#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708603.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_7708603
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
'C148 H184 Cl2 Ir2 N12 O16, 7.9(C H2 Cl2), 9.7(C H4 O)'
_chemical_formula_sum            'C165.6 H238.6 Cl17.8 Ir2 N12 O25.7'
_chemical_formula_weight         3824.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_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                103.234(2)
_cell_angle_beta                 106.527(2)
_cell_angle_gamma                96.082(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0463(7)
_cell_length_b                   20.2747(12)
_cell_length_c                   20.6481(11)
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.24
_cell_volume                     5010.6(5)
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON III area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'mixed mode'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-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  0.0410
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.791
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.6482
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1422 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.8092. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       prism
_exptl_crystal_F_000             1978
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.402
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         29156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0485
_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)+(0.0665P)²+11.3535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25258
_reflns_number_total             29156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03579g2.cif
_cod_data_source_block           v854
_cod_original_formula_sum        'C165.60 H238.60 Cl17.80 Ir2 N12 O25.70'
_cod_database_code               7708603
_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   0.881
_shelx_estimated_absorpt_t_min   0.737
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C033) = Uanis(C02Y) = Uanis(C02M)
Uanis(C02T) = Uanis(C02Z) = Uanis(C034) = Uanis(C02X)
Uanis(C02I) = Uanis(C02M) = Uanis(C033) = Uanis(C02Y)
3. Others
 Fixed Sof: Cl06(0.85) Cl07(0.85) Cl0A(0.85) Cl(0.85) Cl3(0.75) Cl2(0.75)
 Cl5(0.5) Cl6(0.5) O02L(0.85) H9AA(0.85) C02P(0.85) H4BA(0.85) HH(0.85)
 C02V(0.85) H3BA(0.85) HM(0.85) C035(0.75) H03V(0.75) H03W(0.75) C7(0.5)
 H7A(0.5) H7B(0.5) C9(0.85) H9A(0.85) H9B(0.85) H9C(0.85)
4.a Riding coordinates:
 O02A(H7AA), O02J(H8AA), O02L(H9AA), O02Q(H0BA), O02R(H1BA)
4.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C011(H01A,H01B), C01C(H01D,H01E), C01F(H01F,H01G), C01G(H01H,
 H01I), C01H(H01J,H01K), C01O(H01L,H01M), C01Q(H01O,H01Q), C020(H02A,H02B),
 C026(H02F,H02G), C028(H02H,H02I), C02K(H02Z,HB), C02N(H2BA,HE), C02P(H4BA,HH),
 C02V(H3BA,HM), C035(H03V,H03W), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C016(H016),
 C01A(H01C), C01N(H01N), C01P(H01P), C01R(H01R), C01U(H01U), C01W(H01W),
 C023(H023), C024(H024)
4.d Idealised Me refined as rotating group:
 C021(H02C,H02D,H02E), C029(H02J,H02K,H02L), C02C(H02M,H02N,H02O), C02D(H02P,
 H02Q,H02R), C02E(H02S,H02T,H02U), C02F(H02V,H02W,H02X), C02H(H02Y,H,HA),
 C02M(H02,HC,HD), C02O(H0AA,HF,HG), C02S(H1AA,HI,HJ), C02U(H2AA,HK,HL),
 C02W(H3AA,HN,HO), C02X(H4AA,HP,HQ), C02Y(H5AA,HR,HS), C02Z(H6AA,HT,HU),
 C030(H03A,H03B,H03C), C032(H03M,H03N,H03O), C033(H03D,H03E,H03F), C034(H03G,
 H03H,H03I), C036(H03P,H03Q,H03R), C037(H03S,H03T,H03U), C038(H03J,H03K,H03L),
 C9(H9A,H9B,H9C)
;
_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 0.59694(2) 0.44238(2) 0.47638(2) 0.01379(4) Uani 1 1 d . . . . .
Cl1 Cl 0.48575(6) 0.45873(4) 0.55834(4) 0.01583(13) Uani 1 1 d . . . . .
Cl03 Cl 0.42787(10) 0.84604(7) 0.93781(8) 0.0499(3) Uani 1 1 d . . . . .
Cl05 Cl 0.46771(12) 0.86900(8) 0.81255(8) 0.0541(3) Uani 1 1 d . . . . .
Cl06 Cl 0.23530(13) 0.29824(9) 0.45754(9) 0.0511(4) Uani 0.85 1 d . . P . .
Cl07 Cl 0.2968(2) 0.62748(13) 0.26211(12) 0.0934(9) Uani 0.85 1 d . . P . .
Cl0A Cl 0.20447(17) 0.30432(16) 0.59349(13) 0.0893(8) Uani 0.85 1 d . . P . .
O009 O 0.93388(18) 0.63969(12) 0.82035(12) 0.0167(4) Uani 1 1 d . . . . .
O00A O 0.96251(19) 0.80756(13) 0.81040(13) 0.0197(5) Uani 1 1 d . . . . .
O00B O 0.8979(2) 0.47031(15) 0.29591(13) 0.0226(5) Uani 1 1 d . . . . .
O00C O 0.71764(19) 0.60208(13) 0.85420(12) 0.0189(5) Uani 1 1 d . . . . .
N1 N 0.7318(2) 0.50871(14) 0.54430(14) 0.0146(5) Uani 1 1 d . . . . .
O00E O 0.78012(19) 0.76854(13) 0.87205(13) 0.0193(5) Uani 1 1 d . . . . .
Cl Cl 0.5100(2) 0.70934(14) 0.3386(2) 0.1046(10) Uani 0.85 1 d . . P . .
N2 N 0.5201(2) 0.63300(15) 0.59579(14) 0.0165(5) Uani 1 1 d . . . . .
O00H O 0.7095(2) 0.37665(15) 0.23506(13) 0.0251(5) Uani 1 1 d . . . . .
Cl3 Cl -0.0839(2) 0.83346(17) 0.35678(16) 0.0859(8) Uani 0.75 1 d . . P . .
N00K N 0.6411(2) 0.69877(15) 0.68487(16) 0.0203(6) Uani 1 1 d . . . . .
N00L N 0.7598(2) 0.53990(15) 0.61161(14) 0.0161(5) Uani 1 1 d . . . . .
N00M N 0.8620(2) 0.57263(15) 0.62823(14) 0.0158(5) Uani 1 1 d . . . . .
N00N N 0.5976(2) 0.63234(14) 0.65240(14) 0.0163(5) Uani 1 1 d . . . . .
O00O O 0.1288(2) 0.70948(16) 0.39133(16) 0.0312(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0392(3) 0.92013(14) 0.49692(17) 0.0988(10) Uani 0.75 1 d . . P . .
Cl5 Cl 0.3239(3) 0.3482(2) 0.83630(19) 0.0724(10) Uani 0.5 1 d . . P . .
C00R C 0.5127(3) 0.69886(18) 0.59173(19) 0.0197(6) Uani 1 1 d . . . . .
C00S C 0.6618(3) 0.40354(19) 0.34290(18) 0.0195(6) Uani 1 1 d . . . . .
H00S H 0.5952 0.3715 0.3215 0.023 Uiso 1 1 calc R . . . .
O00T O 0.2640(3) 0.82427(16) 0.45709(19) 0.0403(8) Uani 1 1 d . . . . .
C00U C 0.4194(3) 0.70416(19) 0.53581(19) 0.0216(7) Uani 1 1 d . . . . .
C00V C 0.9166(3) 0.61844(18) 0.69864(17) 0.0177(6) Uani 1 1 d . . . . .
H00A H 0.8951 0.6641 0.7013 0.021 Uiso 1 1 calc R . . . .
H00B H 0.9963 0.6248 0.7083 0.021 Uiso 1 1 calc R . . . .
C00W C 0.8148(2) 0.52086(17) 0.51751(17) 0.0157(6) Uani 1 1 d . . . . .
C00X C 0.3949(3) 0.7666(2) 0.5231(2) 0.0269(8) Uani 1 1 d . . . . .
H00X H 0.4444 0.8086 0.5484 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.5921(3) 0.74183(19) 0.6494(2) 0.0230(7) Uani 1 1 d . . . . .
H00Y H 0.6091 0.7907 0.6618 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3503(3) 0.64028(17) 0.49846(17) 0.0170(6) Uani 1 1 d . . . . .
C010 C 0.8990(3) 0.56295(18) 0.57250(17) 0.0175(6) Uani 1 1 d . . . . .
H010 H 0.9686 0.5814 0.5717 0.021 Uiso 1 1 calc R . . . .
C011 C 0.9104(3) 0.54207(18) 0.89640(18) 0.0190(6) Uani 1 1 d . . . . .
H01A H 0.9159 0.4992 0.9113 0.023 Uiso 1 1 calc R . . . .
H01B H 0.8574 0.5303 0.8485 0.023 Uiso 1 1 calc R . . . .
C012 C 0.2509(3) 0.64233(19) 0.44945(18) 0.0207(7) Uani 1 1 d . . . . .
H012 H 0.2007 0.6006 0.4242 0.025 Uiso 1 1 calc R . . . .
C013 C 0.7310(3) 0.41234(18) 0.30392(17) 0.0187(6) Uani 1 1 d . . . . .
