#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708601.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_7708601
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 H188 Ir2 N16 O8, 2(Cl)'
_chemical_formula_sum            'C160 H188 Cl2 Ir2 N16 O8'
_chemical_formula_weight         2918.55
_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   geom
_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                 106.4790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.2215(6)
_cell_length_b                   20.0567(6)
_cell_length_c                   20.2899(7)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.34
_cell_volume                     9452.0(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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'PHOTON III area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            mixed-mode
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0543
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45618
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.848
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1576 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.7976. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, MeOH'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         16665
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0603
_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)+(0.1021P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11113
_reflns_number_total             16665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03579g2.cif
_cod_data_source_block           v865c1
_cod_database_code               7708601
_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   0.930
_shelx_estimated_absorpt_t_min   0.736
_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
2. Restrained distances
 C5-C6
 2.55 with sigma of 0.02
 C3-C0AA
 2.55 with sigma of 0.02
 C6-C8
 2.55 with sigma of 0.02
 C5-C8
 2.55 with sigma of 0.02
 C0-C0AA
 2.55 with sigma of 0.02
 C0-C3
 2.55 with sigma of 0.02
 C18-C17 = C02C-C028
 1.54 with sigma of 0.01
 C1AA-C0AA \\sim C3-C1AA \\sim C1AA-C0
 with sigma of 0.02
 C7-C6 \\sim C8-C7 \\sim C7-C5
 with sigma of 0.02
 C1AA-C01A \\sim C7-C01A
 with sigma of 0.02
 C4B-C023 \\sim C4A-C023 \\sim C10-C023 \\sim C11-C023 \\sim C12-C023 \\sim
C4-C023
 with sigma of 0.02
 N4-C1C \\sim N4-C9
 with sigma of 0.02
 C9A-C1C \\sim C9B-C9
 with sigma of 0.02
 C19-C01V \\sim C1A-C01V
 with sigma of 0.02
 C9B-C1B \\sim C9A-C20
 with sigma of 0.02
 C02C_$1-C028_$1 \\sim C02K_$1-C02C_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1AA) = Uanis(C3) = Uanis(C0) = Uanis(C0AA) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C8)
Uanis(C017) = Uanis(C01A) = Uanis(C01E) = Uanis(C1AA) = Uanis(C3) = Uanis(C0) =
Uanis(C0AA) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8)
Uanis(C023) = Uanis(C4) = Uanis(C10) = Uanis(C4B) = Uanis(C11) = Uanis(C4A) =
Uanis(C12)
Uanis(C1A) = Uanis(C1B) = Uanis(C9B) = Uanis(C9) = Uanis(C19) = Uanis(C20) =
Uanis(C9A) = Uanis(C1C)
Uanis(C022) = Uanis(C02F) = Uanis(C025)
Uanis(C01Z) = Uanis(C022) = Uanis(C02F) = Uanis(C025)
Uanis(C13) = Uanis(C17) = Uanis(C18)
Uanis(C028) = Uanis(C02C)
Uanis(O003) = Uanis(C13) = Uanis(C17) = Uanis(C18)
Uanis(O006) = Uanis(C028) = Uanis(C02C) = Uanis(C02K)
4. Others
 Fixed Sof: H01V(0.5) H01A(0.5) C1A(0.5) H1A(0.5) C1B(0.5) H1B(0.5) C9B(0.5)
 H9B(0.5) C9(0.5) H9(0.5) C1AA(0.45) C19(0.5) H19(0.5) C20(0.5) H20(0.5)
 C3(0.45) H3A(0.45) H3B(0.45) H3C(0.45) C4(0.45) H4A(0.45) H4B(0.45) H4C(0.45)
 C0(0.45) H0A(0.45) H0B(0.45) H0C(0.45) C0AA(0.45) H0AA(0.45) H0AB(0.45)
 H0AC(0.45) C10(0.45) H10A(0.45) H10B(0.45) H10C(0.45) C4B(0.45) H4BA(0.45)
 H4BB(0.45) H4BC(0.45) C5(0.55) H5A(0.55) H5B(0.55) H5C(0.55) C6(0.55)
 H6A(0.55) H6B(0.55) H6C(0.55) C7(0.55) C8(0.55) H8A(0.55) H8B(0.55) H8C(0.55)
 C11(0.55) H11A(0.55) H11B(0.55) H11C(0.55) C4A(0.55) H4AA(0.55) H4AB(0.55)
 H4AC(0.55) C12(0.55) H12A(0.55) H12B(0.55) H12C(0.55) C9A(0.5) H9A(0.5)
 C1C(0.5) H1C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00M(H00C,H00D), C00R(H00E,H00F), C00X(H00G,H00H), C00Y(H00J,
 H00L), C014(H01B,H01C), C01F(H01D,H01F), C01H(H01G,H01H), C13(H13A,H13B),
 C028(H02M,H02N), C02C(H02R,H02S), C17(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 C01V(H01V), C01V(H01A), C1A(H1A), C1B(H1B), C9B(H9B), C9(H9), C00I(H00I),
 C00K(H00K), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U), C012(H012),
 C013(H013), C017(H017), C01E(H01E), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R),
 C01U(H01U), C01Y(H01Y), C021(H021), C024(H024), C19(H19), C20(H20), C9A(H9A),
 C1C(H1C)
5.c Fitted hexagon refined as free rotating group:
 N4(C01V,C1A,C1B,C9B,C9)
5.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C025(H02D,H02E,H02F), C026(H02G,H02H,H02I), C027(H02J,
 H02K,H02L), C02B(H02O,H02P,H02Q), C02F(H02T,H02U,H02V), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C0(H0A,H0B,H0C), C02K(H02W,H02X,H02Y), C0AA(H0AA,H0AB,H0AC),
 C10(H10A,H10B,H10C), C4B(H4BA,H4BB,H4BC), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C4A(H4AA,H4AB,H4AC), C12(H12A,H12B,H12C),
  C18(H18A,H18B,H18C)
;
_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 0.46379(2) 0.31236(2) 0.60079(2) 0.04451(11) Uani 1 1 d . . . . .
Cl00 Cl 0.67652(17) 0.4486(2) 0.2265(3) 0.192(2) Uani 1 1 d . . . . .
O003 O 0.7287(2) 0.4477(3) 0.5751(3) 0.0749(10) Uani 1 1 d . . . . .
O004 O 0.78102(17) 0.5109(2) 0.4497(2) 0.0485(11) Uani 1 1 d . . . . .
O005 O 0.73710(18) 0.2943(2) 0.6004(2) 0.0492(11) Uani 1 1 d . . . . .
O006 O 0.8172(2) 0.3575(3) 0.4897(3) 0.0848(12) Uani 1 1 d . . . . .
N2 N 0.6071(2) 0.6413(3) 0.3864(3) 0.0435(13) Uani 1 1 d . . . . .
N1 N 0.5397(2) 0.2669(3) 0.6046(3) 0.0507(14) Uani 1 1 d . . . . .
N009 N 0.6620(2) 0.6554(3) 0.4087(3) 0.0496(14) Uani 1 1 d . . . . .
N3 N 0.4608(2) 0.3742(3) 0.5149(3) 0.0447(13) Uani 1 1 d . . . . .
N00B N 0.6880(2) 0.6097(3) 0.3783(3) 0.0497(14) Uani 1 1 d . . . . .
N00C N 0.6168(2) 0.2286(3) 0.5933(3) 0.0501(14) Uani 1 1 d . . . . .
N00D N 0.5742(2) 0.2711(3) 0.5650(3) 0.0505(14) Uani 1 1 d . . . . .
N4 N 0.4194(2) 0.2375(3) 0.5295(3) 0.0596(16) Uani 1 1 d D . . . .
C01V C 0.4343(3) 0.2252(4) 0.4693(3) 0.080(3) Uani 1 1 d DG . . C .
H01V H 0.4675 0.2456 0.4621 0.096 Uiso 0.5 1 calc R . P A 1
H01A H 0.4591 0.2555 0.4555 0.096 Uiso 0.5 1 calc R . P B 2
C1A C 0.4005(5) 0.1830(6) 0.4196(4) 0.097(3) Uani 0.5 1 d DG . P C 1
H1A H 0.4107 0.1746 0.3784 0.117 Uiso 0.5 1 calc R . P C 1
C1B C 0.3519(5) 0.1532(7) 0.4301(7) 0.097(3) Uani 0.5 1 d DG . P C 1
H1B H 0.3288 0.1244 0.3961 0.117 Uiso 0.5 1 calc R . P C 1
C9B C 0.3370(5) 0.1655(7) 0.4902(8) 0.097(3) Uani 0.5 1 d DG . P C 1
H9B H 0.3038 0.1452 0.4974 0.117 Uiso 0.5 1 calc R . P C 1
C9 C 0.3708(4) 0.2077(5) 0.5399(5) 0.097(3) Uani 0.5 1 d DG . P C 1
H9 H 0.3606 0.2161 0.5811 0.117 Uiso 0.5 1 calc R . P C 1
C00F C 0.7252(2) 0.4629(3) 0.6908(3) 0.0447(16) Uani 1 1 d . . . . .
