#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708602.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_7708602
loop_
_publ_author_name
'Bezzubov, Stanislav'
'Ermolov, Kirill'
'Gorbunov, Alexander'
'Kalle, Paulina'
'Lentin, Ivan'
'Latyshev, Gennadij'
'Kovalev, Vladimir'
'Vatsouro, Ivan'
_publ_section_title
;
 Inherently dinuclear iridium(III) meso architectures accessed by
 cyclometalation of calix[4]arene-based bis(aryltriazoles)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03579G
_journal_year                    2021
_chemical_formula_moiety
'C160 H184 Ir2 N16 O8, 2(Cl), 3.7(H2 O), 5.4(C2 H6 O)'
_chemical_formula_sum            'C170.8 H223.8 Cl2 Ir2 N16 O17.1'
_chemical_formula_weight         3229.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.3502(10)
_cell_length_b                   18.8077(8)
_cell_length_c                   20.2321(7)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.33
_cell_volume                     9054.9(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'PHOTON III area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'mixed mode'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.1404
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78627
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.040
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         2.025
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1101 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.7175. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       plate
_exptl_crystal_F_000             3371
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, C2H5OH, H2O'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15966
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8695
_reflns_number_total             15966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03579g2.cif
_cod_data_source_block           v860de
_cod_original_formula_sum        'C170.80 H223.80 Cl2 Ir2 N16 O17.10'
_cod_database_code               7708602
_shelx_shelxl_version_number     2014/7
_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   0.985
_shelx_estimated_absorpt_t_min   0.835
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1A-C19
 2.55 with sigma of 0.02
 C16-C17
 2.55 with sigma of 0.02
 C18-C1A
 2.55 with sigma of 0.02
 O02P-C02I
 1.46 with sigma of 0.02
 C3-C1AA
 1.54 with sigma of 0.02
 C02S-C02I
 1.54 with sigma of 0.02
 O3-C1AA
 1.46 with sigma of 0.02
 O3-C3
 2.5 with sigma of 0.02
 C1E-C6
 2.55 with sigma of 0.02
 O004-C5 \\sim O004-C0
 with sigma of 0.02
 N00D-C7 \\sim N00D-C4
 with sigma of 0.02
 C5-C4 \\sim C7-C0
 with sigma of 0.02
 O003-C8 \\sim O003-C12
 with sigma of 0.02
 C9-C10 \\sim C14-C13
 with sigma of 0.02
 C9-C12 \\sim C8-C13
 with sigma of 0.02
 C9-C14 \\sim C13-C10
 with sigma of 0.02
 C18-C01P \\sim C15-C01P \\sim C19-C01P \\sim C16-C01P \\sim C17-C01P \\sim
C1A-C01P
 with sigma of 0.02
 C22-C028 \\sim C1D-C028 \\sim C21-C028 \\sim C1C-C028 \\sim C1B-C028 \\sim
C20-C028
 with sigma of 0.02
 C24-C026 \\sim C6A-C026 \\sim C25-C026 \\sim C1E-C026 \\sim C23-C026 \\sim
C6-C026
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C10) = Uanis(C13) = Uanis(C9) = Uanis(C8) = Uanis(C12)
Uanis(C18) = Uanis(C15) = Uanis(C19) = Uanis(C16) = Uanis(C17) = Uanis(C1A)
Uanis(C1D) = Uanis(C22) = Uanis(C20) = Uanis(C1B) = Uanis(C1C) = Uanis(C21)
Uanis(O1) = Uanis(C0AA) = Uanis(C11)
Uanis(O3) = Uanis(C1AA) = Uanis(C3)
Uanis(C02S) = Uanis(C02I) = Uanis(O02P)
Uanis(C4) = Uanis(C7)
Uanis(C25) = Uanis(C1E) = Uanis(C23) = Uanis(C6) = Uanis(C24) = Uanis(C6A)
4. Others
 Fixed Sof: C0(0.75) H0A(0.75) H0B(0.75) O01Z(0.85) H01R(0.85) H01S(0.85)
 C4(0.25) H4A(0.25) H4B(0.25) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C10(0.65)
 H10A(0.65) H10B(0.65) H10C(0.65) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 C8(0.65) H8A(0.65) H8B(0.65) C02I(0.85) H02S(0.85) H02T(0.85) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C9(0.35) H9A(0.35) H9B(0.35) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) O02P(0.85) H02U(0.85) C21(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C02S(0.85) H02V(0.85)
 H02W(0.85) H02X(0.85) O1(0.45) H1(0.45) C0AA(0.45) H0AA(0.45) H0AB(0.45)
 C11(0.45) H11A(0.45) H11B(0.45) H11C(0.45) C1AA(0.4) H1AD(0.4) H1AE(0.4)
 O3(0.4) H3(0.4) C3(0.4) H3A(0.4) H3B(0.4) H3C(0.4) C5(0.25) H5A(0.25)
 H5B(0.25) C7(0.75) H7A(0.75) H7B(0.75) C12(0.35) H12A(0.35) H12B(0.35)
 C13(0.65) H13A(0.65) H13B(0.65) C14(0.35) H14A(0.35) H14B(0.35) H14C(0.35)
 C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
 C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
 C6(0.6) H6A(0.6) H6B(0.6) H6C(0.6) C1E(0.6) H1EA(0.6) H1EB(0.6) H1EC(0.6)
 C6A(0.6) H6AA(0.6) H6AB(0.6) H6AC(0.6) C25(0.4) H25A(0.4) H25B(0.4) H25C(0.4)
 C24(0.4) H24A(0.4) H24B(0.4) H24C(0.4) C23(0.4) H23A(0.4) H23B(0.4) H23C(0.4)
5.a Riding coordinates:
 O00J(H00G,H00H), O012(H012), O01Z(H01R,H01S), O02P(H02U), O1(H1), O3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00N(H00C,H00D), C00R(H00E,H00F), C019(H01A,H01B), C01A(H01C,
 H01D), C01R(H01H,H01L), C0(H0A,H0B), C4(H4A,H4B), C029(H02A,H02B), C02A(H02C,
 H02D), C02B(H02N,H02O), C8(H8A,H8B), C02I(H02S,H02T), C9(H9A,H9B), C0AA(H0AA,
 H0AB), C1AA(H1AD,H1AE), C5(H5A,H5B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,
 H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C010(H010), C011(H011),
 C013(H013), C015(H015), C017(H017), C01B(H01E), C01D(H01F), C01G(H01G),
 C01I(H01I), C01J(H01J), C01K(H01K), C01N(H01N), C01Q(H01Q), C01U(H01U),
 C01V(H01V), C01W(H01W), C020(H020), C021(H021), C023(H023), C024(H024),
 C025(H025), C027(H027)
5.d Idealised Me refined as rotating group:
 C01T(H01M,H01O,H01P), C17(H17A,H17B,H17C), C02D(H02E,H02F,H02G), C02E(H02H,
 H02I,H02J), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C),
 C02K(H02K,H02L,H02M), C02L(H02P,H02Q,H02R), C16(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C02S(H02V,H02W,H02X), C11(H11A,H11B,H11C), C3(H3A,
 H3B,H3C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C6(H6A,H6B,H6C), C1E(H1EA,H1EB,H1EC), C6A(H6AA,H6AB,H6AC), C25(H25A,
 H25B,H25C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.46357(2) 0.67503(2) 0.62923(2) 0.03653(13) Uani 1 1 d . . . . .
Cl02 Cl 0.70407(15) 1.15132(19) 0.68282(15) 0.0972(10) Uani 1 1 d . . . . .
O003 O 0.7277(2) 0.5394(3) 0.5874(3) 0.0445(14) Uani 1 1 d D . . . .
O004 O 0.7852(2) 0.4678(3) 0.4559(3) 0.0464(15) Uani 1 1 d D . . . .
O005 O 0.7304(2) 0.7054(3) 0.6109(3) 0.0395(14) Uani 1 1 d . . . . .
N2 N 0.6072(3) 0.3793(4) 0.3615(3) 0.0378(17) Uani 1 1 d . . . . .
N3 N 0.4224(3) 0.7668(4) 0.5829(4) 0.0436(18) Uani 1 1 d . . . . .
O008 O 0.8117(2) 0.6364(3) 0.5008(3) 0.0474(15) Uani 1 1 d . . . . .
N009 N 0.5690(3) 0.7302(4) 0.5871(3) 0.0395(17) Uani 1 1 d . . . . .
N1 N 0.5384(3) 0.7229(3) 0.6325(3) 0.0382(16) Uani 1 1 d . . . . .
N00B N 0.6142(3) 0.7661(3) 0.6187(4) 0.0393(17) Uani 1 1 d . . . . .
N4 N 0.4434(3) 0.6489(4) 0.5243(3) 0.0370(17) Uani 1 1 d . . . . .
N00D N 0.6862(3) 0.4159(5) 0.3538(4) 0.050(2) Uani 1 1 d D . . . .
N00E N 0.6601(3) 0.3603(4) 0.3745(3) 0.0469(19) Uani 1 1 d . . . . .
C00F C 0.5628(3) 0.7531(4) 0.6924(4) 0.036(2) Uani 1 1 d . . . . .
C00G C 0.8313(4) 0.7127(4) 0.6553(4) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.5023(3) 0.4170(4) 0.3296(4) 0.036(2) Uani 1 1 d . . . . .
C00I C 0.7149(3) 0.7783(4) 0.6164(5) 0.046(2) Uani 1 1 d . . . . .
H00A H 0.7404 0.8091 0.5967 0.055 Uiso 1 1 calc R . . . .
H00B H 0.7193 0.7910 0.6647 0.055 Uiso 1 1 calc R . . . .
O00J O 0.6938(3) 0.9181(4) 0.7285(4) 0.087(2) Uani 1 1 d . . . A 2
H00G H 0.6719 0.9389 0.6944 0.130 Uiso 1 1 d R . . A 2
H00H H 0.7287 0.9244 0.7260 0.130 Uiso 1 1 d R . . A 2
C1 C 0.4796(3) 0.7101(4) 0.7248(4) 0.043(2) Uani 1 1 d . . . . .
C00L C 0.7782(3) 0.6869(4) 0.6592(4) 0.037(2) Uani 1 1 d . . . . .
C00M C 0.7303(3) 0.4940(5) 0.6414(4) 0.039(2) Uani 1 1 d . . . . .
C00N C 0.6547(3) 0.7913(5) 0.5798(5) 0.046(2) Uani 1 1 d . . . . .
H00C H 0.6490 0.8429 0.5711 0.056 Uiso 1 1 calc R . . . .
H00D H 0.6477 0.7667 0.5355 0.056 Uiso 1 1 calc R . . . .
