#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708599.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_7708599
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         '2(C74 H87 Ir N8 O4), 2(F6 P)'
_chemical_formula_sum            'C148 H174 F12 Ir2 N16 O8 P2'
_chemical_formula_weight         2979.36
_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             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                105.9690(10)
_cell_angle_beta                 90.215(2)
_cell_angle_gamma                114.547(2)
_cell_formula_units_Z            2
_cell_length_a                   19.3154(12)
_cell_length_b                   22.6544(13)
_cell_length_c                   26.8007(15)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.18
_cell_volume                     10162.0(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      100
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Photon III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0389
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            133799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.488
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1099 before and 0.0489 after correction. The Ratio of minimum to maximum transmission is 0.7533. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1523
_refine_ls_number_reflns         35698
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0593
_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)+(0.0815P)²+56.2772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26918
_reflns_number_total             35698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03579g2.cif
_cod_data_source_block           v873d_1
_cod_database_code               7708599
_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   0.874
_shelx_estimated_absorpt_t_min   0.644
_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
 C47B-C31A
 2.5 with sigma of 0.02
 C31A-C1D
 2.5 with sigma of 0.02
 C47A-C9
 2.5 with sigma of 0.02
 C0AA-C26B
 2.5 with sigma of 0.02
 C0AA-C1J
 2.5 with sigma of 0.02
 C26A-C7
 2.5 with sigma of 0.02
 C1K-C7
 2.5 with sigma of 0.02
 C26A-C1K
 2.5 with sigma of 0.02
 C1H-C046 = C046-C4AA
 1.54 with sigma of 0.02
 C24B-C4AA = C5-C4AA = C1I-C1H = C25B-C4AA = C25A-C1H = C24A-C1H
 1.54 with sigma of 0.02
 C25A-C1I
 2.5 with sigma of 0.02
 C1I-C24A
 2.5 with sigma of 0.02
 C24A-C25A
 2.5 with sigma of 0.02
 C25B-C5
 2.5 with sigma of 0.02
 C24B-C25B
 2.5 with sigma of 0.02
 C24B-C5
 2.5 with sigma of 0.02
 C15-C14 = C16-C14
 1.54 with sigma of 0.02
 O00R-C15
 1.45 with sigma of 0.02
 O00R-C61A
 1.45 with sigma of 0.02
 C61A-C2AA
 1.5 with sigma of 0.02
 C2AA-C3AA
 1.5 with sigma of 0.01
 C1E-C1F = C5AA-C6AA
 1.54 with sigma of 0.02
 C1F-C1G = C6AA-C6
 1.54 with sigma of 0.02
 C044-C058
 1.54 with sigma of 0.02
 C61A-C3AA
 2.5 with sigma of 0.02
 C9-C05W \\sim C1D-C05W \\sim C31B-C05W \\sim C31A-C05W \\sim C47A-C05W \\sim
C47B-C05W
 with sigma of 0.02
 C04N-C04F \\sim C05Y-C04N \\sim C04O-C04N
 with sigma of 0.02
 C05R-C04V \\sim C05L-C04V \\sim C05I-C04V
 with sigma of 0.02
 C26A-C04K \\sim C26B-C04K \\sim C04K-C7 \\sim C04K-C1J \\sim C04K-C0AA \\sim
C04K-C1K
 with sigma of 0.02
 C1AA-C1B \\sim C1B-C0 \\sim C12-C0 \\sim C12-C05Q
 with sigma of 0.02
 P005-F03C \\sim P005-F05E \\sim P005-F068 \\sim P005-F8 \\sim P005-F054 \\sim
P005-F04R
 with sigma of 0.02
 C1B-C0 \\sim C12-C1L
 with sigma of 0.02
 O00P-C0 \\sim O00P-C1L
 with sigma of 0.02
 O00W-C1E \\sim O00W-C5AA
 with sigma of 0.02
3. Restrained planarity
 F04R, F8, F05E, F03C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C1D) = Uanis(C31B) = Uanis(C31A) = Uanis(C47A) = Uanis(C47B)
Uanis(C05W) = Uanis(C1D) = Uanis(C9) = Uanis(C47B) = Uanis(C47A) = Uanis(C31A)
= Uanis(C31B)
Uanis(C04O) = Uanis(C04N) = Uanis(C04F) = Uanis(C05Y)
Uanis(C05R) = Uanis(C04V) = Uanis(C05I) = Uanis(C05L)
Uanis(C04P) = Uanis(C04L) = Uanis(C05D)
Uiso(C26A) = Uiso(C1K) = Uiso(C7)
Uanis(C12) = Uanis(C0) = Uanis(C1B) = Uanis(C1AA) = Uanis(C05Q)
Uanis(C1J) = Uanis(C0AA) = Uanis(C26B)
Uanis(F068) = Uanis(F8) = Uanis(F054) = Uanis(F04R) = Uanis(F03C) = Uanis(F05E)
Uanis(C0) = Uanis(C1L) = Uanis(C1B) = Uanis(C1AA) = Uanis(C05Q) = Uanis(C12)
Uanis(C05H) = Uanis(C05G) = Uanis(C055) = Uanis(C04Y)
Uanis(C25A) = Uanis(C24A) = Uanis(C1H) = Uanis(C1I)
Uanis(C046) = Uanis(C1H) = Uanis(C25A) = Uanis(C1I) = Uanis(C24A)
Uiso(C24B) = Uiso(C4AA) = Uiso(C5) = Uiso(C25B)
Uanis(O00P) = Uanis(C1L) = Uanis(C0) = Uanis(C1B) = Uanis(C1AA) = Uanis(C05Q) =
Uanis(C12)
Uanis(C04F) = Uanis(C04N) = Uanis(C04O) = Uanis(C05Y) = Uanis(C02Y)
Uanis(C1J) = Uanis(C04K) = Uanis(C0AA) = Uanis(C26B)
Uanis(C04I) = Uanis(C03I) = Uanis(C040) = Uanis(C01Q) = Uanis(C3) = Uanis(C02F)
Uiso(C15) = Uiso(C14) = Uiso(C16)
Uanis(C61A) = Uanis(C2AA) = Uanis(C3AA)
Uanis(C6) = Uanis(C1G)
Uanis(C1E) = Uanis(C5AA)
Uanis(C1F) = Uanis(C6AA)
Uanis(C1E) = Uanis(C5AA) = Uanis(C1F) = Uanis(C6AA) = Uanis(C1G) = Uanis(C6)
5. Rigid body (RIGU) restrains
 C02S, C03V, C03M, C046, C03R, C04D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C0(0.4) H0A(0.4) H0B(0.4) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5)
 C4AA(0.5) C5AA(0.5) H5AA(0.5) H5AB(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C05Q(0.6)
 H05P(0.6) H05Q(0.6) H05R(0.6) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C24B(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) C25B(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
 C26B(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C31B(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C47B(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) C12(0.6) H12A(0.6) H12B(0.6) C1B(0.4) H1BA(0.4) H1BB(0.4) C1D(0.5)
 H1DA(0.5) H1DB(0.5) H1DC(0.5) C47A(0.5) H47D(0.5) H47E(0.5) H47F(0.5)
 C31A(0.5) H31D(0.5) H31E(0.5) H31F(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) C1F(0.5)