C00G C 0.7217(3) 0.2256(3) 0.6058(4) 0.0559(18) Uani 1 1 d . . . . .
H00A H 0.7228 0.2153 0.6539 0.067 Uiso 1 1 calc R . . . .
H00B H 0.7494 0.1961 0.5924 0.067 Uiso 1 1 calc R . . . .
C1 C 0.4713(3) 0.2523(3) 0.6821(3) 0.0510(17) Uani 1 1 d . . . . .
C00I C 0.5096(3) 0.4423(4) 0.4512(4) 0.0562(18) Uani 1 1 d . . . . .
H00I H 0.5445 0.4615 0.4476 0.067 Uiso 1 1 calc R . . . .
C00J C 0.7304(3) 0.4897(4) 0.6289(3) 0.0474(16) Uani 1 1 d . . . . .
C00K C 0.7287(2) 0.5059(4) 0.7449(4) 0.0524(18) Uani 1 1 d . . . . .
H00K H 0.7257 0.4882 0.7872 0.063 Uiso 1 1 calc R . . . .
C2 C 0.4975(3) 0.6155(3) 0.3315(3) 0.0454(16) Uani 1 1 d . . . . .
C00M C 0.6619(3) 0.2140(4) 0.5592(4) 0.0571(18) Uani 1 1 d . . . . .
H00C H 0.6558 0.2427 0.5180 0.068 Uiso 1 1 calc R . . . .
H00D H 0.6584 0.1670 0.5437 0.068 Uiso 1 1 calc R . . . .
C00N C 0.9157(3) 0.3898(3) 0.5006(4) 0.0494(17) Uani 1 1 d . . . . .
C00O C 0.8813(3) 0.5046(3) 0.5139(3) 0.0460(16) Uani 1 1 d . . . . .
C00P C 0.9245(3) 0.5236(3) 0.5713(4) 0.0509(17) Uani 1 1 d . . . . .
H00P H 0.9625 0.5083 0.5758 0.061 Uiso 1 1 calc R . . . .
C00Q C 0.4599(3) 0.4528(4) 0.4010(4) 0.0578(19) Uani 1 1 d . . . . .
H00Q H 0.4595 0.4795 0.3622 0.069 Uiso 1 1 calc R . . . .
C00R C 0.8953(3) 0.4546(3) 0.4645(4) 0.0534(18) Uani 1 1 d . . . . .
H00E H 0.8605 0.4466 0.4256 0.064 Uiso 1 1 calc R . . . .
H00F H 0.9256 0.4731 0.4457 0.064 Uiso 1 1 calc R . . . .
C00S C 0.7780(3) 0.3548(3) 0.7038(3) 0.0468(16) Uani 1 1 d . . . . .
C00T C 0.5097(3) 0.4039(3) 0.5075(4) 0.0515(17) Uani 1 1 d . . . . .
H00T H 0.5449 0.3977 0.5424 0.062 Uiso 1 1 calc R . . . .
C00U C 0.7432(3) 0.5977(4) 0.6775(4) 0.0545(18) Uani 1 1 d . . . . .
H00U H 0.7501 0.6439 0.6730 0.065 Uiso 1 1 calc R . . . .
C00V C 0.8253(3) 0.5279(3) 0.5060(3) 0.0448(15) Uani 1 1 d . . . . .
C00W C 0.7402(3) 0.5575(4) 0.6225(3) 0.0484(16) Uani 1 1 d . . . . .
C00X C 0.7212(3) 0.3876(3) 0.6990(4) 0.0517(17) Uani 1 1 d . . . . .
H00G H 0.7097 0.3778 0.7411 0.062 Uiso 1 1 calc R . . . .
H00H H 0.6913 0.3693 0.6592 0.062 Uiso 1 1 calc R . . . .
C00Y C 0.7500(2) 0.6154(4) 0.3871(4) 0.0527(18) Uani 1 1 d . . . . .
H00J H 0.7680 0.6397 0.4303 0.063 Uiso 1 1 calc R . . . .
H00L H 0.7563 0.6418 0.3487 0.063 Uiso 1 1 calc R . . . .
C00Z C 0.8795(3) 0.3421(4) 0.7649(4) 0.0562(18) Uani 1 1 d . . . . .
C010 C 0.7853(3) 0.3129(3) 0.6520(4) 0.0468(16) Uani 1 1 d . . . . .
C011 C 0.8398(3) 0.2914(3) 0.6516(4) 0.0471(16) Uani 1 1 d . . . . .
C012 C 0.8256(3) 0.3686(4) 0.7597(4) 0.0534(17) Uani 1 1 d . . . . .
H012 H 0.8209 0.3970 0.7951 0.064 Uiso 1 1 calc R . . . .
C013 C 0.8859(3) 0.3062(3) 0.7090(4) 0.0571(19) Uani 1 1 d . . . . .
H013 H 0.9232 0.2909 0.7098 0.069 Uiso 1 1 calc R . . . .
C014 C 0.8501(3) 0.2546(4) 0.5905(4) 0.0590(19) Uani 1 1 d . . . . .
H01B H 0.8133 0.2498 0.5539 0.071 Uiso 1 1 calc R . . . .
H01C H 0.8653 0.2095 0.6049 0.071 Uiso 1 1 calc R . . . .
C015 C 0.8757(3) 0.3453(4) 0.5174(4) 0.0537(18) Uani 1 1 d . . . . .
C016 C 0.5359(3) 0.5724(3) 0.3096(3) 0.0472(16) Uani 1 1 d . . . . .
C017 C 0.9524(3) 0.2809(5) 0.5880(4) 0.0734(11) Uani 1 1 d . . . . .
H017 H 0.9652 0.2449 0.6190 0.088 Uiso 1 1 calc R . . . .
C018 C 0.9153(3) 0.5637(4) 0.6222(4) 0.0546(17) Uani 1 1 d . . . . .
C019 C 0.7368(3) 0.5752(4) 0.7399(4) 0.0526(17) Uani 1 1 d . . . . .
C01A C 0.9927(3) 0.3206(4) 0.5682(5) 0.0734(11) Uani 1 1 d D . . . .
C01B C 0.5228(3) 0.2121(4) 0.7004(4) 0.062(2) Uani 1 1 d . . . . .
C01C C 0.5968(3) 0.5902(3) 0.3407(4) 0.0498(17) Uani 1 1 d . . . . .
C01D C 0.8134(3) 0.5646(3) 0.5589(3) 0.0464(16) Uani 1 1 d . . . . .
C01E C 0.9736(3) 0.3737(4) 0.5264(4) 0.0734(11) Uani 1 1 d . . . . .
H01E H 1.0011 0.4012 0.5142 0.088 Uiso 1 1 calc R . . . .
C01F C 0.7787(3) 0.5492(4) 0.3894(4) 0.0566(19) Uani 1 1 d . . . . .
H01D H 0.7579 0.5231 0.3485 0.068 Uiso 1 1 calc R . . . .
H01F H 0.8185 0.5564 0.3868 0.068 Uiso 1 1 calc R . . . .
C01G C 0.8938(3) 0.2941(4) 0.5626(4) 0.0555(19) Uani 1 1 d . . . . .
C01H C 0.7527(3) 0.5822(4) 0.5585(4) 0.0575(19) Uani 1 1 d . . . . .
H01G H 0.7477 0.6312 0.5552 0.069 Uiso 1 1 calc R . . . .
H01H H 0.7252 0.5620 0.5177 0.069 Uiso 1 1 calc R . . . .
C01I C 0.4584(3) 0.5118(4) 0.2345(4) 0.0599(19) Uani 1 1 d . . . . .
H01I H 0.4449 0.4771 0.2021 0.072 Uiso 1 1 calc R . . . .
C01J C 0.4117(3) 0.3861(4) 0.4640(3) 0.0543(18) Uani 1 1 d . . . . .
H01J H 0.3769 0.3672 0.4681 0.065 Uiso 1 1 calc R . . . .
C01K C 0.4095(3) 0.4237(4) 0.4073(4) 0.0587(19) Uani 1 1 d . . . . .
H01K H 0.3741 0.4299 0.3727 0.070 Uiso 1 1 calc R . . . .
C01L C 0.4395(3) 0.6036(4) 0.3012(3) 0.0514(17) Uani 1 1 d . . . . .
H01L H 0.4119 0.6312 0.3133 0.062 Uiso 1 1 calc R . . . .
C01M C 0.4205(3) 0.5532(4) 0.2542(3) 0.0579(19) Uani 1 1 d . . . . .