C00O C 0.7246(3) 0.5226(4) 0.7028(4) 0.040(2) Uani 1 1 d . . . . .
C00P C 0.8833(3) 0.7139(5) 0.5600(4) 0.044(2) Uani 1 1 d . . . . .
C00Q C 0.3963(4) 0.7600(5) 0.5182(4) 0.042(2) Uani 1 1 d . . . . .
C00R C 0.8405(4) 0.7523(5) 0.5924(4) 0.050(2) Uani 1 1 d . . . . .
H00E H 0.8044 0.7560 0.5592 0.059 Uiso 1 1 calc R . . . .
H00F H 0.8540 0.8011 0.6052 0.059 Uiso 1 1 calc R . . . .
C00S C 0.4059(3) 0.6939(4) 0.4861(4) 0.037(2) Uani 1 1 d . . . . .
C00T C 0.4591(3) 0.5921(4) 0.4955(4) 0.041(2) Uani 1 1 d . . . . .
H00T H 0.4860 0.5615 0.5225 0.049 Uiso 1 1 calc R . . . .
C00U C 0.7450(3) 0.3787(5) 0.6908(4) 0.041(2) Uani 1 1 d . . . . .
H00U H 0.7512 0.3293 0.6863 0.049 Uiso 1 1 calc R . . . .
C00V C 0.7391(3) 0.4047(5) 0.7533(4) 0.040(2) Uani 1 1 d . . . . .
C00W C 0.4391(4) 0.5737(5) 0.4285(4) 0.044(2) Uani 1 1 d . . . . .
H00W H 0.4532 0.5333 0.4093 0.053 Uiso 1 1 calc R . . . .
C00X C 0.4277(4) 0.4980(5) 0.2764(4) 0.048(2) Uani 1 1 d . . . . .
H00X H 0.3887 0.5074 0.2618 0.057 Uiso 1 1 calc R . . . .
C00Y C 0.9079(3) 0.6137(5) 0.4956(4) 0.039(2) Uani 1 1 d . . . . .
C00Z C 0.7419(3) 0.4225(5) 0.6345(4) 0.041(2) Uani 1 1 d . . . . .
C010 C 0.3819(3) 0.6769(5) 0.4187(4) 0.044(2) Uani 1 1 d . . . . .
H010 H 0.3544 0.7074 0.3928 0.053 Uiso 1 1 calc R . . . .
C011 C 0.7295(3) 0.4760(5) 0.7581(4) 0.040(2) Uani 1 1 d . . . . .
H011 H 0.7261 0.4948 0.8006 0.048 Uiso 1 1 calc R . . . .
O012 O 0.6385(4) 1.0153(5) 0.6309(4) 0.113(3) Uani 1 1 d . . . . .
H012 H 0.6534 1.0523 0.6499 0.170 Uiso 1 1 d R . . . .
C013 C 0.8175(4) 0.6320(5) 0.7638(4) 0.047(2) Uani 1 1 d . . . . .
H013 H 0.8135 0.6018 0.8001 0.056 Uiso 1 1 calc R . . . .
C014 C 0.8278(3) 0.4598(5) 0.5141(4) 0.040(2) Uani 1 1 d . . . . .
C015 C 0.9208(3) 0.4809(5) 0.5748(4) 0.043(2) Uani 1 1 d . . . . .
H015 H 0.9563 0.5030 0.5777 0.051 Uiso 1 1 calc R . . . .
C016 C 0.5320(3) 0.7471(4) 0.7471(4) 0.041(2) Uani 1 1 d . . . . .
C017 C 0.9631(3) 0.6363(5) 0.5119(4) 0.044(2) Uani 1 1 d . . . . .
H017 H 0.9907 0.6087 0.4967 0.052 Uiso 1 1 calc R . . . .
C018 C 0.8689(3) 0.6632(5) 0.7659(4) 0.044(2) Uani 1 1 d . . . . .
C019 C 0.7169(3) 0.6022(4) 0.7112(4) 0.044(2) Uani 1 1 d . . . . .
H01A H 0.7050 0.6112 0.7543 0.053 Uiso 1 1 calc R . . . .
H01B H 0.6870 0.6198 0.6739 0.053 Uiso 1 1 calc R . . . .
C01A C 0.7573(3) 0.3959(5) 0.5700(4) 0.044(2) Uani 1 1 d . . . . .
H01C H 0.7558 0.3433 0.5686 0.053 Uiso 1 1 calc R . . . .
H01D H 0.7301 0.4144 0.5302 0.053 Uiso 1 1 calc R . . . .
C01B C 0.4201(4) 0.8290(5) 0.6143(5) 0.052(2) Uani 1 1 d . . . . .
H01E H 0.4387 0.8329 0.6604 0.063 Uiso 1 1 calc R . . . .
C01C C 0.8796(3) 0.4917(4) 0.5173(4) 0.038(2) Uani 1 1 d . . . . .
C01D C 0.3980(4) 0.6163(5) 0.3903(4) 0.044(2) Uani 1 1 d . . . . .
H01F H 0.3811 0.6037 0.3451 0.052 Uiso 1 1 calc R . . . .
C01E C 0.8158(3) 0.4209(4) 0.5677(4) 0.038(2) Uani 1 1 d . . . . .
C01F C 0.5980(4) 0.4456(5) 0.3340(4) 0.040(2) Uani 1 1 d . . . . .
C01G C 0.6128(4) 0.7818(5) 0.6846(4) 0.047(2) Uani 1 1 d . . . . .
H01G H 0.6400 0.8067 0.7171 0.057 Uiso 1 1 calc R . . . .
C01H C 0.5406(3) 0.4686(5) 0.3157(4) 0.042(2) Uani 1 1 d . . . . .
C01I C 0.8756(4) 0.7017(5) 0.7095(4) 0.045(2) Uani 1 1 d . . . . .
H01I H 0.9114 0.7208 0.7082 0.055 Uiso 1 1 calc R . . . .
C01J C 0.4481(4) 0.7020(4) 0.7740(4) 0.045(2) Uani 1 1 d . . . . .
H01J H 0.4128 0.6785 0.7623 0.054 Uiso 1 1 calc R . . . .
C01K C 0.8595(4) 0.4109(4) 0.6235(4) 0.044(2) Uani 1 1 d . . . . .
H01K H 0.8524 0.3832 0.6601 0.052 Uiso 1 1 calc R . . . .
C01L C 0.8676(3) 0.6554(5) 0.5179(4) 0.042(2) Uani 1 1 d . . . . .
C01M C 0.7424(4) 0.3531(5) 0.8128(5) 0.054(3) Uani 1 1 d . . . . .
C01N C 0.4455(3) 0.4340(4) 0.3074(4) 0.037(2) Uani 1 1 d . . . . .
H01N H 0.4181 0.4003 0.3139 0.044 Uiso 1 1 calc R . . . .
C01O C 0.9804(3) 0.6974(5) 0.5495(5) 0.047(2) Uani 1 1 d . . . . .
C01P C 0.9162(4) 0.6602(5) 0.8299(5) 0.061(3) Uani 1 1 d D . . . .
C01Q C 0.5234(4) 0.5330(5) 0.2853(4) 0.053(2) Uani 1 1 d . . . . .
H01Q H 0.5503 0.5667 0.2772 0.064 Uiso 1 1 calc R . . . .
C01R C 0.8924(4) 0.5421(5) 0.4649(4) 0.046(2) Uani 1 1 d . . . . .
H01H H 0.9238 0.5231 0.4461 0.055 Uiso 1 1 calc R . . . .
H01L H 0.8590 0.5465 0.4274 0.055 Uiso 1 1 calc R . . . .
C01S C 0.9128(4) 0.4394(5) 0.6286(4) 0.044(2) Uani 1 1 d . . . . .
C01T C 0.6862(4) 0.3102(5) 0.7992(5) 0.064(3) Uani 1 1 d . . . . .
H01M H 0.6545 0.3430 0.7963 0.096 Uiso 1 1 calc GR . . . .
H01O H 0.6866 0.2765 0.8362 0.096 Uiso 1 1 calc GR . . . .
H01P H 0.6822 0.2841 0.7565 0.096 Uiso 1 1 calc GR . . . .
C01U C 0.5494(4) 0.7729(5) 0.8117(4) 0.048(2) Uani 1 1 d . . . . .
H01U H 0.5841 0.7977 0.8242 0.058 Uiso 1 1 calc R . . . .
C01V C 0.3918(5) 0.8882(5) 0.5827(6) 0.068(3) Uani 1 1 d . . . . .
H01V H 0.3918 0.9319 0.6063 0.082 Uiso 1 1 calc R . . . .
C01W C 0.9391(3) 0.7348(5) 0.5754(4) 0.044(2) Uani 1 1 d . . . . .
H01W H 0.9498 0.7749 0.6037 0.053 Uiso 1 1 calc R . . . .
C01X C 0.7712(3) 0.6423(4) 0.7112(4) 0.038(2) Uani 1 1 d . . . . .
C0 C 0.7829(5) 0.4018(6) 0.4158(5) 0.037(3) Uani 0.75 1 d D . P B 1
H0A H 0.7674 0.3625 0.4388 0.044 Uiso 0.75 1 calc R . P B 1
H0B H 0.8212 0.3883 0.4109 0.044 Uiso 0.75 1 calc R . P B 1
O01Z O 0.6974(5) 0.9504(5) 0.5339(6) 0.133(4) Uani 0.85 1 d . . P C 1
H01R H 0.6799 0.9605 0.5660 0.199 Uiso 0.85 1 d R . P C 1
H01S H 0.7340 0.9608 0.5469 0.199 Uiso 0.85 1 d R . P C 1
C020 C 0.6512(4) 0.4696(6) 0.3290(4) 0.054(3) Uani 1 1 d . . . . .
H020 H 0.6607 0.5140 0.3119 0.065 Uiso 1 1 calc R . . . .
C021 C 0.4663(4) 0.5478(5) 0.2666(4) 0.056(3) Uani 1 1 d . . . . .
H021 H 0.4539 0.5924 0.2470 0.067 Uiso 1 1 calc R . . . .
C4 C 0.7467(8) 0.395(2) 0.372(2) 0.046(4) Uani 0.25 1 d D . P B 2
H4A H 0.7558 0.3668 0.3344 0.055 Uiso 0.25 1 calc R . P B 2
H4B H 0.7527 0.3642 0.4125 0.055 Uiso 0.25 1 calc R . P B 2
C023 C 0.3649(4) 0.8166(6) 0.4837(5) 0.069(3) Uani 1 1 d . . . . .
H023 H 0.3447 0.8105 0.4385 0.083 Uiso 1 1 calc R . . . .
