#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:59:02 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558256.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_1558256
loop_
_publ_author_name
'Wang, Danfeng'
'Malmberg, Robert'
'Pernik, Indrek'
'Prasad, Shyamal K. K.'
'Roemer, Max'
'Venkatesan, Koushik'
'Schmidt, Timothy W.'
'Keaveney, Sinead T.'
'Messerle, Barbara A.'
_publ_section_title
;
 Development of tethered dual catalysts: synergy between photo- and
 transition metal catalysts for enhanced catalysis.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6256
_journal_page_last               6267
_journal_paper_doi               10.1039/d0sc02703k
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'C28 H25 B F2 Ir N6 O2, C32 H12 B F24, 0.25(C5 H11), 0.25(C2.5 H1.5)'
_chemical_formula_sum            'C61.88 H40.12 B2 F26 Ir N6 O2'
_chemical_formula_weight         1607.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.733(4)
_cell_angle_beta                 105.248(4)
_cell_angle_gamma                113.314(3)
_cell_formula_units_Z            4
_cell_length_a                   18.4114(15)
_cell_length_b                   18.6821(19)
_cell_length_c                   22.004(2)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.262
_cell_volume                     6582.5(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.69
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            445914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         2.217
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1440 before and 0.0825 after correction. The Ratio of minimum to maximum transmission is 0.8303. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       plate
_exptl_crystal_F_000             3162
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.032
_refine_diff_density_max         6.499
_refine_diff_density_min         -3.699
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1785
_refine_ls_number_reflns         30329
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+41.7742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23283
_reflns_number_total             30329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02703k2.cif
_cod_data_source_block           macquarie_19nov18_0m_a
_cod_depositor_comments
;Adding full bibliography for 1558253--1558256.cif.

 Adding full bibliography for 1558253--1558256.cif.
;
_cod_original_cell_volume        6582.4(11)
_cod_database_code               1558256
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.714
_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
 C8-C10 = C8-C7 = C7-C5 = C9-C5
 1.5 with sigma of 0.02
 C4-C0AA = C4-C1AA = C3-C1AA = C3-C0AA
 1.5 with sigma of 0.02
 F1D-C17D \\sim F1E-C17D
 with sigma of 0.02
 F2D-C17D \\sim F2E-C17D
 with sigma of 0.02
 F3D-C17D \\sim F3E-C17D
 with sigma of 0.02
 F7C-C27C \\sim F0AA-C27C
 with sigma of 0.02
 F8C-C27C \\sim F2AA-C27C
 with sigma of 0.02
 F9C-C27C \\sim F1AA-C27C
 with sigma of 0.02
 F16D-C2 \\sim F16E-C2
 with sigma of 0.02
 F17D-C2 \\sim F17E-C2
 with sigma of 0.02
 F18D-C2 \\sim F18E-C2
 with sigma of 0.02
 F13C-C37C \\sim F5AA-C37C
 with sigma of 0.02
 F14C-C37C \\sim F3AA-C37C
 with sigma of 0.02
 F15C-C37C \\sim F4AA-C37C
 with sigma of 0.02
 F19D-C47D \\sim F19E-C47D
 with sigma of 0.02
 F20D-C47D \\sim F20E-C47D
 with sigma of 0.02
 F21D-C47D \\sim F21E-C47D
 with sigma of 0.02
 F1D-C17D \\sim F9AA-C17D
 with sigma of 0.02
 F2D-C17D \\sim F1BA-C17D
 with sigma of 0.02
 F3D-C17D \\sim F0BA-C17D
 with sigma of 0.02
 F1D-F2D \\sim F1D-F3D \\sim F2D-F3D \\sim F2E-F3E \\sim F2E-F0BA \\sim
F1E-F9AA \\sim F1E-F1BA \\sim F3E-
 F0BA \\sim F9AA-F1BA
 with sigma of 0.04
 C17D-F1D \\sim C17D-F2D \\sim C17D-F3D \\sim C17D-C13D \\sim C17D-F2E \\sim
C17D-F1E \\sim C17D-F3E ~
 C17D-F9AA \\sim C17D-F0BA \\sim C17D-F1BA
 with sigma of 0.02
 F16D-F18D \\sim F16D-F17E \\sim F17D-F18E \\sim F17D-F16E \\sim F18E-F16E
 with sigma of 0.04
 C2-F16D \\sim C2-F17D \\sim C2-F18D \\sim C2-C35D \\sim C2-F17E \\sim C2-F18E
\\sim C2-F16E
 with sigma of 0.02
 C10-C7 \\sim C8-C5
 with sigma of 0.02
 C7-C9 \\sim C5-C8
 with sigma of 0.02
 F17D-F16E \\sim F18D-F17E
 with sigma of 0.02
 F18E-F16E \\sim F17E-F16D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F16D) = Uanis(F17D) = Uanis(F18D) = Uanis(C2) = Uanis(F17E) = Uanis(F18E)
= Uanis(F16E)
Uanis(F13C) = Uanis(F15C) = Uanis(C37C) = Uanis(F3AA) = Uanis(F4AA) =
Uanis(F5AA) = Uanis(F14C)
Uanis(F1D) = Uanis(F2D) = Uanis(F3D) = Uanis(C17D) = Uanis(F2E) = Uanis(F1E) =
Uanis(F3E) = Uanis(F9AA) = Uanis(F0BA) = Uanis(F1BA)
Uanis(F3) = Uanis(F2) = Uanis(F1) = Uanis(C18D)
Uanis(F15C) = Uanis(F4AA) = Uanis(F3AA) = Uanis(C37C) = Uanis(F14C) =
Uanis(F5AA) = Uanis(F13C)
Uanis(F7C) = Uanis(F8C) = Uanis(F9C) = Uanis(C27C) = Uanis(F0AA) = Uanis(F1AA)
= Uanis(F2AA)
Uanis(F19D) = Uanis(F20D) = Uanis(F21D) = Uanis(C47D) = Uanis(F20E) =
Uanis(F21E) = Uanis(F19E)
4. Rigid body (RIGU) restrains
 F2E, F2D, F1E, F0BA, F1D, F1BA, F3E, F3D, F9AA, C17D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6AA, F8AA, F7AA, C47C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7AA, F8AA, F6AA, C47C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5AA, F13C, F4AA, F15C, F3AA, F14C, C37C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20E, F20D, F19E, F19D, F21E, F21D, C47D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6AA, F7AA, F8AA, C47C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F18E, F18D, F17D, F16E, F16D, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F0AA)=Sof(F1AA)=Sof(F2AA)=1-FVAR(1)
 Sof(F7C)=Sof(F8C)=Sof(F9C)=FVAR(1)
 Sof(F3AA)=Sof(F4AA)=Sof(F5AA)=1-FVAR(2)
 Sof(F13C)=Sof(F14C)=Sof(F15C)=FVAR(2)
 Sof(F20E)=Sof(F21E)=Sof(F19E)=1-FVAR(3)
 Sof(F19D)=Sof(F20D)=Sof(F21D)=FVAR(3)
 Fixed Sof: F1D(0.5) F2D(0.5) F3D(0.5) F16D(0.6) F17D(0.4) F18D(0.6) F2E(0.3)
 F1E(0.2) F3E(0.3) F17E(0.6) F18E(0.4) F16E(0.4) F9AA(0.2) F0BA(0.3) F1BA(0.2)
 C5(0.5) H5C(0.5) H5D(0.5) C7(0.5) H7C(0.5) H7D(0.5) C8(0.5) H8(0.5) C9(0.5)
 H9C(0.5) H9D(0.5) H9E(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C3(0.25)
 C4(0.5) H4C(0.25) H4D(0.25) H4E(0.25) C0AA(0.25) C1AA(0.25)
6.a Ternary CH refined with riding coordinates:
 C9B(H9B), C9A(H9A)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5C,H5D), C7(H7C,H7D)
6.c Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C11B(H11B),
 C12B(H12B), C14B(H14B), C15B(H15B), C19B(H19B), C22B(H22B), C3A(H3A), C4A(H4A),
  C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A), C14A(H14A),
 C15A(H15A), C19A(H19A), C22A(H22A), C12C(H12C), C14C(H14C), C16C(H16C),
 C22C(H22C), C24C(H24C), C26C(H26C), C32C(H32C), C34C(H34C), C36C(H36C),
 C42C(H42C), C44C(H44C), C46C(H46C), C12D(H12D), C14D(H14D), C16D(H16D),
 C22D(H22D), C24D(H24D), C26D(H26D), C32D(H32D), C34D(H34D), C36D(H36D),
 C42D(H42D), C44D(H44D), C46D(H46D), C8(H8)
6.d Idealised Me refined as rotating group:
 C25B(H25A,H25B,H25C), C26B(H26A,H26B,H26E), C27B(H27A,H27B,H27C), C28B(H28A,
 H28B,H28C), C25A(H25D,H25E,H25F), C26A(H26F,H26G,H26H), C27A(H27D,H27E,H27F),
 C28A(H28D,H28E,H28F), C9(H9C,H9D,H9E), C10(H10A,H10B,H10C), C4(H4C,H4D,H4E)
;
_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
O00W O -0.4153(3) 0.0935(3) 0.0210(2) 0.0439(11) Uani 1 1 d . . . . .
B1B B -0.3227(3) -0.3411(4) 0.0439(3) 0.0237(12) Uani 1 1 d . . . . .
C1B C -0.4931(4) 0.0146(3) 0.1419(3) 0.0291(12) Uani 1 1 d . . . . .
F1B F -0.3167(2) -0.3470(2) -0.01815(16) 0.0377(8) Uani 1 1 d . . . . .
Ir1B Ir -0.38276(2) 0.08772(2) 0.16078(2) 0.02205(6) Uani 1 1 d . . . . .