H01M H 0.3803 0.5468 0.2349 0.069 Uiso 1 1 calc R . . . .
C01N C 0.4348(3) 0.2444(4) 0.7241(4) 0.065(2) Uani 1 1 d . . . . .
H01N H 0.4001 0.2695 0.7144 0.078 Uiso 1 1 calc R . . . .
C01O C 0.5165(3) 0.5223(4) 0.2633(4) 0.062(2) Uani 1 1 d . . . . .
H01O H 0.5434 0.4943 0.2508 0.074 Uiso 1 1 calc R . . . .
C01P C 0.6496(3) 0.5689(4) 0.3367(4) 0.0563(18) Uani 1 1 d . . . . .
H01P H 0.6574 0.5330 0.3102 0.068 Uiso 1 1 calc R . . . .
C13 C 0.6724(3) 0.4376(4) 0.5300(4) 0.0749(10) Uani 1 1 d . . . . .
H13A H 0.6529 0.4806 0.5148 0.090 Uiso 1 1 calc R . . . .
H13B H 0.6485 0.4106 0.5522 0.090 Uiso 1 1 calc R . . . .
C01R C 0.8586(3) 0.5825(4) 0.6151(4) 0.0570(18) Uani 1 1 d . . . . .
H01R H 0.8506 0.6087 0.6503 0.068 Uiso 1 1 calc R . . . .
C01S C 0.5591(3) 0.2228(4) 0.6567(4) 0.0586(19) Uani 1 1 d . . . . .
C01U C 0.6102(3) 0.1982(4) 0.6479(4) 0.065(2) Uani 1 1 d . . . . .
H01U H 0.6351 0.1661 0.6756 0.077 Uiso 1 1 calc R . . . .
C01W C 0.7422(4) 0.6200(5) 0.8021(5) 0.078(3) Uani 1 1 d . . . . .
C1AA C 1.0557(6) 0.2950(7) 0.5912(8) 0.0734(11) Uani 0.45 1 d D . P D 2
C01Y C 0.5338(4) 0.1691(4) 0.7552(5) 0.083(3) Uani 1 1 d . . . . .
H01Y H 0.5677 0.1427 0.7659 0.100 Uiso 1 1 calc R . . . .
C01Z C 0.9291(4) 0.3517(6) 0.8294(5) 0.1040(17) Uani 1 1 d . . . . .
C021 C 0.4476(4) 0.2016(5) 0.7785(5) 0.080(3) Uani 1 1 d . . . . .
H021 H 0.4219 0.1978 0.8060 0.096 Uiso 1 1 calc R . . . .
C022 C 0.9214(4) 0.3012(5) 0.8809(5) 0.1040(17) Uani 1 1 d . . . . .
H02A H 0.8827 0.3055 0.8865 0.156 Uiso 1 1 calc GR . . . .
H02B H 0.9501 0.3091 0.9251 0.156 Uiso 1 1 calc GR . . . .
H02C H 0.9265 0.2563 0.8646 0.156 Uiso 1 1 calc GR . . . .
C023 C 0.9645(4) 0.5822(4) 0.6841(4) 0.0879(19) Uani 1 1 d D . . . .
C024 C 0.4969(4) 0.1638(5) 0.7944(5) 0.092(3) Uani 1 1 d . . . . .
H024 H 0.5051 0.1342 0.8325 0.110 Uiso 1 1 calc R . . . .
C025 C 0.9880(4) 0.3407(6) 0.8186(5) 0.1040(17) Uani 1 1 d . . . . .
H02D H 0.9913 0.2944 0.8047 0.156 Uiso 1 1 calc GR . . . .
H02E H 1.0180 0.3499 0.8615 0.156 Uiso 1 1 calc GR . . . .
H02F H 0.9928 0.3708 0.7825 0.156 Uiso 1 1 calc GR . . . .
C026 C 0.6916(5) 0.6093(6) 0.8318(6) 0.121(4) Uani 1 1 d . . . . .
H02G H 0.6945 0.6404 0.8698 0.182 Uiso 1 1 calc GR . . . .
H02H H 0.6923 0.5634 0.8486 0.182 Uiso 1 1 calc GR . . . .
H02I H 0.6554 0.6170 0.7959 0.182 Uiso 1 1 calc GR . . . .
C027 C 0.7428(6) 0.6921(5) 0.7857(6) 0.126(4) Uani 1 1 d . . . . .
H02J H 0.7086 0.7030 0.7479 0.189 Uiso 1 1 calc GR . . . .
H02K H 0.7775 0.7025 0.7719 0.189 Uiso 1 1 calc GR . . . .
H02L H 0.7426 0.7185 0.8263 0.189 Uiso 1 1 calc GR . . . .
C028 C 0.7948(4) 0.3438(4) 0.4133(5) 0.0848(12) Uani 1 1 d D . . . .
H02M H 0.7661 0.3780 0.3911 0.102 Uiso 1 1 calc R . . . .
H02N H 0.8269 0.3456 0.3921 0.102 Uiso 1 1 calc R . . . .
C19 C 0.4133(9) 0.1683(10) 0.4277(12) 0.097(3) Uani 0.5 1 d D . P C 2
H19 H 0.4289 0.1580 0.3909 0.117 Uiso 0.5 1 calc R . P C 2
C02B C 0.7977(5) 0.6048(7) 0.8566(6) 0.149(5) Uani 1 1 d . . . . .
H02O H 0.8006 0.6330 0.8969 0.223 Uiso 1 1 calc GR . . . .
H02P H 0.8303 0.6138 0.8384 0.223 Uiso 1 1 calc GR . . . .
H02Q H 0.7981 0.5578 0.8698 0.223 Uiso 1 1 calc GR . . . .
C02C C 0.7677(4) 0.2763(4) 0.4030(4) 0.0848(12) Uani 1 1 d D . . . .
H02R H 0.7361 0.2732 0.4250 0.102 Uiso 1 1 calc R . . . .
H02S H 0.7964 0.2411 0.4222 0.102 Uiso 1 1 calc R . . . .
C20 C 0.3731(8) 0.1298(11) 0.4387(11) 0.097(3) Uani 0.5 1 d D . P C 2
H20 H 0.3564 0.0950 0.4077 0.117 Uiso 0.5 1 calc R . P C 2
C02F C 0.9284(4) 0.4222(6) 0.8590(5) 0.1040(17) Uani 1 1 d . . . . .
H02T H 0.9312 0.4553 0.8245 0.156 Uiso 1 1 calc GR . . . .
H02U H 0.9611 0.4274 0.9001 0.156 Uiso 1 1 calc GR . . . .
H02V H 0.8924 0.4289 0.8711 0.156 Uiso 1 1 calc GR . . . .
C3 C 1.0755(7) 0.3173(8) 0.6666(8) 0.0734(11) Uani 0.45 1 d D . P D 2
H3A H 1.0516 0.2957 0.6920 0.110 Uiso 0.45 1 calc GR . P D 2
H3B H 1.0717 0.3658 0.6691 0.110 Uiso 0.45 1 calc GR . P D 2
H3C H 1.1158 0.3046 0.6868 0.110 Uiso 0.45 1 calc GR . P D 2
C4 C 1.0095(8) 0.5254(10) 0.7049(13) 0.0879(19) Uani 0.45 1 d D . P E 2
H4A H 1.0355 0.5270 0.6757 0.132 Uiso 0.45 1 calc GR . P E 2
H4B H 0.9897 0.4823 0.6992 0.132 Uiso 0.45 1 calc GR . P E 2
H4C H 1.0318 0.5311 0.7531 0.132 Uiso 0.45 1 calc GR . P E 2
C0 C 1.0621(7) 0.2185(6) 0.5888(10) 0.0734(11) Uani 0.45 1 d D . P D 2
H0A H 1.0987 0.2049 0.6211 0.110 Uiso 0.45 1 calc GR . P D 2
H0B H 1.0613 0.2048 0.5422 0.110 Uiso 0.45 1 calc GR . P D 2
H0C H 1.0302 0.1971 0.6016 0.110 Uiso 0.45 1 calc GR . P D 2
C02K C 0.7441(3) 0.2698(5) 0.3237(4) 0.0848(12) Uani 1 1 d D . . . .
H02W H 0.7690 0.2398 0.3067 0.127 Uiso 1 1 calc GR . . . .
H02X H 0.7435 0.3138 0.3025 0.127 Uiso 1 1 calc GR . . . .
H02Y H 0.7049 0.2516 0.3117 0.127 Uiso 1 1 calc GR . . . .