C024 C 0.3638(5) 0.8817(6) 0.5165(6) 0.076(3) Uani 1 1 d . . . . .
H024 H 0.3439 0.9209 0.4933 0.092 Uiso 1 1 calc R . . . .
C025 C 0.4659(4) 0.7266(5) 0.8391(5) 0.053(3) Uani 1 1 d . . . . .
H025 H 0.4433 0.7189 0.8713 0.064 Uiso 1 1 calc R . . . .
C026 C 0.9580(4) 0.4285(5) 0.6929(5) 0.060(3) Uani 1 1 d D . . . .
C027 C 0.5162(4) 0.7624(5) 0.8579(5) 0.060(3) Uani 1 1 d . . . . .
H027 H 0.5279 0.7798 0.9028 0.072 Uiso 1 1 calc R . . . .
C028 C 1.0423(4) 0.7220(5) 0.5686(4) 0.058(3) Uani 1 1 d D . . . .
C029 C 0.7852(4) 0.6499(6) 0.4290(5) 0.064(3) Uani 1 1 d . . . . .
H02A H 0.7570 0.6124 0.4128 0.077 Uiso 1 1 calc R . . . .
H02B H 0.8142 0.6475 0.4015 0.077 Uiso 1 1 calc R . . . .
C02A C 0.7567(5) 0.7220(7) 0.4193(6) 0.085(4) Uani 1 1 d . . . . .
H02C H 0.7288 0.7256 0.4483 0.102 Uiso 1 1 calc R . . . .
H02D H 0.7851 0.7599 0.4330 0.102 Uiso 1 1 calc R . . . .
C02B C 0.5772(5) 1.0255(8) 0.6216(7) 0.105(4) Uani 1 1 d . . . . .
H02N H 0.5675 1.0393 0.6650 0.125 Uiso 1 1 calc R . . . .
H02O H 0.5643 1.0634 0.5880 0.125 Uiso 1 1 calc R . . . .
C17 C 0.9741(8) 0.6705(14) 0.8106(17) 0.069(3) Uani 0.5 1 d D . P D 2
H17A H 0.9798 0.6329 0.7792 0.103 Uiso 0.5 1 calc GR . P D 2
H17B H 1.0040 0.6683 0.8514 0.103 Uiso 0.5 1 calc GR . P D 2
H17C H 0.9750 0.7169 0.7888 0.103 Uiso 0.5 1 calc GR . P D 2
C02D C 0.7493(5) 0.3937(6) 0.8797(5) 0.089(4) Uani 1 1 d . . . . .
H02E H 0.7870 0.4148 0.8911 0.133 Uiso 1 1 calc GR . . . .
H02F H 0.7445 0.3609 0.9156 0.133 Uiso 1 1 calc GR . . . .
H02G H 0.7210 0.4315 0.8751 0.133 Uiso 1 1 calc GR . . . .
C02E C 0.7904(4) 0.2992(6) 0.8170(6) 0.078(3) Uani 1 1 d . . . . .
H02H H 0.7857 0.2735 0.7741 0.117 Uiso 1 1 calc GR . . . .
H02I H 0.7895 0.2653 0.8536 0.117 Uiso 1 1 calc GR . . . .
H02J H 0.8264 0.3243 0.8261 0.117 Uiso 1 1 calc GR . . . .
C10 C 0.6095(5) 0.6001(11) 0.4493(7) 0.053(2) Uani 0.65 1 d D . P E 1
H10A H 0.6110 0.6313 0.4110 0.079 Uiso 0.65 1 calc GR . P E 1
H10B H 0.5885 0.6237 0.4794 0.079 Uiso 0.65 1 calc GR . P E 1
H10C H 0.5906 0.5556 0.4327 0.079 Uiso 0.65 1 calc GR . P E 1
C15 C 0.9064(11) 0.7155(10) 0.8817(9) 0.069(3) Uani 0.5 1 d D . P D 2
H15A H 0.8982 0.7617 0.8594 0.103 Uiso 0.5 1 calc GR . P D 2
H15B H 0.9401 0.7194 0.9178 0.103 Uiso 0.5 1 calc GR . P D 2
H15C H 0.8745 0.7007 0.9010 0.103 Uiso 0.5 1 calc GR . P D 2
C8 C 0.6698(5) 0.5463(9) 0.5516(6) 0.053(2) Uani 0.65 1 d D . P E 1
H8A H 0.6481 0.5730 0.5796 0.063 Uiso 0.65 1 calc R . P E 1
H8B H 0.6527 0.4986 0.5421 0.063 Uiso 0.65 1 calc R . P E 1
C02I C 0.6290(6) 0.8882(9) 0.3790(9) 0.121(3) Uani 0.85 1 d D . P . .
H02S H 0.6417 0.8462 0.4078 0.145 Uiso 0.85 1 calc R . P . .
H02T H 0.6232 0.8733 0.3311 0.145 Uiso 0.85 1 calc R . P . .
C22 C 1.0669(10) 0.7154(16) 0.5039(9) 0.074(3) Uani 0.5 1 d D . P F 2
H22A H 1.1074 0.7244 0.5155 0.111 Uiso 0.5 1 calc GR . P F 2
H22B H 1.0487 0.7502 0.4702 0.111 Uiso 0.5 1 calc GR . P F 2
H22C H 1.0600 0.6673 0.4853 0.111 Uiso 0.5 1 calc GR . P F 2
C02K C 0.7277(5) 0.7323(7) 0.3459(6) 0.097(4) Uani 1 1 d . . . . .
H02K H 0.7559 0.7352 0.3180 0.145 Uiso 1 1 calc GR . . . .
H02L H 0.7057 0.7763 0.3413 0.145 Uiso 1 1 calc GR . . . .
H02M H 0.7027 0.6919 0.3310 0.145 Uiso 1 1 calc GR . . . .
C02L C 0.5507(6) 0.9581(7) 0.5980(7) 0.107(4) Uani 1 1 d . . . . .
H02P H 0.5588 0.9464 0.5538 0.160 Uiso 1 1 calc GR . . . .
H02Q H 0.5099 0.9620 0.5937 0.160 Uiso 1 1 calc GR . . . .
H02R H 0.5654 0.9205 0.6305 0.160 Uiso 1 1 calc GR . . . .
C9 C 0.6423(10) 0.5877(14) 0.5289(9) 0.053(2) Uani 0.35 1 d D . P E 2
H9A H 0.6614 0.6345 0.5349 0.063 Uiso 0.35 1 calc R . P E 2
H9B H 0.6236 0.5801 0.5673 0.063 Uiso 0.35 1 calc R . P E 2
C16 C 0.9169(9) 0.5847(9) 0.8636(10) 0.069(3) Uani 0.5 1 d D . P D 2
H16A H 0.8805 0.5757 0.8753 0.103 Uiso 0.5 1 calc GR . P D 2
H16B H 0.9467 0.5830 0.9047 0.103 Uiso 0.5 1 calc GR . P D 2
H16C H 0.9240 0.5483 0.8318 0.103 Uiso 0.5 1 calc GR . P D 2
O02P O 0.6692(5) 0.9407(6) 0.3920(6) 0.121(3) Uani 0.85 1 d D . P . .
H02U H 0.6798 0.9446 0.4342 0.181 Uiso 0.85 1 d R . P . .
C21 C 1.0734(8) 0.6686(11) 0.6221(10) 0.074(3) Uani 0.5 1 d D . P F 2
H21A H 1.0721 0.6211 0.6020 0.111 Uiso 0.5 1 calc GR . P F 2
H21B H 1.0550 0.6676 0.6608 0.111 Uiso 0.5 1 calc GR . P F 2
H21C H 1.1126 0.6835 0.6373 0.111 Uiso 0.5 1 calc GR . P F 2
C20 C 1.0473(11) 0.8037(8) 0.5612(12) 0.074(3) Uani 0.5 1 d D . P F 1
H20A H 1.0862 0.8184 0.5791 0.111 Uiso 0.5 1 calc GR . P F 1
H20B H 1.0224 0.8275 0.5865 0.111 Uiso 0.5 1 calc GR . P F 1
H20C H 1.0363 0.8168 0.5133 0.111 Uiso 0.5 1 calc GR . P F 1
C02S C 0.5742(7) 0.9158(9) 0.3935(9) 0.121(3) Uani 0.85 1 d D . P . .
H02V H 0.5588 0.9524 0.3603 0.181 Uiso 0.85 1 calc GR . P . .
H02W H 0.5811 0.9362 0.4391 0.181 Uiso 0.85 1 calc GR . P . .
H02X H 0.5473 0.8765 0.3905 0.181 Uiso 0.85 1 calc GR . P . .
O1 O 0.8062(9) 0.9784(11) 0.5680(10) 0.118(5) Uani 0.45 1 d . . P . .
H1 H 0.8039 1.0226 0.5729 0.177 Uiso 0.45 1 d R . P . .
C0AA C 0.8472(15) 0.9686(17) 0.5325(16) 0.118(5) Uani 0.45 1 d . . P . .
H0AA H 0.8385 1.0005 0.4927 0.142 Uiso 0.45 1 calc R . P . .
H0AB H 0.8434 0.9193 0.5149 0.142 Uiso 0.45 1 calc R . P . .
C11 C 0.9109(14) 0.9801(16) 0.5662(15) 0.118(5) Uani 0.45 1 d . . P . .
H11A H 0.9272 1.0155 0.5404 0.177 Uiso 0.45 1 calc GR . P . .
H11B H 0.9312 0.9350 0.5667 0.177 Uiso 0.45 1 calc GR . P . .
H11C H 0.9142 0.9970 0.6128 0.177 Uiso 0.45 1 calc GR . P . .
C1AA C 0.8158(11) 1.1803(12) 0.5828(13) 0.092(5) Uani 0.4 1 d D . P . .
H1AD H 0.7873 1.2185 0.5721 0.111 Uiso 0.4 1 calc R . P . .
H1AE H 0.8353 1.1764 0.5448 0.111 Uiso 0.4 1 calc R . P . .
O3 O 0.7883(7) 1.1132(8) 0.5914(10) 0.092(5) Uani 0.4 1 d D . P . .
H3 H 0.7646 1.1209 0.6153 0.138 Uiso 0.4 1 d R . P . .
C3 C 0.8573(10) 1.1981(13) 0.6468(14) 0.092(5) Uani 0.4 1 d D . P . .
H3A H 0.8937 1.2098 0.6360 0.138 Uiso 0.4 1 calc GR . P . .
H3B H 0.8618 1.1571 0.6774 0.138 Uiso 0.4 1 calc GR . P . .
H3C H 0.8437 1.2389 0.6687 0.138 Uiso 0.4 1 calc GR . P . .