 H1FA(0.5) H1FB(0.5) C1G(0.5) H1GA(0.5) H1GB(0.5) H1GC(0.5) C1AA(0.4) H1AA(0.4)
 H1AB(0.4) H1AC(0.4) C1H(0.5) C25A(0.5) H25D(0.5) H25E(0.5) H25F(0.5) C1I(0.5)
 H1IA(0.5) H1IB(0.5) H1IC(0.5) C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C1J(0.5)
 H1JA(0.5) H1JB(0.5) H1JC(0.5) C26A(0.5) H26D(0.5) H26E(0.5) H26F(0.5) C1K(0.5)
 H1KA(0.5) H1KB(0.5) H1KC(0.5) C1L(0.6) H1LA(0.6) H1LB(0.6) C61A(0.45)
 H61A(0.45) H61B(0.45) C2AA(0.45) H2AA(0.45) H2AB(0.45) C16(0.55) H16A(0.55)
 H16B(0.55) H16C(0.55) C14(0.55) H14A(0.55) H14B(0.55) C15(0.55) H15A(0.55)
 H15B(0.55) C3AA(0.45) H3AA(0.45) H3AB(0.45) H3AC(0.45)
 Fixed U11: C61A(0.161779) C2AA(0.161779) C3AA(0.161779)
 Fixed U12: C61A(0.002921) C2AA(0.002921) C3AA(0.002921)
 Fixed U13: C61A(-0.031534) C2AA(-0.031534) C3AA(-0.031534)
 Fixed U22: C61A(0.021344) C2AA(0.021344) C3AA(0.021344)
 Fixed U23: C61A(0.007459) C2AA(0.007459) C3AA(0.007459)
 Fixed U33: C61A(0.21907) C2AA(0.21907) C3AA(0.21907)
 Fixed X: C5(1.09304) C31B(0.5977) C9(0.47512) C16(0.42421) C15(0.450809)
 Fixed Y: C5(0.707069) C31B(0.29183) C9(0.1715) C16(0.63083) C15(0.54317)
 Fixed Z: C5(0.035449) C31B(-0.012131) C9(-0.025731) C16(0.15415) C15(0.19277)
7.a Secondary CH2 refined with riding coordinates:
 C01H(H01A,H01B), C01M(H01C,H01D), C01U(H01E,H01F), C022(H02H,H02I), C029(H02J,
 H02K), C02D(H02N,H02O), C02I(H02A,H02C), C02K(H02D,H02E), C02L(H02F,H02G),
 C02W(H02P,H02Q), C034(H03E,H03F), C03D(H03A,H03B), C03H(H03J,H03K), C03Q(H03C,
 H03D), C0(H0A,H0B), C043(H04A,H04B), C044(H04C,H04D), C04B(H04O,H04P),
 C04G(H04E,H04F), C5AA(H5AA,H5AB), C6AA(H6AA,H6AB), C12(H12A,H12B), C1B(H1BA,
 H1BB), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1L(H1LA,H1LB), C61A(H61A,H61B),
 C2AA(H2AA,H2AB), C14(H14A,H14B), C15(H15A,H15B)
7.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C05Q(H05P,H05Q,H05R), C05Y(H05,HF,HG), C24B(H24A,H24B,H24C),
 C25B(H25A,H25B,H25C), C31B(H31A,H31B,H31C), C47B(H47A,H47B,H47C), C9(H9A,H9B,
 H9C), C1D(H1DA,H1DB,H1DC), C47A(H47D,H47E,H47F), C31A(H31D,H31E,H31F),
 C1G(H1GA,H1GB,H1GC), C1AA(H1AA,H1AB,H1AC), C26A(H26D,H26E,H26F), C16(H16A,H16B,
 H16C)
7.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00X(H00X), C015(H015), C019(H019), C01I(H01I), C01P(H01P),
 C01Q(H01Q), C01S(H01S), C01T(H01T), C01Z(H01Z), C020(H020), C026(H026),
 C02A(H02L), C02B(H02B), C02C(H02M), C02T(H02T), C02U(H02U), C02X(H02X),
 C030(H030), C033(H033), C038(H038), C039(H039), C03E(H03G), C03F(H03H),
 C03I(H03I), C03K(H03L), C03L(H03N), C03M(H03M), C03N(H03O), C03O(H03P),
 C03P(H03Q), C03R(H03R), C03S(H03S), C03W(H03W), C040(H040), C042(H042),
 C049(H049), C04I(H04I), C04M(H04M), C04Q(H04Q), C04T(H04T), C04U(H04Z)
7.d Idealised Me refined as rotating group:
 C03Y(H03T,H03U,H03V), C04F(H04R,H04S,H04U), C04H(H04V,H04W,H04X), C04L(H04G,
 H04H,H04J), C04O(H04Y,H,HA), C04P(H04K,H04L,H04N), C0AA(H0AA,H0AB,H0AC),
 C055(H05A,H05B,H05C), C056(H05S,H05T,H05U), C058(H05D,H05E,H05F), C05D(H05G,
 H05H,H05I), C05G(H05J,H05K,H05L), C05H(H05M,H05N,H05O), C05I(H05V,H05W,H05X),
 C05L(H05Y,HB,HC), C6(H6A,H6B,H6C), C05R(H05Z,HD,HE), C7(H7A,H7B,H7C),
 C26B(H26A,H26B,H26C), C25A(H25D,H25E,H25F), C1I(H1IA,H1IB,H1IC), C24A(H24D,
 H24E,H24F), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC), C3AA(H3AA,H3AB,H3AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.61380(2) 0.44756(2) 0.48506(2) 0.03198(8) Uani 1 1 d . . . . .
Ir2 Ir 0.87597(2) 0.89436(2) 0.52850(2) 0.03100(8) Uani 1 1 d . . . . .
P003 P 0.57768(13) 0.58319(11) 0.34274(8) 0.0587(6) Uani 1 1 d . . . . .
P005 P 0.8201(2) 0.93811(19) 0.33263(12) 0.1078(12) Uani 1 1 d D . . . .
O007 O 1.0327(3) 0.7166(2) 0.33821(17) 0.0389(11) Uani 1 1 d . . . . .
O00A O 0.9981(3) 0.7917(2) 0.25988(18) 0.0482(12) Uani 1 1 d . . . . .
F00B F 0.6169(3) 0.6392(3) 0.31166(18) 0.0713(14) Uani 1 1 d . . . . .
O00D O 0.2585(3) 0.3455(2) 0.23382(18) 0.0483(13) Uani 1 1 d . . . . .
N8 N 1.0023(3) 1.0686(2) 0.47609(18) 0.0291(11) Uani 1 1 d . . . . .
O00F O 0.8485(3) 0.6314(3) 0.27550(17) 0.0469(12) Uani 1 1 d . . . . .
F00G F 0.6579(3) 0.6122(3) 0.37915(18) 0.0715(14) Uani 1 1 d . . . . .
N3 N 0.5988(3) 0.5388(2) 0.48955(18) 0.0292(11) Uani 1 1 d . . . . .
N4 N 0.5067(3) 0.5847(2) 0.50596(19) 0.0300(11) Uani 1 1 d . . . . .
N7 N 0.8988(3) 0.9808(2) 0.49866(19) 0.0291(11) Uani 1 1 d . . . . .
O00K O 0.4387(3) 0.3336(3) 0.19984(19) 0.0497(13) Uani 1 1 d . . . . .
N5 N 0.8437(3) 0.8303(3) 0.4548(2) 0.0309(11) Uani 1 1 d . . . . .
N2 N 0.3638(3) 0.5279(3) 0.4370(2) 0.0343(12) Uani 1 1 d . . . . .
N00N N 0.8863(3) 0.8107(3) 0.42130(19) 0.0321(12) Uani 1 1 d . . . . .
N1 N 0.5995(3) 0.4200(3) 0.4058(2) 0.0377(13) Uani 1 1 d . . . . .
O00P O 0.7943(5) 0.7074(4) 0.2167(2) 0.0876(18) Uani 1 1 d D . . . .
N00Q N 0.8338(3) 0.7674(3) 0.3787(2) 0.0387(13) Uani 1 1 d . . . . .
O00R O 0.3946(4) 0.4763(3) 0.1953(2) 0.076(2) Uani 1 1 d D . . . .
F00S F 0.4976(3) 0.5531(3) 0.3060(2) 0.0866(18) Uani 1 1 d . . . . .
N6 N 1.0955(3) 1.0504(3) 0.3948(2) 0.0384(13) Uani 1 1 d . . . . .
C00U C 0.6345(4) 0.6549(3) 0.4965(3) 0.0401(16) Uani 1 1 d . . . . .
H00U H 0.6725 0.6985 0.4972 0.048 Uiso 1 1 calc R . . . .
N00V N 0.3575(3) 0.4718(3) 0.3999(2) 0.0367(13) Uani 1 1 d . . . . .
O00W O 0.3193(3) 0.2278(2) 0.24947(18) 0.0466(12) Uani 1 1 d D . . . .
C00X C 0.5609(4) 0.6457(3) 0.5040(2) 0.0345(14) Uani 1 1 d . . . . .
H00X H 0.5477 0.6826 0.5078 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7596(4) 0.8635(4) 0.5228(3) 0.0486(7) Uani 1 1 d . . . . .
F00Z F 0.6031(4) 0.5318(3) 0.3019(2) 0.0879(17) Uani 1 1 d . . . . .
C2 C 0.3830(4) 0.6400(3) 0.5074(3) 0.0377(15) Uani 1 1 d . . . . .
N011 N 0.3497(3) 0.4862(3) 0.3544(2) 0.0414(14) Uani 1 1 d . . . . .
N012 N 0.5361(3) 0.3838(3) 0.3709(2) 0.0469(15) Uani 1 1 d . . . . .
N013 N 0.5629(4) 0.3836(3) 0.3246(2) 0.0500(16) Uani 1 1 d . . . . .