N1B N -0.2829(3) 0.1045(3) 0.2990(2) 0.0233(9) Uani 1 1 d . . . . .
O1B O -0.5607(3) -0.0290(3) 0.1304(2) 0.0367(10) Uani 1 1 d . . . . .
C2B C -0.4024(4) 0.0918(4) 0.0742(3) 0.0315(13) Uani 1 1 d . . . . .
F2B F -0.3515(2) -0.41602(18) 0.0585(2) 0.0390(9) Uani 1 1 d . . . . .
N2B N -0.3599(3) 0.0853(3) 0.2579(2) 0.0241(9) Uani 1 1 d . . . . .
C3B C -0.2849(4) 0.1059(4) 0.3597(3) 0.0341(13) Uani 1 1 d . . . . .
H3B H -0.238886 0.117466 0.396930 0.041 Uiso 1 1 calc R . . . .
N3B N -0.1990(3) 0.1758(3) 0.2387(2) 0.0221(9) Uani 1 1 d . . . . .
C4B C -0.3646(4) 0.0879(4) 0.3584(3) 0.0429(16) Uani 1 1 d . . . . .
H4B H -0.385274 0.084463 0.393943 0.052 Uiso 1 1 calc R . . . .
N4B N -0.2596(3) 0.1720(3) 0.1853(2) 0.0218(9) Uani 1 1 d . . . . .
C5B C -0.4091(4) 0.0757(4) 0.2944(3) 0.0341(13) Uani 1 1 d . . . . .
H5B H -0.467000 0.062353 0.278522 0.041 Uiso 1 1 calc R . . . .
N5B N -0.3831(3) -0.3032(2) 0.0469(2) 0.0218(9) Uani 1 1 d . . . . .
C6B C -0.1278(3) 0.2401(3) 0.2468(3) 0.0258(11) Uani 1 1 d . . . . .
H6B H -0.076821 0.255686 0.280418 0.031 Uiso 1 1 calc R . . . .
N6B N -0.2372(3) -0.2858(2) 0.0920(2) 0.0206(9) Uani 1 1 d . . . . .
C7B C -0.1420(4) 0.2795(3) 0.1976(3) 0.0286(12) Uani 1 1 d . . . . .
H7B H -0.103209 0.327106 0.190417 0.034 Uiso 1 1 calc R . . . .
C8B C -0.2246(4) 0.2354(3) 0.1607(3) 0.0257(11) Uani 1 1 d . . . . .
H8B H -0.252267 0.248500 0.123227 0.031 Uiso 1 1 calc R . . . .
C9B C -0.2147(3) 0.1116(3) 0.2744(3) 0.0229(10) Uani 1 1 d . . . . .
H9B H -0.163660 0.126508 0.312004 0.027 Uiso 1 1 calc R . . . .
C10B C -0.2317(3) 0.0335(3) 0.2353(2) 0.0216(10) Uani 1 1 d . . . . .
C11B C -0.2697(4) -0.0368(3) 0.2554(3) 0.0272(11) Uani 1 1 d . . . . .
H11B H -0.286305 -0.035835 0.292707 0.033 Uiso 1 1 calc R . . . .
C12B C -0.2836(4) -0.1084(3) 0.2214(3) 0.0284(12) Uani 1 1 d . . . . .
H12B H -0.309600 -0.156290 0.235484 0.034 Uiso 1 1 calc R . . . .
C13B C -0.2597(3) -0.1106(3) 0.1665(2) 0.0202(10) Uani 1 1 d . . . . .
C14B C -0.2204(3) -0.0398(3) 0.1474(3) 0.0234(10) Uani 1 1 d . . . . .
H14B H -0.202952 -0.040555 0.110424 0.028 Uiso 1 1 calc R . . . .
C15B C -0.2063(3) 0.0314(3) 0.1813(3) 0.0230(10) Uani 1 1 d . . . . .
H15B H -0.179016 0.079441 0.167733 0.028 Uiso 1 1 calc R . . . .
C16B C -0.2800(3) -0.1875(3) 0.1271(2) 0.0208(10) Uani 1 1 d . . . . .
C17B C -0.3613(3) -0.2311(3) 0.0854(3) 0.0221(10) Uani 1 1 d . . . . .
C18B C -0.4327(3) -0.2144(3) 0.0707(3) 0.0256(11) Uani 1 1 d . . . . .
C19B C -0.4953(3) -0.2778(3) 0.0248(3) 0.0282(12) Uani 1 1 d . . . . .
H19B H -0.550697 -0.284020 0.006046 0.034 Uiso 1 1 calc R . . . .
C20B C -0.4637(3) -0.3311(3) 0.0103(3) 0.0258(11) Uani 1 1 d . . . . .
C21B C -0.1673(3) -0.2975(3) 0.1046(3) 0.0239(11) Uani 1 1 d . . . . .
C22B C -0.1031(3) -0.2347(3) 0.1522(3) 0.0244(11) Uani 1 1 d . . . . .
H22B H -0.047812 -0.229324 0.169947 0.029 Uiso 1 1 calc R . . . .
C23B C -0.1330(3) -0.1820(3) 0.1690(3) 0.0235(11) Uani 1 1 d . . . . .
C24B C -0.2188(3) -0.2147(3) 0.1308(3) 0.0215(10) Uani 1 1 d . . . . .
C25B C -0.5069(4) -0.4056(3) -0.0391(3) 0.0339(13) Uani 1 1 d . . . . .
H25A H -0.489579 -0.445851 -0.022885 0.051 Uiso 1 1 calc GR . . . .
H25B H -0.492193 -0.394730 -0.078349 0.051 Uiso 1 1 calc GR . . . .
H25C H -0.567301 -0.425097 -0.048709 0.051 Uiso 1 1 calc GR . . . .
C26B C -0.4410(4) -0.1425(4) 0.0956(3) 0.0361(14) Uani 1 1 d . . . . .
H26A H -0.393398 -0.094575 0.094728 0.054 Uiso 1 1 calc GR . . . .
H26B H -0.442249 -0.143212 0.139857 0.054 Uiso 1 1 calc GR . . . .
H26E H -0.492725 -0.142652 0.068676 0.054 Uiso 1 1 calc GR . . . .
C27B C -0.1624(3) -0.3655(3) 0.0703(3) 0.0276(12) Uani 1 1 d . . . . .
H27A H -0.141370 -0.349641 0.034464 0.041 Uiso 1 1 calc GR . . . .
H27B H -0.218046 -0.409857 0.053810 0.041 Uiso 1 1 calc GR . . . .
H27C H -0.124672 -0.381977 0.099917 0.041 Uiso 1 1 calc GR . . . .
C28B C -0.0830(4) -0.1068(3) 0.2184(3) 0.0310(13) Uani 1 1 d . . . . .
H28A H -0.077944 -0.061061 0.197553 0.046 Uiso 1 1 calc GR . . . .
H28B H -0.027307 -0.103299 0.239274 0.046 Uiso 1 1 calc GR . . . .
H28C H -0.110969 -0.106974 0.250639 0.046 Uiso 1 1 calc GR . . . .
B1A B 0.2487(4) -0.3688(3) -0.0262(3) 0.0220(11) Uani 1 1 d . . . . .
C1A C -0.1844(4) -0.3986(4) -0.3034(3) 0.0402(15) Uani 1 1 d . . . . .
F1A F 0.30577(18) -0.30551(18) -0.04409(15) 0.0273(7) Uani 1 1 d . . . . .
Ir1A Ir -0.25437(2) -0.45981(2) -0.26065(2) 0.03027(7) Uani 1 1 d . . . . .
N1A N -0.2734(3) -0.3578(3) -0.1587(2) 0.0256(10) Uani 1 1 d . . . . .
O1A O -0.1390(4) -0.3614(4) -0.3272(3) 0.0569(14) Uani 1 1 d . . . . .
C2A C -0.2527(4) -0.5484(4) -0.3019(4) 0.0453(17) Uani 1 1 d . . . . .
F2A F 0.28880(19) -0.41239(19) 0.00432(15) 0.0266(7) Uani 1 1 d . . . . .
N2A N -0.2643(3) -0.3634(3) -0.2177(2) 0.0257(10) Uani 1 1 d . . . . .
O2A O -0.2530(4) -0.6037(3) -0.3280(3) 0.0681(18) Uani 1 1 d . . . . .
C3A C -0.2844(3) -0.2922(3) -0.1439(3) 0.0305(12) Uani 1 1 d . . . . .
H3A H -0.291050 -0.274917 -0.105010 0.037 Uiso 1 1 calc R . . . .
N3A N -0.3267(3) -0.4936(3) -0.1513(3) 0.0354(12) Uani 1 1 d . . . . .
C4A C -0.2842(4) -0.2556(3) -0.1957(3) 0.0348(14) Uani 1 1 d . . . . .
H4A H -0.291218 -0.208294 -0.200224 0.042 Uiso 1 1 calc R . . . .
N4A N -0.3293(3) -0.5247(3) -0.2110(3) 0.0389(13) Uani 1 1 d . . . . .
C5A C -0.2717(4) -0.3014(3) -0.2402(3) 0.0324(13) Uani 1 1 d . . . . .
H5A H -0.268756 -0.290168 -0.281203 0.039 Uiso 1 1 calc R . . . .
N5A N 0.1747(3) -0.4220(3) -0.0852(2) 0.0205(9) Uani 1 1 d . . . . .
C6A C -0.3853(4) -0.5450(5) -0.1298(4) 0.0479(19) Uani 1 1 d . . . . .
H6A H -0.395377 -0.536306 -0.090436 0.058 Uiso 1 1 calc R . . . .
N6A N 0.2127(3) -0.3365(2) 0.0197(2) 0.0206(9) Uani 1 1 d . . . . .