C5 C 0.7868(16) 0.457(2) 0.3862(11) 0.064(11) Uani 0.25 1 d D . P B 2
H5A H 0.8249 0.4447 0.3801 0.077 Uiso 0.25 1 calc R . P B 2
H5B H 0.7727 0.4992 0.3581 0.077 Uiso 0.25 1 calc R . P B 2
C7 C 0.7456(4) 0.4157(8) 0.3470(5) 0.046(4) Uani 0.75 1 d D . P B 1
H7A H 0.7552 0.4621 0.3293 0.055 Uiso 0.75 1 calc R . P B 1
H7B H 0.7514 0.3782 0.3148 0.055 Uiso 0.75 1 calc R . P B 1
C12 C 0.6833(9) 0.5314(14) 0.5273(10) 0.053(2) Uani 0.35 1 d D . P E 2
H12A H 0.6653 0.4842 0.5272 0.063 Uiso 0.35 1 calc R . P E 2
H12B H 0.6989 0.5356 0.4861 0.063 Uiso 0.35 1 calc R . P E 2
C13 C 0.6685(5) 0.5842(8) 0.4878(6) 0.053(2) Uani 0.65 1 d D . P E 1
H13A H 0.6879 0.5552 0.4590 0.063 Uiso 0.65 1 calc R . P E 1
H13B H 0.6894 0.6295 0.4977 0.063 Uiso 0.65 1 calc R . P E 1
C14 C 0.5988(8) 0.587(2) 0.4626(12) 0.053(2) Uani 0.35 1 d D . P E 2
H14A H 0.6166 0.6012 0.4256 0.079 Uiso 0.35 1 calc GR . P E 2
H14B H 0.5682 0.6195 0.4655 0.079 Uiso 0.35 1 calc GR . P E 2
H14C H 0.5838 0.5384 0.4540 0.079 Uiso 0.35 1 calc GR . P E 2
C18 C 0.9126(10) 0.7386(8) 0.8588(10) 0.069(3) Uani 0.5 1 d D . P D 1
H18A H 0.9157 0.7734 0.8238 0.103 Uiso 0.5 1 calc GR . P D 1
H18B H 0.9434 0.7457 0.8982 0.103 Uiso 0.5 1 calc GR . P D 1
H18C H 0.8765 0.7447 0.8723 0.103 Uiso 0.5 1 calc GR . P D 1
C19 C 0.9039(9) 0.6097(11) 0.8850(9) 0.069(3) Uani 0.5 1 d D . P D 1
H19A H 0.8699 0.6255 0.8993 0.103 Uiso 0.5 1 calc GR . P D 1
H19B H 0.9357 0.6103 0.9239 0.103 Uiso 0.5 1 calc GR . P D 1
H19C H 0.8984 0.5613 0.8669 0.103 Uiso 0.5 1 calc GR . P D 1
C1A C 0.9762(8) 0.6508(13) 0.8179(17) 0.069(3) Uani 0.5 1 d D . P D 1
H1AA H 0.9793 0.6045 0.7967 0.103 Uiso 0.5 1 calc GR . P D 1
H1AB H 1.0033 0.6532 0.8613 0.103 Uiso 0.5 1 calc GR . P D 1
H1AC H 0.9843 0.6887 0.7881 0.103 Uiso 0.5 1 calc GR . P D 1
C1B C 1.0502(11) 0.7994(8) 0.5931(12) 0.074(3) Uani 0.5 1 d D . P F 2
H1BA H 1.0882 0.8153 0.5917 0.111 Uiso 0.5 1 calc GR . P F 2
H1BB H 1.0446 0.8025 0.6396 0.111 Uiso 0.5 1 calc GR . P F 2
H1BC H 1.0227 0.8298 0.5637 0.111 Uiso 0.5 1 calc GR . P F 2
C1C C 1.0679(9) 0.7022(12) 0.6427(8) 0.074(3) Uani 0.5 1 d D . P F 1
H1CA H 1.0644 0.6509 0.6489 0.111 Uiso 0.5 1 calc GR . P F 1
H1CB H 1.0479 0.7277 0.6728 0.111 Uiso 0.5 1 calc GR . P F 1
H1CC H 1.1077 0.7156 0.6536 0.111 Uiso 0.5 1 calc GR . P F 1
C1D C 1.0799(9) 0.6953(15) 0.5218(11) 0.074(3) Uani 0.5 1 d D . P F 1
H1DA H 1.0590 0.6969 0.4748 0.111 Uiso 0.5 1 calc GR . P F 1
H1DB H 1.0916 0.6463 0.5339 0.111 Uiso 0.5 1 calc GR . P F 1
H1DC H 1.1133 0.7258 0.5269 0.111 Uiso 0.5 1 calc GR . P F 1
C6 C 1.0093(7) 0.4781(10) 0.6974(10) 0.087(3) Uani 0.6 1 d D . P G 1
H6A H 1.0351 0.4576 0.6714 0.131 Uiso 0.6 1 calc GR . P G 1
H6B H 1.0287 0.4833 0.7448 0.131 Uiso 0.6 1 calc GR . P G 1
H6C H 0.9966 0.5249 0.6789 0.131 Uiso 0.6 1 calc GR . P G 1
C1E C 0.9318(7) 0.4495(11) 0.7560(7) 0.087(3) Uani 0.6 1 d D . P G 1
H1EA H 0.9211 0.4999 0.7529 0.131 Uiso 0.6 1 calc GR . P G 1
H1EB H 0.9596 0.4413 0.7979 0.131 Uiso 0.6 1 calc GR . P G 1
H1EC H 0.8985 0.4203 0.7559 0.131 Uiso 0.6 1 calc GR . P G 1
C6A C 0.9731(9) 0.3500(8) 0.7038(10) 0.087(3) Uani 0.6 1 d D . P G 1
H6AA H 0.9394 0.3229 0.7070 0.131 Uiso 0.6 1 calc GR . P G 1
H6AB H 1.0015 0.3443 0.7457 0.131 Uiso 0.6 1 calc GR . P G 1
H6AC H 0.9881 0.3323 0.6656 0.131 Uiso 0.6 1 calc GR . P G 1
C25 C 0.9417(12) 0.3885(16) 0.7520(11) 0.087(3) Uani 0.4 1 d D . P G 2
H25A H 0.9167 0.4183 0.7723 0.131 Uiso 0.4 1 calc GR . P G 2
H25B H 0.9757 0.3775 0.7861 0.131 Uiso 0.4 1 calc GR . P G 2
H25C H 0.9225 0.3443 0.7353 0.131 Uiso 0.4 1 calc GR . P G 2
C24 C 1.0004(11) 0.3765(15) 0.6685(13) 0.087(3) Uani 0.4 1 d D . P G 2
H24A H 0.9797 0.3361 0.6447 0.131 Uiso 0.4 1 calc GR . P G 2
H24B H 1.0279 0.3592 0.7078 0.131 Uiso 0.4 1 calc GR . P G 2
H24C H 1.0199 0.4018 0.6379 0.131 Uiso 0.4 1 calc GR . P G 2
C23 C 0.9899(12) 0.4992(12) 0.7100(17) 0.087(3) Uani 0.4 1 d D . P G 2
H23A H 1.0143 0.5074 0.6779 0.131 Uiso 0.4 1 calc GR . P G 2
H23B H 1.0128 0.4970 0.7560 0.131 Uiso 0.4 1 calc GR . P G 2
H23C H 0.9629 0.5383 0.7069 0.131 Uiso 0.4 1 calc GR . P G 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'
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
N2 Ir1 N3 96.9(3) 3_666 . ?
N2 Ir1 N4 87.4(2) 3_666 . ?
N3 Ir1 N4 76.0(3) . . ?
N1 Ir1 N2 172.1(3) . 3_666 ?
N1 Ir1 N3 89.4(3) . . ?
N1 Ir1 N4 98.7(3) . . ?
N1 Ir1 C2 94.5(3) . 3_666 ?
C2 Ir1 N2 79.4(3) 3_666 3_666 ?
C2 Ir1 N3 175.7(3) 3_666 . ?
C2 Ir1 N4 101.6(3) 3_666 . ?
C1 Ir1 N2 94.1(3) . 3_666 ?
C1 Ir1 N3 97.9(3) . . ?
C1 Ir1 N1 80.3(3) . . ?
C1 Ir1 N4 173.8(3) . . ?
C1 Ir1 C2 84.6(3) . 3_666 ?
C00M O003 C8 109.2(7) . . ?
C00M O003 C12 120.0(13) . . ?
C014 O004 C0 107.8(7) . . ?
C014 O004 C5 130.0(17) . . ?
C00L O005 C00I 112.3(6) . . ?
N00E N2 Ir1 131.1(6) . 3_666 ?
N00E N2 C01F 113.7(7) . . ?
C01F N2 Ir1 115.1(5) . 3_666 ?
C00Q N3 Ir1 116.1(6) . . ?
C00Q N3 C01B 119.3(8) . . ?
C01B N3 Ir1 124.5(6) . . ?
C01L O008 C029 113.8(6) . . ?
N1 N009 N00B 104.6(6) . . ?
N009 N1 Ir1 131.9(5) . . ?
N009 N1 C00F 112.2(7) . . ?
C00F N1 Ir1 115.9(5) . . ?
N009 N00B C00N 119.2(7) . . ?
N009 N00B C01G 112.7(7) . . ?
C01G N00B C00N 127.7(7) . . ?
C00S N4 Ir1 114.1(5) . . ?
C00T N4 Ir1 127.0(6) . . ?
C00T N4 C00S 118.6(7) . . ?
N00E N00D C020 113.4(7) . . ?
N00E N00D C4 103.1(16) . . ?
N00E N00D C7 124.4(9) . . ?
C020 N00D C4 143.3(16) . . ?
C020 N00D C7 121.3(9) . . ?
N2 N00E N00D 103.7(7) . . ?
N1 C00F C016 116.5(7) . . ?
N1 C00F C01G 107.0(7) . . ?
C01G C00F C016 136.5(8) . . ?
C00L C00G C00R 121.0(8) . . ?
C01I C00G C00L 118.6(8) . . ?
C01I C00G C00R 120.4(8) . . ?
C01H C2 Ir1 116.0(6) . 3_666 ?
C01N C2 Ir1 128.3(6) . 3_666 ?
C01N C2 C01H 115.4(8) . . ?
O005 C00I H00A 109.4 . . ?
O005 C00I H00B 109.4 . . ?
O005 C00I C00N 111.1(7) . . ?
H00A C00I H00B 108.0 . . ?
C00N C00I H00A 109.4 . . ?
C00N C00I H00B 109.4 . . ?