F014 F 0.5402(3) 0.5291(3) 0.3732(2) 0.0891(19) Uani 1 1 d . . . . .
C015 C 0.6533(4) 0.6008(3) 0.4880(2) 0.0329(14) Uani 1 1 d . . . . .
H015 H 0.7035 0.6064 0.4811 0.039 Uiso 1 1 calc R . . . .
C016 C 1.0446(4) 0.6742(4) 0.2943(3) 0.0379(15) Uani 1 1 d . . . . .
N017 N 1.0706(4) 0.9834(3) 0.3718(2) 0.0487(15) Uani 1 1 d . . . . .
C1 C 0.7259(4) 0.4857(3) 0.4721(3) 0.0365(15) Uani 1 1 d . . . . .
C019 C 0.9529(4) 1.0932(3) 0.4640(2) 0.0326(14) Uani 1 1 d . . . . .
H019 H 0.9711 1.1317 0.4515 0.039 Uiso 1 1 calc R . . . .
C01A C 0.5292(4) 0.5335(3) 0.4990(2) 0.0316(14) Uani 1 1 d . . . . .
F01B F 0.5532(3) 0.6349(3) 0.3832(2) 0.0894(18) Uani 1 1 d . . . . .
C01C C 0.9995(4) 0.6029(4) 0.2806(3) 0.0440(17) Uani 1 1 d . . . . .
C01E C 0.7382(4) 0.4796(3) 0.4188(3) 0.0395(16) Uani 1 1 d . . . . .
C01F C 0.9718(3) 1.0128(3) 0.4929(2) 0.0297(13) Uani 1 1 d . . . . .
C01H C 0.8594(4) 0.7337(4) 0.3334(2) 0.0411(16) Uani 1 1 d . . . . .
H01A H 0.9152 0.7478 0.3407 0.049 Uiso 1 1 calc R . . . .
H01B H 0.8507 0.7478 0.3030 0.049 Uiso 1 1 calc R . . . .
C01I C 0.7919(4) 0.5185(3) 0.5078(3) 0.0390(16) Uani 1 1 d . . . . .
H01I H 0.7874 0.5232 0.5439 0.047 Uiso 1 1 calc R . . . .
C01J C 0.3715(4) 0.6404(3) 0.4553(3) 0.0401(16) Uani 1 1 d . . . . .
C01K C 0.2805(4) 0.1902(3) 0.1984(3) 0.0458(18) Uani 1 1 d . . . . .
C01L C 0.8176(5) 0.5597(4) 0.2577(3) 0.0484(18) Uani 1 1 d . . . . .
C01M C 0.9352(4) 0.5707(4) 0.3112(3) 0.0425(16) Uani 1 1 d . . . . .
H01C H 0.9479 0.5413 0.3272 0.051 Uiso 1 1 calc R . . . .
H01D H 0.9309 0.6070 0.3397 0.051 Uiso 1 1 calc R . . . .
C4 C 1.1313(4) 1.1791(3) 0.4377(3) 0.0350(14) Uani 1 1 d . . . . .
C01P C 1.1081(5) 0.6585(4) 0.2184(3) 0.0485(18) Uani 1 1 d . . . . .
H01P H 1.1457 0.6775 0.1975 0.058 Uiso 1 1 calc R . . . .
C01Q C 0.7159(4) 0.8818(4) 0.5614(3) 0.0486(7) Uani 1 1 d . . . . .
H01Q H 0.7408 0.9094 0.5958 0.058 Uiso 1 1 calc R . . . .
C01R C 0.3610(4) 0.5763(3) 0.4164(3) 0.0390(16) Uani 1 1 d . . . . .
C01S C 0.7269(5) 0.4514(4) 0.2016(3) 0.062(2) Uani 1 1 d . . . . .
H01S H 0.6826 0.4246 0.1761 0.075 Uiso 1 1 calc R . . . .
C01T C 0.2806(5) 0.1252(4) 0.1107(3) 0.057(2) Uani 1 1 d . . . . .
H01T H 0.3070 0.1094 0.0843 0.068 Uiso 1 1 calc R . . . .
C01U C 0.4895(6) 0.4199(5) 0.1335(4) 0.086(3) Uani 1 1 d . . . . .
H01E H 0.5248 0.4489 0.1143 0.103 Uiso 1 1 calc R . . . .
H01F H 0.5031 0.4453 0.1713 0.103 Uiso 1 1 calc R . . . .
C01V C 0.3222(5) 0.1698(4) 0.1598(3) 0.0502(19) Uani 1 1 d . . . . .
C01W C 0.2792(6) 0.4011(4) 0.1332(3) 0.061(2) Uani 1 1 d . . . . .
C01X C 1.0989(4) 0.7023(4) 0.2622(3) 0.0422(16) Uani 1 1 d . . . . .
C01Y C 0.8085(6) 0.6667(5) 0.1749(3) 0.067(3) Uani 1 1 d . . . . .
C01Z C 0.8101(4) 0.5062(4) 0.4025(3) 0.0476(18) Uani 1 1 d . . . . .
H01Z H 0.8148 0.5025 0.3666 0.057 Uiso 1 1 calc R . . . .
C020 C 0.7609(4) 0.7614(3) 0.3859(3) 0.0427(17) Uani 1 1 d . . . . .
H020 H 0.7154 0.7344 0.3615 0.051 Uiso 1 1 calc R . . . .
C021 C 0.6659(4) 0.4421(3) 0.3820(3) 0.0398(16) Uani 1 1 d . . . . .
C022 C 0.2597(4) 0.3875(3) 0.2852(3) 0.0490(19) Uani 1 1 d . . . . .
H02H H 0.2376 0.3594 0.3087 0.059 Uiso 1 1 calc R . . . .
H02I H 0.2299 0.4137 0.2836 0.059 Uiso 1 1 calc R . . . .
C023 C 0.7677(4) 0.8019(3) 0.4348(2) 0.0342(14) Uani 1 1 d . . . . .
C024 C 0.4988(6) 0.3554(5) 0.1237(3) 0.068(3) Uani 1 1 d . . . . .
C025 C 0.2017(5) 0.1036(4) 0.0999(3) 0.051(2) Uani 1 1 d . . . . .
C026 C 0.8495(4) 1.0041(3) 0.4869(3) 0.0394(16) Uani 1 1 d . . . . .
H026 H 0.7967 0.9813 0.4901 0.047 Uiso 1 1 calc R . . . .
C029 C 0.4981(5) 0.3817(4) 0.2427(3) 0.054(2) Uani 1 1 d . . . . .
H02J H 0.4832 0.4172 0.2631 0.065 Uiso 1 1 calc R . . . .
H02K H 0.5470 0.4040 0.2294 0.065 Uiso 1 1 calc R . . . .
C02A C 0.8752(4) 0.5385(4) 0.4402(3) 0.0511(19) Uani 1 1 d . . . . .
H02L H 0.9250 0.5556 0.4300 0.061 Uiso 1 1 calc R . . . .
C02B C 1.1513(4) 1.2491(3) 0.4618(3) 0.0415(16) Uani 1 1 d . . . . .
H02B H 1.1676 1.2680 0.4984 0.050 Uiso 1 1 calc R . . . .
C02C C 0.1645(4) 0.1306(3) 0.1380(3) 0.0468(18) Uani 1 1 d . . . . .
H02M H 0.1116 0.1189 0.1300 0.056 Uiso 1 1 calc R . . . .
C02D C 0.5061(5) 0.3405(4) 0.2760(3) 0.055(2) Uani 1 1 d . . . . .
H02N H 0.4554 0.3156 0.2862 0.066 Uiso 1 1 calc R . . . .
H02O H 0.5226 0.3064 0.2551 0.066 Uiso 1 1 calc R . . . .
C02E C 0.7510(5) 0.5225(4) 0.2207(3) 0.057(2) Uani 1 1 d . . . . .
C02F C 0.7176(4) 0.8205(4) 0.4719(3) 0.0486(7) Uani 1 1 d . . . . .
C02G C 0.2033(4) 0.1743(3) 0.1872(3) 0.0430(17) Uani 1 1 d . . . . .
C02I C 0.8161(4) 0.6562(4) 0.3201(3) 0.0439(17) Uani 1 1 d . . . . .
H02A H 0.8248 0.6408 0.3497 0.053 Uiso 1 1 calc R . . . .
H02C H 0.7603 0.6407 0.3113 0.053 Uiso 1 1 calc R . . . .