C014 C 1.0207(3) 0.57434(18) 0.89624(17) 0.0178(6) Uani 1 1 d . . . . .
C1 C 0.6893(2) 0.44143(17) 0.41341(17) 0.0149(6) Uani 1 1 d . . . . .
C016 C 0.8591(3) 0.49636(18) 0.40420(18) 0.0181(6) Uani 1 1 d . . . . .
H016 H 0.9262 0.5279 0.4253 0.022 Uiso 1 1 calc R . . . .
C017 C 0.7908(3) 0.48640(17) 0.44386(17) 0.0170(6) Uani 1 1 d . . . . .
C018 C 1.0288(2) 0.62630(17) 0.86244(16) 0.0157(6) Uani 1 1 d . . . . .
C019 C 1.0268(3) 0.82434(17) 0.88051(17) 0.0176(6) Uani 1 1 d . . . . .
C01A C 1.2222(3) 0.65111(18) 0.91507(18) 0.0187(6) Uani 1 1 d . . . . .
H01C H 1.2907 0.6781 0.9222 0.022 Uiso 1 1 calc R . . . .
C01B C 1.1279(3) 0.66708(17) 0.87373(17) 0.0166(6) Uani 1 1 d . . . . .
C01C C 0.8871(3) 0.58897(18) 0.75372(16) 0.0176(6) Uani 1 1 d . . . . .
H01D H 0.8071 0.5782 0.7420 0.021 Uiso 1 1 calc R . . . .
H01E H 0.9160 0.5460 0.7554 0.021 Uiso 1 1 calc R . . . .
C01D C 1.0025(3) 0.87297(18) 0.93081(18) 0.0188(6) Uani 1 1 d . . . . .
C01E C 0.2249(3) 0.7041(2) 0.4375(2) 0.0245(7) Uani 1 1 d . . . . .
C01F C 1.1343(3) 0.73101(17) 0.84811(17) 0.0174(6) Uani 1 1 d . . . . .
H01F H 1.0790 0.7224 0.8014 0.021 Uiso 1 1 calc R . . . .
H01G H 1.2069 0.7425 0.8433 0.021 Uiso 1 1 calc R . . . .
C01G C 0.8998(3) 0.90394(18) 0.91308(19) 0.0207(6) Uani 1 1 d . . . . .
H01H H 0.8622 0.8886 0.8618 0.025 Uiso 1 1 calc R . . . .
H01I H 0.9195 0.9549 0.9272 0.025 Uiso 1 1 calc R . . . .
C01H C 0.7266(3) 0.71589(19) 0.75248(19) 0.0219(7) Uani 1 1 d . . . . .
H01J H 0.7953 0.7371 0.7479 0.026 Uiso 1 1 calc R . . . .
H01K H 0.7386 0.6732 0.7667 0.026 Uiso 1 1 calc R . . . .
C01I C 0.7809(3) 0.62269(18) 0.92445(18) 0.0182(6) Uani 1 1 d . . . . .
C01J C 1.2191(3) 0.59689(19) 0.94614(18) 0.0198(6) Uani 1 1 d . . . . .
C01K C 1.1145(3) 0.79096(17) 0.89981(18) 0.0175(6) Uani 1 1 d . . . . .
C01L C 0.8286(3) 0.46007(19) 0.33408(18) 0.0186(6) Uani 1 1 d . . . . .
C01M C 0.7086(3) 0.78857(19) 0.9681(2) 0.0215(7) Uani 1 1 d . . . . .
C01N C 1.1819(3) 0.81195(18) 0.96948(18) 0.0198(6) Uani 1 1 d . . . . .
H01N H 1.2419 0.7897 0.9829 0.024 Uiso 1 1 calc R . . . .
C01O C 0.5643(3) 0.5277(2) 0.7624(2) 0.0259(7) Uani 1 1 d . . . . .
H01L H 0.6103 0.5067 0.7356 0.031 Uiso 1 1 calc R . . . .
H01M H 0.5460 0.5692 0.7474 0.031 Uiso 1 1 calc R . . . .
C01P C 0.8200(3) 0.6947(2) 1.0422(2) 0.0295(8) Uani 1 1 d . . . . .
H01P H 0.8015 0.7291 1.0745 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.6974(3) 0.76504(19) 0.80826(19) 0.0218(7) Uani 1 1 d . . . . .
H01O H 0.6974 0.8110 0.7994 0.026 Uiso 1 1 calc R . . . .
H01Q H 0.6247 0.7474 0.8099 0.026 Uiso 1 1 calc R . . . .
C01R C 0.9352(3) 0.61511(19) 1.01698(18) 0.0230(7) Uani 1 1 d . . . . .
H01R H 0.9971 0.5949 1.0322 0.028 Uiso 1 1 calc R . . . .
C01S C 0.7687(3) 0.81336(18) 0.92991(18) 0.0191(6) Uani 1 1 d . . . . .
C01T C 1.1650(3) 0.86383(18) 1.02008(18) 0.0209(6) Uani 1 1 d . . . . .
C01U C 1.1165(3) 0.55990(19) 0.93702(18) 0.0203(6) Uani 1 1 d . . . . .
H01U H 1.1122 0.5240 0.9592 0.024 Uiso 1 1 calc R . . . .
C01V C 0.8243(3) 0.88124(18) 0.95141(18) 0.0191(6) Uani 1 1 d . . . . .
C01W C 1.0720(3) 0.89196(18) 0.99973(19) 0.0212(6) Uani 1 1 d . . . . .
H01W H 1.0554 0.9252 1.0341 0.025 Uiso 1 1 calc R . . . .
C01X C 0.8722(3) 0.59303(18) 0.94679(18) 0.0185(6) Uani 1 1 d . . . . .
C01Y C 0.9117(4) 0.6655(2) 1.0661(2) 0.0292(8) Uani 1 1 d . . . . .
C01Z C 0.2974(3) 0.7666(2) 0.4733(2) 0.0279(8) Uani 1 1 d . . . . .
C020 C 0.6269(3) 0.54831(19) 0.84015(19) 0.0222(7) Uani 1 1 d . . . . .
H02A H 0.5790 0.5648 0.8674 0.027 Uiso 1 1 calc R . . . .
H02B H 0.6531 0.5080 0.8543 0.027 Uiso 1 1 calc R . . . .
C021 C 0.8548(3) 0.5029(2) 0.24207(19) 0.0254(7) Uani 1 1 d . . . . .
H02C H 0.7891 0.4728 0.2074 0.038 Uiso 1 1 calc GR . . . .
H02D H 0.9091 0.5113 0.2190 0.038 Uiso 1 1 calc GR . . . .
H02E H 0.8367 0.5468 0.2629 0.038 Uiso 1 1 calc GR . . . .
C022 C 0.7515(3) 0.9032(2) 1.0497(2) 0.0245(7) Uani 1 1 d . . . . .
C023 C 0.7004(3) 0.8341(2) 1.0273(2) 0.0246(7) Uani 1 1 d . . . . .
H023 H 0.6588 0.8177 1.0533 0.029 Uiso 1 1 calc R . . . .
C024 C 0.8146(3) 0.92546(19) 1.0109(2) 0.0235(7) Uani 1 1 d . . . . .
H024 H 0.8516 0.9719 1.0258 0.028 Uiso 1 1 calc R . . . .
C025 C 1.3220(3) 0.5795(2) 0.9918(2) 0.0259(8) Uani 1 1 d . . . . .
C026 C 0.6634(3) 0.71227(19) 0.9487(2) 0.0242(7) Uani 1 1 d . . . . .
H02F H 0.6277 0.6950 0.8973 0.029 Uiso 1 1 calc R . . . .
H02G H 0.6084 0.7043 0.9719 0.029 Uiso 1 1 calc R . . . .
C027 C 1.2475(3) 0.8920(2) 1.09480(19) 0.0265(7) Uani 1 1 d . . . . .
C028 C 1.0023(3) 0.8496(2) 0.7725(2) 0.0289(8) Uani 1 1 d . . . . .
H02H H 1.0786 0.8454 0.7761 0.035 Uiso 1 1 calc R . . . .
H02I H 1.0007 0.8985 0.7929 0.035 Uiso 1 1 calc R . . . .
C029 C 0.6103(3) 0.3280(2) 0.20304(19) 0.0283(8) Uani 1 1 d . . . . .
H02J H 0.6048 0.3050 0.1546 0.042 Uiso 1 1 calc GR . . . .
H02K H 0.5488 0.3519 0.2030 0.042 Uiso 1 1 calc GR . . . .
H02L H 0.6091 0.2936 0.2295 0.042 Uiso 1 1 calc GR . . . .
O02A O 0.7605(4) 1.0122(3) 0.6490(3) 0.0742(13) Uani 1 1 d . . . . .
H7AA H 0.7358 0.9906 0.6062 0.111 Uiso 1 1 d R . . . .
C02B C 0.7554(3) 0.67375(19) 0.97161(19) 0.0221(7) Uani 1 1 d . . . . .
C02C C 1.3233(3) 0.6001(3) 1.0686(2) 0.0366(10) Uani 1 1 d . . . . .
H02M H 1.3881 0.5888 1.0986 0.055 Uiso 1 1 calc GR . . . .