H00G O00J H00H 109.4 . . ?
C016 C1 Ir1 116.1(6) . . ?
C01J C1 Ir1 129.3(7) . . ?
C01J C1 C016 114.6(8) . . ?
O005 C00L C00G 121.3(7) . . ?
C01X C00L O005 117.6(7) . . ?
C01X C00L C00G 121.1(7) . . ?
O003 C00M C00O 118.3(8) . . ?
O003 C00M C00Z 119.8(7) . . ?
C00Z C00M C00O 121.8(8) . . ?
N00B C00N C00I 112.1(7) . . ?
N00B C00N H00C 109.2 . . ?
N00B C00N H00D 109.2 . . ?
C00I C00N H00C 109.2 . . ?
C00I C00N H00D 109.2 . . ?
H00C C00N H00D 107.9 . . ?
C00M C00O C011 117.6(8) . . ?
C00M C00O C019 121.2(8) . . ?
C011 C00O C019 121.1(8) . . ?
C01L C00P C00R 120.8(8) . . ?
C01W C00P C00R 119.8(9) . . ?
C01W C00P C01L 119.3(8) . . ?
N3 C00Q C00S 115.7(8) . . ?
N3 C00Q C023 120.7(9) . . ?
C023 C00Q C00S 123.4(8) . . ?
C00G C00R H00E 109.4 . . ?
C00G C00R H00F 109.4 . . ?
C00P C00R C00G 111.1(7) . . ?
C00P C00R H00E 109.4 . . ?
C00P C00R H00F 109.4 . . ?
H00E C00R H00F 108.0 . . ?
N4 C00S C00Q 115.6(7) . . ?
N4 C00S C010 120.2(8) . . ?
C010 C00S C00Q 124.1(8) . . ?
N4 C00T H00T 117.9 . . ?
N4 C00T C00W 124.2(8) . . ?
C00W C00T H00T 117.9 . . ?
C00V C00U H00U 118.8 . . ?
C00V C00U C00Z 122.5(8) . . ?
C00Z C00U H00U 118.8 . . ?
C00U C00V C01M 119.5(8) . . ?
C011 C00V C00U 117.4(8) . . ?
C011 C00V C01M 123.0(8) . . ?
C00T C00W H00W 121.1 . . ?
C01D C00W C00T 117.8(8) . . ?
C01D C00W H00W 121.1 . . ?
C01N C00X H00X 119.9 . . ?
C021 C00X H00X 119.9 . . ?
C021 C00X C01N 120.1(8) . . ?
C017 C00Y C01L 117.6(8) . . ?
C017 C00Y C01R 121.6(8) . . ?
C01L C00Y C01R 120.2(7) . . ?
C00M C00Z C00U 117.8(8) . . ?
C00M C00Z C01A 120.0(8) . . ?
C00U C00Z C01A 121.9(8) . . ?
C00S C010 H010 120.0 . . ?
C01D C010 C00S 120.0(8) . . ?
C01D C010 H010 120.0 . . ?
C00O C011 H011 118.6 . . ?
C00V C011 C00O 122.8(8) . . ?
C00V C011 H011 118.6 . . ?
C02B O012 H012 106.1 . . ?
C018 C013 H013 118.4 . . ?
C018 C013 C01X 123.3(8) . . ?
C01X C013 H013 118.4 . . ?
C01C C014 O004 119.7(7) . . ?
C01C C014 C01E 122.1(7) . . ?
C01E C014 O004 118.2(7) . . ?
C01C C015 H015 118.4 . . ?
C01C C015 C01S 123.2(8) . . ?
C01S C015 H015 118.4 . . ?
C1 C016 C00F 111.2(7) . . ?
C01U C016 C00F 125.9(8) . . ?
C01U C016 C1 122.9(8) . . ?
C00Y C017 H017 118.3 . . ?
C00Y C017 C01O 123.4(8) . . ?
C01O C017 H017 118.3 . . ?
C013 C018 C01I 117.5(8) . . ?
C013 C018 C01P 121.6(8) . . ?
C01I C018 C01P 120.8(7) . . ?
C00O C019 H01A 109.4 . . ?
C00O C019 H01B 109.4 . . ?
C00O C019 C01X 111.2(7) . . ?
H01A C019 H01B 108.0 . . ?
C01X C019 H01A 109.4 . . ?
C01X C019 H01B 109.4 . . ?
C00Z C01A H01C 109.8 . . ?
C00Z C01A H01D 109.8 . . ?
H01C C01A H01D 108.3 . . ?
C01E C01A C00Z 109.2(7) . . ?
C01E C01A H01C 109.8 . . ?
C01E C01A H01D 109.8 . . ?
N3 C01B H01E 118.4 . . ?
N3 C01B C01V 123.2(9) . . ?
C01V C01B H01E 118.4 . . ?
C014 C01C C01R 124.2(7) . . ?
C015 C01C C014 117.8(7) . . ?
C015 C01C C01R 117.8(7) . . ?
C00W C01D H01F 120.5 . . ?
C010 C01D C00W 119.0(8) . . ?
C010 C01D H01F 120.5 . . ?
C014 C01E C01A 122.8(7) . . ?
C01K C01E C014 117.1(7) . . ?
C01K C01E C01A 119.8(7) . . ?
N2 C01F C01H 116.7(7) . . ?
N2 C01F C020 104.5(8) . . ?
C020 C01F C01H 138.7(9) . . ?
N00B C01G H01G 128.3 . . ?
C00F C01G N00B 103.5(7) . . ?
C00F C01G H01G 128.3 . . ?
C2 C01H C01F 112.8(8) . . ?
C01Q C01H C2 122.7(8) . . ?
C01Q C01H C01F 124.4(8) . . ?
C00G C01I C018 121.5(8) . . ?
C00G C01I H01I 119.2 . . ?
C018 C01I H01I 119.2 . . ?
C1 C01J H01J 118.7 . . ?
C025 C01J C1 122.6(9) . . ?
C025 C01J H01J 118.7 . . ?
C01E C01K H01K 118.4 . . ?
C01E C01K C01S 123.3(8) . . ?
C01S C01K H01K 118.4 . . ?
O008 C01L C00P 119.0(8) . . ?
O008 C01L C00Y 119.7(8) . . ?
C00P C01L C00Y 121.2(8) . . ?
C00V C01M C01T 106.9(7) . . ?
C00V C01M C02E 111.9(7) . . ?
C02D C01M C00V 110.8(8) . . ?
C02D C01M C01T 110.0(8) . . ?
C02D C01M C02E 109.9(9) . . ?
C02E C01M C01T 107.2(9) . . ?
C2 C01N H01N 118.7 . . ?
C00X C01N C2 122.5(8) . . ?
C00X C01N H01N 118.7 . . ?
C017 C01O C01W 117.1(8) . . ?
C017 C01O C028 123.3(8) . . ?
C01W C01O C028 119.4(8) . . ?
C018 C01P C17 109.9(14) . . ?
C018 C01P C16 109.5(10) . . ?
C018 C01P C18 100.7(10) . . ?
C018 C01P C19 113.9(10) . . ?
C17 C01P C16 107.2(11) . . ?
C15 C01P C018 110.7(11) . . ?
C15 C01P C17 111.7(16) . . ?
C15 C01P C16 107.8(12) . . ?
C19 C01P C18 105.6(12) . . ?
C1A C01P C018 115.9(14) . . ?
C1A C01P C18 107.0(12) . . ?
C1A C01P C19 112.3(11) . . ?
C01H C01Q H01Q 120.5 . . ?
C01H C01Q C021 119.1(9) . . ?
C021 C01Q H01Q 120.5 . . ?
C00Y C01R C01C 110.3(7) . . ?
C00Y C01R H01H 109.6 . . ?
C00Y C01R H01L 109.6 . . ?
C01C C01R H01H 109.6 . . ?
C01C C01R H01L 109.6 . . ?
H01H C01R H01L 108.1 . . ?
C015 C01S C01K 116.4(8) . . ?
C015 C01S C026 123.2(8) . . ?
C01K C01S C026 120.3(8) . . ?
C01M C01T H01M 109.5 . . ?
C01M C01T H01O 109.5 . . ?
C01M C01T H01P 109.5 . . ?
H01M C01T H01O 109.5 . . ?
H01M C01T H01P 109.5 . . ?
H01O C01T H01P 109.5 . . ?
C016 C01U H01U 120.3 . . ?
C016 C01U C027 119.3(9) . . ?
C027 C01U H01U 120.3 . . ?
C01B C01V H01V 121.0 . . ?
C024 C01V C01B 118.1(10) . . ?
C024 C01V H01V 121.0 . . ?
C00P C01W C01O 121.2(9) . . ?
C00P C01W H01W 119.4 . . ?
C01O C01W H01W 119.4 . . ?
C00L C01X C013 117.1(7) . . ?
C00L C01X C019 123.3(8) . . ?
C013 C01X C019 119.5(8) . . ?
O004 C0 H0A 110.2 . . ?
O004 C0 H0B 110.2 . . ?
O004 C0 C7 107.8(10) . . ?
H0A C0 H0B 108.5 . . ?
C7 C0 H0A 110.2 . . ?
C7 C0 H0B 110.2 . . ?
H01R O01Z H01S 110.3 . . ?
N00D C020 C01F 104.7(8) . . ?
N00D C020 H020 127.6 . . ?
C01F C020 H020 127.6 . . ?
C00X C021 C01Q 120.1(9) . . ?
C00X C021 H021 120.0 . . ?
C01Q C021 H021 120.0 . . ?
N00D C4 H4A 108.8 . . ?
N00D C4 H4B 108.8 . . ?
N00D C4 C5 114(3) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C00Q C023 H023 120.3 . . ?
C024 C023 C00Q 119.5(10) . . ?
C024 C023 H023 120.3 . . ?
C01V C024 C023 119.0(10) . . ?
C01V C024 H024 120.5 . . ?
C023 C024 H024 120.5 . . ?
C01J C025 H025 119.6 . . ?
C01J C025 C027 120.7(8) . . ?
C027 C025 H025 119.6 . . ?
C01S C026 C6 113.3(10) . . ?
C01S C026 C1E 108.1(9) . . ?
C01S C026 C25 118.0(12) . . ?
C01S C026 C24 102.5(11) . . ?
C01S C026 C23 108.2(14) . . ?
C6 C026 C1E 105.1(10) . . ?
C6A C026 C01S 111.0(10) . . ?
C6A C026 C6 114.1(13) . . ?
C6A C026 C1E 104.4(12) . . ?
C25 C026 C24 103.6(17) . . ?
C25 C026 C23 116.8(18) . . ?
C23 C026 C24 105.9(18) . . ?