C7A C -0.4275(4) -0.6125(4) -0.1767(4) 0.051(2) Uani 1 1 d . . . . .
H7A H -0.472317 -0.660019 -0.175593 0.062 Uiso 1 1 calc R . . . .
C8A C -0.3925(4) -0.5982(4) -0.2257(4) 0.0477(19) Uani 1 1 d . . . . .
H8A H -0.410528 -0.634992 -0.264354 0.057 Uiso 1 1 calc R . . . .
C9A C -0.2637(3) -0.4149(3) -0.1186(3) 0.0265(11) Uani 1 1 d . . . . .
H9A H -0.273371 -0.401745 -0.077499 0.032 Uiso 1 1 calc R . . . .
C10A C -0.1759(3) -0.4106(3) -0.1026(2) 0.0221(10) Uani 1 1 d . . . . .
C11A C -0.1101(3) -0.3424(3) -0.1056(3) 0.0225(10) Uani 1 1 d . . . . .
H11A H -0.119877 -0.298955 -0.119400 0.027 Uiso 1 1 calc R . . . .
C12A C -0.0306(3) -0.3379(3) -0.0886(3) 0.0230(11) Uani 1 1 d . . . . .
H12A H 0.014408 -0.290991 -0.090347 0.028 Uiso 1 1 calc R . . . .
C13A C -0.0154(3) -0.4016(3) -0.0687(2) 0.0192(10) Uani 1 1 d . . . . .
C14A C -0.0814(3) -0.4687(3) -0.0647(3) 0.0248(11) Uani 1 1 d . . . . .
H14A H -0.071780 -0.511952 -0.050122 0.030 Uiso 1 1 calc R . . . .
C15A C -0.1615(3) -0.4733(3) -0.0817(3) 0.0255(11) Uani 1 1 d . . . . .
H15A H -0.206418 -0.519591 -0.078958 0.031 Uiso 1 1 calc R . . . .
C16A C 0.0705(3) -0.3952(3) -0.0526(2) 0.0183(9) Uani 1 1 d . . . . .
C17A C 0.1292(3) -0.3501(3) 0.0062(2) 0.0193(10) Uani 1 1 d . . . . .
C18A C 0.1220(3) -0.3112(3) 0.0612(3) 0.0230(10) Uani 1 1 d . . . . .
C19A C 0.2010(3) -0.2751(3) 0.1052(3) 0.0268(11) Uani 1 1 d . . . . .
H19A H 0.215657 -0.245115 0.146631 0.032 Uiso 1 1 calc R . . . .
C20A C 0.2559(3) -0.2901(3) 0.0783(3) 0.0254(11) Uani 1 1 d . . . . .
C21A C 0.1784(3) -0.4623(3) -0.1370(3) 0.0241(11) Uani 1 1 d . . . . .
C22A C 0.1002(3) -0.4978(3) -0.1830(3) 0.0252(11) Uani 1 1 d . . . . .
H22A H 0.086647 -0.529639 -0.223370 0.030 Uiso 1 1 calc R . . . .
C23A C 0.0455(3) -0.4792(3) -0.1605(3) 0.0225(10) Uani 1 1 d . . . . .
C24A C 0.0927(3) -0.4312(3) -0.0980(2) 0.0191(10) Uani 1 1 d . . . . .
C25A C 0.3482(3) -0.2573(4) 0.1055(3) 0.0336(13) Uani 1 1 d . . . . .
H25D H 0.367198 -0.294881 0.089799 0.050 Uiso 1 1 calc GR . . . .
H25E H 0.364325 -0.248839 0.152416 0.050 Uiso 1 1 calc GR . . . .
H25F H 0.373822 -0.206652 0.092121 0.050 Uiso 1 1 calc GR . . . .
C26A C 0.0457(4) -0.3102(4) 0.0726(3) 0.0295(12) Uani 1 1 d . . . . .
H26F H 0.023586 -0.281757 0.042586 0.044 Uiso 1 1 calc GR . . . .
H26G H 0.060114 -0.283315 0.116758 0.044 Uiso 1 1 calc GR . . . .
H26H H 0.003486 -0.364815 0.066035 0.044 Uiso 1 1 calc GR . . . .
C27A C 0.2571(4) -0.4646(4) -0.1407(3) 0.0315(12) Uani 1 1 d . . . . .
H27D H 0.300340 -0.410276 -0.133203 0.047 Uiso 1 1 calc GR . . . .
H27E H 0.247474 -0.492698 -0.183278 0.047 Uiso 1 1 calc GR . . . .
H27F H 0.275405 -0.492386 -0.107931 0.047 Uiso 1 1 calc GR . . . .
C28A C -0.0445(3) -0.5037(4) -0.1974(3) 0.0308(13) Uani 1 1 d . . . . .
H28D H -0.055056 -0.524334 -0.242458 0.046 Uiso 1 1 calc GR . . . .
H28E H -0.057337 -0.457663 -0.194482 0.046 Uiso 1 1 calc GR . . . .
H28F H -0.079928 -0.545098 -0.179222 0.046 Uiso 1 1 calc GR . . . .
B1C B 0.7697(4) 0.5303(4) 0.4635(3) 0.0240(12) Uani 1 1 d . . . . .
F1C F 0.5032(2) 0.3617(2) 0.51940(19) 0.0429(9) Uani 1 1 d . . . . .
F2C F 0.5738(3) 0.3960(3) 0.6182(2) 0.0580(12) Uani 1 1 d . . . . .
F3C F 0.4794(3) 0.4364(3) 0.5813(2) 0.0513(10) Uani 1 1 d . . . . .
F4C F 0.7636(2) 0.7597(2) 0.6229(2) 0.0489(10) Uani 1 1 d . . . . .
F5C F 0.6353(3) 0.7214(2) 0.6140(2) 0.0489(10) Uani 1 1 d . . . . .
F6C F 0.6767(3) 0.7544(2) 0.5336(2) 0.0504(10) Uani 1 1 d . . . . .
F7C F 1.0815(6) 0.7768(7) 0.5805(5) 0.0514(9) Uani 0.460(11) 1 d D . . A 1
F8C F 0.9946(6) 0.8095(7) 0.6048(5) 0.0514(9) Uani 0.460(11) 1 d D . . A 1
F9C F 1.0634(7) 0.8740(6) 0.5436(5) 0.0514(9) Uani 0.460(11) 1 d D . . A 1
F10C F 0.8185(3) 0.7095(3) 0.2839(2) 0.0572(12) Uani 1 1 d . . . . .
C11C C 0.7142(3) 0.5469(3) 0.5052(3) 0.0246(11) Uani 1 1 d . . . . .
F11C F 0.9506(2) 0.7804(2) 0.31213(18) 0.0427(9) Uani 1 1 d . . . . .
C12C C 0.6539(3) 0.4838(3) 0.5210(3) 0.0265(11) Uani 1 1 d . . . . .
H12C H 0.646881 0.431324 0.508058 0.032 Uiso 1 1 calc R . . . .
F12C F 0.8996(3) 0.6549(2) 0.28076(19) 0.0479(10) Uani 1 1 d . . . . .
C13C C 0.6038(3) 0.4947(3) 0.5547(3) 0.0268(11) Uani 1 1 d . . . . .
F13C F 0.4558(4) 0.4321(5) 0.2885(3) 0.0522(9) Uani 0.717(10) 1 d D U . B 1
C14C C 0.6129(3) 0.5697(4) 0.5761(3) 0.0294(12) Uani 1 1 d . . . . .
H14C H 0.580161 0.577553 0.600550 0.035 Uiso 1 1 calc R . . . .
F14C F 0.5357(4) 0.5443(4) 0.2739(4) 0.0522(9) Uani 0.717(10) 1 d D U . B 1
C15C C 0.6719(3) 0.6338(4) 0.5606(3) 0.0280(12) Uani 1 1 d . . . . .
F15C F 0.4873(5) 0.4399(5) 0.2006(3) 0.0522(9) Uani 0.717(10) 1 d D U . B 1
C16C C 0.7205(3) 0.6223(3) 0.5255(3) 0.0261(11) Uani 1 1 d . . . . .
H16C H 0.759145 0.667119 0.514924 0.031 Uiso 1 1 calc R . . . .
F16C F 0.7848(2) 0.3767(2) 0.25620(18) 0.0382(8) Uani 1 1 d . . . . .
C17C C 0.5409(4) 0.4234(4) 0.5690(3) 0.0336(13) Uani 1 1 d . . . . .
F17C F 0.6575(2) 0.2978(2) 0.20395(17) 0.0390(8) Uani 1 1 d . . . . .
C18C C 0.6860(4) 0.7172(4) 0.5816(3) 0.0348(13) Uani 1 1 d . . . . .
F18C F 0.7170(3) 0.2803(2) 0.29578(19) 0.0446(9) Uani 1 1 d . . . . .
C21C C 0.8370(3) 0.6136(3) 0.4530(3) 0.0247(11) Uani 1 1 d . . . . .
C22C C 0.8975(3) 0.6748(3) 0.5042(3) 0.0249(11) Uani 1 1 d . . . . .
H22C H 0.897157 0.668730 0.546649 0.030 Uiso 1 1 calc R . . . .
F22C F 1.0751(2) 0.5700(3) 0.5950(2) 0.0554(12) Uani 1 1 d . . . . .
C23C C 0.9574(3) 0.7432(3) 0.4958(3) 0.0280(12) Uani 1 1 d . . . . .
F23C F 1.0610(3) 0.4706(3) 0.6427(2) 0.0605(12) Uani 1 1 d . . . . .
C24C C 0.9590(4) 0.7568(3) 0.4347(3) 0.0302(12) Uani 1 1 d . . . . .