C02K C 1.0304(5) 0.8565(4) 0.3009(3) 0.052(2) Uani 1 1 d . . . . .
H02D H 1.0871 0.8749 0.3062 0.062 Uiso 1 1 calc R . . . .
H02E H 1.0114 0.8502 0.3342 0.062 Uiso 1 1 calc R . . . .
C02L C 1.0841(5) 0.7338(5) 0.3834(3) 0.058(2) Uani 1 1 d . . . . .
H02F H 1.1372 0.7620 0.3785 0.070 Uiso 1 1 calc R . . . .
H02G H 1.0824 0.6919 0.3890 0.070 Uiso 1 1 calc R . . . .
C02M C 0.1851(5) 0.3149(4) 0.2050(3) 0.052(2) Uani 1 1 d . . . . .
C02N C 0.7655(5) 0.4192(5) 0.2186(4) 0.068(3) Uani 1 1 d . . . . .
C02O C 0.8585(4) 0.5283(4) 0.2757(3) 0.0471(18) Uani 1 1 d . . . . .
C02P C 1.0860(4) 1.0815(4) 0.3609(3) 0.0453(17) Uani 1 1 d . . . . .
C02Q C 0.3598(7) 0.4268(4) 0.1467(3) 0.070(3) Uani 1 1 d . . . . .
C02R C 1.0652(5) 0.5875(4) 0.2030(3) 0.0516(19) Uani 1 1 d . . . . .
C02S C 1.0397(6) 0.7915(4) 0.2175(3) 0.058(2) Uani 1 1 d . U . . .
C02T C 1.0111(5) 0.5612(4) 0.2348(3) 0.0475(18) Uani 1 1 d . . . . .
H02T H 0.9809 0.5133 0.2253 0.057 Uiso 1 1 calc R . . . .
C02U C 0.8665(4) 0.5453(4) 0.4926(3) 0.0495(19) Uani 1 1 d . . . . .
H02U H 0.9106 0.5680 0.5184 0.059 Uiso 1 1 calc R . . . .
C02W C 0.1602(4) 0.2054(4) 0.2255(3) 0.0487(19) Uani 1 1 d . . . . .
H02P H 0.1149 0.1686 0.2327 0.058 Uiso 1 1 calc R . . . .
H02Q H 0.1942 0.2340 0.2591 0.058 Uiso 1 1 calc R . . . .
C02X C 0.3528(4) 0.5494(4) 0.3631(3) 0.0437(17) Uani 1 1 d . . . . .
H02X H 0.3498 0.5705 0.3375 0.052 Uiso 1 1 calc R . . . .
C02Y C 0.2920(8) 0.3329(7) 0.0494(4) 0.106(2) Uani 1 1 d . . . . .
C02Z C 0.4048(6) 0.4042(4) 0.1154(3) 0.066(3) Uani 1 1 d . . . . .
C030 C 0.8752(4) 1.0615(3) 0.4701(3) 0.0418(16) Uani 1 1 d . . . . .
H030 H 0.8407 1.0790 0.4628 0.050 Uiso 1 1 calc R . . . .
C031 C 1.1075(4) 1.1556(3) 0.3833(3) 0.0411(16) Uani 1 1 d . . . . .
C033 C 0.7758(7) 0.5534(5) 0.1152(3) 0.077(3) Uani 1 1 d . . . . .
H033 H 0.7474 0.5053 0.1057 0.093 Uiso 1 1 calc R . . . .
C034 C 0.4090(5) 0.1940(4) 0.1679(3) 0.058(2) Uani 1 1 d . . . . .
H03E H 0.4278 0.2166 0.2058 0.070 Uiso 1 1 calc R . . . .
H03F H 0.4200 0.1536 0.1572 0.070 Uiso 1 1 calc R . . . .
C035 C 0.7644(7) 0.5938(5) 0.1617(3) 0.076(3) Uani 1 1 d . . . . .
C036 C 0.1342(5) 0.2482(4) 0.2033(3) 0.0494(19) Uani 1 1 d . . . . .
C037 C 0.1533(5) 0.0494(4) 0.0483(3) 0.067(3) Uani 1 1 d . . . . .
C038 C 0.8297(5) 0.4572(4) 0.2559(3) 0.052(2) Uani 1 1 d . . . . .
H038 H 0.8549 0.4348 0.2683 0.063 Uiso 1 1 calc R . . . .
C039 C 1.1476(5) 1.2911(4) 0.4329(4) 0.059(2) Uani 1 1 d . . . . .
H039 H 1.1639 1.3382 0.4502 0.071 Uiso 1 1 calc R . . . .
C03A C 0.8661(7) 0.6952(5) 0.1451(3) 0.073(3) Uani 1 1 d . . . . .
N03B N 1.0449(5) 0.9749(3) 0.3227(2) 0.0608(19) Uani 1 1 d . . . . .
F03C F 0.8894(6) 0.9491(5) 0.3703(3) 0.1753(17) Uani 1 1 d D . . . .
C03D C 1.1412(4) 0.7797(4) 0.2699(3) 0.0450(17) Uani 1 1 d . . . . .
H03A H 1.1303 0.8055 0.3027 0.054 Uiso 1 1 calc R . . . .
H03B H 1.1973 0.7944 0.2720 0.054 Uiso 1 1 calc R . . . .
C03E C 0.3727(4) 0.6977(4) 0.4435(3) 0.0505(19) Uani 1 1 d . . . . .
H03G H 0.3664 0.6970 0.4082 0.061 Uiso 1 1 calc R . . . .
C03F C 0.0596(5) 0.2204(4) 0.1749(3) 0.060(2) Uani 1 1 d . . . . .
H03H H 0.0245 0.1754 0.1731 0.073 Uiso 1 1 calc R . . . .
C03G C 0.4653(5) 0.3102(5) 0.1544(3) 0.062(2) Uani 1 1 d . . . . .
C03H C 0.3443(4) 0.4353(4) 0.3046(3) 0.0494(19) Uani 1 1 d . . . . .
H03J H 0.3723 0.4091 0.3099 0.059 Uiso 1 1 calc R . . . .
H03K H 0.3676 0.4583 0.2783 0.059 Uiso 1 1 calc R . . . .
C03I C 0.5977(4) 0.8180(4) 0.5004(3) 0.0486(7) Uani 1 1 d . . . . .
H03I H 0.5440 0.8034 0.4929 0.058 Uiso 1 1 calc R . . . .
C03J C 0.8278(7) 0.5818(5) 0.0822(3) 0.077(3) Uani 1 1 d . . . . .
C03K C 0.6402(4) 0.4185(4) 0.3294(3) 0.056(2) Uani 1 1 d . . . . .
H03L H 0.6705 0.4252 0.3018 0.067 Uiso 1 1 calc R . . . .
C03L C 0.2482(7) 0.3531(5) 0.0838(3) 0.072(3) Uani 1 1 d . . . . .
H03N H 0.1943 0.3336 0.0738 0.086 Uiso 1 1 calc R . . . .
C03M C 1.1554(7) 0.7961(4) 0.1789(3) 0.072(2) Uani 1 1 d . U . . .
H03M H 1.2059 0.7993 0.1822 0.086 Uiso 1 1 calc R . . . .
C03N C 0.5265(6) 0.3324(6) 0.0781(4) 0.086(3) Uani 1 1 d . . . . .
H03O H 0.5510 0.3624 0.0582 0.103 Uiso 1 1 calc R . . . .
C03O C 0.4807(6) 0.2213(6) 0.0909(4) 0.088(3) Uani 1 1 d . . . . .
H03P H 0.4731 0.1752 0.0784 0.106 Uiso 1 1 calc R . . . .
C03P C 0.3700(7) 0.3559(5) 0.0649(4) 0.082(3) Uani 1 1 d . . . . .
H03Q H 0.3999 0.3395 0.0420 0.099 Uiso 1 1 calc R . . . .
C03Q C 0.7142(6) 0.5586(5) 0.1980(3) 0.072(3) Uani 1 1 d . . . . .
H03C H 0.7068 0.5928 0.2268 0.087 Uiso 1 1 calc R . . . .
H03D H 0.6631 0.5252 0.1783 0.087 Uiso 1 1 calc R . . . .
C03R C 1.0501(8) 0.7892(5) 0.1279(4) 0.087(3) Uani 1 1 d . U . . .
H03R H 1.0287 0.7873 0.0952 0.104 Uiso 1 1 calc R . . . .
C03S C 0.3945(4) 0.6994(4) 0.5470(3) 0.0448(17) Uani 1 1 d . . . . .
H03S H 0.4025 0.7018 0.5826 0.054 Uiso 1 1 calc R . . . .