H02N H 1.2580 0.5748 1.0725 0.055 Uiso 1 1 calc GR . . . .
H02O H 1.3244 0.6497 1.0835 0.055 Uiso 1 1 calc GR . . . .
C02D C 0.4600(3) 0.4764(2) 0.7462(2) 0.0340(9) Uani 1 1 d . . . . .
H02P H 0.4199 0.4646 0.6959 0.051 Uiso 1 1 calc GR . . . .
H02Q H 0.4149 0.4970 0.7731 0.051 Uiso 1 1 calc GR . . . .
H02R H 0.4783 0.4345 0.7593 0.051 Uiso 1 1 calc GR . . . .
C02E C 1.4252(3) 0.6190(3) 0.9870(3) 0.0380(11) Uani 1 1 d . . . . .
H02S H 1.4297 0.6686 1.0060 0.057 Uiso 1 1 calc GR . . . .
H02T H 1.4228 0.6094 0.9378 0.057 Uiso 1 1 calc GR . . . .
H02U H 1.4891 0.6045 1.0142 0.057 Uiso 1 1 calc GR . . . .
C02F C 1.3204(4) 0.9570(2) 1.0960(2) 0.0377(10) Uani 1 1 d . . . . .
H02V H 1.2757 0.9913 1.0847 0.057 Uiso 1 1 calc GR . . . .
H02W H 1.3581 0.9453 1.0612 0.057 Uiso 1 1 calc GR . . . .
H02X H 1.3741 0.9760 1.1428 0.057 Uiso 1 1 calc GR . . . .
Cl6 Cl 0.4362(5) 0.2348(2) 0.8165(3) 0.1004(15) Uani 0.5 1 d . . P . .
C02H C 1.3224(3) 0.5024(2) 0.9691(3) 0.0388(10) Uani 1 1 d . . . . .
H02Y H 1.3887 0.4921 0.9987 0.058 Uiso 1 1 calc GR . . . .
H H 1.3203 0.4890 0.9199 0.058 Uiso 1 1 calc GR . . . .
HA H 1.2586 0.4765 0.9741 0.058 Uiso 1 1 calc GR . . . .
C02I C 0.7454(5) 0.9530(3) 1.1158(3) 0.0510(7) Uani 1 1 d . . . . .
O02J O 0.6721(5) 0.9074(2) 0.7001(3) 0.0822(15) Uani 1 1 d . . . . .
H8AA H 0.7123 0.9282 0.6829 0.123 Uiso 1 1 d R . . . .
C02K C 0.9333(4) 0.8271(3) 0.6974(2) 0.0388(10) Uani 1 1 d . . . . .
H02Z H 0.8566 0.8293 0.6943 0.047 Uiso 1 1 calc R . . . .
HB H 0.9372 0.7787 0.6769 0.047 Uiso 1 1 calc R . . . .
O02L O 0.5850(6) 0.9500(4) 0.3956(4) 0.089(2) Uani 0.85 1 d . . P . .
H9AA H 0.5223 0.9291 0.3701 0.133 Uiso 0.85 1 d R . P . .
C02M C 0.7357(5) 1.0244(3) 1.1050(3) 0.0510(7) Uani 1 1 d . . . . .
H02 H 0.7998 1.0430 1.0947 0.077 Uiso 1 1 calc GR . . . .
HC H 0.7308 1.0552 1.1478 0.077 Uiso 1 1 calc GR . . . .
HD H 0.6701 1.0209 1.0657 0.077 Uiso 1 1 calc GR . . . .
C02N C 0.5135(3) 0.8916(2) 0.9045(3) 0.0376(10) Uani 1 1 d . . . . .
H2BA H 0.5169 0.9417 0.9227 0.045 Uiso 1 1 calc R . . . .
HE H 0.5879 0.8819 0.9210 0.045 Uiso 1 1 calc R . . . .
C02O C 0.0470(3) 0.6495(2) 0.3616(2) 0.0364(10) Uani 1 1 d . . . . .
H0AA H -0.0186 0.6602 0.3317 0.055 Uiso 1 1 calc GR . . . .
HF H 0.0298 0.6333 0.3992 0.055 Uiso 1 1 calc GR . . . .
HG H 0.0730 0.6134 0.3334 0.055 Uiso 1 1 calc GR . . . .
C02P C 0.4023(5) 0.6526(3) 0.3396(3) 0.0430(14) Uani 0.85 1 d . . P . .
H4BA H 0.4289 0.6111 0.3503 0.052 Uiso 0.85 1 calc R . P . .
HH H 0.3749 0.6745 0.3777 0.052 Uiso 0.85 1 calc R . P . .
O02Q O 0.3755(5) 0.9039(3) 0.3221(3) 0.0916(18) Uani 1 1 d . . . . .
H0BA H 0.3277 0.9259 0.3307 0.137 Uiso 1 1 d R . . . .
O02R O 0.6513(5) 0.9254(3) 0.5211(3) 0.103(2) Uani 1 1 d . . . . .
H1BA H 0.6289 0.9310 0.4807 0.154 Uiso 1 1 d R . . . .
C02S C 1.1906(4) 0.9111(3) 1.1498(2) 0.0399(10) Uani 1 1 d . . . . .
H1AA H 1.2445 0.9244 1.1968 0.060 Uiso 1 1 calc GR . . . .
HI H 1.1370 0.8713 1.1455 0.060 Uiso 1 1 calc GR . . . .
HJ H 1.1538 0.9497 1.1423 0.060 Uiso 1 1 calc GR . . . .
C02T C 0.9907(5) 0.6894(3) 1.1415(3) 0.0563(8) Uani 1 1 d . . . . .
C02U C 1.3219(4) 0.8414(3) 1.1140(2) 0.0443(12) Uani 1 1 d . . . . .
H2AA H 1.3575 0.8287 1.0783 0.066 Uiso 1 1 calc GR . . . .
HK H 1.2787 0.7999 1.1164 0.066 Uiso 1 1 calc GR . . . .
HL H 1.3772 0.8630 1.1598 0.066 Uiso 1 1 calc GR . . . .
C02V C 0.2723(6) 0.3421(3) 0.5460(3) 0.0504(15) Uani 0.85 1 d . . P . .
H3BA H 0.3515 0.3452 0.5675 0.061 Uiso 0.85 1 calc R . P . .
HM H 0.2584 0.3896 0.5500 0.061 Uiso 0.85 1 calc R . P . .
C02W C 0.3345(5) 0.8890(3) 0.4955(3) 0.0576(16) Uani 1 1 d . . . . .
H3AA H 0.3028 0.9261 0.4787 0.086 Uiso 1 1 calc GR . . . .
HN H 0.4056 0.8883 0.4885 0.086 Uiso 1 1 calc GR . . . .
HO H 0.3433 0.8968 0.5456 0.086 Uiso 1 1 calc GR . . . .
C02X C 0.9969(5) 0.6337(3) 1.1758(3) 0.0563(8) Uani 1 1 d . . . . .
H4AA H 0.9281 0.6221 1.1846 0.084 Uiso 1 1 calc GR . . . .
HP H 1.0564 0.6485 1.2205 0.084 Uiso 1 1 calc GR . . . .
HQ H 1.0102 0.5930 1.1454 0.084 Uiso 1 1 calc GR . . . .
C02Y C 0.8498(5) 0.9597(3) 1.1754(3) 0.0510(7) Uani 1 1 d . . . . .
H5AA H 0.8538 0.9153 1.1864 0.077 Uiso 1 1 calc GR . . . .
HR H 0.8503 0.9947 1.2170 0.077 Uiso 1 1 calc GR . . . .
HS H 0.9126 0.9733 1.1611 0.077 Uiso 1 1 calc GR . . . .
C02Z C 0.9739(5) 0.7560(3) 1.1822(3) 0.0563(8) Uani 1 1 d . . . . .
H6AA H 0.9799 0.7912 1.1572 0.084 Uiso 1 1 calc GR . . . .
HT H 1.0293 0.7707 1.2287 0.084 Uiso 1 1 calc GR . . . .
HU H 0.9015 0.7499 1.1875 0.084 Uiso 1 1 calc GR . . . .
C030 C 0.9695(5) 0.8722(3) 0.6551(3) 0.0532(14) Uani 1 1 d . . . . .
H03A H 0.9327 0.8507 0.6049 0.080 Uiso 1 1 calc GR . . . .
H03B H 1.0484 0.8770 0.6650 0.080 Uiso 1 1 calc GR . . . .
H03C H 0.9506 0.9178 0.6683 0.080 Uiso 1 1 calc GR . . . .
C032 C 0.5703(6) 0.9276(4) 0.6841(4) 0.0717(19) Uani 1 1 d . . . . .
H03M H 0.5493 0.9326 0.6362 0.107 Uiso 1 1 calc GR . . . .
H03N H 0.5745 0.9718 0.7173 0.107 Uiso 1 1 calc GR . . . .
H03O H 0.5160 0.8926 0.6877 0.107 Uiso 1 1 calc GR . . . .
C033 C 0.6473(5) 0.9288(3) 1.1365(3) 0.0510(7) Uani 1 1 d . . . . .
H03D H 0.5805 0.9232 1.0974 0.077 Uiso 1 1 calc GR . . . .