C01U C027 C025 119.9(9) . . ?
C01U C027 H027 120.1 . . ?
C025 C027 H027 120.1 . . ?
C01O C028 C22 107.2(12) . . ?
C01O C028 C21 106.6(10) . . ?
C01O C028 C20 111.4(12) . . ?
C21 C028 C22 108.5(13) . . ?
C1B C028 C01O 114.4(11) . . ?
C1B C028 C22 107.7(15) . . ?
C1B C028 C21 112.2(14) . . ?
C1C C028 C01O 110.0(10) . . ?
C1C C028 C20 108.0(14) . . ?
C1D C028 C01O 115.3(13) . . ?
C1D C028 C20 101.3(15) . . ?
C1D C028 C1C 110.4(13) . . ?
O008 C029 H02A 109.2 . . ?
O008 C029 H02B 109.2 . . ?
O008 C029 C02A 111.9(8) . . ?
H02A C029 H02B 107.9 . . ?
C02A C029 H02A 109.2 . . ?
C02A C029 H02B 109.2 . . ?
C029 C02A H02C 109.6 . . ?
C029 C02A H02D 109.6 . . ?
H02C C02A H02D 108.1 . . ?
C02K C02A C029 110.3(10) . . ?
C02K C02A H02C 109.6 . . ?
C02K C02A H02D 109.6 . . ?
O012 C02B H02N 110.3 . . ?
O012 C02B H02O 110.3 . . ?
H02N C02B H02O 108.5 . . ?
C02L C02B O012 107.1(11) . . ?
C02L C02B H02N 110.3 . . ?
C02L C02B H02O 110.3 . . ?
C01P C17 H17A 109.5 . . ?
C01P C17 H17B 109.5 . . ?
C01P C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C01M C02D H02E 109.5 . . ?
C01M C02D H02F 109.5 . . ?
C01M C02D H02G 109.5 . . ?
H02E C02D H02F 109.5 . . ?
H02E C02D H02G 109.5 . . ?
H02F C02D H02G 109.5 . . ?
C01M C02E H02H 109.5 . . ?
C01M C02E H02I 109.5 . . ?
C01M C02E H02J 109.5 . . ?
H02H C02E H02I 109.5 . . ?
H02H C02E H02J 109.5 . . ?
H02I C02E H02J 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
C01P C15 H15A 109.5 . . ?
C01P C15 H15B 109.5 . . ?
C01P C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O003 C8 H8A 109.9 . . ?
O003 C8 H8B 109.9 . . ?
O003 C8 C13 108.7(10) . . ?
H8A C8 H8B 108.3 . . ?
C13 C8 H8A 109.9 . . ?
C13 C8 H8B 109.9 . . ?
H02S C02I H02T 108.2 . . ?
O02P C02I H02S 109.7 . . ?
O02P C02I H02T 109.7 . . ?
O02P C02I C02S 109.7(14) . . ?
C02S C02I H02S 109.7 . . ?
C02S C02I H02T 109.7 . . ?
C028 C22 H22A 109.5 . . ?
C028 C22 H22B 109.5 . . ?
C028 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C02A C02K H02K 109.5 . . ?
C02A C02K H02L 109.5 . . ?
C02A C02K H02M 109.5 . . ?
H02K C02K H02L 109.5 . . ?
H02K C02K H02M 109.5 . . ?
H02L C02K H02M 109.5 . . ?
C02B C02L H02P 109.5 . . ?
C02B C02L H02Q 109.5 . . ?
C02B C02L H02R 109.5 . . ?
H02P C02L H02Q 109.5 . . ?
H02P C02L H02R 109.5 . . ?
H02Q C02L H02R 109.5 . . ?
H9A C9 H9B 108.3 . . ?
C12 C9 H9A 109.9 . . ?
C12 C9 H9B 109.9 . . ?
C12 C9 C14 109(2) . . ?
C14 C9 H9A 109.9 . . ?
C14 C9 H9B 109.9 . . ?
C01P C16 H16A 109.5 . . ?
C01P C16 H16B 109.5 . . ?
C01P C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C02I O02P H02U 108.1 . . ?
C028 C21 H21A 109.5 . . ?
C028 C21 H21B 109.5 . . ?
C028 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C028 C20 H20A 109.5 . . ?
C028 C20 H20B 109.5 . . ?
C028 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C02I C02S H02V 109.5 . . ?
C02I C02S H02W 109.5 . . ?
C02I C02S H02X 109.5 . . ?
H02V C02S H02W 109.5 . . ?
H02V C02S H02X 109.5 . . ?
H02W C02S H02X 109.5 . . ?
C0AA O1 H1 105.8 . . ?
O1 C0AA H0AA 107.0 . . ?
O1 C0AA H0AB 107.0 . . ?
O1 C0AA C11 121(3) . . ?
H0AA C0AA H0AB 106.8 . . ?
C11 C0AA H0AA 107.0 . . ?
C11 C0AA H0AB 107.0 . . ?
C0AA C11 H11A 109.5 . . ?
C0AA C11 H11B 109.5 . . ?
C0AA C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H1AD C1AA H1AE 108.2 . . ?
O3 C1AA H1AD 109.8 . . ?
O3 C1AA H1AE 109.8 . . ?
O3 C1AA C3 109.5(16) . . ?
C3 C1AA H1AD 109.8 . . ?
C3 C1AA H1AE 109.8 . . ?
C1AA O3 H3 107.9 . . ?
C1AA C3 H3A 109.5 . . ?
C1AA C3 H3B 109.5 . . ?
C1AA C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O004 C5 C4 98(3) . . ?
O004 C5 H5A 112.1 . . ?
O004 C5 H5B 112.1 . . ?
C4 C5 H5A 112.1 . . ?
C4 C5 H5B 112.1 . . ?
H5A C5 H5B 109.8 . . ?
N00D C7 C0 108.7(8) . . ?
N00D C7 H7A 109.9 . . ?
N00D C7 H7B 109.9 . . ?
C0 C7 H7A 109.9 . . ?
C0 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O003 C12 C9 107.3(15) . . ?
O003 C12 H12A 110.2 . . ?
O003 C12 H12B 110.2 . . ?
C9 C12 H12A 110.2 . . ?
C9 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C10 C13 H13A 109.0 . . ?
C10 C13 H13B 109.0 . . ?
C8 C13 C10 112.9(11) . . ?
C8 C13 H13A 109.0 . . ?
C8 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C01P C18 H18A 109.5 . . ?
C01P C18 H18B 109.5 . . ?
C01P C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C01P C19 H19A 109.5 . . ?
C01P C19 H19B 109.5 . . ?
C01P C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C01P C1A H1AA 109.5 . . ?
C01P C1A H1AB 109.5 . . ?
C01P C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C028 C1B H1BA 109.5 . . ?
C028 C1B H1BB 109.5 . . ?
C028 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C028 C1C H1CA 109.5 . . ?
C028 C1C H1CB 109.5 . . ?
C028 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C028 C1D H1DA 109.5 . . ?
C028 C1D H1DB 109.5 . . ?
C028 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C026 C6 H6A 109.5 . . ?
C026 C6 H6B 109.5 . . ?
C026 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C026 C1E H1EA 109.5 . . ?
C026 C1E H1EB 109.5 . . ?
C026 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C026 C6A H6AA 109.5 . . ?
C026 C6A H6AB 109.5 . . ?
C026 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C026 C25 H25A 109.5 . . ?
C026 C25 H25B 109.5 . . ?
C026 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C026 C24 H24A 109.5 . . ?
C026 C24 H24B 109.5 . . ?
C026 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C026 C23 H23A 109.5 . . ?
C026 C23 H23B 109.5 . . ?
C026 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 N2 2.047(7) 3_666 ?
Ir1 N3 2.113(7) . ?
Ir1 N1 2.021(7) . ?
Ir1 N4 2.132(6) . ?
Ir1 C2 2.022(8) 3_666 ?
Ir1 C1 2.001(9) . ?
O003 C00M 1.377(9) . ?
O003 C8 1.448(12) . ?
O003 C12 1.453(17) . ?
O004 C014 1.403(9) . ?
O004 C0 1.476(11) . ?
O004 C5 1.43(2) . ?
O005 C00I 1.433(9) . ?
O005 C00L 1.394(9) . ?
N2 Ir1 2.047(6) 3_666 ?
N2 N00E 1.309(9) . ?
N2 C01F 1.364(10) . ?
N3 C00Q 1.333(10) . ?
N3 C01B 1.338(10) . ?
O008 C01L 1.377(9) . ?
O008 C029 1.481(10) . ?
N009 N1 1.307(8) . ?
N009 N00B 1.334(9) . ?
N1 C00F 1.356(9) . ?
N00B C00N 1.464(10) . ?
N00B C01G 1.374(10) . ?
N4 C00S 1.359(10) . ?
N4 C00T 1.313(10) . ?
N00D N00E 1.337(10) . ?
N00D C020 1.348(12) . ?
N00D C4 1.49(2) . ?
N00D C7 1.481(11) . ?
C00F C016 1.466(11) . ?
C00F C01G 1.372(11) . ?
C00G C00L 1.398(11) . ?
C00G C00R 1.532(11) . ?
C00G C01I 1.380(11) . ?
C2 Ir1 2.022(8) 3_666 ?
C2 C01H 1.415(11) . ?
C2 C01N 1.395(11) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C00N 1.517(11) . ?
O00J H00G 0.8702 . ?
O00J H00H 0.8707 . ?
C1 C016 1.440(11) . ?
C1 C01J 1.388(11) . ?
C00L C01X 1.384(11) . ?
C00M C00O 1.389(11) . ?
C00M C00Z 1.386(11) . ?
C00N H00C 0.9900 . ?
C00N H00D 0.9900 . ?
C00O C011 1.405(11) . ?
C00O C019 1.522(11) . ?
C00P C00R 1.524(11) . ?
C00P C01L 1.396(12) . ?
C00P C01W 1.385(11) . ?
C00Q C00S 1.446(11) . ?
C00Q C023 1.405(12) . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00S C010 1.401(11) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.385(11) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.391(11) . ?
C00U C00Z 1.396(11) . ?
C00V C011 1.368(11) . ?
C00V C01M 1.535(11) . ?
C00W H00W 0.9500 . ?
C00W C01D 1.383(11) . ?
C00X H00X 0.9500 . ?
C00X C01N 1.385(11) . ?
C00X C021 1.368(12) . ?
C00Y C017 1.382(11) . ?
C00Y C01L 1.404(11) . ?
C00Y C01R 1.497(11) . ?
C00Z C01A 1.517(11) . ?
C010 H010 0.9500 . ?
C010 C01D 1.371(11) . ?
