C03A -42.3(8) . . . . ?
C010 C011 C01O C01I 0.4(9) . . . . ?
C011 C01N C02Z C038 179.8(6) . . . . ?
C011 C01N C03A C03H 179.3(6) . . . . ?
C20 N2 C13 N1 2.5(6) . . . . ?
C20 N2 C13 C12 -172.2(5) . . . . ?
C20 N2 C14 C19 92.1(8) . . . . ?
C20 N2 C14 C15 -88.5(8) . . . . ?
C20 C25 C24 C23 1.4(8) . . . . ?
C20 C21 C22 C23 1.1(9) . . . . ?
C49 C48 C47 C46 -0.2(10) . . . . ?
C014 N7 C015 C00Z -177.3(6) . . . . ?
C014 N7 C015 C01H 2.5(6) . . . . ?
C014 N8 C01H C015 -0.3(6) . . . . ?
C014 N8 C01H C023 179.1(6) . . . . ?
C014 N8 C01S C02F 80.0(7) . . . . ?
C014 N8 C01S C02J -105.2(7) . . . . ?
C014 C00X C01Q C01X 174.1(6) . . . . ?
C015 N7 C014 N8 -2.7(6) . . . . ?
C015 N7 C014 C00X 171.0(5) . . . . ?
C015 C00Z C01E C02Q 2.2(8) . . . . ?
C015 C01H C023 C02Q 3.0(9) . . . . ?
C017 N6 C01J C00R 177.6(5) . . . . ?
C017 N6 C01J C02E -6.7(10) . . . . ?
C017 C01Y C02S C02H 2.1(10) . . . . ?
C017 C02M C03B C02H 0.8(10) . . . . ?
C018 C01P C027 C02K -179.1(6) . . . . ?
C018 C01P C02I C02O 178.7(5) . . . . ?
C24 C25 C20 N2 175.5(5) . . . . ?
C24 C25 C20 C21 -4.0(9) . . . . ?
C24 C23 C22 C21 -3.6(9) . . . . ?
C39 N4 C38 N3 179.7(5) . . . . ?
C39 N4 C38 C37 9.1(9) . . . . ?
C39 N4 C45 C50 -179.0(5) . . . . ?
C39 N4 C45 C46 -2.9(10) . . . . ?
C39 C40 C41 C42 0.5(11) . . . . ?
C01C C00P C00X C014 -172.9(5) . . . . ?
C01C C00P C00X C01Q 3.1(8) . . . . ?
C01C C018 C01P C027 39.3(8) . . . . ?
C01C C018 C01P C02I -138.1(6) . . . . ?
C01C C018 C01X C01Q 2.1(9) . . . . ?
C27 C28 C35 C36 0.7(8) . . . . ?
C27 C28 C29 C30 43.8(8) . . . . ?
C27 C28 C29 C34 -136.0(6) . . . . ?
C01E C00Z C015 N7 178.1(5) . . . . ?
C01E C00Z C015 C01H -1.6(8) . . . . ?
C3 C4 C5 C6 176.5(6) . . . . ?
C01H N8 C014 N7 1.9(6) . . . . ?
C01H N8 C014 C00X -170.7(6) . . . . ?
C01H N8 C01S C02F -93.3(7) . . . . ?
C01H N8 C01S C02J 81.4(7) . . . . ?
C01H C023 C02Q C01E -2.5(9) . . . . ?
C01I C00I C00J Ir2 -172.7(4) . . . . ?
C01I C00I C00J C010 0.1(8) . . . . ?
C01J N6 C017 C01Y -92.6(7) . . . . ?
C01J N6 C017 C02M 87.2(7) . . . . ?
C01J C00R C01R C02C -0.5(8) . . . . ?
C01J C02E C02N C02C -0.6(10) . . . . ?
C14 N2 C13 N1 -179.3(5) . . . . ?
C14 N2 C13 C12 6.1(10) . . . . ?
C14 N2 C20 C25 -179.1(5) . . . . ?
C14 N2 C20 C21 0.4(10) . . . . ?
C14 C19 C18 C17 1.5(11) . . . . ?
C14 C15 C16 C17 2.0(11) . . . . ?
C19 C14 C15 C16 -2.4(11) . . . . ?
C01N C011 C01O C01I 178.7(5) . . . . ?
C01N C02Z C038 C03G 0.9(10) . . . . ?
C01N C03A C03H C03G 1.0(11) . . . . ?
C01O C011 C01N C02Z -40.7(8) . . . . ?