H03E H 0.6448 0.9632 1.1777 0.077 Uiso 1 1 calc GR . . . .
H03F H 0.6537 0.8847 1.1475 0.077 Uiso 1 1 calc GR . . . .
C034 C 1.1118(5) 0.7068(3) 1.1385(3) 0.0563(8) Uani 1 1 d . . . . .
H03G H 1.1329 0.6645 1.1167 0.084 Uiso 1 1 calc GR . . . .
H03H H 1.1622 0.7268 1.1862 0.084 Uiso 1 1 calc GR . . . .
H03I H 1.1143 0.7399 1.1107 0.084 Uiso 1 1 calc GR . . . .
C035 C 0.0074(7) 0.8377(4) 0.4390(6) 0.065(3) Uani 0.75 1 d . . P . .
H03V H -0.0247 0.8047 0.4597 0.078 Uiso 0.75 1 calc R . P . .
H03W H 0.0752 0.8237 0.4327 0.078 Uiso 0.75 1 calc R . P . .
C036 C 0.3343(9) 0.8329(4) 0.3061(5) 0.102(3) Uani 1 1 d . . . . .
H03P H 0.3326 0.8209 0.3492 0.153 Uiso 1 1 calc GR . . . .
H03Q H 0.3812 0.8064 0.2854 0.153 Uiso 1 1 calc GR . . . .
H03R H 0.2605 0.8221 0.2726 0.153 Uiso 1 1 calc GR . . . .
C037 C 0.6791(8) 0.8586(4) 0.5145(5) 0.100(3) Uani 1 1 d . . . . .
H03S H 0.6955 0.8484 0.5602 0.149 Uiso 1 1 calc GR . . . .
H03T H 0.7430 0.8574 0.4987 0.149 Uiso 1 1 calc GR . . . .
H03U H 0.6179 0.8242 0.4803 0.149 Uiso 1 1 calc GR . . . .
C038 C 0.8670(6) 1.0537(4) 0.6615(5) 0.084(2) Uani 1 1 d . . . . .
H03J H 0.9020 1.0303 0.6290 0.126 Uiso 1 1 calc GR . . . .
H03K H 0.9127 1.0597 0.7099 0.126 Uiso 1 1 calc GR . . . .
H03L H 0.8573 1.0990 0.6540 0.126 Uiso 1 1 calc GR . . . .
C7 C 0.3674(16) 0.2900(10) 0.7814(10) 0.092(5) Uiso 0.5 1 d . . P . .
H7A H 0.3031 0.2629 0.7418 0.110 Uiso 0.5 1 calc R . P . .
H7B H 0.4143 0.3156 0.7618 0.110 Uiso 0.5 1 calc R . P . .
C9 C 0.6549(13) 0.9396(10) 0.3524(9) 0.167(7) Uani 0.85 1 d . . P . .
H9A H 0.7261 0.9341 0.3807 0.251 Uiso 0.85 1 calc GR . P . .
H9B H 0.6638 0.9796 0.3340 0.251 Uiso 0.85 1 calc GR . P . .
H9C H 0.6222 0.8981 0.3132 0.251 Uiso 0.85 1 calc GR . P . .
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
Cl1 Ir1 Cl1 82.18(3) . 2_666 ?
N1 Ir1 Cl1 90.68(8) . 2_666 ?
N1 Ir1 Cl1 95.44(8) . . ?
N2 Ir1 Cl1 91.91(8) 2_666 . ?
N2 Ir1 Cl1 96.04(8) 2_666 2_666 ?
N2 Ir1 N1 170.65(11) 2_666 . ?
C2 Ir1 Cl1 175.21(9) 2_666 2_666 ?
C2 Ir1 Cl1 95.31(9) 2_666 . ?
C2 Ir1 N1 93.63(12) 2_666 . ?
C2 Ir1 N2 79.93(12) 2_666 2_666 ?
C2 Ir1 C1 90.25(13) 2_666 . ?
C1 Ir1 Cl1 173.27(9) . . ?
C1 Ir1 Cl1 92.53(9) . 2_666 ?
C1 Ir1 N1 80.39(12) . . ?
C1 Ir1 N2 92.79(12) . 2_666 ?
Ir1 Cl1 Ir1 97.82(3) . 2_666 ?
C018 O009 C01C 113.6(2) . . ?
C019 O00A C028 112.1(3) . . ?
C01L O00B C021 113.3(3) . . ?
C01I O00C C020 112.4(3) . . ?
N00L N1 Ir1 132.6(2) . . ?
N00L N1 C00W 111.7(3) . . ?
C00W N1 Ir1 115.5(2) . . ?
C01S O00E C01Q 113.0(3) . . ?
N00N N2 Ir1 131.8(2) . 2_666 ?
N00N N2 C00R 111.5(3) . . ?
C00R N2 Ir1 116.2(2) . 2_666 ?
C013 O00H C029 116.8(3) . . ?
N00N N00K C00Y 112.4(3) . . ?
N00N N00K C01H 118.6(3) . . ?
C00Y N00K C01H 129.0(3) . . ?
N1 N00L N00M 104.7(2) . . ?
N00L N00M C00V 119.8(3) . . ?
N00L N00M C010 112.5(3) . . ?
C010 N00M C00V 127.4(3) . . ?
N2 N00N N00K 105.0(3) . . ?
C01E O00O C02O 117.0(3) . . ?
N2 C00R C00U 114.5(3) . . ?
N2 C00R C00Y 106.6(3) . . ?
C00Y C00R C00U 138.3(3) . . ?
C013 C00S H00S 119.6 . . ?
C013 C00S C1 120.8(3) . . ?
C1 C00S H00S 119.6 . . ?
C01Z O00T C02W 116.9(3) . . ?
C00X C00U C00R 124.1(3) . . ?
C00X C00U C2 122.6(3) . . ?
C2 C00U C00R 113.2(3) . . ?
N00M C00V H00A 109.5 . . ?
N00M C00V H00B 109.5 . . ?
N00M C00V C01C 110.9(3) . . ?
H00A C00V H00B 108.0 . . ?
C01C C00V H00A 109.5 . . ?
C01C C00V H00B 109.5 . . ?
N1 C00W C017 114.8(3) . . ?
C010 C00W N1 105.8(3) . . ?
C010 C00W C017 139.3(3) . . ?
C00U C00X H00X 120.3 . . ?
C01Z C00X C00U 119.4(4) . . ?
C01Z C00X H00X 120.3 . . ?
N00K C00Y C00R 104.6(3) . . ?
N00K C00Y H00Y 127.7 . . ?
C00R C00Y H00Y 127.7 . . ?
C00U C2 Ir1 115.8(2) . 2_666 ?
C00U C2 C012 116.5(3) . . ?
C012 C2 Ir1 127.7(3) . 2_666 ?
N00M C010 C00W 105.2(3) . . ?
N00M C010 H010 127.4 . . ?
C00W C010 H010 127.4 . . ?
H01A C011 H01B 108.3 . . ?
C014 C011 H01A 109.9 . . ?
C014 C011 H01B 109.9 . . ?
C014 C011 C01X 109.0(3) . . ?
C01X C011 H01A 109.9 . . ?
C01X C011 H01B 109.9 . . ?
C2 C012 H012 119.3 . . ?
C01E C012 C2 121.3(3) . . ?
C01E C012 H012 119.3 . . ?
O00H C013 C00S 123.8(3) . . ?
O00H C013 C01L 115.7(3) . . ?
C00S C013 C01L 120.5(3) . . ?
C018 C014 C011 120.1(3) . . ?
C01U C014 C011 121.0(3) . . ?
C01U C014 C018 118.3(3) . . ?
C00S C1 Ir1 127.2(2) . . ?
C00S C1 C017 117.7(3) . . ?
C017 C1 Ir1 115.0(2) . . ?
C017 C016 H016 120.1 . . ?
C01L C016 H016 120.1 . . ?
C01L C016 C017 119.8(3) . . ?
C1 C017 C00W 114.1(3) . . ?
C016 C017 C00W 124.6(3) . . ?
C016 C017 C1 121.3(3) . . ?
O009 C018 C014 118.5(3) . . ?
C01B C018 O009 119.8(3) . . ?
C01B C018 C014 121.6(3) . . ?
O00A C019 C01K 119.3(3) . . ?
C01D C019 O00A 120.1(3) . . ?
C01D C019 C01K 120.6(3) . . ?
C01B C01A H01C 118.9 . . ?
C01J C01A H01C 118.9 . . ?
C01J C01A C01B 122.2(3) . . ?
C018 C01B C01A 118.2(3) . . ?
C018 C01B C01F 121.4(3) . . ?
C01A C01B C01F 120.2(3) . . ?
O009 C01C C00V 107.8(3) . . ?
O009 C01C H01D 110.1 . . ?
O009 C01C H01E 110.1 . . ?
C00V C01C H01D 110.1 . . ?
C00V C01C H01E 110.1 . . ?
H01D C01C H01E 108.5 . . ?
C019 C01D C01G 121.9(3) . . ?
C019 C01D C01W 118.9(3) . . ?
C01W C01D C01G 119.2(3) . . ?
O00O C01E C012 124.0(3) . . ?