C0AA C 1.0908(8) 0.3302(8) 0.5494(9) 0.0734(11) Uani 0.45 1 d D . P D 2
H0AA H 1.0848 0.3784 0.5504 0.110 Uiso 0.45 1 calc GR . P D 2
H0AB H 1.0784 0.3144 0.5018 0.110 Uiso 0.45 1 calc GR . P D 2
H0AC H 1.1318 0.3202 0.5694 0.110 Uiso 0.45 1 calc GR . P D 2
C10 C 0.9938(9) 0.6464(9) 0.6686(12) 0.0879(19) Uani 0.45 1 d D . P E 2
H10A H 1.0326 0.6497 0.7005 0.132 Uiso 0.45 1 calc GR . P E 2
H10B H 0.9711 0.6853 0.6744 0.132 Uiso 0.45 1 calc GR . P E 2
H10C H 0.9964 0.6449 0.6213 0.132 Uiso 0.45 1 calc GR . P E 2
C4B C 0.9419(9) 0.5916(12) 0.7475(9) 0.0879(19) Uani 0.45 1 d D . P E 2
H4BA H 0.9221 0.5509 0.7551 0.132 Uiso 0.45 1 calc GR . P E 2
H4BB H 0.9149 0.6292 0.7395 0.132 Uiso 0.45 1 calc GR . P E 2
H4BC H 0.9743 0.6007 0.7881 0.132 Uiso 0.45 1 calc GR . P E 2
C5 C 1.0722(6) 0.2518(6) 0.6488(8) 0.0734(11) Uani 0.55 1 d D . P D 1
H5A H 1.0613 0.2617 0.6907 0.110 Uiso 0.55 1 calc GR . P D 1
H5B H 1.1134 0.2412 0.6609 0.110 Uiso 0.55 1 calc GR . P D 1
H5C H 1.0499 0.2135 0.6253 0.110 Uiso 0.55 1 calc GR . P D 1
C6 C 1.0864(5) 0.3735(6) 0.6428(7) 0.0734(11) Uani 0.55 1 d D . P D 1
H6A H 1.0810 0.4131 0.6135 0.110 Uiso 0.55 1 calc GR . P D 1
H6B H 1.1276 0.3654 0.6632 0.110 Uiso 0.55 1 calc GR . P D 1
H6C H 1.0680 0.3805 0.6795 0.110 Uiso 0.55 1 calc GR . P D 1
C7 C 1.0595(5) 0.3138(6) 0.6002(7) 0.0734(11) Uani 0.55 1 d D . P D 1
C8 C 1.0859(7) 0.2990(7) 0.5398(7) 0.0734(11) Uani 0.55 1 d D . P D 1
H8A H 1.0679 0.2589 0.5153 0.110 Uiso 0.55 1 calc GR . P D 1
H8B H 1.1274 0.2919 0.5582 0.110 Uiso 0.55 1 calc GR . P D 1
H8C H 1.0788 0.3369 0.5080 0.110 Uiso 0.55 1 calc GR . P D 1
C11 C 1.0115(6) 0.6211(9) 0.6585(9) 0.0879(19) Uani 0.55 1 d D . P E 1
H11A H 1.0430 0.6350 0.6982 0.132 Uiso 0.55 1 calc GR . P E 1
H11B H 0.9940 0.6605 0.6322 0.132 Uiso 0.55 1 calc GR . P E 1
H11C H 1.0267 0.5918 0.6291 0.132 Uiso 0.55 1 calc GR . P E 1
C4A C 0.9483(7) 0.6310(9) 0.7337(8) 0.0879(19) Uani 0.55 1 d D . P E 1
H4AA H 0.9269 0.6072 0.7608 0.132 Uiso 0.55 1 calc GR . P E 1
H4AB H 0.9242 0.6666 0.7074 0.132 Uiso 0.55 1 calc GR . P E 1
H4AC H 0.9833 0.6502 0.7645 0.132 Uiso 0.55 1 calc GR . P E 1
C12 C 0.9942(7) 0.5180(8) 0.7192(10) 0.0879(19) Uani 0.55 1 d D . P E 1
H12A H 1.0121 0.4947 0.6881 0.132 Uiso 0.55 1 calc GR . P E 1
H12B H 0.9655 0.4889 0.7301 0.132 Uiso 0.55 1 calc GR . P E 1
H12C H 1.0238 0.5298 0.7617 0.132 Uiso 0.55 1 calc GR . P E 1
C17 C 0.6844(3) 0.4003(4) 0.4701(4) 0.0749(10) Uani 1 1 d D . . . .
H17A H 0.7125 0.4262 0.4533 0.090 Uiso 1 1 calc R . . . .
H17B H 0.7024 0.3569 0.4871 0.090 Uiso 1 1 calc R . . . .
C18 C 0.6332(3) 0.3881(4) 0.4124(4) 0.0749(10) Uani 1 1 d D . . . .
H18A H 0.6435 0.3599 0.3783 0.112 Uiso 1 1 calc GR . . . .
H18B H 0.6179 0.4307 0.3913 0.112 Uiso 1 1 calc GR . . . .
H18C H 0.6039 0.3655 0.4291 0.112 Uiso 1 1 calc GR . . . .
C9A C 0.3560(8) 0.1415(10) 0.4966(11) 0.097(3) Uani 0.5 1 d D . P C 2
H9A H 0.3299 0.1121 0.5092 0.117 Uiso 0.5 1 calc R . P C 2
C1C C 0.3774(9) 0.1974(10) 0.5367(13) 0.097(3) Uani 0.5 1 d D . P C 2
H1C H 0.3607 0.2079 0.5725 0.117 Uiso 0.5 1 calc R . P C 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 N1 170.8(2) 3_666 . ?
N2 Ir1 N3 90.30(19) 3_666 . ?
N2 Ir1 N4 97.2(2) 3_666 . ?
N1 Ir1 N3 96.4(2) . . ?
N1 Ir1 N4 89.2(2) . . ?
N3 Ir1 N4 87.8(2) . . ?
C1 Ir1 N2 93.0(2) . 3_666 ?
C1 Ir1 N1 80.2(2) . . ?
C1 Ir1 N3 176.6(2) . . ?
C1 Ir1 N4 92.6(3) . . ?
C1 Ir1 C2 87.4(3) . 3_666 ?
C2 Ir1 N2 80.4(2) 3_666 3_666 ?
C2 Ir1 N1 93.1(2) 3_666 . ?
C2 Ir1 N3 92.3(2) 3_666 . ?
C2 Ir1 N4 177.6(2) 3_666 . ?
C00J O003 C13 114.0(5) . . ?
C00V O004 C01F 114.2(5) . . ?
C010 O005 C00G 112.5(5) . . ?
C015 O006 C028 114.2(5) . . ?
N009 N2 Ir1 132.1(5) . 3_666 ?
N009 N2 C01C 111.8(5) . . ?
C01C N2 Ir1 115.8(4) . 3_666 ?
N00D N1 Ir1 132.2(4) . . ?
N00D N1 C01S 112.3(5) . . ?
C01S N1 Ir1 115.5(4) . . ?
N2 N009 N00B 104.7(5) . . ?
C00T N3 Ir1 121.0(4) . . ?
C01J N3 Ir1 123.1(4) . . ?
C01J N3 C00T 116.0(6) . . ?
N009 N00B C00Y 118.9(5) . . ?
C01P N00B N009 111.8(5) . . ?
C01P N00B C00Y 128.8(6) . . ?
N00D N00C C00M 120.5(6) . . ?
C01U N00C N00D 113.3(5) . . ?
C01U N00C C00M 125.9(6) . . ?
N1 N00D N00C 104.1(5) . . ?
C01V N4 Ir1 120.7(4) . . ?
C01V N4 C9 120.0 . . ?
C9 N4 Ir1 118.8(3) . . ?
C1C N4 Ir1 126.7(10) . . ?
C1C N4 C01V 112.6(11) . . ?
N4 C01V H01V 120.0 . . ?
N4 C01V H01A 119.1 . . ?
N4 C01V C19 121.7(12) . . ?
C1A C01V N4 120.0 . . ?
C1A C01V H01V 120.0 . . ?
C19 C01V H01A 119.1 . . ?
C01V C1A H1A 120.0 . . ?
C1B C1A C01V 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1A C1B C9B 120.0 . . ?
C9B C1B H1B 120.0 . . ?
C1B C9B H9B 120.0 . . ?
C9 C9B C1B 120.0 . . ?
C9 C9B H9B 120.0 . . ?
N4 C9 H9 120.0 . . ?
C9B C9 N4 120.0 . . ?
C9B C9 H9 120.0 . . ?
C00J C00F C00X 120.1(6) . . ?
C00K C00F C00J 118.1(6) . . ?
C00K C00F C00X 121.6(6) . . ?
O005 C00G H00A 109.9 . . ?
O005 C00G H00B 109.9 . . ?
O005 C00G C00M 108.9(6) . . ?
H00A C00G H00B 108.3 . . ?