C03T C 0.1650(6) 0.3516(4) 0.1766(3) 0.065(3) Uani 1 1 d . . . . .
C03U C 0.0357(6) 0.2555(5) 0.1497(4) 0.076(3) Uani 1 1 d . . . . .
C03V C 1.1126(6) 0.7928(4) 0.2237(3) 0.0556(19) Uani 1 1 d . U . . .
C03W C 0.8743(7) 0.6516(5) 0.0987(3) 0.078(3) Uani 1 1 d . . . . .
H03W H 0.9127 0.6705 0.0782 0.093 Uiso 1 1 calc R . . . .
C0 C 0.7386(10) 0.7296(10) 0.2153(8) 0.0876(18) Uani 0.4 1 d D . P A 2
H0A H 0.7324 0.7490 0.2520 0.105 Uiso 0.4 1 calc R . P A 2
H0B H 0.6897 0.6891 0.1991 0.105 Uiso 0.4 1 calc R . P A 2
C03Y C 0.2050(5) 0.0295(5) 0.0095(4) 0.079(3) Uani 1 1 d . . . . .
H03T H 0.2347 0.0677 -0.0036 0.119 Uiso 1 1 calc GR . . . .
H03U H 0.1727 -0.0103 -0.0199 0.119 Uiso 1 1 calc GR . . . .
H03V H 0.2401 0.0185 0.0276 0.119 Uiso 1 1 calc GR . . . .
C040 C 0.6369(4) 0.8599(4) 0.5496(3) 0.0486(7) Uani 1 1 d . . . . .
H040 H 0.6094 0.8740 0.5760 0.058 Uiso 1 1 calc R . . . .
C041 C 0.5184(7) 0.2647(7) 0.0611(4) 0.093(4) Uani 1 1 d . . . . .
C042 C 0.3944(4) 0.7553(4) 0.5348(3) 0.0480(18) Uani 1 1 d . . . . .
H042 H 0.4026 0.7949 0.5627 0.058 Uiso 1 1 calc R . . . .
C043 C 0.9202(7) 0.7728(5) 0.1606(3) 0.079(3) Uani 1 1 d . . . . .
H04A H 0.9124 0.7912 0.1327 0.095 Uiso 1 1 calc R . . . .
H04B H 0.9072 0.7967 0.1933 0.095 Uiso 1 1 calc R . . . .
C044 C 1.0617(5) 0.7726(5) 0.4300(3) 0.066(2) Uani 1 1 d D . . . .
H04C H 1.1054 0.7970 0.4586 0.079 Uiso 1 1 calc R . . . .
H04D H 1.0497 0.8070 0.4206 0.079 Uiso 1 1 calc R . . . .
C046 C 1.1244(8) 0.7947(5) 0.1317(3) 0.082(2) Uani 1 1 d D U . . .
C048 C 1.0727(5) 0.5441(4) 0.1506(3) 0.060(2) Uani 1 1 d . . . . .
C049 C 0.3831(4) 0.7560(4) 0.4847(3) 0.052(2) Uani 1 1 d . . . . .
H049 H 0.3824 0.7947 0.4779 0.063 Uiso 1 1 calc R . . . .
C04A C 0.4533(5) 0.2423(5) 0.1383(3) 0.062(2) Uani 1 1 d . . . . .
C04B C 0.2267(7) 0.4165(5) 0.1712(4) 0.075(3) Uani 1 1 d . . . . .
H04O H 0.2572 0.4456 0.2059 0.090 Uiso 1 1 calc R . . . .
H04P H 0.2028 0.4417 0.1586 0.090 Uiso 1 1 calc R . . . .
C04D C 1.0037(7) 0.7861(4) 0.1686(3) 0.069(2) Uani 1 1 d . U . . .
C04F C 0.2884(7) 0.3078(6) -0.0480(4) 0.106(2) Uani 1 1 d D . . . .
H04R H 0.2767 0.3466 -0.0451 0.159 Uiso 1 1 calc GR . . . .
H04S H 0.2659 0.2739 -0.0825 0.159 Uiso 1 1 calc GR . . . .
H04U H 0.3443 0.3234 -0.0438 0.159 Uiso 1 1 calc GR . . . .
C04G C 1.0075(7) 0.9050(5) 0.2858(3) 0.079(3) Uani 1 1 d . . . . .
H04E H 1.0210 0.9063 0.2504 0.095 Uiso 1 1 calc R . . . .
H04F H 0.9511 0.8881 0.2840 0.095 Uiso 1 1 calc R . . . .
C04H C 0.1067(7) 0.0752(5) 0.0220(4) 0.086(3) Uani 1 1 d . . . . .
H04V H 0.0734 0.0876 0.0461 0.129 Uiso 1 1 calc GR . . . .
H04W H 0.0750 0.0394 -0.0098 0.129 Uiso 1 1 calc GR . . . .
H04X H 0.1415 0.1154 0.0127 0.129 Uiso 1 1 calc GR . . . .
C04I C 0.6402(4) 0.7971(4) 0.4610(3) 0.0486(7) Uani 1 1 d . . . . .
H04I H 0.6143 0.7670 0.4273 0.058 Uiso 1 1 calc R . . . .
C04K C 0.7410(6) 0.3401(5) 0.1943(4) 0.105(4) Uani 1 1 d D . . . .
C04L C 1.1600(7) 0.5595(5) 0.1488(4) 0.0824(18) Uani 1 1 d . . . . .
H04G H 1.1891 0.6060 0.1472 0.124 Uiso 1 1 calc GR . . . .
H04H H 1.1648 0.5271 0.1177 0.124 Uiso 1 1 calc GR . . . .
H04J H 1.1804 0.5549 0.1803 0.124 Uiso 1 1 calc GR . . . .
C04M C 1.1024(5) 1.1975(4) 0.3553(3) 0.056(2) Uani 1 1 d . . . . .
H04M H 1.0859 1.1792 0.3186 0.067 Uiso 1 1 calc R . . . .
C04N C 0.2541(6) 0.2747(6) -0.0042(4) 0.106(2) Uani 1 1 d D . . . .
C04O C 0.1643(7) 0.2463(6) -0.0113(4) 0.106(2) Uani 1 1 d D . . . .
H04Y H 0.1434 0.2211 0.0137 0.159 Uiso 1 1 calc GR . . . .
H H 0.1433 0.2159 -0.0471 0.159 Uiso 1 1 calc GR . . . .
HA H 0.1501 0.2843 -0.0049 0.159 Uiso 1 1 calc GR . . . .
C04P C 1.0463(7) 0.5654(5) 0.1055(4) 0.0824(18) Uani 1 1 d . . . . .
H04K H 0.9925 0.5574 0.1065 0.124 Uiso 1 1 calc GR . . . .
H04L H 1.0516 0.5383 0.0716 0.124 Uiso 1 1 calc GR . . . .
H04N H 1.0784 0.6139 0.1105 0.124 Uiso 1 1 calc GR . . . .
C04Q C 1.1212(5) 1.2656(4) 0.3803(4) 0.065(2) Uani 1 1 d . . . . .
H04Q H 1.1158 1.2938 0.3616 0.078 Uiso 1 1 calc R . . . .
F04R F 0.8678(6) 0.9429(5) 0.2859(3) 0.1753(17) Uani 1 1 d D . . . .
C04T C 1.0549(6) 1.0329(4) 0.3134(3) 0.064(2) Uani 1 1 d . . . . .
H04T H 1.0430 1.0388 0.2812 0.077 Uiso 1 1 calc R . . . .
C04U C 0.0905(6) 0.3208(5) 0.1490(4) 0.077(3) Uani 1 1 d . . . . .
H04Z H 0.0764 0.3442 0.1295 0.092 Uiso 1 1 calc R . . . .
C04V C -0.0466(7) 0.2228(5) 0.1202(4) 0.101(2) Uani 1 1 d D . . . .
C0AA C 0.6568(7) 0.3018(10) 0.1754(10) 0.105(4) Uani 0.5 1 d D . P B 1
H0AA H 0.6284 0.3169 0.2023 0.158 Uiso 0.5 1 calc GR . P B 1
H0AB H 0.6413 0.2529 0.1686 0.158 Uiso 0.5 1 calc GR . P B 1
H0AC H 0.6456 0.3103 0.1431 0.158 Uiso 0.5 1 calc GR . P B 1
C04Y C 0.8295(8) 0.5358(6) 0.0284(4) 0.0900(17) Uani 1 1 d . . . . .