O00O C01E C01Z 115.1(3) . . ?
C012 C01E C01Z 121.0(3) . . ?
C01B C01F H01F 109.7 . . ?
C01B C01F H01G 109.7 . . ?
C01B C01F C01K 109.9(3) . . ?
H01F C01F H01G 108.2 . . ?
C01K C01F H01F 109.7 . . ?
C01K C01F H01G 109.7 . . ?
C01D C01G H01H 109.7 . . ?
C01D C01G H01I 109.7 . . ?
C01D C01G C01V 109.8(3) . . ?
H01H C01G H01I 108.2 . . ?
C01V C01G H01H 109.7 . . ?
C01V C01G H01I 109.7 . . ?
N00K C01H H01J 109.4 . . ?
N00K C01H H01K 109.4 . . ?
N00K C01H C01Q 111.4(3) . . ?
H01J C01H H01K 108.0 . . ?
C01Q C01H H01J 109.4 . . ?
C01Q C01H H01K 109.4 . . ?
O00C C01I C01X 119.5(3) . . ?
C02B C01I O00C 120.1(3) . . ?
C02B C01I C01X 120.4(3) . . ?
C01A C01J C01U 117.5(3) . . ?
C01A C01J C025 122.4(3) . . ?
C01U C01J C025 120.0(3) . . ?
C019 C01K C01F 121.9(3) . . ?
C01N C01K C019 118.1(3) . . ?
C01N C01K C01F 120.0(3) . . ?
O00B C01L C013 121.4(3) . . ?
C016 C01L O00B 118.9(3) . . ?
C016 C01L C013 119.7(3) . . ?
C01S C01M C026 119.5(3) . . ?
C023 C01M C01S 118.6(3) . . ?
C023 C01M C026 121.6(3) . . ?
C01K C01N H01N 118.5 . . ?
C01T C01N C01K 122.9(3) . . ?
C01T C01N H01N 118.5 . . ?
H01L C01O H01M 108.1 . . ?
C020 C01O H01L 109.5 . . ?
C020 C01O H01M 109.5 . . ?
C020 C01O C02D 110.7(3) . . ?
C02D C01O H01L 109.5 . . ?
C02D C01O H01M 109.5 . . ?
C01Y C01P H01P 119.5 . . ?
C02B C01P H01P 119.5 . . ?
C02B C01P C01Y 120.9(4) . . ?
O00E C01Q C01H 104.4(3) . . ?
O00E C01Q H01O 110.9 . . ?
O00E C01Q H01Q 110.9 . . ?
C01H C01Q H01O 110.9 . . ?
C01H C01Q H01Q 110.9 . . ?
H01O C01Q H01Q 108.9 . . ?
C01X C01R H01R 118.6 . . ?
C01X C01R C01Y 122.8(3) . . ?
C01Y C01R H01R 118.6 . . ?
O00E C01S C01M 119.4(3) . . ?
O00E C01S C01V 118.9(3) . . ?
C01M C01S C01V 121.6(3) . . ?
C01N C01T C01W 116.9(3) . . ?
C01N C01T C027 122.1(3) . . ?
C01W C01T C027 120.9(3) . . ?
C014 C01U C01J 121.9(3) . . ?
C014 C01U H01U 119.1 . . ?
C01J C01U H01U 119.1 . . ?
C01S C01V C01G 119.9(3) . . ?
C024 C01V C01G 121.6(3) . . ?
C024 C01V C01S 118.4(3) . . ?
C01D C01W C01T 122.2(3) . . ?
C01D C01W H01W 118.9 . . ?
C01T C01W H01W 118.9 . . ?
C01I C01X C011 122.7(3) . . ?
C01R C01X C011 118.5(3) . . ?
C01R C01X C01I 118.6(3) . . ?
C01P C01Y C02T 123.7(4) . . ?
C01R C01Y C01P 117.5(4) . . ?
C01R C01Y C02T 118.7(4) . . ?
O00T C01Z C00X 124.7(4) . . ?
O00T C01Z C01E 116.1(3) . . ?
C00X C01Z C01E 119.2(3) . . ?
O00C C020 C01O 108.9(3) . . ?
O00C C020 H02A 109.9 . . ?
O00C C020 H02B 109.9 . . ?
C01O C020 H02A 109.9 . . ?
C01O C020 H02B 109.9 . . ?
H02A C020 H02B 108.3 . . ?
O00B C021 H02C 109.5 . . ?
O00B C021 H02D 109.5 . . ?
O00B C021 H02E 109.5 . . ?
H02C C021 H02D 109.5 . . ?
H02C C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C023 C022 C024 117.6(3) . . ?
C023 C022 C02I 122.2(4) . . ?
C024 C022 C02I 120.1(4) . . ?
C01M C023 C022 121.9(3) . . ?
C01M C023 H023 119.0 . . ?
C022 C023 H023 119.0 . . ?
C01V C024 C022 121.8(3) . . ?
C01V C024 H024 119.1 . . ?
C022 C024 H024 119.1 . . ?
C01J C025 C02C 108.2(3) . . ?
C02E C025 C01J 111.6(3) . . ?
C02E C025 C02C 108.5(4) . . ?
C02H C025 C01J 110.4(3) . . ?
C02H C025 C02C 109.4(4) . . ?
C02H C025 C02E 108.7(4) . . ?
C01M C026 H02F 109.8 . . ?
C01M C026 H02G 109.8 . . ?
C01M C026 C02B 109.5(3) . . ?
H02F C026 H02G 108.2 . . ?
C02B C026 H02F 109.8 . . ?
C02B C026 H02G 109.8 . . ?
C02F C027 C01T 107.5(3) . . ?
C02S C027 C01T 111.6(3) . . ?
C02S C027 C02F 108.7(4) . . ?
C02S C027 C02U 109.7(4) . . ?
C02U C027 C01T 112.2(3) . . ?
C02U C027 C02F 106.9(4) . . ?
O00A C028 H02H 109.8 . . ?
O00A C028 H02I 109.8 . . ?
O00A C028 C02K 109.5(3) . . ?
H02H C028 H02I 108.2 . . ?
C02K C028 H02H 109.8 . . ?
C02K C028 H02I 109.8 . . ?
O00H C029 H02J 109.5 . . ?
O00H C029 H02K 109.5 . . ?
O00H C029 H02L 109.5 . . ?
H02J C029 H02K 109.5 . . ?
H02J C029 H02L 109.5 . . ?
H02K C029 H02L 109.5 . . ?
C038 O02A H7AA 108.0 . . ?
C01I C02B C01P 119.8(4) . . ?
C01I C02B C026 122.4(3) . . ?
C01P C02B C026 117.7(4) . . ?
C025 C02C H02M 109.5 . . ?
C025 C02C H02N 109.5 . . ?
C025 C02C H02O 109.5 . . ?
H02M C02C H02N 109.5 . . ?
H02M C02C H02O 109.5 . . ?
H02N C02C H02O 109.5 . . ?
C01O C02D H02P 109.5 . . ?
C01O C02D H02Q 109.5 . . ?
C01O C02D H02R 109.5 . . ?
H02P C02D H02Q 109.5 . . ?
H02P C02D H02R 109.5 . . ?
H02Q C02D H02R 109.5 . . ?
C025 C02E H02S 109.5 . . ?
C025 C02E H02T 109.5 . . ?
C025 C02E H02U 109.5 . . ?
H02S C02E H02T 109.5 . . ?
H02S C02E H02U 109.5 . . ?
H02T C02E H02U 109.5 . . ?
C027 C02F H02V 109.5 . . ?
C027 C02F H02W 109.5 . . ?
C027 C02F H02X 109.5 . . ?
H02V C02F H02W 109.5 . . ?
H02V C02F H02X 109.5 . . ?
H02W C02F H02X 109.5 . . ?
C025 C02H H02Y 109.5 . . ?
C025 C02H H 109.5 . . ?
C025 C02H HA 109.5 . . ?
H02Y C02H H 109.5 . . ?
H02Y C02H HA 109.5 . . ?
H C02H HA 109.5 . . ?
C02M C02I C022 111.0(4) . . ?
C02Y C02I C022 108.5(4) . . ?
C02Y C02I C02M 108.3(5) . . ?
C02Y C02I C033 109.8(5) . . ?
C033 C02I C022 112.2(4) . . ?
C033 C02I C02M 107.0(5) . . ?
C032 O02J H8AA 109.3 . . ?
C028 C02K H02Z 109.3 . . ?
C028 C02K HB 109.3 . . ?
C028 C02K C030 111.7(4) . . ?
H02Z C02K HB 107.9 . . ?
C030 C02K H02Z 109.3 . . ?
C030 C02K HB 109.3 . . ?
C9 O02L H9AA 106.5 . . ?
C02I C02M H02 109.5 . . ?
C02I C02M HC 109.5 . . ?
C02I C02M HD 109.5 . . ?
H02 C02M HC 109.5 . . ?
H02 C02M HD 109.5 . . ?
HC C02M HD 109.5 . . ?
Cl03 C02N H2BA 109.3 . . ?
Cl03 C02N HE 109.3 . . ?
Cl05 C02N Cl03 111.8(3) . . ?