C00M C00G H00A 109.9 . . ?
C00M C00G H00B 109.9 . . ?
C01B C1 Ir1 114.7(5) . . ?
C01N C1 Ir1 129.9(6) . . ?
C01N C1 C01B 115.4(6) . . ?
C00Q C00I H00I 119.9 . . ?
C00Q C00I C00T 120.3(7) . . ?
C00T C00I H00I 119.9 . . ?
O003 C00J C00F 119.2(6) . . ?
O003 C00J C00W 119.5(6) . . ?
C00W C00J C00F 121.2(6) . . ?
C00F C00K H00K 118.8 . . ?
C00F C00K C019 122.5(7) . . ?
C019 C00K H00K 118.8 . . ?
C016 C2 Ir1 115.1(5) . 3_666 ?
C01L C2 Ir1 129.6(5) . 3_666 ?
C01L C2 C016 115.2(6) . . ?
N00C C00M C00G 112.4(6) . . ?
N00C C00M H00C 109.1 . . ?
N00C C00M H00D 109.1 . . ?
C00G C00M H00C 109.1 . . ?
C00G C00M H00D 109.1 . . ?
H00C C00M H00D 107.9 . . ?
C015 C00N C00R 120.3(6) . . ?
C01E C00N C00R 122.7(6) . . ?
C01E C00N C015 116.5(6) . . ?
C00P C00O C00R 118.8(5) . . ?
C00P C00O C00V 118.8(6) . . ?
C00V C00O C00R 122.2(6) . . ?
C00O C00P H00P 118.3 . . ?
C018 C00P C00O 123.4(6) . . ?
C018 C00P H00P 118.3 . . ?
C00I C00Q H00Q 120.7 . . ?
C00I C00Q C01K 118.7(7) . . ?
C01K C00Q H00Q 120.7 . . ?
C00N C00R C00O 110.6(5) . . ?
C00N C00R H00E 109.5 . . ?
C00N C00R H00F 109.5 . . ?
C00O C00R H00E 109.5 . . ?
C00O C00R H00F 109.5 . . ?
H00E C00R H00F 108.1 . . ?
C010 C00S C00X 121.7(6) . . ?
C010 C00S C012 118.6(6) . . ?
C012 C00S C00X 119.7(6) . . ?
N3 C00T C00I 122.3(6) . . ?
N3 C00T H00T 118.8 . . ?
C00I C00T H00T 118.8 . . ?
C00W C00U H00U 118.0 . . ?
C00W C00U C019 124.0(7) . . ?
C019 C00U H00U 118.0 . . ?
O004 C00V C00O 121.1(6) . . ?
O004 C00V C01D 119.2(5) . . ?
C01D C00V C00O 119.5(6) . . ?
C00J C00W C01H 119.0(6) . . ?
C00U C00W C00J 118.2(6) . . ?
C00U C00W C01H 122.5(7) . . ?
C00F C00X H00G 109.5 . . ?
C00F C00X H00H 109.5 . . ?
C00S C00X C00F 110.8(5) . . ?
C00S C00X H00G 109.5 . . ?
C00S C00X H00H 109.5 . . ?
H00G C00X H00H 108.1 . . ?
N00B C00Y H00J 109.0 . . ?
N00B C00Y H00L 109.0 . . ?
N00B C00Y C01F 112.8(5) . . ?
H00J C00Y H00L 107.8 . . ?
C01F C00Y H00J 109.0 . . ?
C01F C00Y H00L 109.0 . . ?
C012 C00Z C013 117.2(7) . . ?
C012 C00Z C01Z 121.1(8) . . ?
C013 C00Z C01Z 121.7(7) . . ?
O005 C010 C00S 118.3(5) . . ?
O005 C010 C011 120.7(6) . . ?
C011 C010 C00S 121.0(6) . . ?
C010 C011 C013 117.6(6) . . ?
C010 C011 C014 122.1(6) . . ?
C013 C011 C014 120.3(6) . . ?
C00S C012 H012 119.0 . . ?
C00Z C012 C00S 122.0(7) . . ?
C00Z C012 H012 119.0 . . ?
C00Z C013 C011 122.9(6) . . ?
C00Z C013 H013 118.6 . . ?
C011 C013 H013 118.6 . . ?
C011 C014 H01B 109.7 . . ?
C011 C014 H01C 109.7 . . ?
C011 C014 C01G 109.7(6) . . ?
H01B C014 H01C 108.2 . . ?
C01G C014 H01B 109.7 . . ?
C01G C014 H01C 109.7 . . ?
O006 C015 C00N 118.5(7) . . ?
C01G C015 O006 120.1(7) . . ?
C01G C015 C00N 121.3(6) . . ?
C2 C016 C01C 112.4(6) . . ?
C01O C016 C2 122.1(6) . . ?
C01O C016 C01C 125.5(6) . . ?
C01A C017 H017 119.8 . . ?
C01G C017 H017 119.8 . . ?
C01G C017 C01A 120.3(7) . . ?
C00P C018 C01R 116.4(6) . . ?
C00P C018 C023 120.7(6) . . ?
C01R C018 C023 122.8(7) . . ?
C00K C019 C01W 120.1(7) . . ?
C00U C019 C00K 115.9(6) . . ?
C00U C019 C01W 123.8(7) . . ?
C017 C01A C1AA 115.5(8) . . ?
C017 C01A C7 123.5(8) . . ?
C01E C01A C017 118.8(7) . . ?
C01E C01A C1AA 125.4(8) . . ?
C01E C01A C7 117.1(8) . . ?
C01S C01B C1 113.2(6) . . ?
C01Y C01B C1 121.0(7) . . ?
C01Y C01B C01S 125.8(7) . . ?
N2 C01C C016 116.3(6) . . ?
N2 C01C C01P 106.3(6) . . ?
C01P C01C C016 137.4(7) . . ?
C00V C01D C01H 122.1(6) . . ?
C01R C01D C00V 118.8(6) . . ?
C01R C01D C01H 119.0(6) . . ?
C00N C01E H01E 118.5 . . ?
C01A C01E C00N 123.1(7) . . ?
C01A C01E H01E 118.5 . . ?
O004 C01F C00Y 114.1(5) . . ?
O004 C01F H01D 108.7 . . ?
O004 C01F H01F 108.7 . . ?
C00Y C01F H01D 108.7 . . ?
C00Y C01F H01F 108.7 . . ?
H01D C01F H01F 107.6 . . ?
C015 C01G C014 120.4(7) . . ?
C015 C01G C017 119.6(7) . . ?
C017 C01G C014 119.8(7) . . ?
C00W C01H C01D 110.7(6) . . ?
C00W C01H H01G 109.5 . . ?
C00W C01H H01H 109.5 . . ?
C01D C01H H01G 109.5 . . ?
C01D C01H H01H 109.5 . . ?
H01G C01H H01H 108.1 . . ?
C01M C01I H01I 121.0 . . ?
C01M C01I C01O 117.9(7) . . ?
C01O C01I H01I 121.0 . . ?
N3 C01J H01J 118.1 . . ?
N3 C01J C01K 123.8(6) . . ?
C01K C01J H01J 118.1 . . ?
C00Q C01K H01K 120.5 . . ?
C01J C01K C00Q 118.9(7) . . ?
C01J C01K H01K 120.5 . . ?
C2 C01L H01L 119.0 . . ?
C01M C01L C2 122.0(7) . . ?
C01M C01L H01L 119.0 . . ?
C01I C01M H01M 119.2 . . ?
C01L C01M C01I 121.7(7) . . ?
C01L C01M H01M 119.2 . . ?
C1 C01N H01N 119.1 . . ?
C021 C01N C1 121.7(7) . . ?
C021 C01N H01N 119.1 . . ?
C016 C01O C01I 121.1(7) . . ?
C016 C01O H01O 119.5 . . ?
C01I C01O H01O 119.5 . . ?
N00B C01P C01C 105.3(6) . . ?
N00B C01P H01P 127.4 . . ?
C01C C01P H01P 127.4 . . ?
O003 C13 H13A 111.2 . . ?
O003 C13 H13B 111.2 . . ?
O003 C13 C17 102.6(6) . . ?
H13A C13 H13B 109.2 . . ?
C17 C13 H13A 111.2 . . ?
C17 C13 H13B 111.2 . . ?
C018 C01R H01R 118.6 . . ?
C01D C01R C018 122.8(7) . . ?
C01D C01R H01R 118.6 . . ?
N1 C01S C01B 116.3(6) . . ?
N1 C01S C01U 104.8(6) . . ?
C01U C01S C01B 138.7(7) . . ?
N00C C01U C01S 105.6(6) . . ?
N00C C01U H01U 127.2 . . ?
C01S C01U H01U 127.2 . . ?
C019 C01W C026 110.7(7) . . ?