C4AA C 1.1448(13) 0.7766(10) 0.0758(7) 0.157(9) Uiso 0.5 1 d D . P C 2
C5AA C 0.308(2) 0.1852(15) 0.2834(12) 0.064(2) Uani 0.5 1 d D . P D 2
H5AA H 0.3330 0.1544 0.2713 0.077 Uiso 0.5 1 calc R . P D 2
H5AB H 0.2526 0.1571 0.2824 0.077 Uiso 0.5 1 calc R . P D 2
F054 F 0.8062(7) 0.8602(5) 0.3162(3) 0.1753(17) Uani 1 1 d D . . . .
C055 C 0.8944(7) 0.5710(5) 0.0027(4) 0.0900(17) Uani 1 1 d . . . . .
H05A H 0.8888 0.6090 -0.0045 0.135 Uiso 1 1 calc GR . . . .
H05B H 0.8951 0.5390 -0.0302 0.135 Uiso 1 1 calc GR . . . .
H05C H 0.9425 0.5884 0.0258 0.135 Uiso 1 1 calc GR . . . .
C056 C 0.0966(6) -0.0162(5) 0.0630(4) 0.082(3) Uani 1 1 d . . . . .
H05S H 0.1266 -0.0332 0.0796 0.124 Uiso 1 1 calc GR . . . .
H05T H 0.0648 -0.0516 0.0311 0.124 Uiso 1 1 calc GR . . . .
H05U H 0.0634 -0.0041 0.0873 0.124 Uiso 1 1 calc GR . . . .
C058 C 0.9936(5) 0.7263(4) 0.4485(3) 0.065(2) Uani 1 1 d D . . . .
H05D H 0.9572 0.6912 0.4182 0.097 Uiso 1 1 calc GR . . . .
H05E H 0.9686 0.7527 0.4694 0.097 Uiso 1 1 calc GR . . . .
H05F H 1.0101 0.7047 0.4700 0.097 Uiso 1 1 calc GR . . . .
C6AA C 0.3438(17) 0.2317(12) 0.3395(10) 0.064(2) Uani 0.5 1 d D . P D 2
H6AA H 0.3273 0.2037 0.3636 0.077 Uiso 0.5 1 calc R . P D 2
H6AB H 0.4004 0.2497 0.3415 0.077 Uiso 0.5 1 calc R . P D 2
C05D C 1.0285(7) 0.4690(5) 0.1430(4) 0.0824(18) Uani 1 1 d . . . . .
H05G H 1.0466 0.4575 0.1717 0.124 Uiso 1 1 calc GR . . . .
H05H H 1.0366 0.4431 0.1095 0.124 Uiso 1 1 calc GR . . . .
H05I H 0.9737 0.4574 0.1430 0.124 Uiso 1 1 calc GR . . . .
F05E F 0.7700(6) 0.9281(5) 0.3786(3) 0.1753(17) Uani 1 1 d D . . . .
C05G C 0.8356(7) 0.4714(5) 0.0336(4) 0.0900(17) Uani 1 1 d . . . . .
H05J H 0.8774 0.4850 0.0613 0.135 Uiso 1 1 calc GR . . . .
H05K H 0.8460 0.4473 0.0003 0.135 Uiso 1 1 calc GR . . . .
H05L H 0.7871 0.4413 0.0425 0.135 Uiso 1 1 calc GR . . . .
C05H C 0.7507(7) 0.5124(5) -0.0084(4) 0.0900(17) Uani 1 1 d . . . . .
H05M H 0.7068 0.4902 0.0088 0.135 Uiso 1 1 calc GR . . . .
H05N H 0.7489 0.4803 -0.0420 0.135 Uiso 1 1 calc GR . . . .
H05O H 0.7485 0.5524 -0.0143 0.135 Uiso 1 1 calc GR . . . .
C05I C -0.0604(7) 0.1584(5) 0.0801(5) 0.101(2) Uani 1 1 d D . . . .
H05V H -0.0289 0.1680 0.0522 0.152 Uiso 1 1 calc GR . . . .
H05W H -0.1148 0.1342 0.0654 0.152 Uiso 1 1 calc GR . . . .
H05X H -0.0466 0.1300 0.0961 0.152 Uiso 1 1 calc GR . . . .
C05L C -0.0647(7) 0.2718(5) 0.1002(5) 0.101(2) Uani 1 1 d D . . . .
H05Y H -0.0679 0.3068 0.1299 0.152 Uiso 1 1 calc GR . . . .
HB H -0.1138 0.2469 0.0771 0.152 Uiso 1 1 calc GR . . . .
HC H -0.0239 0.2935 0.0806 0.152 Uiso 1 1 calc GR . . . .
C5 C 1.0930 0.7071 0.0354 0.157(9) Uiso 0.5 1 d D . P C 2
H5A H 1.0417 0.7043 0.0288 0.235 Uiso 0.5 1 calc R . P C 2
H5B H 1.1155 0.7026 0.0027 0.235 Uiso 0.5 1 calc R . P C 2
H5C H 1.0892 0.6702 0.0493 0.235 Uiso 0.5 1 calc R . P C 2
C6 C 0.3236(12) 0.2912(9) 0.3586(8) 0.064(2) Uani 0.5 1 d D . P D 2
H6A H 0.3313 0.3150 0.3321 0.096 Uiso 0.5 1 calc GR . P D 2
H6B H 0.3567 0.3228 0.3913 0.096 Uiso 0.5 1 calc GR . P D 2
H6C H 0.2698 0.2745 0.3647 0.096 Uiso 0.5 1 calc GR . P D 2
C05Q C 0.6181(12) 0.7312(10) 0.1726(6) 0.0876(18) Uani 0.6 1 d D . P A 1
H05P H 0.5635 0.6999 0.1617 0.131 Uiso 0.6 1 calc R . P A 1
H05Q H 0.6237 0.7682 0.2040 0.131 Uiso 0.6 1 calc R . P A 1
H05R H 0.6391 0.7502 0.1443 0.131 Uiso 0.6 1 calc R . P A 1
C05R C -0.1066(6) 0.1985(6) 0.1560(5) 0.101(2) Uani 1 1 d D . . . .
H05Z H -0.0967 0.1674 0.1709 0.152 Uiso 1 1 calc GR . . . .
HD H -0.1580 0.1747 0.1357 0.152 Uiso 1 1 calc GR . . . .
HE H -0.1037 0.2378 0.1844 0.152 Uiso 1 1 calc GR . . . .
C7 C 0.7949(11) 0.3164(14) 0.2149(9) 0.093(4) Uiso 0.5 1 d D . P B 2
H7A H 0.8467 0.3410 0.2070 0.140 Uiso 0.5 1 calc GR . P B 2
H7B H 0.7770 0.2674 0.1980 0.140 Uiso 0.5 1 calc GR . P B 2
H7C H 0.7957 0.3256 0.2528 0.140 Uiso 0.5 1 calc GR . P B 2
C05W C 0.5447(7) 0.2364(6) 0.0114(5) 0.168(6) Uani 1 1 d D . . . .
C05Y C 0.2788(8) 0.2165(6) -0.0045(4) 0.106(2) Uani 1 1 d D . . . .
H05 H 0.3350 0.2352 -0.0001 0.159 Uiso 1 1 calc R . . . .
HF H 0.2591 0.1981 0.0242 0.159 Uiso 1 1 calc R . . . .
HG H 0.2577 0.1802 -0.0380 0.159 Uiso 1 1 calc R . . . .
F068 F 0.8468(7) 1.0177(5) 0.3493(3) 0.1753(17) Uani 1 1 d D . . . .
C24B C 1.1482(18) 0.8321(9) 0.0529(15) 0.157(9) Uiso 0.5 1 d D . P C 2
H24A H 1.0965 0.8294 0.0479 0.235 Uiso 0.5 1 calc R . P C 2
H24B H 1.1824 0.8768 0.0770 0.235 Uiso 0.5 1 calc R . P C 2
H24C H 1.1678 0.8259 0.0191 0.235 Uiso 0.5 1 calc R . P C 2
C25B C 1.2234(12) 0.7780(14) 0.0846(14) 0.157(9) Uiso 0.5 1 d D . P C 2
H25A H 1.2187 0.7416 0.0993 0.235 Uiso 0.5 1 calc R . P C 2
H25B H 1.2438 0.7712 0.0511 0.235 Uiso 0.5 1 calc R . P C 2
H25C H 1.2584 0.8222 0.1090 0.235 Uiso 0.5 1 calc R . P C 2
C26B C 0.7919(11) 0.3294(10) 0.1545(9) 0.105(4) Uani 0.5 1 d D . P B 1
H26A H 0.7819 0.3429 0.1245 0.158 Uiso 0.5 1 calc GR . P B 1
H26B H 0.7814 0.2812 0.1427 0.158 Uiso 0.5 1 calc GR . P B 1
H26C H 0.8457 0.3570 0.1701 0.158 Uiso 0.5 1 calc GR . P B 1
F8 F 0.7475(6) 0.9181(5) 0.2939(3) 0.1753(17) Uani 1 1 d D . . . .