Cl05 C02N H2BA 109.3 . . ?
Cl05 C02N HE 109.3 . . ?
H2BA C02N HE 107.9 . . ?
O00O C02O H0AA 109.5 . . ?
O00O C02O HF 109.5 . . ?
O00O C02O HG 109.5 . . ?
H0AA C02O HF 109.5 . . ?
H0AA C02O HG 109.5 . . ?
HF C02O HG 109.5 . . ?
Cl07 C02P Cl 113.8(3) . . ?
Cl07 C02P H4BA 108.8 . . ?
Cl07 C02P HH 108.8 . . ?
Cl C02P H4BA 108.8 . . ?
Cl C02P HH 108.8 . . ?
H4BA C02P HH 107.7 . . ?
C036 O02Q H0BA 108.4 . . ?
C037 O02R H1BA 108.1 . . ?
C027 C02S H1AA 109.5 . . ?
C027 C02S HI 109.5 . . ?
C027 C02S HJ 109.5 . . ?
H1AA C02S HI 109.5 . . ?
H1AA C02S HJ 109.5 . . ?
HI C02S HJ 109.5 . . ?
C01Y C02T C034 108.5(5) . . ?
C02X C02T C01Y 111.9(5) . . ?
C02X C02T C02Z 116.2(5) . . ?
C02X C02T C034 102.8(5) . . ?
C02Z C02T C01Y 112.6(5) . . ?
C02Z C02T C034 103.8(5) . . ?
C027 C02U H2AA 109.5 . . ?
C027 C02U HK 109.5 . . ?
C027 C02U HL 109.5 . . ?
H2AA C02U HK 109.5 . . ?
H2AA C02U HL 109.5 . . ?
HK C02U HL 109.5 . . ?
Cl06 C02V H3BA 108.7 . . ?
Cl06 C02V HM 108.7 . . ?
Cl0A C02V Cl06 114.4(4) . . ?
Cl0A C02V H3BA 108.7 . . ?
Cl0A C02V HM 108.7 . . ?
H3BA C02V HM 107.6 . . ?
O00T C02W H3AA 109.5 . . ?
O00T C02W HN 109.5 . . ?
O00T C02W HO 109.5 . . ?
H3AA C02W HN 109.5 . . ?
H3AA C02W HO 109.5 . . ?
HN C02W HO 109.5 . . ?
C02T C02X H4AA 109.5 . . ?
C02T C02X HP 109.5 . . ?
C02T C02X HQ 109.5 . . ?
H4AA C02X HP 109.5 . . ?
H4AA C02X HQ 109.5 . . ?
HP C02X HQ 109.5 . . ?
C02I C02Y H5AA 109.5 . . ?
C02I C02Y HR 109.5 . . ?
C02I C02Y HS 109.5 . . ?
H5AA C02Y HR 109.5 . . ?
H5AA C02Y HS 109.5 . . ?
HR C02Y HS 109.5 . . ?
C02T C02Z H6AA 109.5 . . ?
C02T C02Z HT 109.5 . . ?
C02T C02Z HU 109.5 . . ?
H6AA C02Z HT 109.5 . . ?
H6AA C02Z HU 109.5 . . ?
HT C02Z HU 109.5 . . ?
C02K C030 H03A 109.5 . . ?
C02K C030 H03B 109.5 . . ?
C02K C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
O02J C032 H03M 109.5 . . ?
O02J C032 H03N 109.5 . . ?
O02J C032 H03O 109.5 . . ?
H03M C032 H03N 109.5 . . ?
H03M C032 H03O 109.5 . . ?
H03N C032 H03O 109.5 . . ?
C02I C033 H03D 109.5 . . ?
C02I C033 H03E 109.5 . . ?
C02I C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
C02T C034 H03G 109.5 . . ?
C02T C034 H03H 109.5 . . ?
C02T C034 H03I 109.5 . . ?
H03G C034 H03H 109.5 . . ?
H03G C034 H03I 109.5 . . ?
H03H C034 H03I 109.5 . . ?
Cl3 C035 H03V 109.1 . . ?
Cl3 C035 H03W 109.1 . . ?
Cl2 C035 Cl3 112.6(4) . . ?
Cl2 C035 H03V 109.1 . . ?
Cl2 C035 H03W 109.1 . . ?
H03V C035 H03W 107.8 . . ?
O02Q C036 H03P 109.5 . . ?
O02Q C036 H03Q 109.5 . . ?
O02Q C036 H03R 109.5 . . ?
H03P C036 H03Q 109.5 . . ?
H03P C036 H03R 109.5 . . ?
H03Q C036 H03R 109.5 . . ?
O02R C037 H03S 109.5 . . ?
O02R C037 H03T 109.5 . . ?
O02R C037 H03U 109.5 . . ?
H03S C037 H03T 109.5 . . ?
H03S C037 H03U 109.5 . . ?
H03T C037 H03U 109.5 . . ?
O02A C038 H03J 109.5 . . ?
O02A C038 H03K 109.5 . . ?
O02A C038 H03L 109.5 . . ?
H03J C038 H03K 109.5 . . ?
H03J C038 H03L 109.5 . . ?
H03K C038 H03L 109.5 . . ?
Cl5 C7 H7A 108.2 . . ?
Cl5 C7 H7B 108.2 . . ?
Cl6 C7 Cl5 116.5(11) . . ?
Cl6 C7 H7A 108.2 . . ?
Cl6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
O02L C9 H9A 109.5 . . ?
O02L C9 H9B 109.5 . . ?
O02L C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 Cl1 2.5247(8) 2_666 ?
Ir1 Cl1 2.5139(7) . ?
Ir1 N1 2.025(3) . ?
Ir1 N2 2.014(3) 2_666 ?
Ir1 C2 1.998(3) 2_666 ?
Ir1 C1 2.007(3) . ?
Cl1 Ir1 2.5247(8) 2_666 ?
Cl03 C02N 1.756(5) . ?
Cl05 C02N 1.752(5) . ?
Cl06 C02V 1.740(7) . ?
Cl07 C02P 1.714(6) . ?
Cl0A C02V 1.739(7) . ?
O009 C018 1.389(4) . ?
O009 C01C 1.437(4) . ?
O00A C019 1.392(4) . ?
O00A C028 1.433(4) . ?
O00B C01L 1.387(4) . ?
O00B C021 1.431(4) . ?
O00C C01I 1.389(4) . ?
O00C C020 1.435(4) . ?
N1 N00L 1.313(4) . ?
N1 C00W 1.374(4) . ?
O00E C01Q 1.427(4) . ?
O00E C01S 1.381(4) . ?
Cl C02P 1.727(7) . ?
N2 Ir1 2.014(3) 2_666 ?
N2 N00N 1.314(4) . ?
N2 C00R 1.369(4) . ?
O00H C013 1.372(4) . ?
O00H C029 1.424(4) . ?
Cl3 C035 1.751(10) . ?
N00K N00N 1.339(4) . ?
N00K C00Y 1.361(5) . ?
N00K C01H 1.458(4) . ?
N00L N00M 1.335(4) . ?
N00M C00V 1.462(4) . ?
N00M C010 1.352(4) . ?
O00O C01E 1.375(4) . ?
O00O C02O 1.416(5) . ?
Cl2 C035 1.747(9) . ?
Cl5 C7 1.702(19) . ?
C00R C00U 1.453(5) . ?
C00R C00Y 1.372(5) . ?
C00S H00S 0.9500 . ?
C00S C013 1.392(5) . ?
C00S C1 1.404(5) . ?
O00T C01Z 1.368(5) . ?
O00T C02W 1.431(6) . ?
C00U C00X 1.402(5) . ?
C00U C2 1.409(5) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C01C 1.520(5) . ?
C00W C010 1.368(4) . ?
C00W C017 1.447(4) . ?
C00X H00X 0.9500 . ?
C00X C01Z 1.390(5) . ?
C00Y H00Y 0.9500 . ?
C2 Ir1 1.998(3) 2_666 ?
C2 C012 1.411(4) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C014 1.518(4) . ?
C011 C01X 1.520(5) . ?
C012 H012 0.9500 . ?
C012 C01E 1.389(5) . ?
C013 C01L 1.400(5) . ?
C014 C018 1.401(5) . ?
C014 C01U 1.396(4) . ?
C1 C017 1.410(4) . ?
C016 H016 0.9500 . ?
C016 C017 1.399(4) . ?
C016 C01L 1.385(5) . ?
C018 C01B 1.387(4) . ?
C019 C01D 1.391(5) . ?
C019 C01K 1.399(5) . ?
C01A H01C 0.9500 . ?
C01A C01B 1.400(4) . ?
C01A C01J 1.397(5) . ?
C01B C01F 1.511(5) . ?
C01C H01D 0.9900 . ?
C01C H01E 0.9900 . ?
C01D C01G 1.525(5) . ?
C01D C01W 1.392(5) . ?
C01E C01Z 1.402(6) . ?
C01F H01F 0.9900 . ?
C01F H01G 0.9900 . ?
C01F C01K 1.520(5) . ?
C01G H01H 0.9900 . ?
C01G H01I 0.9900 . ?
C01G C01V 1.525(5) . ?
C01H H01J 0.9900 . ?