C011 H011 0.9500 . ?
O012 H012 0.8396 . ?
O012 C02B 1.477(14) . ?
C013 H013 0.9500 . ?
C013 C018 1.375(11) . ?
C013 C01X 1.391(11) . ?
C014 C01C 1.386(11) . ?
C014 C01E 1.390(11) . ?
C015 H015 0.9500 . ?
C015 C01C 1.381(11) . ?
C015 C01S 1.385(11) . ?
C016 C01U 1.373(11) . ?
C017 H017 0.9500 . ?
C017 C01O 1.393(12) . ?
C018 C01I 1.389(12) . ?
C018 C01P 1.542(12) . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
C019 C01X 1.523(11) . ?
C01A H01C 0.9900 . ?
C01A H01D 0.9900 . ?
C01A C01E 1.511(10) . ?
C01B H01E 0.9500 . ?
C01B C01V 1.393(13) . ?
C01C C01R 1.502(11) . ?
C01D H01F 0.9500 . ?
C01E C01K 1.389(11) . ?
C01F C01H 1.435(11) . ?
C01F C020 1.397(11) . ?
C01G H01G 0.9500 . ?
C01H C01Q 1.382(12) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C025 1.376(11) . ?
C01K H01K 0.9500 . ?
C01K C01S 1.389(11) . ?
C01M C01T 1.562(13) . ?
C01M C02D 1.532(13) . ?
C01M C02E 1.536(13) . ?
C01N H01N 0.9500 . ?
C01O C01W 1.415(11) . ?
C01O C028 1.545(12) . ?
C01P C17 1.552(13) . ?
C01P C15 1.530(13) . ?
C01P C16 1.575(13) . ?
C01P C18 1.595(13) . ?
C01P C19 1.542(13) . ?
C01P C1A 1.541(13) . ?
C01Q H01Q 0.9500 . ?
C01Q C021 1.391(12) . ?
C01R H01H 0.9900 . ?
C01R H01L 0.9900 . ?
C01S C026 1.530(12) . ?
C01T H01M 0.9800 . ?
C01T H01O 0.9800 . ?
C01T H01P 0.9800 . ?
C01U H01U 0.9500 . ?
C01U C027 1.375(12) . ?
C01V H01V 0.9500 . ?
C01V C024 1.374(14) . ?
C01W H01W 0.9500 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C7 1.516(13) . ?
O01Z H01R 0.8695 . ?
O01Z H01S 0.8966 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.51(2) . ?
C023 H023 0.9500 . ?
C023 C024 1.396(14) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C027 1.378(12) . ?
C026 C6 1.546(13) . ?
C026 C1E 1.593(12) . ?
C026 C6A 1.527(13) . ?
C026 C25 1.534(15) . ?
C026 C24 1.575(15) . ?
C026 C23 1.541(15) . ?
C027 H027 0.9500 . ?
C028 C22 1.555(14) . ?
C028 C21 1.551(14) . ?
C028 C20 1.551(14) . ?
C028 C1B 1.536(14) . ?
C028 C1C 1.544(14) . ?
C028 C1D 1.535(14) . ?
C029 H02A 0.9900 . ?
C029 H02B 0.9900 . ?
C029 C02A 1.516(15) . ?
C02A H02C 0.9900 . ?
C02A H02D 0.9900 . ?
C02A C02K 1.515(14) . ?
C02B H02N 0.9900 . ?
C02B H02O 0.9900 . ?
C02B C02L 1.458(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C02D H02E 0.9800 . ?
C02D H02F 0.9800 . ?
C02D H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02E H02J 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C13 1.513(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C13 1.469(14) . ?
C02I H02S 0.9900 . ?
C02I H02T 0.9900 . ?
C02I O02P 1.377(13) . ?
C02I C02S 1.517(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C02K H02K 0.9800 . ?
C02K H02L 0.9800 . ?
C02K H02M 0.9800 . ?
C02L H02P 0.9800 . ?
C02L H02Q 0.9800 . ?
C02L H02R 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.461(19) . ?
C9 C14 1.52(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O02P H02U 0.8398 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C02S H02V 0.9800 . ?
C02S H02W 0.9800 . ?
C02S H02X 0.9800 . ?
O1 H1 0.8404 . ?
O1 C0AA 1.36(3) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C11 1.57(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1AA H1AD 0.9900 . ?
C1AA H1AE 0.9900 . ?
C1AA O3 1.456(17) . ?
C1AA C3 1.502(18) . ?
O3 H3 0.8396 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O00J H00G O012 0.87 1.98 2.816(12) 159.6 .
O012 H012 Cl02 0.84 2.25 3.080(10) 167.4 .
O01Z H01R O012 0.87 2.09 2.930(15) 162.8 .
O01Z H01S O1 0.90 1.75 2.65(2) 176.6 .
O02P H02U O01Z 0.84 1.97 2.812(16) 174.4 .
O1 H1 O3 0.84 1.80 2.63(3) 169.1 .
O3 H3 Cl02 0.84 2.28 3.121(17) 175.0 .
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 N2 N00E N00D 175.5(5) 3_666 . . . ?
Ir1 N2 C01F C01H 0.5(9) 3_666 . . . ?
Ir1 N2 C01F C020 -176.4(5) 3_666 . . . ?
Ir1 N3 C00Q C00S -8.0(9) . . . . ?
Ir1 N3 C00Q C023 176.3(7) . . . . ?
Ir1 N3 C01B C01V -178.8(7) . . . . ?
Ir1 N1 C00F C016 0.2(9) . . . . ?
Ir1 N1 C00F C01G 179.4(5) . . . . ?
Ir1 N4 C00S C00Q 14.1(8) . . . . ?
Ir1 N4 C00S C010 -169.5(6) . . . . ?
Ir1 N4 C00T C00W 171.8(6) . . . . ?
Ir1 C2 C01H C01F 0.0(9) 3_666 . . . ?
Ir1 C2 C01H C01Q 177.5(6) 3_666 . . . ?
Ir1 C2 C01N C00X -176.1(6) 3_666 . . . ?
Ir1 C1 C016 C00F 1.7(9) . . . . ?
Ir1 C1 C016 C01U -178.5(7) . . . . ?
Ir1 C1 C01J C025 177.0(7) . . . . ?
O003 C00M C00O C011 -177.6(6) . . . . ?
O003 C00M C00O C019 -1.4(11) . . . . ?
O003 C00M C00Z C00U 179.1(7) . . . . ?
O003 C00M C00Z C01A 6.0(11) . . . . ?
O003 C8 C13 C10 -174.8(13) . . . . ?
O004 C014 C01C C015 -178.3(7) . . . . ?
O004 C014 C01C C01R 7.0(12) . . . . ?
O004 C014 C01E C01A -8.8(12) . . . . ?
O004 C014 C01E C01K 177.0(7) . . . . ?
O004 C0 C7 N00D -75.3(13) . . . . ?
O005 C00I C00N N00B 77.5(9) . . . . ?
O005 C00L C01X C013 -171.5(7) . . . . ?
O005 C00L C01X C019 11.7(12) . . . . ?
N2 C01F C01H C2 -0.3(10) . . . . ?
N2 C01F C01H C01Q -177.8(7) . . . . ?
N2 C01F C020 N00D 0.0(9) . . . . ?
N3 C00Q C00S N4 -4.2(10) . . . . ?
N3 C00Q C00S C010 179.6(7) . . . . ?
N3 C00Q C023 C024 3.6(14) . . . . ?
N3 C01B C01V C024 1.6(15) . . . . ?
O008 C029 C02A C02K -177.2(9) . . . . ?
N009 N1 C00F C016 -179.2(7) . . . . ?
N009 N1 C00F C01G -0.1(9) . . . . ?
N009 N00B C00N C00I -136.2(8) . . . . ?
N009 N00B C01G C00F -0.1(9) . . . . ?
N1 N009 N00B C00N -172.5(6) . . . . ?
N1 N009 N00B C01G 0.1(8) . . . . ?
N1 C00F C016 C1 -1.2(11) . . . . ?
N1 C00F C016 C01U 179.0(8) . . . . ?
N1 C00F C01G N00B 0.1(9) . . . . ?
N00B N009 N1 Ir1 -179.4(5) . . . . ?
N00B N009 N1 C00F 0.0(8) . . . . ?
N4 C00S C010 C01D -2.9(11) . . . . ?
N4 C00T C00W C01D -3.2(13) . . . . ?
N00D C4 C5 O004 85(4) . . . . ?
N00E N2 C01F C01H 177.3(6) . . . . ?
N00E N2 C01F C020 0.5(9) . . . . ?
N00E N00D C020 C01F -0.5(9) . . . . ?
N00E N00D C4 C5 -152(3) . . . . ?
N00E N00D C7 C0 -61.6(14) . . . . ?
C00F C016 C01U C027 -179.3(9) . . . . ?
C00G C00L C01X C013 8.3(12) . . . . ?
C00G C00L C01X C019 -168.5(8) . . . . ?
C2 C01H C01Q C021 -0.7(13) . . . . ?
C00I O005 C00L C00G -70.6(9) . . . . ?
C00I O005 C00L C01X 109.2(8) . . . . ?
C1 C016 C01U C027 1.0(14) . . . . ?
C1 C01J C025 C027 1.4(15) . . . . ?
C00L O005 C00I C00N -162.3(7) . . . . ?
C00L C00G C00R C00P -119.9(9) . . . . ?
C00L C00G C01I C018 2.8(13) . . . . ?
C00M O003 C8 C13 -170.1(11) . . . . ?
C00M O003 C12 C9 104(2) . . . . ?
C00M C00O C011 C00V -0.6(11) . . . . ?
C00M C00O C019 C01X -71.8(10) . . . . ?
C00M C00Z C01A C01E 72.3(10) . . . . ?
C00N N00B C01G C00F 171.7(7) . . . . ?
C00O C00M C00Z C00U 3.2(12) . . . . ?
C00O C00M C00Z C01A -170.0(7) . . . . ?
C00O C019 C01X C00L 110.6(9) . . . . ?
C00O C019 C01X C013 -66.1(10) . . . . ?
C00Q N3 C01B C01V -0.4(13) . . . . ?
C00Q C00S C010 C01D 173.1(7) . . . . ?
C00Q C023 C024 C01V -2.3(16) . . . . ?
C00R C00G C00L O005 -9.8(12) . . . . ?
C00R C00G C00L C01X 170.4(8) . . . . ?
C00R C00G C01I C018 -177.1(8) . . . . ?
C00R C00P C01L O008 5.8(11) . . . . ?
C00R C00P C01L C00Y -170.9(7) . . . . ?
C00R C00P C01W C01O 176.0(8) . . . . ?