H24C H 1.000164 0.803674 0.428672 0.036 Uiso 1 1 calc R . . . .
F24C F 1.0256(2) 0.5593(3) 0.67320(19) 0.0498(10) Uani 1 1 d . . . . .
C25C C 0.8982(3) 0.6993(3) 0.3830(3) 0.0273(11) Uani 1 1 d . . . . .
C26C C 0.8401(3) 0.6295(3) 0.3923(3) 0.0262(11) Uani 1 1 d . . . . .
H26C H 0.800474 0.590790 0.355666 0.031 Uiso 1 1 calc R . . . .
C27C C 1.0214(5) 0.8025(5) 0.5527(4) 0.0514(9) Uani 1 1 d D . . . .
C28C C 0.8923(4) 0.7114(4) 0.3156(3) 0.0333(13) Uani 1 1 d . . . . .
C31C C 0.7078(3) 0.4780(3) 0.3925(3) 0.0212(10) Uani 1 1 d . . . . .
C32C C 0.6377(3) 0.4880(3) 0.3592(3) 0.0246(11) Uani 1 1 d . . . . .
H32C H 0.620582 0.521257 0.380609 0.029 Uiso 1 1 calc R . . . .
C33C C 0.5922(3) 0.4510(3) 0.2956(3) 0.0271(11) Uani 1 1 d . . . . .
C34C C 0.6141(3) 0.4011(3) 0.2622(3) 0.0247(11) Uani 1 1 d . . . . .
H34C H 0.583397 0.376235 0.218693 0.030 Uiso 1 1 calc R . . . .
C35C C 0.6823(3) 0.3890(3) 0.2947(3) 0.0222(10) Uani 1 1 d . . . . .
C36C C 0.7283(3) 0.4271(3) 0.3582(2) 0.0211(10) Uani 1 1 d . . . . .
H36C H 0.775388 0.418178 0.378911 0.025 Uiso 1 1 calc R . . . .
C37C C 0.5189(5) 0.4658(5) 0.2631(4) 0.0522(9) Uani 1 1 d D U . . .
C38C C 0.7096(4) 0.3360(3) 0.2629(3) 0.0280(12) Uani 1 1 d . . . . .
C41C C 0.8176(3) 0.4804(3) 0.5020(3) 0.0249(11) Uani 1 1 d . . . . .
C42C C 0.7762(4) 0.3974(3) 0.4970(3) 0.0281(12) Uani 1 1 d . . . . .
H42C H 0.719516 0.370496 0.470951 0.034 Uiso 1 1 calc R . . . .
C43C C 0.8144(4) 0.3535(4) 0.5281(3) 0.0314(12) Uani 1 1 d . . . . .
C44C C 0.8971(4) 0.3908(4) 0.5684(3) 0.0335(13) Uani 1 1 d . . . . .
H44C H 0.924038 0.361228 0.589992 0.040 Uiso 1 1 calc R . . . .
C45C C 0.9376(4) 0.4716(4) 0.5755(3) 0.0289(12) Uani 1 1 d . . . . .
C46C C 0.8998(3) 0.5152(3) 0.5430(3) 0.0278(11) Uani 1 1 d . . . . .
H46C H 0.930967 0.571017 0.548799 0.033 Uiso 1 1 calc R . . . .
C47C C 0.7675(5) 0.2664(4) 0.5197(3) 0.0441(15) Uani 1 1 d . U . . .
C48C C 1.0244(4) 0.5162(4) 0.6206(3) 0.0358(14) Uani 1 1 d . . . . .
B1D B 0.2129(4) -0.0157(3) 0.2013(3) 0.0200(11) Uani 1 1 d . . . . .
F1D F 0.2067(5) 0.0520(6) 0.4423(4) 0.0535(10) Uani 0.5 1 d D U . C 1
F2D F 0.0993(6) -0.0590(5) 0.4047(5) 0.0535(10) Uani 0.5 1 d D U . C 1
F3D F 0.0849(6) 0.0485(6) 0.4298(5) 0.0535(10) Uani 0.5 1 d D U . C 1
F7D F -0.0884(2) -0.0845(2) 0.04913(18) 0.0406(9) Uani 1 1 d . . . . .
F8D F -0.1155(2) -0.1983(2) -0.00179(19) 0.0414(9) Uani 1 1 d . . . . .
F9D F -0.0802(2) -0.0969(2) -0.04609(18) 0.0423(9) Uani 1 1 d . . . . .
F10D F 0.1404(2) -0.1643(2) -0.08289(17) 0.0414(9) Uani 1 1 d . . . . .
C11D C 0.1651(3) 0.0178(3) 0.2413(2) 0.0195(10) Uani 1 1 d . . . . .
F11D F 0.2469(2) -0.05683(19) -0.03169(17) 0.0322(7) Uani 1 1 d . . . . .
C12D C 0.1633(3) 0.0048(3) 0.3032(3) 0.0246(11) Uani 1 1 d . . . . .
H12D H 0.189701 -0.026252 0.322710 0.029 Uiso 1 1 calc R . . . .
F12D F 0.2350(3) -0.1656(2) -0.00147(19) 0.0433(9) Uani 1 1 d . . . . .
C13D C 0.1246(4) 0.0351(3) 0.3370(3) 0.0288(12) Uani 1 1 d D . . . .
F13D F 0.3608(3) 0.1947(3) 0.0636(2) 0.0461(10) Uani 1 1 d . . . . .
C14D C 0.0840(3) 0.0793(3) 0.3095(3) 0.0304(12) Uani 1 1 d . . . . .
H14D H 0.055600 0.098733 0.331602 0.036 Uiso 1 1 calc R . . . .
F14D F 0.4241(3) 0.1213(3) 0.0643(2) 0.0505(11) Uani 1 1 d . . . . .
C15D C 0.0859(3) 0.0944(3) 0.2492(3) 0.0259(11) Uani 1 1 d . . . . .
F15D F 0.4913(3) 0.2409(3) 0.1144(2) 0.0706(16) Uani 1 1 d . . . . .
C16D C 0.1263(3) 0.0652(3) 0.2163(3) 0.0222(10) Uani 1 1 d . . . . .
H16D H 0.127669 0.077932 0.175368 0.027 Uiso 1 1 calc R . . . .
F16D F 0.4936(5) 0.2870(4) 0.3442(4) 0.0417(7) Uani 0.6 1 d D U . D 1
C17D C 0.1246(4) 0.0182(4) 0.4004(3) 0.0535(10) Uani 1 1 d D U . . .
F17D F 0.5656(6) 0.2072(6) 0.3511(6) 0.0417(7) Uani 0.4 1 d D U . D 2
C18D C 0.0413(6) 0.1395(6) 0.2178(5) 0.0642(7) Uani 1 1 d . . . . .
F18D F 0.4617(4) 0.1875(4) 0.3872(3) 0.0417(7) Uani 0.6 1 d D U . D 1
F19D F 0.4473(5) -0.1178(6) 0.2431(4) 0.0405(7) Uani 0.577(14) 1 d D U . E 1
F20D F 0.4673(4) -0.0862(6) 0.3426(4) 0.0405(7) Uani 0.577(14) 1 d D U . E 1
C21D C 0.1544(3) -0.0575(3) 0.1271(2) 0.0190(10) Uani 1 1 d . . . . .
F21D F 0.4175(5) -0.2116(5) 0.2983(5) 0.0405(7) Uani 0.577(14) 1 d D U . E 1
C22D C 0.0704(3) -0.0736(3) 0.1014(2) 0.0189(10) Uani 1 1 d . . . . .
H22D H 0.042594 -0.062440 0.128875 0.023 Uiso 1 1 calc R . . . .
F22D F 0.1337(2) -0.3337(2) 0.30275(18) 0.0376(8) Uani 1 1 d . . . . .
C23D C 0.0258(3) -0.1056(3) 0.0365(3) 0.0220(10) Uani 1 1 d . . . . .
F23D F 0.0953(2) -0.2474(2) 0.33353(18) 0.0400(9) Uani 1 1 d . . . . .
C24D C 0.0640(3) -0.1231(3) -0.0055(3) 0.0233(11) Uani 1 1 d . . . . .
H24D H 0.034754 -0.142558 -0.049993 0.028 Uiso 1 1 calc R . . . .
F24D F 0.0474(2) -0.3053(2) 0.23432(18) 0.0393(9) Uani 1 1 d . . . . .
C25D C 0.1461(3) -0.1113(3) 0.0198(2) 0.0213(10) Uani 1 1 d . . . . .
C26D C 0.1896(3) -0.0809(3) 0.0846(2) 0.0200(10) Uani 1 1 d . . . . .
H26D H 0.244933 -0.075784 0.100703 0.024 Uiso 1 1 calc R . . . .
C27D C -0.0635(3) -0.1208(3) 0.0099(3) 0.0264(11) Uani 1 1 d . . . . .
C28D C 0.1912(4) -0.1253(3) -0.0234(3) 0.0273(11) Uani 1 1 d . . . . .
C31D C 0.2992(3) 0.0606(3) 0.2051(3) 0.0217(10) Uani 1 1 d . . . . .
C32D C 0.3224(3) 0.0882(3) 0.1528(3) 0.0209(10) Uani 1 1 d . . . . .
H32D H 0.284900 0.062881 0.110858 0.025 Uiso 1 1 calc R . . . .
C33D C 0.3990(3) 0.1518(3) 0.1597(3) 0.0237(11) Uani 1 1 d . . . . .
C34D C 0.4543(3) 0.1911(3) 0.2200(3) 0.0290(12) Uani 1 1 d . . . . .
H34D H 0.506608 0.233717 0.224650 0.035 Uiso 1 1 calc R . . . .