C01H H01K 0.9900 . ?
C01H C01Q 1.507(5) . ?
C01I C01X 1.400(5) . ?
C01I C02B 1.388(5) . ?
C01J C01U 1.403(5) . ?
C01J C025 1.532(5) . ?
C01K C01N 1.394(5) . ?
C01M C01S 1.393(5) . ?
C01M C023 1.392(5) . ?
C01M C026 1.513(5) . ?
C01N H01N 0.9500 . ?
C01N C01T 1.387(5) . ?
C01O H01L 0.9900 . ?
C01O H01M 0.9900 . ?
C01O C020 1.515(5) . ?
C01O C02D 1.526(5) . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.404(6) . ?
C01P C02B 1.400(5) . ?
C01Q H01O 0.9900 . ?
C01Q H01Q 0.9900 . ?
C01R H01R 0.9500 . ?
C01R C01X 1.387(5) . ?
C01R C01Y 1.391(6) . ?
C01S C01V 1.394(5) . ?
C01T C01W 1.394(5) . ?
C01T C027 1.545(5) . ?
C01U H01U 0.9500 . ?
C01V C024 1.392(5) . ?
C01W H01W 0.9500 . ?
C01Y C02T 1.535(6) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C022 C023 1.397(5) . ?
C022 C024 1.408(5) . ?
C022 C02I 1.529(6) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 C02C 1.540(6) . ?
C025 C02E 1.532(5) . ?
C025 C02H 1.527(6) . ?
C026 H02F 0.9900 . ?
C026 H02G 0.9900 . ?
C026 C02B 1.522(5) . ?
C027 C02F 1.532(6) . ?
C027 C02S 1.526(6) . ?
C027 C02U 1.527(6) . ?
C028 H02H 0.9900 . ?
C028 H02I 0.9900 . ?
C028 C02K 1.489(6) . ?
C029 H02J 0.9800 . ?
C029 H02K 0.9800 . ?
C029 H02L 0.9800 . ?
O02A H7AA 0.8404 . ?
O02A C038 1.468(9) . ?
C02C H02M 0.9800 . ?
C02C H02N 0.9800 . ?
C02C H02O 0.9800 . ?
C02D H02P 0.9800 . ?
C02D H02Q 0.9800 . ?
C02D H02R 0.9800 . ?
C02E H02S 0.9800 . ?
C02E H02T 0.9800 . ?
C02E H02U 0.9800 . ?
C02F H02V 0.9800 . ?
C02F H02W 0.9800 . ?
C02F H02X 0.9800 . ?
Cl6 C7 1.673(18) . ?
C02H H02Y 0.9800 . ?
C02H H 0.9800 . ?
C02H HA 0.9800 . ?
C02I C02M 1.529(8) . ?
C02I C02Y 1.522(8) . ?
C02I C033 1.527(8) . ?
O02J H8AA 0.8400 . ?
O02J C032 1.403(9) . ?
C02K H02Z 0.9900 . ?
C02K HB 0.9900 . ?
C02K C030 1.525(7) . ?
O02L H9AA 0.8401 . ?
O02L C9 1.445(14) . ?
C02M H02 0.9800 . ?
C02M HC 0.9800 . ?
C02M HD 0.9800 . ?
C02N H2BA 0.9900 . ?
C02N HE 0.9900 . ?
C02O H0AA 0.9800 . ?
C02O HF 0.9800 . ?
C02O HG 0.9800 . ?
C02P H4BA 0.9900 . ?
C02P HH 0.9900 . ?
O02Q H0BA 0.8400 . ?
O02Q C036 1.409(9) . ?
O02R H1BA 0.8402 . ?
O02R C037 1.425(9) . ?
C02S H1AA 0.9800 . ?
C02S HI 0.9800 . ?
C02S HJ 0.9800 . ?
C02T C02X 1.464(9) . ?
C02T C02Z 1.491(8) . ?
C02T C034 1.604(9) . ?
C02U H2AA 0.9800 . ?
C02U HK 0.9800 . ?
C02U HL 0.9800 . ?
C02V H3BA 0.9900 . ?
C02V HM 0.9900 . ?
C02W H3AA 0.9800 . ?
C02W HN 0.9800 . ?
C02W HO 0.9800 . ?
C02X H4AA 0.9800 . ?
C02X HP 0.9800 . ?
C02X HQ 0.9800 . ?
C02Y H5AA 0.9800 . ?
C02Y HR 0.9800 . ?
C02Y HS 0.9800 . ?
C02Z H6AA 0.9800 . ?
C02Z HT 0.9800 . ?
C02Z HU 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C032 H03M 0.9800 . ?
C032 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C033 H03D 0.9800 . ?
C033 H03E 0.9800 . ?
C033 H03F 0.9800 . ?
C034 H03G 0.9800 . ?
C034 H03H 0.9800 . ?
C034 H03I 0.9800 . ?
C035 H03V 0.9900 . ?
C035 H03W 0.9900 . ?
C036 H03P 0.9800 . ?
C036 H03Q 0.9800 . ?
C036 H03R 0.9800 . ?
C037 H03S 0.9800 . ?
C037 H03T 0.9800 . ?
C037 H03U 0.9800 . ?
C038 H03J 0.9800 . ?
C038 H03K 0.9800 . ?
C038 H03L 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 N00L N00M 175.0(2) . . . . ?
Ir1 N1 C00W C010 -176.3(2) . . . . ?
Ir1 N1 C00W C017 2.5(4) . . . . ?
Ir1 N2 N00N N00K -171.7(2) 2_666 . . . ?
Ir1 N2 C00R C00U 0.8(4) 2_666 . . . ?
Ir1 N2 C00R C00Y 173.6(2) 2_666 . . . ?
Ir1 C2 C012 C01E 179.9(3) 2_666 . . . ?
Ir1 C1 C017 C00W 5.4(4) . . . . ?
Ir1 C1 C017 C016 -173.6(3) . . . . ?
O009 C018 C01B C01A -178.5(3) . . . . ?
O009 C018 C01B C01F 7.1(5) . . . . ?
O00A C019 C01D C01G 6.3(5) . . . . ?
O00A C019 C01D C01W -176.0(3) . . . . ?
O00A C019 C01K C01F -7.2(5) . . . . ?
O00A C019 C01K C01N 175.8(3) . . . . ?
O00A C028 C02K C030 177.7(4) . . . . ?
O00C C01I C01X C011 4.2(5) . . . . ?
O00C C01I C01X C01R 179.0(3) . . . . ?
O00C C01I C02B C01P -179.5(3) . . . . ?
O00C C01I C02B C026 -4.0(5) . . . . ?
N1 N00L N00M C00V 174.4(3) . . . . ?
N1 N00L N00M C010 0.3(4) . . . . ?
N1 C00W C010 N00M 0.6(4) . . . . ?
N1 C00W C017 C1 -5.1(4) . . . . ?
N1 C00W C017 C016 173.8(3) . . . . ?
O00E C01S C01V C01G -2.6(5) . . . . ?
O00E C01S C01V C024 -178.2(3) . . . . ?
N2 C00R C00U C00X 178.6(3) . . . . ?
N2 C00R C00U C2 3.4(4) . . . . ?
N2 C00R C00Y N00K -0.8(4) . . . . ?
O00H C013 C01L O00B 0.4(5) . . . . ?
O00H C013 C01L C016 -177.3(3) . . . . ?
N00K C01H C01Q O00E 171.8(3) . . . . ?
N00L N1 C00W C010 -0.5(4) . . . . ?
N00L N1 C00W C017 178.3(3) . . . . ?
N00L N00M C00V C01C 38.6(4) . . . . ?
N00L N00M C010 C00W -0.6(4) . . . . ?
N00M C00V C01C O009 -173.9(2) . . . . ?
N00N N2 C00R C00U -171.9(3) . . . . ?
N00N N2 C00R C00Y 0.8(4) . . . . ?
N00N N00K C00Y C00R 0.6(4) . . . . ?
N00N N00K C01H C01Q -123.9(3) . . . . ?
O00O C01E C01Z O00T -0.9(5) . . . . ?
O00O C01E C01Z C00X 177.4(4) . . . . ?
C00R N2 N00N N00K -0.5(3) . . . . ?
C00R C00U C00X C01Z -173.0(4) . . . . ?
C00R C00U C2 Ir1 -6.1(4) . . . 2_666 ?
C00R C00U C2 C012 172.1(3) . . . . ?
C00S C013 C01L O00B -179.1(3) . . . . ?
C00S C013 C01L C016 3.1(5) . . . . ?
C00S C1 C017 C00W -177.1(3) . . . . ?
C00S C1 C017 C016 3.9(5) . . . . ?
C00U C00R C00Y N00K 169.3(4) . . . . ?
C00U C00X C01Z O00T 179.0(4) . . . . ?
C00U C00X C01Z C01E 1.0(6) . . . . ?
C00U C2 C012 C01E 2.0(5) . . . . ?
C00V N00M C010 C00W -174.2(3) . . . . ?
C00W N1 N00L N00M 0.2(3) . . . . ?
C00X C00U C2 Ir1 178.6(3) . . . 2_666 ?
C00X C00U C2 C012 -3.2(5) . . . . ?