C31B C 0.5977 0.2918 -0.0121 0.168(6) Uani 0.5 1 d D . P E 1
H31A H 0.6129 0.2703 -0.0444 0.253 Uiso 0.5 1 calc R . P E 1
H31B H 0.5702 0.3167 -0.0200 0.253 Uiso 0.5 1 calc R . P E 1
H31C H 0.6436 0.3236 0.0131 0.253 Uiso 0.5 1 calc R . P E 1
C47B C 0.5528(18) 0.1691(11) 0.0072(11) 0.168(6) Uani 0.5 1 d D . P E 2
H47A H 0.5701 0.1543 -0.0264 0.253 Uiso 0.5 1 calc R . P E 2
H47B H 0.5905 0.1775 0.0360 0.253 Uiso 0.5 1 calc R . P E 2
H47C H 0.5030 0.1335 0.0092 0.253 Uiso 0.5 1 calc R . P E 2
C9 C 0.4751 0.1715 -0.0257 0.168(6) Uani 0.5 1 d D . P E 1
H9A H 0.4930 0.1535 -0.0580 0.253 Uiso 0.5 1 calc R . P E 1
H9B H 0.4544 0.1366 -0.0079 0.253 Uiso 0.5 1 calc R . P E 1
H9C H 0.4349 0.1842 -0.0343 0.253 Uiso 0.5 1 calc R . P E 1
C12 C 0.6608(9) 0.6931(9) 0.1844(6) 0.0876(18) Uani 0.6 1 d D . P A 1
H12A H 0.6527 0.6550 0.1525 0.105 Uiso 0.6 1 calc R . P A 1
H12B H 0.6374 0.6730 0.2120 0.105 Uiso 0.6 1 calc R . P A 1
C1B C 0.7476(15) 0.7808(13) 0.1877(8) 0.0876(18) Uani 0.4 1 d D . P A 2
H1BA H 0.7604 0.7646 0.1523 0.105 Uiso 0.4 1 calc R . P A 2
H1BB H 0.7921 0.8239 0.2068 0.105 Uiso 0.4 1 calc R . P A 2
C1D C 0.4954(14) 0.2388(17) -0.0349(8) 0.168(6) Uani 0.5 1 d D . P E 2
H1DA H 0.5105 0.2207 -0.0685 0.253 Uiso 0.5 1 calc R . P E 2
H1DB H 0.4407 0.2112 -0.0346 0.253 Uiso 0.5 1 calc R . P E 2
H1DC H 0.5046 0.2860 -0.0303 0.253 Uiso 0.5 1 calc R . P E 2
C47A C 0.5995(14) 0.2041(17) 0.0248(9) 0.168(6) Uani 0.5 1 d D . P E 1
H47D H 0.6172 0.1853 -0.0073 0.253 Uiso 0.5 1 calc R . P E 1
H47E H 0.6440 0.2395 0.0500 0.253 Uiso 0.5 1 calc R . P E 1
H47F H 0.5710 0.1677 0.0401 0.253 Uiso 0.5 1 calc R . P E 1
C31A C 0.6296(11) 0.2902(12) 0.0116(10) 0.168(6) Uani 0.5 1 d D . P E 2
H31D H 0.6492 0.2737 -0.0204 0.253 Uiso 0.5 1 calc R . P E 2
H31E H 0.6295 0.3339 0.0129 0.253 Uiso 0.5 1 calc R . P E 2
H31F H 0.6625 0.2963 0.0422 0.253 Uiso 0.5 1 calc R . P E 2
C1E C 0.299(2) 0.1817(17) 0.2813(14) 0.064(2) Uani 0.5 1 d D . P D 1
H1EA H 0.3042 0.1400 0.2626 0.077 Uiso 0.5 1 calc R . P D 1
H1EB H 0.2443 0.1682 0.2871 0.077 Uiso 0.5 1 calc R . P D 1
C1F C 0.3501(16) 0.2158(12) 0.3342(9) 0.064(2) Uani 0.5 1 d D . P D 1
H1FA H 0.3448 0.1823 0.3528 0.077 Uiso 0.5 1 calc R . P D 1
H1FB H 0.4047 0.2399 0.3300 0.077 Uiso 0.5 1 calc R . P D 1
C1G C 0.3191(12) 0.2652(10) 0.3627(8) 0.064(2) Uani 0.5 1 d D . P D 1
H1GA H 0.3482 0.2905 0.3978 0.096 Uiso 0.5 1 calc R . P D 1
H1GB H 0.3242 0.2972 0.3431 0.096 Uiso 0.5 1 calc R . P D 1
H1GC H 0.2648 0.2400 0.3656 0.096 Uiso 0.5 1 calc R . P D 1
C1AA C 0.6798(16) 0.7962(15) 0.1816(9) 0.0876(18) Uani 0.4 1 d D . P A 2
H1AA H 0.6926 0.8303 0.1630 0.131 Uiso 0.4 1 calc R . P A 2
H1AB H 0.6355 0.7545 0.1616 0.131 Uiso 0.4 1 calc R . P A 2
H1AC H 0.6673 0.8140 0.2163 0.131 Uiso 0.4 1 calc R . P A 2
C1H C 1.1741(12) 0.7985(8) 0.0856(6) 0.082(2) Uani 0.5 1 d D . P C 1
C25A C 1.2568(12) 0.8082(9) 0.1006(6) 0.082(2) Uani 0.5 1 d D . P C 1
H25D H 1.2694 0.8242 0.1389 0.123 Uiso 0.5 1 calc GR . P C 1
H25E H 1.2934 0.8419 0.0858 0.123 Uiso 0.5 1 calc GR . P C 1
H25F H 1.2599 0.7647 0.0867 0.123 Uiso 0.5 1 calc GR . P C 1
C1I C 1.1337(13) 0.7319(7) 0.0421(6) 0.082(2) Uani 0.5 1 d D . P C 1
H1IA H 1.1355 0.6948 0.0533 0.123 Uiso 0.5 1 calc GR . P C 1
H1IB H 1.1595 0.7349 0.0108 0.123 Uiso 0.5 1 calc GR . P C 1
H1IC H 1.0801 0.7229 0.0339 0.123 Uiso 0.5 1 calc GR . P C 1
C24A C 1.1844(14) 0.8595(8) 0.0659(7) 0.082(2) Uani 0.5 1 d D . P C 1
H24D H 1.1338 0.8559 0.0552 0.123 Uiso 0.5 1 calc GR . P C 1
H24E H 1.2133 0.8591 0.0359 0.123 Uiso 0.5 1 calc GR . P C 1
H24F H 1.2125 0.9022 0.0941 0.123 Uiso 0.5 1 calc GR . P C 1
C1J C 0.7682(13) 0.3087(11) 0.2289(9) 0.105(4) Uani 0.5 1 d D . P B 1
H1JA H 0.8237 0.3350 0.2398 0.158 Uiso 0.5 1 calc GR . P B 1
H1JB H 0.7569 0.2616 0.2092 0.158 Uiso 0.5 1 calc GR . P B 1
H1JC H 0.7415 0.3092 0.2599 0.158 Uiso 0.5 1 calc GR . P B 1
C26A C 0.7520(13) 0.3346(13) 0.1362(6) 0.093(4) Uiso 0.5 1 d D . P B 2
H26D H 0.8066 0.3593 0.1337 0.140 Uiso 0.5 1 calc R . P B 2
H26E H 0.7337 0.2865 0.1157 0.140 Uiso 0.5 1 calc R . P B 2
H26F H 0.7227 0.3544 0.1223 0.140 Uiso 0.5 1 calc R . P B 2
C1K C 0.6587(8) 0.3032(13) 0.1998(9) 0.093(4) Uiso 0.5 1 d D . P B 2
H1KA H 0.6525 0.3126 0.2370 0.140 Uiso 0.5 1 calc GR . P B 2
H1KB H 0.6416 0.2542 0.1837 0.140 Uiso 0.5 1 calc GR . P B 2
H1KC H 0.6278 0.3186 0.1823 0.140 Uiso 0.5 1 calc GR . P B 2
C1L C 0.7464(9) 0.7336(8) 0.2018(6) 0.0876(18) Uani 0.6 1 d D . P A 1
H1LA H 0.7683 0.7518 0.1730 0.105 Uiso 0.6 1 calc R . P A 1