C01O C011 C01N C03A 139.4(6) . . . . ?
C01P C018 C01C C00P -178.1(5) . . . . ?
C01P C018 C01X C01Q -179.9(6) . . . . ?
C01P C027 C02K C02V 1.6(10) . . . . ?
C01P C02I C02O C02V -0.7(9) . . . . ?
C01Q C00X C014 N7 -176.4(6) . . . . ?
C01Q C00X C014 N8 -4.1(10) . . . . ?
C01R C00R C01J N6 175.1(5) . . . . ?
C01R C00R C01J C02E -1.2(9) . . . . ?
C01R C02C C02N C02E -1.0(10) . . . . ?
C01S N8 C014 N7 -172.3(5) . . . . ?
C01S N8 C014 C00X 15.1(10) . . . . ?
C01S N8 C01H C015 174.2(5) . . . . ?
C01S N8 C01H C023 -6.4(10) . . . . ?
C01S C02J C02P C01U 1.4(8) . . . . ?
C46 C45 C50 N3 -176.5(5) . . . . ?
C46 C45 C50 C49 0.1(9) . . . . ?
C01U C021 C02F C01S -0.2(8) . . . . ?
C36 C37 C26 Ir1 -169.7(4) . . . . ?
C36 C37 C26 C27 1.6(8) . . . . ?
C01X C018 C01C C00P -0.1(8) . . . . ?
C01X C018 C01P C027 -138.6(6) . . . . ?
C01X C018 C01P C02I 43.9(8) . . . . ?
C01Y C017 C02M C03B -0.6(10) . . . . ?
C10 C3 C4 C9 39.3(8) . . . . ?
C10 C3 C4 C5 -138.4(6) . . . . ?
C021 C01U C02P C02J 0.8(9) . . . . ?
C28 C29 C30 C31 -179.3(6) . . . . ?
C28 C29 C34 C33 179.1(6) . . . . ?
C40 C39 C44 C43 1.7(9) . . . . ?
C027 C01P C02I C02O 1.2(9) . . . . ?
C027 C02K C02V C02O -1.0(10) . . . . ?
C43 C42 C41 C40 1.9(11) . . . . ?
C35 C28 C29 C30 -133.8(6) . . . . ?
C35 C28 C29 C34 46.4(8) . . . . ?
C9 C4 C5 C6 -1.3(10) . . . . ?
C9 C8 C7 C6 -2.2(11) . . . . ?
C4 C3 C10 C11 176.3(5) . . . . ?
C4 C9 C8 C7 0.7(10) . . . . ?
C4 C5 C6 C7 -0.1(11) . . . . ?
C02F C01S C02J C02P -2.9(8) . . . . ?
C42 C43 C44 C39 0.8(9) . . . . ?
C02I C01P C027 C02K -1.7(10) . . . . ?
C02I C02O C02V C02K 0.6(10) . . . . ?
C02J C01S C02F C021 2.3(8) . . . . ?
C44 C39 C40 C41 -2.3(10) . . . . ?
C44 C43 C42 C41 -2.5(10) . . . . ?
C02M C017 C01Y C02S -0.9(10) . . . . ?
C02P C01U C021 C02F -1.4(9) . . . . ?
C02S C02H C03B C02M 0.4(10) . . . . ?
C29 C28 C35 C36 178.4(5) . . . . ?
C29 C30 C31 C32 -0.2(10) . . . . ?
C29 C34 C33 C32 0.7(11) . . . . ?
C5 C6 C7 C8 1.9(11) . . . . ?
C15 C14 C19 C18 0.7(12) . . . . ?
C02Z C01N C03A C03H -0.6(9) . . . . ?
C02Z C038 C03G C03H -0.5(11) . . . . ?
C30 C29 C34 C33 -0.7(10) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C18 C17 C16 C15 0.1(12) . . . . ?
C8 C9 C4 C3 -176.8(6) . . . . ?
C8 C9 C4 C5 1.0(10) . . . . ?
C34 C29 C30 C31 0.5(9) . . . . ?
C31 C32 C33 C34 -0.4(11) . . . . ?
C038 C03G C03H C03A -0.4(11) . . . . ?
C03A C01N C02Z C038 -0.3(9) . . . . ?
C03B C02H C02S C01Y -1.9(10) . . . . ?
C16 C17 C18 C19 -1.9(11) . . . . ?
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 -0.922 -0.922 0.000 680.6 208.8 ?
2 0.200 0.408 0.500 7.3 0.8 ?
3 0.800 0.592 0.500 7.3 0.9 ?