C027 C01W C019 113.0(8) . . ?
C027 C01W C026 106.6(9) . . ?
C027 C01W C02B 107.3(9) . . ?
C02B C01W C019 109.7(7) . . ?
C02B C01W C026 109.3(9) . . ?
C3 C1AA C01A 101.9(11) . . ?
C3 C1AA C0 108.3(11) . . ?
C0 C1AA C01A 114.6(11) . . ?
C0AA C1AA C01A 109.6(12) . . ?
C0AA C1AA C3 110.7(11) . . ?
C0AA C1AA C0 111.4(11) . . ?
C01B C01Y H01Y 119.5 . . ?
C024 C01Y C01B 121.0(8) . . ?
C024 C01Y H01Y 119.5 . . ?
C00Z C01Z C025 113.8(9) . . ?
C00Z C01Z C02F 111.0(8) . . ?
C022 C01Z C00Z 106.9(8) . . ?
C022 C01Z C025 108.1(9) . . ?
C022 C01Z C02F 109.3(9) . . ?
C025 C01Z C02F 107.7(9) . . ?
C01N C021 H021 119.3 . . ?
C01N C021 C024 121.4(8) . . ?
C024 C021 H021 119.3 . . ?
C01Z C022 H02A 109.5 . . ?
C01Z C022 H02B 109.5 . . ?
C01Z C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C018 C023 C4 112.0(11) . . ?
C018 C023 C10 109.6(10) . . ?
C018 C023 C4B 109.8(10) . . ?
C018 C023 C11 108.6(9) . . ?
C018 C023 C4A 114.4(9) . . ?
C018 C023 C12 109.4(10) . . ?
C10 C023 C4 109.8(12) . . ?
C10 C023 C4B 111.0(13) . . ?
C4B C023 C4 104.5(13) . . ?
C4A C023 C11 104.1(11) . . ?
C4A C023 C12 113.7(11) . . ?
C12 C023 C11 106.1(10) . . ?
C01Y C024 C021 119.4(8) . . ?
C01Y C024 H024 120.3 . . ?
C021 C024 H024 120.3 . . ?
C01Z C025 H02D 109.5 . . ?
C01Z C025 H02E 109.5 . . ?
C01Z C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C01W C026 H02G 109.5 . . ?
C01W C026 H02H 109.5 . . ?
C01W C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C01W C027 H02J 109.5 . . ?
C01W C027 H02K 109.5 . . ?
C01W C027 H02L 109.5 . . ?
H02J C027 H02K 109.5 . . ?
H02J C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?
O006 C028 H02M 109.9 . . ?
O006 C028 H02N 109.9 . . ?
H02M C028 H02N 108.3 . . ?
C02C C028 O006 108.8(7) . . ?
C02C C028 H02M 109.9 . . ?
C02C C028 H02N 109.9 . . ?
C01V C19 H19 119.1 . . ?
C20 C19 C01V 121.9(18) . . ?
C20 C19 H19 119.1 . . ?
C01W C02B H02O 109.5 . . ?
C01W C02B H02P 109.5 . . ?
C01W C02B H02Q 109.5 . . ?
H02O C02B H02P 109.5 . . ?
H02O C02B H02Q 109.5 . . ?
H02P C02B H02Q 109.5 . . ?
C028 C02C H02R 111.0 . . ?
C028 C02C H02S 111.0 . . ?
C028 C02C C02K 103.8(7) . . ?
H02R C02C H02S 109.0 . . ?
C02K C02C H02R 111.0 . . ?
C02K C02C H02S 111.0 . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C9A 117.6(19) . . ?
C9A C20 H20 121.2 . . ?
C01Z C02F H02T 109.5 . . ?
C01Z C02F H02U 109.5 . . ?
C01Z C02F H02V 109.5 . . ?
H02T C02F H02U 109.5 . . ?
H02T C02F H02V 109.5 . . ?
H02U C02F H02V 109.5 . . ?
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 . . ?
C023 C4 H4A 109.5 . . ?
C023 C4 H4B 109.5 . . ?
C023 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1AA C0 H0A 109.5 . . ?
C1AA C0 H0B 109.5 . . ?
C1AA C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C02C C02K H02W 109.5 . . ?
C02C C02K H02X 109.5 . . ?
C02C C02K H02Y 109.5 . . ?
H02W C02K H02X 109.5 . . ?
H02W C02K H02Y 109.5 . . ?
H02X C02K H02Y 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C023 C10 H10A 109.5 . . ?
C023 C10 H10B 109.5 . . ?
C023 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C023 C4B H4BA 109.5 . . ?
C023 C4B H4BB 109.5 . . ?
C023 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C5 C7 C01A 109.0(9) . . ?
C6 C7 C01A 113.2(9) . . ?
C6 C7 C5 107.0(10) . . ?
C6 C7 C8 113.2(10) . . ?
C8 C7 C01A 107.1(10) . . ?
C8 C7 C5 107.0(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C023 C11 H11A 109.5 . . ?
C023 C11 H11B 109.5 . . ?
C023 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C023 C4A H4AA 109.5 . . ?
C023 C4A H4AB 109.5 . . ?
C023 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C023 C12 H12A 109.5 . . ?
C023 C12 H12B 109.5 . . ?
C023 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C17 H17A 108.7 . . ?
C13 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C13 114.2(6) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C9A H9A 120.5 . . ?
C20 C9A C1C 118.9(18) . . ?
C1C C9A H9A 120.5 . . ?
N4 C1C C9A 126.1(17) . . ?
N4 C1C H1C 117.0 . . ?
C9A C1C H1C 117.0 . . ?
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 2.033(5) 3_666 ?
Ir1 N1 2.035(5) . ?
Ir1 N3 2.124(5) . ?
Ir1 N4 2.150(5) . ?
Ir1 C1 2.009(6) . ?
Ir1 C2 2.032(7) 3_666 ?
O003 C00J 1.370(8) . ?
O003 C13 1.424(9) . ?
O004 C00V 1.369(8) . ?
O004 C01F 1.432(8) . ?
O005 C00G 1.440(8) . ?
O005 C010 1.382(8) . ?
O006 C015 1.390(8) . ?
O006 C028 1.514(10) . ?
N2 Ir1 2.033(5) 3_666 ?
N2 N009 1.308(7) . ?
N2 C01C 1.357(8) . ?
N1 N00D 1.314(7) . ?
N1 C01S 1.356(8) . ?
N009 N00B 1.354(7) . ?
N3 C00T 1.372(8) . ?
N3 C01J 1.357(8) . ?
N00B C00Y 1.466(7) . ?
N00B C01P 1.341(9) . ?
N00C N00D 1.336(7) . ?
N00C C00M 1.480(8) . ?
N00C C01U 1.314(9) . ?
N4 C01V 1.3900 . ?
N4 C9 1.3900 . ?
N4 C1C 1.337(14) . ?
C01V H01V 0.9500 . ?
C01V H01A 0.9500 . ?
C01V C1A 1.3900 . ?
C01V C19 1.423(15) . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C9 1.3900 . ?
C9 H9 0.9500 . ?
C00F C00J 1.404(9) . ?
C00F C00K 1.380(9) . ?
C00F C00X 1.525(9) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00G C00M 1.506(9) . ?
C1 C01B 1.443(10) . ?
C1 C01N 1.401(9) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.355(9) . ?
C00I C00T 1.375(9) . ?
C00J C00W 1.393(9) . ?
C00K H00K 0.9500 . ?
C00K C019 1.412(10) . ?
C2 Ir1 2.032(7) 3_666 ?
C2 C016 1.430(9) . ?
C2 C01L 1.385(9) . ?
C00M H00C 0.9900 . ?
C00M H00D 0.9900 . ?
C00N C00R 1.506(9) . ?
C00N C015 1.427(9) . ?
C00N C01E 1.389(9) . ?
C00O C00P 1.380(9) . ?
C00O C00R 1.522(9) . ?
C00O C00V 1.401(8) . ?
C00P H00P 0.9500 . ?
C00P C018 1.376(9) . ?
C00Q H00Q 0.9500 . ?
C00Q C01K 1.393(10) . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00S C00X 1.504(8) . ?
C00S C010 1.394(9) . ?
C00S C012 1.397(9) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00W 1.363(9) . ?
C00U C019 1.393(10) . ?
C00V C01D 1.397(9) . ?
C00W C01H 1.500(9) . ?
C00X H00G 0.9900 . ?
C00X H00H 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Y H00L 0.9900 . ?
C00Y C01F 1.494(9) . ?
C00Z C012 1.385(9) . ?
C00Z C013 1.390(10) . ?
C00Z C01Z 1.517(11) . ?
C010 C011 1.391(9) . ?
C011 C013 1.397(10) . ?
C011 C014 1.522(9) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H01B 0.9900 . ?
C014 H01C 0.9900 . ?