C00Y N00K N00N N2 -0.1(4) . . . . ?
C00Y N00K C01H C01Q 52.2(5) . . . . ?
C00Y C00R C00U C00X 9.0(7) . . . . ?
C00Y C00R C00U C2 -166.2(4) . . . . ?
C2 C00U C00X C01Z 1.8(6) . . . . ?
C2 C012 C01E O00O -178.9(3) . . . . ?
C2 C012 C01E C01Z 0.7(6) . . . . ?
C010 N00M C00V C01C -148.3(3) . . . . ?
C010 C00W C017 C1 173.2(4) . . . . ?
C010 C00W C017 C016 -8.0(7) . . . . ?
C011 C014 C018 O009 -10.0(5) . . . . ?
C011 C014 C018 C01B 165.8(3) . . . . ?
C011 C014 C01U C01J -170.0(3) . . . . ?
C012 C01E C01Z O00T 179.6(4) . . . . ?
C012 C01E C01Z C00X -2.2(6) . . . . ?
C013 C00S C1 Ir1 174.7(3) . . . . ?
C013 C00S C1 C017 -2.5(5) . . . . ?
C014 C011 C01X C01I 114.4(3) . . . . ?
C014 C011 C01X C01R -60.4(4) . . . . ?
C014 C018 C01B C01A 5.8(5) . . . . ?
C014 C018 C01B C01F -168.6(3) . . . . ?
C1 C00S C013 O00H 179.5(3) . . . . ?
C1 C00S C013 C01L -1.0(5) . . . . ?
C017 C00W C010 N00M -177.7(4) . . . . ?
C017 C016 C01L O00B -179.5(3) . . . . ?
C017 C016 C01L C013 -1.7(5) . . . . ?
C018 O009 C01C C00V -101.5(3) . . . . ?
C018 C014 C01U C01J 1.6(5) . . . . ?
C018 C01B C01F C01K 81.9(4) . . . . ?
C019 O00A C028 C02K 177.5(3) . . . . ?
C019 C01D C01G C01V 113.7(4) . . . . ?
C019 C01D C01W C01T -0.1(5) . . . . ?
C019 C01K C01N C01T 0.4(5) . . . . ?
C01A C01B C01F C01K -92.4(4) . . . . ?
C01A C01J C01U C014 2.5(5) . . . . ?
C01A C01J C025 C02C 108.8(4) . . . . ?
C01A C01J C025 C02E -10.5(5) . . . . ?
C01A C01J C025 C02H -131.5(4) . . . . ?
C01B C01A C01J C01U -2.6(5) . . . . ?
C01B C01A C01J C025 -179.7(3) . . . . ?
C01B C01F C01K C019 -118.4(3) . . . . ?
C01B C01F C01K C01N 58.5(4) . . . . ?
C01C O009 C018 C014 -75.5(4) . . . . ?
C01C O009 C018 C01B 108.7(3) . . . . ?
C01D C019 C01K C01F 171.7(3) . . . . ?
C01D C019 C01K C01N -5.3(5) . . . . ?
C01D C01G C01V C01S -72.1(4) . . . . ?
C01D C01G C01V C024 103.4(4) . . . . ?
C01F C01K C01N C01T -176.6(3) . . . . ?
C01G C01D C01W C01T 177.7(3) . . . . ?
C01G C01V C024 C022 -175.0(3) . . . . ?
C01H N00K N00N N2 176.6(3) . . . . ?
C01H N00K C00Y C00R -175.7(3) . . . . ?
C01I O00C C020 C01O -178.5(3) . . . . ?
C01J C01A C01B C018 -1.4(5) . . . . ?
C01J C01A C01B C01F 173.1(3) . . . . ?
C01K C019 C01D C01G -172.6(3) . . . . ?
C01K C019 C01D C01W 5.1(5) . . . . ?
C01K C01N C01T C01W 4.4(5) . . . . ?
C01K C01N C01T C027 -172.9(3) . . . . ?
C01L C016 C017 C00W 179.3(3) . . . . ?
C01L C016 C017 C1 -1.9(5) . . . . ?
C01M C01S C01V C01G 172.7(3) . . . . ?
C01M C01S C01V C024 -2.9(5) . . . . ?
C01M C026 C02B C01I -120.3(4) . . . . ?
C01M C026 C02B C01P 55.2(4) . . . . ?
C01N C01T C01W C01D -4.5(5) . . . . ?
C01N C01T C027 C02F 96.2(4) . . . . ?
C01N C01T C027 C02S -144.6(4) . . . . ?
C01N C01T C027 C02U -21.1(5) . . . . ?
C01P C01Y C02T C02X 120.6(5) . . . . ?
C01P C01Y C02T C02Z -12.4(8) . . . . ?
C01P C01Y C02T C034 -126.7(5) . . . . ?
C01Q O00E C01S C01M 91.1(4) . . . . ?
C01Q O00E C01S C01V -93.5(4) . . . . ?
C01R C01Y C02T C02X -63.6(7) . . . . ?
C01R C01Y C02T C02Z 163.4(5) . . . . ?
C01R C01Y C02T C034 49.1(6) . . . . ?
C01S O00E C01Q C01H 178.3(3) . . . . ?
C01S C01M C023 C022 -0.8(5) . . . . ?
C01S C01M C026 C02B 73.6(4) . . . . ?
C01S C01V C024 C022 0.5(5) . . . . ?
C01U C014 C018 O009 178.4(3) . . . . ?
C01U C014 C018 C01B -5.8(5) . . . . ?
C01U C01J C025 C02C -68.2(5) . . . . ?
C01U C01J C025 C02E 172.5(4) . . . . ?
C01U C01J C025 C02H 51.5(5) . . . . ?
C01W C01D C01G C01V -64.0(4) . . . . ?
C01W C01T C027 C02F -81.0(4) . . . . ?
C01W C01T C027 C02S 38.2(5) . . . . ?
C01W C01T C027 C02U 161.8(4) . . . . ?
C01X C011 C014 C018 -73.8(4) . . . . ?
C01X C011 C014 C01U 97.5(4) . . . . ?
C01X C01I C02B C01P -1.4(5) . . . . ?
C01X C01I C02B C026 174.1(3) . . . . ?
C01X C01R C01Y C01P -0.2(6) . . . . ?
C01X C01R C01Y C02T -176.2(4) . . . . ?
C01Y C01P C02B C01I 1.1(6) . . . . ?
C01Y C01P C02B C026 -174.6(3) . . . . ?
C01Y C01R C01X C011 174.9(3) . . . . ?
C01Y C01R C01X C01I -0.1(5) . . . . ?
C020 O00C C01I C01X 94.3(4) . . . . ?
C020 O00C C01I C02B -87.6(4) . . . . ?
C021 O00B C01L C013 69.1(4) . . . . ?
C021 O00B C01L C016 -113.2(4) . . . . ?
C023 C01M C01S O00E 178.4(3) . . . . ?
C023 C01M C01S C01V 3.0(5) . . . . ?
C023 C01M C026 C02B -100.5(4) . . . . ?
C023 C022 C024 C01V 1.6(6) . . . . ?
C023 C022 C02I C02M -142.0(5) . . . . ?
C023 C022 C02I C02Y 99.2(5) . . . . ?
C023 C022 C02I C033 -22.3(7) . . . . ?
C024 C022 C023 C01M -1.5(6) . . . . ?
C024 C022 C02I C02M 41.3(6) . . . . ?
C024 C022 C02I C02Y -77.5(6) . . . . ?
C024 C022 C02I C033 161.0(4) . . . . ?
C025 C01J C01U C014 179.6(3) . . . . ?
C026 C01M C01S O00E 4.1(5) . . . . ?
C026 C01M C01S C01V -171.2(3) . . . . ?
C026 C01M C023 C022 173.3(3) . . . . ?
C027 C01T C01W C01D 172.8(3) . . . . ?
C028 O00A C019 C01D 91.3(4) . . . . ?
C028 O00A C019 C01K -89.8(4) . . . . ?
C029 O00H C013 C00S -0.2(5) . . . . ?
C029 O00H C013 C01L -179.7(3) . . . . ?
C02B C01I C01X C011 -173.9(3) . . . . ?
C02B C01I C01X C01R 0.9(5) . . . . ?
C02B C01P C01Y C01R -0.3(6) . . . . ?
C02B C01P C01Y C02T 175.5(4) . . . . ?
C02D C01O C020 O00C -173.6(3) . . . . ?
C02I C022 C023 C01M -178.2(4) . . . . ?
C02I C022 C024 C01V 178.4(4) . . . . ?
C02O O00O C01E C012 8.3(6) . . . . ?
C02O O00O C01E C01Z -171.2(4) . . . . ?
C02W O00T C01Z C00X -1.0(7) . . . . ?
C02W O00T C01Z C01E 177.1(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.175 0.199 0.364 165.6 49.0 '1 CH2Cl2'
2 0.175 -0.199 0.636 165.6 47.8 '1 CH2Cl2'
3 0.031 0.258 0.028 8.1 0.4 ?
4 -0.031 0.742 0.972 8.1 0.4 ?
5 0.112 0.025 0.232 7.2 0.0 ?
6 0.888 0.975 0.768 7.2 0.0 ?