C00S N4 C00T C00W -1.4(12) . . . . ?
C00S C00Q C023 C024 -171.8(9) . . . . ?
C00S C010 C01D C00W -1.7(12) . . . . ?
C00T N4 C00S C00Q -171.9(7) . . . . ?
C00T N4 C00S C010 4.5(11) . . . . ?
C00T C00W C01D C010 4.7(12) . . . . ?
C00U C00V C011 C00O 1.0(12) . . . . ?
C00U C00V C01M C01T -73.9(10) . . . . ?
C00U C00V C01M C02D 166.2(8) . . . . ?
C00U C00V C01M C02E 43.2(11) . . . . ?
C00U C00Z C01A C01E -100.6(9) . . . . ?
C00V C00U C00Z C00M -2.8(12) . . . . ?
C00V C00U C00Z C01A 170.2(7) . . . . ?
C00Y C017 C01O C01W 4.1(13) . . . . ?
C00Y C017 C01O C028 179.2(8) . . . . ?
C00Z C00M C00O C011 -1.6(11) . . . . ?
C00Z C00M C00O C019 174.6(7) . . . . ?
C00Z C00U C00V C011 0.7(12) . . . . ?
C00Z C00U C00V C01M 179.4(7) . . . . ?
C00Z C01A C01E C014 -124.6(8) . . . . ?
C00Z C01A C01E C01K 49.4(10) . . . . ?
C011 C00O C019 C01X 104.2(8) . . . . ?
C011 C00V C01M C01T 104.7(10) . . . . ?
C011 C00V C01M C02D -15.2(12) . . . . ?
C011 C00V C01M C02E -138.2(9) . . . . ?
C013 C018 C01I C00G 4.7(13) . . . . ?
C013 C018 C01P C17 156.8(13) . . . . ?
C013 C018 C01P C15 -79.4(14) . . . . ?
C013 C018 C01P C16 39.3(13) . . . . ?
C013 C018 C01P C18 -103.0(12) . . . . ?
C013 C018 C01P C19 9.5(14) . . . . ?
C013 C018 C01P C1A 142.0(13) . . . . ?
C014 O004 C0 C7 -168.8(7) . . . . ?
C014 O004 C5 C4 115(2) . . . . ?
C014 C01C C01R C00Y 117.8(9) . . . . ?
C014 C01E C01K C01S 2.0(12) . . . . ?
C015 C01C C01R C00Y -57.0(10) . . . . ?
C015 C01S C026 C6 9.8(14) . . . . ?
C015 C01S C026 C1E 125.8(11) . . . . ?
C015 C01S C026 C6A -120.2(13) . . . . ?
C015 C01S C026 C25 173.0(16) . . . . ?
C015 C01S C026 C24 -74.0(16) . . . . ?
C015 C01S C026 C23 37.6(17) . . . . ?
C016 C00F C01G N00B 179.0(9) . . . . ?
C016 C1 C01J C025 -0.7(13) . . . . ?
C016 C01U C027 C025 -0.3(14) . . . . ?
C017 C00Y C01L O008 177.7(7) . . . . ?
C017 C00Y C01L C00P -5.6(12) . . . . ?
C017 C00Y C01R C01C 103.0(9) . . . . ?
C017 C01O C01W C00P -4.1(12) . . . . ?
C017 C01O C028 C22 45.2(15) . . . . ?
C017 C01O C028 C21 -70.8(13) . . . . ?
C017 C01O C028 C20 138.7(12) . . . . ?
C017 C01O C028 C1B 164.5(12) . . . . ?
C017 C01O C028 C1C -101.6(13) . . . . ?
C017 C01O C028 C1D 24.0(16) . . . . ?
C018 C013 C01X C00L -0.4(13) . . . . ?
C018 C013 C01X C019 176.5(8) . . . . ?
C019 C00O C011 C00V -176.7(7) . . . . ?
C01A C01E C01K C01S -172.4(8) . . . . ?
C01B N3 C00Q C00S 173.5(7) . . . . ?
C01B N3 C00Q C023 -2.2(12) . . . . ?
C01B C01V C024 C023 -0.2(16) . . . . ?
C01C C014 C01E C01A 169.7(8) . . . . ?
C01C C014 C01E C01K -4.4(12) . . . . ?
C01C C015 C01S C01K -2.9(13) . . . . ?
C01C C015 C01S C026 -178.7(8) . . . . ?
C01E C014 C01C C015 3.2(12) . . . . ?
C01E C014 C01C C01R -171.6(8) . . . . ?
C01E C01K C01S C015 1.6(13) . . . . ?
C01E C01K C01S C026 177.5(8) . . . . ?
C01F N2 N00E N00D -0.7(8) . . . . ?
C01F C01H C01Q C021 176.5(8) . . . . ?
C01G N00B C00N C00I 52.4(11) . . . . ?
C01G C00F C016 C1 179.9(10) . . . . ?
C01G C00F C016 C01U 0.2(16) . . . . ?
C01H C2 C01N C00X -2.4(11) . . . . ?
C01H C01F C020 N00D -175.8(9) . . . . ?
C01H C01Q C021 C00X -2.2(13) . . . . ?
C01I C00G C00L O005 170.3(7) . . . . ?
C01I C00G C00L C01X -9.5(12) . . . . ?
C01I C00G C00R C00P 60.1(11) . . . . ?
C01I C018 C01P C17 -27.4(15) . . . . ?
C01I C018 C01P C15 96.5(13) . . . . ?
C01I C018 C01P C16 -144.8(11) . . . . ?
C01I C018 C01P C18 72.8(12) . . . . ?
C01I C018 C01P C19 -174.6(11) . . . . ?
C01I C018 C01P C1A -42.1(14) . . . . ?
C01J C1 C016 C00F 179.8(7) . . . . ?
C01J C1 C016 C01U -0.5(13) . . . . ?
C01J C025 C027 C01U -0.9(15) . . . . ?
C01K C01S C026 C6 -165.8(11) . . . . ?
C01K C01S C026 C1E -49.8(12) . . . . ?
C01K C01S C026 C6A 64.2(14) . . . . ?
C01K C01S C026 C25 -2.6(19) . . . . ?
C01K C01S C026 C24 110.3(15) . . . . ?
C01K C01S C026 C23 -138.1(16) . . . . ?
C01L O008 C029 C02A -93.4(9) . . . . ?
C01L C00P C00R C00G 80.6(10) . . . . ?
C01L C00P C01W C01O -0.6(12) . . . . ?
C01L C00Y C017 C01O 0.6(12) . . . . ?
C01L C00Y C01R C01C -67.3(9) . . . . ?
C01M C00V C011 C00O -177.6(7) . . . . ?
C01N C2 C01H C01F -174.6(7) . . . . ?
C01N C2 C01H C01Q 2.9(11) . . . . ?
C01N C00X C021 C01Q 2.7(13) . . . . ?
C01P C018 C01I C00G -171.3(8) . . . . ?
C01R C00Y C017 C01O -170.0(8) . . . . ?
C01R C00Y C01L O008 -11.5(11) . . . . ?
C01R C00Y C01L C00P 165.2(7) . . . . ?
C01S C015 C01C C014 0.7(12) . . . . ?
C01S C015 C01C C01R 175.8(8) . . . . ?
C01W C00P C00R C00G -95.8(10) . . . . ?
C01W C00P C01L O008 -177.7(7) . . . . ?
C01W C00P C01L C00Y 5.6(12) . . . . ?
C01W C01O C028 C22 -139.9(13) . . . . ?
C01W C01O C028 C21 104.1(12) . . . . ?
C01W C01O C028 C20 -46.3(14) . . . . ?
C01W C01O C028 C1B -20.5(15) . . . . ?
C01W C01O C028 C1C 73.4(13) . . . . ?
C01W C01O C028 C1D -161.0(13) . . . . ?
C01X C013 C018 C01I -6.0(13) . . . . ?
C01X C013 C018 C01P 170.0(8) . . . . ?
C0 O004 C014 C01C 101.6(9) . . . . ?
C0 O004 C014 C01E -79.8(9) . . . . ?
C020 N00D N00E N2 0.7(9) . . . . ?
C020 N00D C4 C5 23(5) . . . . ?
C020 N00D C7 C0 129.3(10) . . . . ?
C020 C01F C01H C2 175.1(9) . . . . ?
C020 C01F C01H C01Q -2.4(16) . . . . ?
C021 C00X C01N C2 -0.3(13) . . . . ?
C4 N00D N00E N2 177(2) . . . . ?
C4 N00D C020 C01F -175(3) . . . . ?
C023 C00Q C00S N4 171.3(8) . . . . ?
C023 C00Q C00S C010 -4.9(13) . . . . ?
C028 C01O C01W C00P -179.4(8) . . . . ?
C029 O008 C01L C00P 110.1(9) . . . . ?
C029 O008 C01L C00Y -73.2(10) . . . . ?
C8 O003 C00M C00O -89.0(10) . . . . ?
C8 O003 C00M C00Z 95.0(10) . . . . ?
C5 O004 C014 C01C 50(2) . . . . ?
C5 O004 C014 C01E -131(2) . . . . ?
C7 N00D N00E N2 -169.1(8) . . . . ?
C7 N00D C020 C01F 169.7(8) . . . . ?
C12 O003 C00M C00O -117.6(13) . . . . ?
C12 O003 C00M C00Z 66.3(13) . . . . ?
C14 C9 C12 O003 173(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.083 0.055 0.417 20.3 1.5 ?
2 0.083 -0.055 0.583 20.3 1.6 ?
3 -0.083 0.445 0.917 20.3 1.5 ?
4 0.083 0.555 0.083 20.3 1.6 ?
5 0.152 0.050 0.258 102.0 25.9 ?
6 0.152 0.450 0.758 102.0 25.9 ?
7 0.221 0.100 0.600 11.1 1.5 ?
8 0.221 0.400 0.100 11.1 1.6 ?
9 0.273 0.740 0.534 10.6 0.0 ?
10 0.273 0.760 0.034 10.6 0.0 ?
11 0.497 0.160 0.511 16.5 1.6 ?
12 0.497 0.340 0.011 16.5 1.6 ?
13 0.503 0.660 0.989 16.5 1.4 ?
14 0.503 0.840 0.489 16.5 1.4 ?
15 0.727 0.240 0.966 10.6 0.0 ?
16 0.727 0.260 0.466 10.6 0.0 ?
17 0.779 0.600 0.900 11.1 1.5 ?
18 0.779 0.900 0.400 11.1 1.5 ?
19 0.848 -0.050 0.742 102.0 25.4 ?
20 0.848 0.550 0.242 102.0 25.5 ?