C35D C 0.4326(3) 0.1674(3) 0.2740(3) 0.0291(12) Uani 1 1 d D . . . .
C36D C 0.3562(3) 0.1027(3) 0.2659(3) 0.0242(11) Uani 1 1 d . . . . .
H36D H 0.342236 0.086644 0.302998 0.029 Uiso 1 1 calc R . . . .
C37D C 0.4190(3) 0.1778(3) 0.1014(3) 0.0286(12) Uani 1 1 d . . . . .
C41D C 0.2348(3) -0.0842(3) 0.2337(2) 0.0209(10) Uani 1 1 d . . . . .
C42D C 0.3129(3) -0.0858(3) 0.2482(3) 0.0225(10) Uani 1 1 d . . . . .
H42D H 0.357446 -0.043991 0.240152 0.027 Uiso 1 1 calc R . . . .
C43D C 0.3273(3) -0.1471(3) 0.2743(3) 0.0252(11) Uani 1 1 d . . . . .
C44D C 0.2648(4) -0.2085(3) 0.2875(3) 0.0269(11) Uani 1 1 d . . . . .
H44D H 0.275146 -0.249249 0.306403 0.032 Uiso 1 1 calc R . . . .
C45D C 0.1866(3) -0.2093(3) 0.2725(3) 0.0244(11) Uani 1 1 d . . . . .
C46D C 0.1722(3) -0.1488(3) 0.2454(3) 0.0225(10) Uani 1 1 d . . . . .
H46D H 0.117475 -0.151767 0.234471 0.027 Uiso 1 1 calc R . . . .
C47D C 0.4128(4) -0.1434(4) 0.2905(3) 0.0405(7) Uani 1 1 d D U . . .
C48D C 0.1163(4) -0.2732(3) 0.2859(3) 0.0294(12) Uani 1 1 d . . . . .
C2 C 0.4905(4) 0.2118(3) 0.3374(3) 0.0417(7) Uani 1 1 d D U . . .
F2E F 0.0630(9) -0.0525(7) 0.3977(7) 0.0535(10) Uani 0.3 1 d D U . C 2
F1E F 0.1322(14) -0.0513(10) 0.4122(12) 0.0535(10) Uani 0.2 1 d D U . C 3
F3E F 0.1174(10) 0.0763(8) 0.4366(7) 0.0535(10) Uani 0.3 1 d D U . C 2
F0AA F 1.0616(6) 0.7685(5) 0.5951(4) 0.0514(9) Uani 0.540(11) 1 d D . . A 2
F1AA F 1.0858(6) 0.8583(5) 0.5391(4) 0.0514(9) Uani 0.540(11) 1 d D . . A 2
F2AA F 0.9888(5) 0.8353(6) 0.5864(5) 0.0514(9) Uani 0.540(11) 1 d D . . A 2
F17E F 0.5705(4) 0.2303(4) 0.3407(4) 0.0417(7) Uani 0.6 1 d D . . D 1
F18E F 0.4798(6) 0.1704(6) 0.3844(5) 0.0417(7) Uani 0.4 1 d D U . D 2
F16E F 0.5058(8) 0.2853(6) 0.3576(6) 0.0417(7) Uani 0.4 1 d D U . D 2
F3AA F 0.5463(9) 0.5388(9) 0.2462(9) 0.0522(9) Uani 0.283(10) 1 d D U . B 2
F4AA F 0.4719(11) 0.4126(11) 0.2074(7) 0.0522(9) Uani 0.283(10) 1 d D U . B 2
F5AA F 0.4677(10) 0.4697(13) 0.2944(8) 0.0522(9) Uani 0.283(10) 1 d D U . B 2
F20E F 0.4570(6) -0.1158(9) 0.3517(5) 0.0405(7) Uani 0.423(14) 1 d D U . E 2
F21E F 0.4058(7) -0.2201(6) 0.2757(7) 0.0405(7) Uani 0.423(14) 1 d D U . E 2
F19E F 0.4609(7) -0.1049(8) 0.2572(6) 0.0405(7) Uani 0.423(14) 1 d D U . E 2
F6AA F 0.7418(3) 0.2443(2) 0.5697(2) 0.0630(13) Uani 1 1 d . U . F 2
F7AA F 0.7003(4) 0.2349(3) 0.4686(2) 0.0833(19) Uani 1 1 d . U . G 2
F8AA F 0.8139(4) 0.2273(3) 0.5138(3) 0.0801(16) Uani 1 1 d . U . H 2
F9AA F 0.0488(10) 0.0010(14) 0.4106(10) 0.0535(10) Uani 0.2 1 d D U . C 3
F0BA F 0.1953(8) 0.0188(9) 0.4398(7) 0.0535(10) Uani 0.3 1 d D U . C 2
F1BA F 0.1804(12) 0.0707(11) 0.4525(8) 0.0535(10) Uani 0.2 1 d D U . C 3
F1 F -0.0214(3) 0.0950(3) 0.1621(3) 0.0642(7) Uani 1 1 d . . . I 1
F2 F -0.0014(3) 0.1590(3) 0.2510(3) 0.0642(7) Uani 1 1 d . . . J 1
F3 F 0.0864(3) 0.2023(3) 0.1987(3) 0.0642(7) Uani 1 1 d . . . K 1
C5 C 0.3199(9) 0.2616(10) 0.6259(8) 0.072(6) Uani 0.5 1 d D . . . .
H5C H 0.335877 0.306371 0.602882 0.086 Uiso 0.5 1 calc R . . . .
H5D H 0.313646 0.282062 0.665895 0.086 Uiso 0.5 1 calc R . . . .
C7 C 0.2346(9) 0.1997(9) 0.5848(8) 0.078(6) Uani 0.5 1 d D . . . .
H7C H 0.199651 0.227812 0.569399 0.093 Uiso 0.5 1 calc R . . . .
H7D H 0.241412 0.175429 0.546604 0.093 Uiso 0.5 1 calc R . . . .
C8 C 0.1892(14) 0.1371(10) 0.6123(10) 0.087(8) Uani 0.5 1 d D . . . .
H8 H 0.210735 0.147290 0.657850 0.105 Uiso 0.5 1 calc R . . . .
C9 C 0.3888(14) 0.241(2) 0.6439(11) 0.135(13) Uani 0.5 1 d D . . . .
H9C H 0.429659 0.269150 0.622865 0.202 Uiso 0.5 1 calc GR . . . .
H9D H 0.368759 0.183570 0.630674 0.202 Uiso 0.5 1 calc GR . . . .
H9E H 0.414942 0.256052 0.690586 0.202 Uiso 0.5 1 calc GR . . . .
C10 C 0.1209(15) 0.0647(15) 0.5877(10) 0.111(9) Uani 0.5 1 d D . . . .
H10A H 0.083805 0.068148 0.548047 0.167 Uiso 0.5 1 calc GR . . . .
H10B H 0.090903 0.050584 0.619082 0.167 Uiso 0.5 1 calc GR . . . .
H10C H 0.139434 0.023910 0.578443 0.167 Uiso 0.5 1 calc GR . . . .
C3 C 0.500000 0.000000 0.500000 0.063(7) Uani 0.5 2 d DS T P . .
C4 C 0.3558(9) -0.0143(12) 0.4357(9) 0.072(6) Uani 0.5 1 d D . . . .
H4C H 0.338564 -0.059461 0.401435 0.108 Uiso 0.25 1 calc GR . . L 1
H4D H 0.332456 0.022027 0.418980 0.108 Uiso 0.25 1 calc GR . . L 1
H4E H 0.335419 -0.033490 0.471107 0.108 Uiso 0.25 1 calc GR . . L 1
C0AA C 0.4472(12) 0.0278(15) 0.4590(13) 0.052(8) Uani 0.25 1 d D . . M 1
C1AA C 0.4100(10) -0.0392(18) 0.4791(14) 0.056(8) Uani 0.25 1 d D . . M 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
F1B B1B N5B 109.0(5) . . ?
F1B B1B N6B 109.8(4) . . ?
F2B B1B F1B 108.9(5) . . ?
F2B B1B N5B 110.7(4) . . ?
F2B B1B N6B 111.1(5) . . ?
N6B B1B N5B 107.3(4) . . ?
O1B C1B Ir1B 179.0(5) . . ?
C1B Ir1B N2B 91.7(2) . . ?
C1B Ir1B N4B 177.6(2) . . ?
C2B Ir1B C1B 88.9(3) . . ?
C2B Ir1B N2B 179.0(2) . . ?
C2B Ir1B N4B 92.8(2) . . ?
N2B Ir1B N4B 86.56(17) . . ?
N2B N1B C9B 120.3(4) . . ?
C3B N1B N2B 110.2(5) . . ?
C3B N1B C9B 129.1(5) . . ?
O00W C2B Ir1B 179.2(7) . . ?
N1B N2B Ir1B 123.0(3) . . ?
C5B N2B Ir1B 130.8(4) . . ?
C5B N2B N1B 105.7(5) . . ?
N1B C3B C4B 107.9(6) . . ?
N4B N3B C9B 120.3(4) . . ?
C6B N3B N4B 110.4(4) . . ?
C6B N3B C9B 129.1(5) . . ?
C3B C4B C5B 105.3(6) . . ?
N3B N4B Ir1B 122.6(3) . . ?
C8B N4B Ir1B 130.9(4) . . ?
C8B N4B N3B 106.1(4) . . ?
N2B C5B C4B 110.9(6) . . ?
C17B N5B B1B 125.2(4) . . ?
C20B N5B B1B 126.4(5) . . ?
C20B N5B C17B 108.3(4) . . ?
N3B C6B C7B 107.4(5) . . ?
C21B N6B B1B 126.3(4) . . ?
C21B N6B C24B 108.2(4) . . ?