C014 C01G 1.553(9) . ?
C015 C01G 1.364(10) . ?
C016 C01C 1.476(9) . ?
C016 C01O 1.363(10) . ?
C017 H017 0.9500 . ?
C017 C01A 1.405(10) . ?
C017 C01G 1.389(9) . ?
C018 C01R 1.391(9) . ?
C018 C023 1.512(11) . ?
C019 C01W 1.525(10) . ?
C01A C01E 1.358(10) . ?
C01A C1AA 1.552(15) . ?
C01A C7 1.570(13) . ?
C01B C01S 1.433(10) . ?
C01B C01Y 1.371(10) . ?
C01C C01P 1.372(9) . ?
C01D C01H 1.509(8) . ?
C01D C01R 1.386(9) . ?
C01E H01E 0.9500 . ?
C01F H01D 0.9900 . ?
C01F H01F 0.9900 . ?
C01H H01G 0.9900 . ?
C01H H01H 0.9900 . ?
C01I H01I 0.9500 . ?
C01I C01M 1.378(10) . ?
C01I C01O 1.379(9) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.363(9) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01M 1.377(10) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C021 1.364(10) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C17 1.522(10) . ?
C01R H01R 0.9500 . ?
C01S C01U 1.388(10) . ?
C01U H01U 0.9500 . ?
C01W C026 1.525(11) . ?
C01W C027 1.485(13) . ?
C01W C02B 1.509(13) . ?
C1AA C3 1.534(14) . ?
C1AA C0 1.546(13) . ?
C1AA C0AA 1.532(13) . ?
C01Y H01Y 0.9500 . ?
C01Y C024 1.359(12) . ?
C01Z C022 1.502(14) . ?
C01Z C025 1.520(13) . ?
C01Z C02F 1.539(14) . ?
C021 H021 0.9500 . ?
C021 C024 1.373(12) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 C4 1.550(14) . ?
C023 C10 1.544(14) . ?
C023 C4B 1.547(13) . ?
C023 C11 1.584(12) . ?
C023 C4A 1.532(12) . ?
C023 C12 1.546(13) . ?
C024 H024 0.9500 . ?
C025 H02D 0.9800 . ?
C025 H02E 0.9800 . ?
C025 H02F 0.9800 . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C027 H02J 0.9800 . ?
C027 H02K 0.9800 . ?
C027 H02L 0.9800 . ?
C028 H02M 0.9900 . ?
C028 H02N 0.9900 . ?
C028 C02C 1.494(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.31(2) . ?
C02B H02O 0.9800 . ?
C02B H02P 0.9800 . ?
C02B H02Q 0.9800 . ?
C02C H02R 0.9900 . ?
C02C H02S 0.9900 . ?
C02C C02K 1.554(10) . ?
C20 H20 0.9500 . ?
C20 C9A 1.373(16) . ?
C02F H02T 0.9800 . ?
C02F H02U 0.9800 . ?
C02F H02V 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C02K H02W 0.9800 . ?
C02K H02X 0.9800 . ?
C02K H02Y 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C7 1.564(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.511(12) . ?
C7 C8 1.562(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.465(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C1C 1.396(16) . ?
C1C H1C 0.9500 . ?
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 N009 N00B -174.7(4) 3_666 . . . ?
Ir1 N2 C01C C016 -3.5(7) 3_666 . . . ?
Ir1 N2 C01C C01P 176.4(4) 3_666 . . . ?
Ir1 N1 N00D N00C -179.1(5) . . . . ?
Ir1 N1 C01S C01B 2.4(9) . . . . ?
Ir1 N1 C01S C01U 179.2(5) . . . . ?
Ir1 N3 C00T C00I 177.7(5) . . . . ?
Ir1 N3 C01J C01K -177.5(5) . . . . ?
Ir1 N4 C01V C1A -171.7(5) . . . . ?
Ir1 N4 C01V C19 168.2(14) . . . . ?
Ir1 N4 C9 C9B 171.8(5) . . . . ?
Ir1 N4 C1C C9A -167.9(17) . . . . ?
Ir1 C1 C01B C01S 0.1(9) . . . . ?
Ir1 C1 C01B C01Y 179.5(7) . . . . ?
Ir1 C1 C01N C021 -178.8(7) . . . . ?
Ir1 C2 C016 C01C -0.7(7) 3_666 . . . ?
Ir1 C2 C016 C01O -178.8(5) 3_666 . . . ?
Ir1 C2 C01L C01M 177.9(5) 3_666 . . . ?
O003 C00J C00W C00U -178.2(6) . . . . ?
O003 C00J C00W C01H -4.2(9) . . . . ?
O003 C13 C17 C18 -175.2(8) . . . . ?
O004 C00V C01D C01H 4.2(9) . . . . ?
O004 C00V C01D C01R -179.0(6) . . . . ?
O005 C00G C00M N00C -87.8(7) . . . . ?
O005 C010 C011 C013 -173.3(6) . . . . ?
O005 C010 C011 C014 8.2(10) . . . . ?
O006 C015 C01G C014 -7.7(10) . . . . ?
O006 C015 C01G C017 177.7(7) . . . . ?
O006 C028 C02C C02K 177.4(6) . . . . ?
N2 N009 N00B C00Y 174.1(5) . . . . ?
N2 N009 N00B C01P 1.2(7) . . . . ?
N2 C01C C01P N00B -1.9(7) . . . . ?
N1 C01S C01U N00C 0.1(9) . . . . ?
N009 N2 C01C C016 -177.1(5) . . . . ?
N009 N2 C01C C01P 2.8(7) . . . . ?
N009 N00B C00Y C01F 146.4(6) . . . . ?
N009 N00B C01P C01C 0.4(8) . . . . ?
N3 C01J C01K C00Q -1.1(11) . . . . ?
N00B C00Y C01F O004 -68.8(8) . . . . ?
N00D N1 C01S C01B -176.7(7) . . . . ?
N00D N1 C01S C01U 0.1(9) . . . . ?
N00D N00C C00M C00G 125.7(7) . . . . ?
N00D N00C C01U C01S -0.2(9) . . . . ?
N4 C01V C1A C1B 0.0 . . . . ?
N4 C01V C19 C20 9(3) . . . . ?
C01V N4 C9 C9B 0.0 . . . . ?
C01V N4 C1C C9A 10(3) . . . . ?
C01V C1A C1B C9B 0.0 . . . . ?
C01V C19 C20 C9A -7(4) . . . . ?
C1A C1B C9B C9 0.0 . . . . ?
C1B C9B C9 N4 0.0 . . . . ?
C9 N4 C01V C1A 0.0 . . . . ?
C00F C00J C00W C00U -1.6(9) . . . . ?
C00F C00J C00W C01H 172.4(6) . . . . ?
C00F C00K C019 C00U -2.3(9) . . . . ?
C00F C00K C019 C01W -178.2(6) . . . . ?
C00G O005 C010 C00S -107.5(6) . . . . ?
C00G O005 C010 C011 73.7(7) . . . . ?
C1 C01B C01S N1 -1.7(11) . . . . ?
C1 C01B C01S C01U -177.0(10) . . . . ?
C1 C01B C01Y C024 -0.8(16) . . . . ?
C1 C01N C021 C024 -0.4(15) . . . . ?
C00I C00Q C01K C01J 0.6(11) . . . . ?
C00J O003 C13 C17 170.5(6) . . . . ?
C00J C00F C00K C019 0.6(9) . . . . ?
C00J C00F C00X C00S 70.9(8) . . . . ?
C00J C00W C01H C01D -75.2(8) . . . . ?
C00K C00F C00J O003 178.1(5) . . . . ?
C00K C00F C00J C00W 1.5(9) . . . . ?
C00K C00F C00X C00S -103.6(7) . . . . ?
C00K C019 C01W C026 -52.9(11) . . . . ?
C00K C019 C01W C027 -172.5(8) . . . . ?
C00K C019 C01W C02B 67.8(10) . . . . ?
C2 C016 C01C N2 2.7(8) . . . . ?
C2 C016 C01C C01P -177.1(8) . . . . ?
C2 C016 C01O C01I 1.2(11) . . . . ?
C2 C01L C01M C01I -0.2(11) . . . . ?
C00M N00C N00D N1 173.9(6) . . . . ?
C00M N00C C01U C01S -173.5(7) . . . . ?
C00N C015 C01G C014 168.5(6) . . . . ?
C00N C015 C01G C017 -6.0(11) . . . . ?
C00O C00P C018 C01R 2.9(10) . . . . ?
C00O C00P C018 C023 179.4(7) . . . . ?
C00O C00V C01D C01H -170.5(6) . . . . ?
C00O C00V C01D C01R 6.4(9) . . . . ?
C00P C00O C00R C00N 60.4(8) . . . . ?