C24B N6B B1B 125.5(4) . . ?
C6B C7B C8B 105.9(5) . . ?
N4B C8B C7B 110.2(5) . . ?
N1B C9B C10B 111.7(4) . . ?
N3B C9B N1B 109.0(4) . . ?
N3B C9B C10B 112.9(4) . . ?
C11B C10B C9B 119.5(5) . . ?
C11B C10B C15B 119.3(5) . . ?
C15B C10B C9B 121.2(5) . . ?
C12B C11B C10B 120.3(5) . . ?
C11B C12B C13B 120.4(5) . . ?
C12B C13B C16B 120.6(5) . . ?
C14B C13B C12B 118.9(5) . . ?
C14B C13B C16B 120.3(5) . . ?
C15B C14B C13B 120.7(5) . . ?
C14B C15B C10B 120.3(5) . . ?
C17B C16B C13B 118.4(5) . . ?
C24B C16B C13B 120.5(5) . . ?
C24B C16B C17B 121.1(5) . . ?
N5B C17B C16B 120.5(5) . . ?
N5B C17B C18B 107.9(4) . . ?
C16B C17B C18B 131.6(5) . . ?
C17B C18B C26B 129.3(5) . . ?
C19B C18B C17B 106.1(5) . . ?
C19B C18B C26B 124.5(5) . . ?
C18B C19B C20B 108.7(5) . . ?
N5B C20B C19B 109.1(5) . . ?
N5B C20B C25B 123.1(5) . . ?
C19B C20B C25B 127.8(5) . . ?
N6B C21B C22B 109.0(5) . . ?
N6B C21B C27B 123.3(5) . . ?
C22B C21B C27B 127.6(5) . . ?
C23B C22B C21B 108.9(5) . . ?
C22B C23B C24B 105.9(5) . . ?
C22B C23B C28B 125.1(5) . . ?
C24B C23B C28B 129.0(5) . . ?
N6B C24B C23B 108.0(4) . . ?
C16B C24B N6B 120.4(4) . . ?
C16B C24B C23B 131.6(5) . . ?
F1A B1A N5A 110.5(4) . . ?
F1A B1A N6A 109.7(4) . . ?
F2A B1A F1A 109.1(4) . . ?
F2A B1A N5A 110.4(4) . . ?
F2A B1A N6A 110.1(4) . . ?
N5A B1A N6A 106.9(4) . . ?
O1A C1A Ir1A 176.8(6) . . ?
C1A Ir1A N2A 93.4(2) . . ?
C1A Ir1A N4A 178.2(3) . . ?
C2A Ir1A C1A 88.2(3) . . ?
C2A Ir1A N2A 176.3(2) . . ?
C2A Ir1A N4A 93.1(3) . . ?
N4A Ir1A N2A 85.44(19) . . ?
N2A N1A C9A 119.9(4) . . ?
C3A N1A N2A 110.9(5) . . ?
C3A N1A C9A 129.0(5) . . ?
O2A C2A Ir1A 178.8(6) . . ?
N1A N2A Ir1A 122.7(3) . . ?
C5A N2A Ir1A 131.3(4) . . ?
C5A N2A N1A 105.7(5) . . ?
N1A C3A C4A 106.8(5) . . ?
N4A N3A C9A 119.8(5) . . ?
C6A N3A N4A 112.4(6) . . ?
C6A N3A C9A 127.8(6) . . ?
C3A C4A C5A 106.0(5) . . ?
N3A N4A Ir1A 122.7(4) . . ?
C8A N4A Ir1A 133.3(5) . . ?
C8A N4A N3A 103.8(6) . . ?
N2A C5A C4A 110.6(6) . . ?
C21A N5A B1A 126.3(4) . . ?
C21A N5A C24A 107.6(4) . . ?
C24A N5A B1A 125.8(4) . . ?
N3A C6A C7A 105.9(7) . . ?
C17A N6A B1A 125.1(4) . . ?
C20A N6A B1A 126.4(4) . . ?
C20A N6A C17A 108.5(4) . . ?
C6A C7A C8A 107.1(6) . . ?
N4A C8A C7A 110.8(7) . . ?
N1A C9A C10A 111.5(4) . . ?
N3A C9A N1A 108.7(4) . . ?
N3A C9A C10A 111.7(5) . . ?
C11A C10A C9A 120.3(5) . . ?
C15A C10A C9A 119.6(5) . . ?
C15A C10A C11A 120.0(5) . . ?
C12A C11A C10A 119.9(5) . . ?
C11A C12A C13A 120.7(5) . . ?
C12A C13A C16A 118.9(4) . . ?
C14A C13A C12A 118.8(5) . . ?
C14A C13A C16A 122.3(4) . . ?
C13A C14A C15A 120.5(5) . . ?
C10A C15A C14A 120.0(5) . . ?
C17A C16A C13A 119.6(5) . . ?
C17A C16A C24A 121.1(5) . . ?
C24A C16A C13A 119.2(4) . . ?
N6A C17A C18A 107.4(4) . . ?
C16A C17A N6A 120.6(5) . . ?
C16A C17A C18A 132.0(5) . . ?
C17A C18A C26A 129.0(5) . . ?
C19A C18A C17A 106.4(5) . . ?
C19A C18A C26A 124.6(5) . . ?
C18A C19A C20A 108.5(5) . . ?
N6A C20A C19A 109.2(5) . . ?
N6A C20A C25A 123.0(5) . . ?
C19A C20A C25A 127.7(5) . . ?
N5A C21A C22A 109.6(5) . . ?
N5A C21A C27A 122.5(5) . . ?
C22A C21A C27A 127.9(5) . . ?
C23A C22A C21A 108.8(5) . . ?
C22A C23A C24A 106.2(5) . . ?
C22A C23A C28A 125.0(5) . . ?
C24A C23A C28A 128.8(5) . . ?
N5A C24A C16A 120.2(4) . . ?
N5A C24A C23A 107.9(4) . . ?
C16A C24A C23A 131.9(5) . . ?
C11C B1C C41C 108.2(4) . . ?
C21C B1C C11C 111.2(5) . . ?
C21C B1C C41C 110.9(4) . . ?
C31C B1C C11C 109.2(4) . . ?
C31C B1C C21C 107.5(4) . . ?
C31C B1C C41C 110.0(4) . . ?
C12C C11C B1C 120.7(5) . . ?
C16C C11C B1C 123.9(5) . . ?
C16C C11C C12C 115.3(5) . . ?
C13C C12C C11C 122.8(5) . . ?
C12C C13C C17C 118.7(5) . . ?
C14C C13C C12C 121.0(5) . . ?
C14C C13C C17C 120.3(5) . . ?
C13C C14C C15C 117.5(5) . . ?
C14C C15C C18C 121.4(5) . . ?
C16C C15C C14C 121.2(5) . . ?
C16C C15C C18C 117.5(5) . . ?
C15C C16C C11C 122.1(5) . . ?
F1C C17C C13C 112.1(5) . . ?
F2C C17C F1C 104.9(5) . . ?
F2C C17C F3C 107.4(5) . . ?
F2C C17C C13C 113.4(5) . . ?
F3C C17C F1C 105.4(5) . . ?
F3C C17C C13C 113.0(5) . . ?
F4C C18C C15C 110.6(5) . . ?
F5C C18C F4C 104.8(5) . . ?
F5C C18C C15C 112.5(5) . . ?
F6C C18C F4C 107.8(5) . . ?
F6C C18C F5C 107.7(5) . . ?
F6C C18C C15C 113.0(5) . . ?
C22C C21C B1C 123.0(5) . . ?
C26C C21C B1C 122.8(5) . . ?
C26C C21C C22C 114.2(5) . . ?
C23C C22C C21C 123.3(5) . . ?
C22C C23C C24C 120.9(5) . . ?
C22C C23C C27C 119.6(6) . . ?
C24C C23C C27C 119.5(6) . . ?
C25C C24C C23C 117.4(5) . . ?
C24C C25C C26C 120.9(5) . . ?
C24C C25C C28C 120.9(5) . . ?
C26C C25C C28C 118.2(5) . . ?
C25C C26C C21C 123.2(5) . . ?
F7C C27C C23C 110.5(7) . . ?
F8C C27C F7C 98.4(8) . . ?
F8C C27C C23C 115.1(7) . . ?
F9C C27C F7C 105.0(8) . . ?
F9C C27C F8C 108.4(8) . . ?
F9C C27C C23C 117.4(8) . . ?
F0AA C27C C23C 111.9(7) . . ?
F1AA C27C C23C 113.9(7) . . ?
F1AA C27C F0AA 101.8(7) . . ?
F2AA C27C C23C 112.2(7) . . ?
F2AA C27C F0AA 105.1(8) . . ?
F2AA C27C F1AA 111.3(8) . . ?
F10C C28C C25C 112.1(5) . . ?
F11C C28C F10C 106.7(5) . . ?
F11C C28C C25C 113.3(5) . . ?
F12C C28C F10C 105.5(5) . . ?
F12C C28C F11C 106.2(5) . . ?
F12C C28C C25C 112.5(5) . . ?
C32C C31C B1C 122.9(5) . . ?
C32C C31C C36C 115.7(5) . . ?
C36C C31C B1C 121.0(5) . . ?
C33C C32C C31C 122.1(5) . . ?
C32C C33C C34C 121.2(5) . . ?
C32C C33C C37C 118.8(5) . . ?
C34C C33C C37C 120.0(5) . . ?
C35C C34C C33C 117.6(5) . . ?
C34C C35C C36C 120.9(5) . . ?
C34C C35C C38C 121.1(5) . . ?
C36C C35C C38C 117.9(5) . . ?
C35C C36C C31C 122.4(5) . . ?
F13C C37C C33C 110.8(7) . . ?
F14C C37C F13C 103.0(6) . . ?
F14C C37C C33C 112.4(6) . . ?
F15C C37C F13C 107.1(7) . . ?
F15C C37C F14C 107.2(7) . . ?
F15C C37C C33C 115.4(6) . . ?
F3AA C37C C33C 109.1(9) . . ?
F4AA C37C C33C 110.5(10) . . ?
F4AA C37C F3AA 105.8(12) . . ?
F5AA C37C C33C 120.5(9) . . ?
F5AA C37C F3AA 102.2(11) . . ?
F5AA C37C F4AA 107.6(12) . . ?
F16C C38C C35C 111.7(4) . . ?
F17C C38C F16C 106.4(5) . . ?
F17C C38C C35C 113.0(5) . . ?
F18C C38C F16C 105.7(5) . . ?
F18C C38C F17C 106.4(5) . . ?
F18C C38C C35C 113.2(5) . . ?
C42C C41C B1C 121.3(5) . . ?
C46C C41C B1C 124.1(5) . . ?
C46C C41C C42C 114.6(5) . . ?
C43C C42C C41C 123.0(5) . . ?
C42C C43C C44C 120.7(6) . . ?
C42C C43C C47C 120.1(6) . . ?
C44C C43C C47C 119.3(6) . . ?
C45C C44C C43C 117.2(5) . . ?
C44C C45C C46C 122.0(6) . . ?
C44C C45C C48C 120.4(5) . . ?
C46C C45C C48C 117.6(5) . . ?
C45C C46C C41C 122.6(5) . . ?
F6AA C47C C43C 112.9(6) . . ?
F6AA C47C F8AA 104.8(6) . . ?
F7AA C47C C43C 113.9(5) . . ?
F7AA C47C F6AA 106.2(7) . . ?
F7AA C47C F8AA 105.8(6) . . ?
F8AA C47C C43C 112.5(6) . . ?
F22C C48C F24C 104.5(5) . . ?
F22C C48C C45C 113.1(5) . . ?
F23C C48C F22C 107.5(5) . . ?
F23C C48C F24C 105.6(5) . . ?
F23C C48C C45C 114.3(6) . . ?
F24C C48C C45C 111.1(5) . . ?
C21D B1D C11D 111.8(4) . . ?
C21D B1D C31D 111.9(4) . . ?
C21D B1D C41D 106.1(4) . . ?
C31D B1D C11D 106.5(4) . . ?
C31D B1D C41D 109.9(4) . . ?
C41D B1D C11D 110.7(4) . . ?
C12D C11D B1D 123.6(5) . . ?
C16D C11D B1D 121.2(5) . . ?
C16D C11D C12D 115.2(5) . . ?
C13D C12D C11D 122.9(5) . . ?
C12D C13D C17D 119.6(5) . . ?
C14D C13D C12D 120.1(5) . . ?
C14D C13D C17D 120.2(5) . . ?
C15D C14D C13D 118.3(5) . . ?
C14D C15D C16D 121.1(5) . . ?
C14D C15D C18D 119.6(6) . . ?
C16D C15D C18D 119.2(6) . . ?
C15D C16D C11D 122.3(5) . . ?
F1D C17D C13D 109.5(6) . . ?
F2D C17D F1D 102.0(7) . . ?
F2D C17D C13D 115.2(7) . . ?
F3D C17D F1D 103.8(7) . . ?
F3D C17D F2D 108.6(7) . . ?
F3D C17D C13D 116.2(7) . . ?
F2E C17D C13D 111.9(8) . . ?
F2E C17D F3E 109.3(10) . . ?
F2E C17D F0BA 106.1(10) . . ?
F1E C17D C13D 115.2(11) . . ?
F3E C17D C13D 111.0(8) . . ?
F9AA C17D C13D 112.9(10) . . ?
F9AA C17D F1E 99.3(12) . . ?
F0BA C17D C13D 117.4(8) . . ?
F0BA C17D F3E 100.3(10) . . ?
F1BA C17D C13D 120.3(10) . . ?
F1BA C17D F1E 102.2(13) . . ?
F1BA C17D F9AA 104.2(12) . . ?
F1 C18D C15D 112.1(7) . . ?
F2 C18D C15D 114.7(8) . . ?
F2 C18D F1 100.8(6) . . ?
F3 C18D C15D 115.6(7) . . ?
F3 C18D F1 102.8(8) . . ?
F3 C18D F2 109.3(7) . . ?
C22D C21D B1D 125.7(4) . . ?
C22D C21D C26D 115.6(5) . . ?
C26D C21D B1D 118.7(4) . . ?
C23D C22D C21D 122.2(5) . . ?
C22D C23D C27D 121.2(5) . . ?
C24D C23D C22D 120.8(5) . . ?
C24D C23D C27D 118.0(5) . . ?
C25D C24D C23D 117.8(5) . . ?
C24D C25D C26D 121.1(5) . . ?
C24D C25D C28D 120.0(5) . . ?
C26D C25D C28D 118.8(5) . . ?
C25D C26D C21D 122.3(5) . . ?
F7D C27D F8D 105.9(5) . . ?
F7D C27D F9D 106.4(5) . . ?
F7D C27D C23D 113.3(4) . . ?
F8D C27D C23D 112.5(4) . . ?
F9D C27D F8D 105.6(4) . . ?
F9D C27D C23D 112.6(5) . . ?
F10D C28D C25D 113.1(5) . . ?
F11D C28D F10D 105.3(4) . . ?
F11D C28D C25D 111.9(4) . . ?
F12D C28D F10D 107.1(5) . . ?
F12D C28D F11D 105.2(5) . . ?
F12D C28D C25D 113.6(5) . . ?
C32D C31D B1D 125.7(5) . . ?
C32D C31D C36D 115.8(5) . . ?
C36D C31D B1D 118.5(5) . . ?
C31D C32D C33D 122.6(5) . . ?
C32D C33D C37D 119.2(5) . . ?
C34D C33D C32D 120.3(5) . . ?
C34D C33D C37D 120.4(5) . . ?
C33D C34D C35D 119.3(5) . . ?
C34D C35D C36D 119.3(5) . . ?
C34D C35D C2 118.4(5) . . ?
C36D C35D C2 122.3(5) . . ?
C35D C36D C31D 122.7(5) . . ?
F13D C37D F14D 105.0(5) . . ?
F13D C37D C33D 112.5(5) . . ?
F14D C37D C33D 112.4(5) . . ?
F15D C37D F13D 107.4(5) . . ?
F15D C37D F14D 105.7(5) . . ?
F15D C37D C33D 113.3(5) . . ?
C42D C41D B1D 124.6(5) . . ?
C46D C41D B1D 119.9(4) . . ?
C46D C41D C42D 115.4(5) . . ?
C43D C42D C41D 122.0(5) . . ?
C42D C43D C47D 119.0(5) . . ?
C44D C43D C42D 121.0(5) . . ?
C44D C43D C47D 120.0(5) . . ?
C43D C44D C45D 118.2(5) . . ?
C44D C45D C46D 120.5(5) . . ?
C44D C45D C48D 121.3(5) . . ?
C46D C45D C48D 118.1(5) . . ?
C45D C46D C41D 122.7(5) . . ?
F19D C47D C43D 110.3(6) . . ?
F20D C47D F19D 101.8(6) . . ?
F20D C47D C43D 112.4(6) . . ?
F21D C47D F19D 106.6(8) . . ?
F21D C47D F20D 109.3(6) . . ?
F21D C47D C43D 115.4(6) . . ?
F20E C47D C43D 114.1(7) . . ?
F20E C47D F21E 107.2(7) . . ?
F20E C47D F19E 106.7(8) . . ?
F21E C47D C43D 108.5(7) . . ?
F19E C47D C43D 117.7(8) . . ?
F19E C47D F21E 101.5(9) . . ?
F22D C48D F24D 105.8(5) . . ?
F22D C48D C45D 112.7(5) . . ?
F23D C48D F22D 106.2(5) . . ?
F23D C48D F24D 107.2(5) . . ?
F23D C48D C45D 112.4(5) . . ?
F24D C48D C45D 112.1(5) . . ?
F16D C2 C35D 108.0(5) . . ?
F17D C2 C35D 113.6(7) . . ?
F18D C2 F16D 98.9(6) . . ?
F18D C2 C35D 114.2(5) . . ?
F17E C2 F16D 99.7(6) . . ?
F17E C2 F18D 121.2(6) . . ?
F17E C2 C35D 111.8(6) . . ?
F18E C2 F17D 84.3(7) . . ?
F18E C2 C35D 113.3(7) . . ?
F16E C2 F17D 107.7(8) . . ?
F16E C2 C35D 121.9(7) . . ?
F16E C2 F18E 109.6(8) . . ?
C9 C5 C7 120.1(17) . . ?
C8 C7 C5 118.8(15) . . ?
C10 C8 C7 134.3(19) . . ?
C0AA C3 C0AA 180.0(17) . 2_656 ?
C0AA C3 C1AA 124.5(14) . 2_656 ?
C0AA C3 C1AA 55.5(14) 2_656 2_656 ?
C1AA C3 C1AA 180.0(7) . 2_656 ?
C3 C0AA C4 124.2(18) . . ?
C4 C1AA C3 125.5(17) . . ?
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
O00W C2B 1.136(7) . ?
B1B F1B 1.400(7) . ?
B1B F2B 1.379(7) . ?
B1B N5B 1.548(7) . ?
B1B N6B 1.536(7) . ?
C1B Ir1B 1.858(6) . ?
C1B O1B 1.132(7) . ?
Ir1B C2B 1.857(6) . ?
Ir1B N2B 2.075(5) . ?
Ir1B N4B 2.082(4) . ?