C00P C00O C00V O004 179.5(6) . . . . ?
C00P C00O C00V C01D -6.0(9) . . . . ?
C00P C018 C01R C01D -2.4(11) . . . . ?
C00P C018 C023 C4 -33.4(13) . . . . ?
C00P C018 C023 C10 88.7(12) . . . . ?
C00P C018 C023 C4B -149.1(11) . . . . ?
C00P C018 C023 C11 60.2(11) . . . . ?
C00P C018 C023 C4A 175.9(10) . . . . ?
C00P C018 C023 C12 -55.2(11) . . . . ?
C00Q C00I C00T N3 0.9(11) . . . . ?
C00R C00N C015 O006 10.8(10) . . . . ?
C00R C00N C015 C01G -165.5(7) . . . . ?
C00R C00N C01E C01A 169.4(8) . . . . ?
C00R C00O C00P C018 -174.0(6) . . . . ?
C00R C00O C00V O004 -5.4(9) . . . . ?
C00R C00O C00V C01D 169.1(6) . . . . ?
C00S C010 C011 C013 7.9(10) . . . . ?
C00S C010 C011 C014 -170.6(6) . . . . ?
C00T N3 C01J C01K 1.5(10) . . . . ?
C00T C00I C00Q C01K -0.5(11) . . . . ?
C00U C00W C01H C01D 98.6(8) . . . . ?
C00U C019 C01W C026 131.6(9) . . . . ?
C00U C019 C01W C027 12.0(12) . . . . ?
C00U C019 C01W C02B -107.7(10) . . . . ?
C00V O004 C01F C00Y -82.1(7) . . . . ?
C00V C00O C00P C018 1.3(10) . . . . ?
C00V C00O C00R C00N -114.7(7) . . . . ?
C00V C01D C01H C00W 123.8(7) . . . . ?
C00V C01D C01R C018 -2.1(10) . . . . ?
C00W C00U C019 C00K 2.2(10) . . . . ?
C00W C00U C019 C01W 177.9(7) . . . . ?
C00X C00F C00J O003 3.4(9) . . . . ?
C00X C00F C00J C00W -173.2(6) . . . . ?
C00X C00F C00K C019 175.2(6) . . . . ?
C00X C00S C010 O005 -9.2(9) . . . . ?
C00X C00S C010 C011 169.6(6) . . . . ?
C00X C00S C012 C00Z -177.0(6) . . . . ?
C00Y N00B C01P C01C -171.5(6) . . . . ?
C010 O005 C00G C00M 166.5(5) . . . . ?
C010 C00S C00X C00F -112.3(7) . . . . ?
C010 C00S C012 C00Z 0.1(10) . . . . ?
C010 C011 C013 C00Z -1.4(11) . . . . ?
C010 C011 C014 C01G 121.2(7) . . . . ?
C011 C014 C01G C015 -84.0(9) . . . . ?
C011 C014 C01G C017 90.6(8) . . . . ?
C012 C00S C00X C00F 64.7(8) . . . . ?
C012 C00S C010 O005 173.8(6) . . . . ?
C012 C00S C010 C011 -7.4(9) . . . . ?
C012 C00Z C013 C011 -5.5(11) . . . . ?
C012 C00Z C01Z C022 80.3(11) . . . . ?
C012 C00Z C01Z C025 -160.5(9) . . . . ?
C012 C00Z C01Z C02F -38.8(12) . . . . ?
C013 C00Z C012 C00S 6.1(11) . . . . ?
C013 C00Z C01Z C022 -99.2(10) . . . . ?
C013 C00Z C01Z C025 20.0(14) . . . . ?
C013 C00Z C01Z C02F 141.7(8) . . . . ?
C013 C011 C014 C01G -57.3(9) . . . . ?
C014 C011 C013 C00Z 177.2(6) . . . . ?
C015 O006 C028 C02C 98.1(8) . . . . ?
C015 C00N C00R C00O 74.5(8) . . . . ?
C015 C00N C01E C01A -3.0(12) . . . . ?
C016 C2 C01L C01M 1.0(9) . . . . ?
C016 C01C C01P N00B 177.9(7) . . . . ?
C017 C01A C01E C00N -1.9(14) . . . . ?
C017 C01A C1AA C3 -79.3(12) . . . . ?
C017 C01A C1AA C0 37.5(15) . . . . ?
C017 C01A C1AA C0AA 163.5(11) . . . . ?
C017 C01A C7 C5 6.9(14) . . . . ?
C017 C01A C7 C6 -112.1(11) . . . . ?
C017 C01A C7 C8 122.3(11) . . . . ?
C019 C00U C00W C00J -0.3(10) . . . . ?
C019 C00U C00W C01H -174.1(6) . . . . ?
C01A C017 C01G C014 -173.7(8) . . . . ?
C01A C017 C01G C015 0.9(13) . . . . ?
C01B C1 C01N C021 0.2(12) . . . . ?
C01B C01S C01U N00C 175.7(10) . . . . ?
C01B C01Y C024 C021 0.6(17) . . . . ?
C01C N2 N009 N00B -2.5(7) . . . . ?
C01C C016 C01O C01I -176.7(6) . . . . ?
C01E C00N C00R C00O -97.6(8) . . . . ?
C01E C00N C015 O006 -176.7(7) . . . . ?
C01E C00N C015 C01G 7.0(11) . . . . ?
C01E C01A C1AA C3 106.7(13) . . . . ?
C01E C01A C1AA C0 -136.5(12) . . . . ?
C01E C01A C1AA C0AA -10.5(17) . . . . ?
C01E C01A C7 C5 177.5(10) . . . . ?
C01E C01A C7 C6 58.5(13) . . . . ?
C01E C01A C7 C8 -67.1(12) . . . . ?
C01F O004 C00V C00O -80.3(7) . . . . ?
C01F O004 C00V C01D 105.2(6) . . . . ?
C01G C017 C01A C01E 3.1(14) . . . . ?
C01G C017 C01A C1AA -171.4(9) . . . . ?
C01G C017 C01A C7 173.5(9) . . . . ?
C01H C01D C01R C018 174.8(6) . . . . ?
C01J N3 C00T C00I -1.4(10) . . . . ?
C01L C2 C016 C01C 176.7(5) . . . . ?
C01L C2 C016 C01O -1.4(9) . . . . ?
C01M C01I C01O C016 -0.4(11) . . . . ?
C01N C1 C01B C01S -179.0(7) . . . . ?
C01N C1 C01B C01Y 0.4(12) . . . . ?
C01N C021 C024 C01Y 0.0(17) . . . . ?
C01O C016 C01C N2 -179.3(7) . . . . ?
C01O C016 C01C C01P 0.9(13) . . . . ?
C01O C01I C01M C01L -0.1(11) . . . . ?
C01P N00B C00Y C01F -42.2(9) . . . . ?
C13 O003 C00J C00F 90.7(8) . . . . ?
C13 O003 C00J C00W -92.6(8) . . . . ?
C01R C018 C023 C4 142.9(11) . . . . ?
C01R C018 C023 C10 -95.0(12) . . . . ?
C01R C018 C023 C4B 27.3(14) . . . . ?
C01R C018 C023 C11 -123.5(10) . . . . ?
C01R C018 C023 C4A -7.8(13) . . . . ?
C01R C018 C023 C12 121.1(10) . . . . ?
C01R C01D C01H C00W -53.0(9) . . . . ?
C01S N1 N00D N00C -0.2(8) . . . . ?
C01S C01B C01Y C024 178.5(9) . . . . ?
C01U N00C N00D N1 0.3(8) . . . . ?
C01U N00C C00M C00G -61.5(9) . . . . ?
C1AA C01A C01E C00N 172.0(10) . . . . ?
C01Y C01B C01S N1 179.0(9) . . . . ?
C01Y C01B C01S C01U 3.6(18) . . . . ?
C01Z C00Z C012 C00S -173.4(8) . . . . ?
C01Z C00Z C013 C011 174.0(8) . . . . ?
C023 C018 C01R C01D -178.9(7) . . . . ?
C028 O006 C015 C00N 71.4(8) . . . . ?
C028 O006 C015 C01G -112.3(8) . . . . ?
C19 C20 C9A C1C 7(3) . . . . ?
C20 C9A C1C N4 -9(4) . . . . ?
C7 C01A C01E C00N -172.9(9) . . . . ?
C1C N4 C01V C19 -10(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 -0.728 0.000 0.500 1473.3 509.4 '2 3CH3OH'
2 -0.148 0.500 0.000 1473.3 509.4 '2 3CH3OH'
3 0.148 0.565 0.366 9.2 0.0 ?
4 0.148 0.935 0.866 9.2 0.0 ?
5 0.852 0.065 0.134 9.2 0.0 ?
6 0.852 0.435 0.634 9.2 0.0 ?