N1B N2B 1.356(6) . ?
N1B C3B 1.346(7) . ?
N1B C9B 1.457(7) . ?
N2B C5B 1.329(7) . ?
C3B C4B 1.361(9) . ?
N3B N4B 1.367(6) . ?
N3B C6B 1.341(7) . ?
N3B C9B 1.451(7) . ?
C4B C5B 1.383(9) . ?
N4B C8B 1.331(7) . ?
N5B C17B 1.393(7) . ?
N5B C20B 1.352(7) . ?
C6B C7B 1.373(8) . ?
N6B C21B 1.350(6) . ?
N6B C24B 1.397(7) . ?
C7B C8B 1.387(8) . ?
C9B C10B 1.516(7) . ?
C10B C11B 1.386(7) . ?
C10B C15B 1.391(7) . ?
C11B C12B 1.382(8) . ?
C12B C13B 1.393(8) . ?
C13B C14B 1.387(7) . ?
C13B C16B 1.483(7) . ?
C14B C15B 1.375(7) . ?
C16B C17B 1.401(7) . ?
C16B C24B 1.395(7) . ?
C17B C18B 1.428(7) . ?
C18B C19B 1.380(8) . ?
C18B C26B 1.496(8) . ?
C19B C20B 1.397(8) . ?
C20B C25B 1.491(8) . ?
C21B C22B 1.400(8) . ?
C21B C27B 1.482(8) . ?
C22B C23B 1.378(8) . ?
C23B C24B 1.431(7) . ?
C23B C28B 1.501(7) . ?
B1A F1A 1.397(6) . ?
B1A F2A 1.396(6) . ?
B1A N5A 1.537(7) . ?
B1A N6A 1.551(7) . ?
C1A Ir1A 1.861(8) . ?
C1A O1A 1.128(9) . ?
Ir1A C2A 1.851(7) . ?
Ir1A N2A 2.075(5) . ?
Ir1A N4A 2.051(6) . ?
N1A N2A 1.354(7) . ?
N1A C3A 1.352(7) . ?
N1A C9A 1.463(7) . ?
C2A O2A 1.144(8) . ?
N2A C5A 1.330(7) . ?
C3A C4A 1.367(9) . ?
N3A N4A 1.383(8) . ?
N3A C6A 1.346(8) . ?
N3A C9A 1.449(8) . ?
C4A C5A 1.381(9) . ?
N4A C8A 1.350(8) . ?
N5A C21A 1.356(7) . ?
N5A C24A 1.398(6) . ?
C6A C7A 1.375(11) . ?
N6A C17A 1.399(6) . ?
N6A C20A 1.347(7) . ?
C7A C8A 1.385(12) . ?
C9A C10A 1.529(7) . ?
C10A C11A 1.387(7) . ?
C10A C15A 1.381(7) . ?
C11A C12A 1.380(7) . ?
C12A C13A 1.397(7) . ?
C13A C14A 1.386(7) . ?
C13A C16A 1.481(7) . ?
C14A C15A 1.388(7) . ?
C16A C17A 1.397(7) . ?
C16A C24A 1.399(7) . ?
C17A C18A 1.436(7) . ?
C18A C19A 1.379(7) . ?
C18A C26A 1.498(8) . ?
C19A C20A 1.404(8) . ?
C20A C25A 1.488(7) . ?
C21A C22A 1.389(8) . ?
C21A C27A 1.490(7) . ?
C22A C23A 1.378(8) . ?
C23A C24A 1.430(7) . ?
C23A C28A 1.503(7) . ?
B1C C11C 1.640(8) . ?
B1C C21C 1.638(8) . ?
B1C C31C 1.637(8) . ?
B1C C41C 1.652(8) . ?
F1C C17C 1.343(7) . ?
F2C C17C 1.331(7) . ?
F3C C17C 1.336(7) . ?
F4C C18C 1.351(7) . ?
F5C C18C 1.337(7) . ?
F6C C18C 1.313(8) . ?
F7C C27C 1.389(13) . ?
F8C C27C 1.381(12) . ?
F9C C27C 1.312(12) . ?
F10C C28C 1.340(7) . ?
C11C C12C 1.401(8) . ?
C11C C16C 1.400(8) . ?
F11C C28C 1.336(7) . ?
C12C C13C 1.389(8) . ?
F12C C28C 1.336(7) . ?
C13C C14C 1.380(8) . ?
C13C C17C 1.497(8) . ?
F13C C37C 1.365(10) . ?
C14C C15C 1.395(8) . ?
F14C C37C 1.363(10) . ?
C15C C16C 1.391(8) . ?
C15C C18C 1.495(9) . ?
F15C C37C 1.318(10) . ?
F16C C38C 1.344(7) . ?
F17C C38C 1.341(7) . ?
F18C C38C 1.335(7) . ?
C21C C22C 1.408(8) . ?
C21C C26C 1.396(8) . ?
C22C C23C 1.379(8) . ?
F22C C48C 1.343(8) . ?
C23C C24C 1.390(8) . ?
C23C C27C 1.481(9) . ?
F23C C48C 1.325(7) . ?
C24C C25C 1.387(8) . ?
F24C C48C 1.356(8) . ?
C25C C26C 1.390(8) . ?
C25C C28C 1.495(8) . ?
C27C F0AA 1.381(12) . ?
C27C F1AA 1.354(11) . ?
C27C F2AA 1.323(11) . ?
C31C C32C 1.395(7) . ?
C31C C36C 1.399(7) . ?
C32C C33C 1.392(8) . ?
C33C C34C 1.391(8) . ?
C33C C37C 1.491(9) . ?
C34C C35C 1.382(7) . ?
C35C C36C 1.395(7) . ?
C35C C38C 1.487(7) . ?
C37C F3AA 1.369(15) . ?
C37C F4AA 1.358(15) . ?
C37C F5AA 1.325(15) . ?
C41C C42C 1.412(8) . ?
C41C C46C 1.396(8) . ?
C42C C43C 1.382(8) . ?
C43C C44C 1.401(9) . ?
C43C C47C 1.482(9) . ?
C44C C45C 1.371(9) . ?
C45C C46C 1.387(8) . ?
C45C C48C 1.495(9) . ?
C47C F6AA 1.334(8) . ?
C47C F7AA 1.321(8) . ?
C47C F8AA 1.350(9) . ?
B1D C11D 1.648(8) . ?
B1D C21D 1.636(8) . ?
B1D C31D 1.638(7) . ?
B1D C41D 1.639(7) . ?
F1D C17D 1.403(10) . ?
F2D C17D 1.347(10) . ?
F3D C17D 1.341(9) . ?
F7D C27D 1.339(7) . ?
F8D C27D 1.343(6) . ?
F9D C27D 1.339(6) . ?
F10D C28D 1.346(7) . ?
C11D C12D 1.405(7) . ?
C11D C16D 1.398(7) . ?
F11D C28D 1.345(6) . ?
C12D C13D 1.388(8) . ?
F12D C28D 1.332(7) . ?
C13D C14D 1.386(8) . ?
C13D C17D 1.451(7) . ?
F13D C37D 1.332(7) . ?
C14D C15D 1.382(8) . ?
F14D C37D 1.341(7) . ?
C15D C16D 1.387(7) . ?
C15D C18D 1.479(10) . ?
F15D C37D 1.326(6) . ?
F16D C2 1.380(9) . ?
C17D F2E 1.341(11) . ?
C17D F1E 1.393(13) . ?
C17D F3E 1.374(11) . ?
C17D F9AA 1.385(12) . ?
C17D F0BA 1.356(12) . ?
C17D F1BA 1.330(12) . ?
F17D C2 1.374(10) . ?
C18D F1 1.374(11) . ?
C18D F2 1.335(10) . ?
C18D F3 1.310(10) . ?
F18D C2 1.366(8) . ?
F19D C47D 1.377(11) . ?
F20D C47D 1.359(10) . ?
C21D C22D 1.398(7) . ?
C21D C26D 1.405(7) . ?
F21D C47D 1.328(10) . ?
C22D C23D 1.397(7) . ?
F22D C48D 1.341(7) . ?
C23D C24D 1.393(8) . ?
C23D C27D 1.493(7) . ?
F23D C48D 1.332(7) . ?
C24D C25D 1.386(8) . ?
F24D C48D 1.345(7) . ?
C25D C26D 1.389(7) . ?
C25D C28D 1.490(7) . ?
C31D C32D 1.389(7) . ?
C31D C36D 1.408(7) . ?
C32D C33D 1.401(7) . ?
C33D C34D 1.381(8) . ?
C33D C37D 1.483(8) . ?
C34D C35D 1.396(8) . ?
C35D C36D 1.402(7) . ?
C35D C2 1.462(7) . ?
C41D C42D 1.402(7) . ?
C41D C46D 1.396(7) . ?
C42D C43D 1.399(7) . ?
C43D C44D 1.377(8) . ?
C43D C47D 1.492(8) . ?
C44D C45D 1.385(8) . ?
C45D C46D 1.393(7) . ?
C45D C48D 1.487(8) . ?
C47D F20E 1.319(11) . ?
C47D F21E 1.394(12) . ?
C47D F19E 1.322(13) . ?
C2 F17E 1.353(8) . ?
C2 F18E 1.340(10) . ?
C2 F16E 1.307(10) . ?
C5 C7 1.516(15) . ?
C5 C9 1.434(17) . ?
C7 C8 1.421(16) . ?
C8 C10 1.380(15) . ?
C3 C0AA 1.424(17) 2_656 ?
C3 C0AA 1.424(17) . ?
C3 C1AA 1.445(17) 2_656 ?
C3 C1AA 1.445(17) . ?
C4 C0AA 1.469(18) . ?
C4 C1AA 1.431(17) . ?