H1LB H 0.7528 0.7733 0.2318 0.105 Uiso 0.6 1 calc R . P A 1
C61A C 0.4178(16) 0.5421(10) 0.1806(13) 0.134 Uani 0.45 1 d D . P F 2
H61A H 0.4498 0.5793 0.2122 0.161 Uiso 0.45 1 calc R . P F 2
H61B H 0.4529 0.5403 0.1540 0.161 Uiso 0.45 1 calc R . P F 2
C2AA C 0.3651(16) 0.5674(11) 0.1604(11) 0.134 Uani 0.45 1 d D . P F 2
H2AA H 0.3124 0.5389 0.1659 0.161 Uiso 0.45 1 calc R . P F 2
H2AB H 0.3793 0.6142 0.1837 0.161 Uiso 0.45 1 calc R . P F 2
C16 C 0.4242 0.6308 0.1542 0.152(7) Uiso 0.55 1 d D . P F 1
H16A H 0.3931 0.6563 0.1606 0.228 Uiso 0.55 1 calc R . P F 1
H16B H 0.4787 0.6627 0.1592 0.228 Uiso 0.55 1 calc R . P F 1
H16C H 0.4096 0.6001 0.1181 0.228 Uiso 0.55 1 calc R . P F 1
C14 C 0.4101(17) 0.5878(14) 0.1936(11) 0.152(7) Uiso 0.55 1 d D . P F 1
H14A H 0.4229 0.6202 0.2294 0.182 Uiso 0.55 1 calc R . P F 1
H14B H 0.3543 0.5581 0.1885 0.182 Uiso 0.55 1 calc R . P F 1
C15 C 0.4508 0.5432 0.1928 0.152(7) Uiso 0.55 1 d D . P F 1
H15A H 0.4747 0.5374 0.1603 0.182 Uiso 0.55 1 calc R . P F 1
H15B H 0.4918 0.5648 0.2230 0.182 Uiso 0.55 1 calc R . P F 1
C3AA C 0.3604(17) 0.5700(11) 0.1049(11) 0.134 Uani 0.45 1 d D . P F 2
H3AA H 0.3891 0.5470 0.0846 0.201 Uiso 0.45 1 calc GR . P F 2
H3AB H 0.3825 0.6176 0.1050 0.201 Uiso 0.45 1 calc GR . P F 2
H3AC H 0.3065 0.5470 0.0890 0.201 Uiso 0.45 1 calc GR . P F 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'
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'
P P 0.1023 0.0942 '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
N4 Ir1 N3 77.88(18) 2_666 . ?
N2 Ir1 N3 93.0(2) 2_666 . ?
N2 Ir1 N4 87.9(2) 2_666 2_666 ?
N2 Ir1 N1 174.5(2) 2_666 . ?
N2 Ir1 C2 79.0(2) 2_666 2_666 ?
N2 Ir1 C1 95.9(2) 2_666 . ?
N1 Ir1 N3 91.0(2) . . ?
N1 Ir1 N4 96.6(2) . 2_666 ?
N1 Ir1 C2 97.4(2) . 2_666 ?
N1 Ir1 C1 80.0(2) . . ?
C2 Ir1 N3 169.4(2) 2_666 . ?
C2 Ir1 N4 94.7(2) 2_666 2_666 ?
C1 Ir1 N3 96.1(2) . . ?
C1 Ir1 N4 173.1(2) . 2_666 ?
C1 Ir1 C2 91.7(2) . 2_666 ?
N8 Ir2 N7 78.21(19) 2_776 . ?
N5 Ir2 N8 95.00(19) . 2_776 ?
N5 Ir2 N7 90.21(19) . . ?
N5 Ir2 N6 173.8(2) . 2_776 ?
N5 Ir2 C3 79.9(3) . . ?
N5 Ir2 C4 94.8(2) . 2_776 ?
N6 Ir2 N8 87.0(2) 2_776 2_776 ?
N6 Ir2 N7 96.0(2) 2_776 . ?
N6 Ir2 C3 98.8(3) 2_776 . ?
N6 Ir2 C4 79.2(2) 2_776 2_776 ?
C3 Ir2 N8 171.2(3) . 2_776 ?
C3 Ir2 N7 94.6(3) . . ?
C3 Ir2 C4 91.9(3) . 2_776 ?
C4 Ir2 N8 95.6(2) 2_776 2_776 ?
C4 Ir2 N7 172.4(2) 2_776 . ?
F00G P003 F00B 90.3(3) . . ?
F00G P003 F00S 179.2(4) . . ?
F00S P003 F00B 90.0(3) . . ?
F00Z P003 F00B 89.2(3) . . ?
F00Z P003 F00G 88.8(3) . . ?
F00Z P003 F00S 90.5(3) . . ?
F014 P003 F00B 179.6(3) . . ?
F014 P003 F00G 89.2(3) . . ?
F014 P003 F00S 90.4(3) . . ?
F014 P003 F00Z 90.8(4) . . ?
F014 P003 F01B 89.8(4) . . ?
F01B P003 F00B 90.2(3) . . ?
F01B P003 F00G 91.0(3) . . ?
F01B P003 F00S 89.8(3) . . ?
F01B P003 F00Z 179.4(4) . . ?
F03C P005 F054 83.3(6) . . ?
F03C P005 F05E 87.9(6) . . ?
F03C P005 F068 90.0(6) . . ?
F03C P005 F8 173.4(6) . . ?
F04R P005 F03C 92.4(6) . . ?
F04R P005 F054 85.3(5) . . ?
F04R P005 F05E 176.3(6) . . ?
F04R P005 F068 89.9(6) . . ?
F04R P005 F8 88.4(5) . . ?
F05E P005 F054 91.1(6) . . ?
F05E P005 F068 93.8(6) . . ?
F068 P005 F054 171.6(7) . . ?
F8 P005 F054 90.2(6) . . ?
F8 P005 F05E 91.0(6) . . ?
F8 P005 F068 96.6(6) . . ?
C016 O007 C02L 112.9(5) . . ?
C02S O00A C02K 112.9(6) . . ?
C02M O00D C022 110.9(6) . . ?
C019 N8 Ir2 128.9(4) . 2_776 ?
C01F N8 Ir2 114.3(4) . 2_776 ?
C01F N8 C019 116.8(5) . . ?
C01L O00F C02I 112.7(6) . . ?
C015 N3 Ir1 127.9(4) . . ?
C01A N3 Ir1 113.9(4) . . ?
C01A N3 C015 118.0(5) . . ?
C00X N4 Ir1 130.4(4) . 2_666 ?
C00X N4 C01A 116.5(5) . . ?
C01A N4 Ir1 113.0(4) . 2_666 ?
C01F N7 Ir2 112.9(4) . . ?
C01F N7 C026 118.6(5) . . ?
C026 N7 Ir2 128.5(4) . . ?
C03G O00K C029 114.6(6) . . ?
N00N N5 Ir2 129.1(4) . . ?
N00N N5 C023 113.2(5) . . ?
C023 N5 Ir2 117.6(4) . . ?
N00V N2 Ir1 129.2(4) . 2_666 ?
N00V N2 C01R 112.4(5) . . ?
C01R N2 Ir1 118.1(4) . 2_666 ?
N5 N00N N00Q 102.6(5) . . ?
N012 N1 Ir1 131.1(5) . . ?
N012 N1 C021 112.3(5) . . ?
C021 N1 Ir1 116.6(4) . . ?
C01Y O00P C0 124.4(10) . . ?
C01Y O00P C1L 111.7(8) . . ?
N00N N00Q C01H 118.6(5) . . ?
N00N N00Q C020 112.4(5) . . ?
C020 N00Q C01H 128.9(6) . . ?
C02Q O00R C61A 101.3(13) . . ?
C02Q O00R C15 115.4(5) . . ?
N017 N6 Ir2 130.5(5) . 2_776 ?
N017 N6 C02P 111.5(6) . . ?
C02P N6 Ir2 116.9(5) . 2_776 ?
C00X C00U C015 120.1(6) . . ?
N2 N00V N011 103.1(5) . . ?
C01K O00W C5AA 112.6(12) . . ?
C01K O00W C1E 108.2(13) . . ?
N4 C00X C00U 121.0(6) . . ?
C01Q C3 Ir2 128.7(6) . . ?
C01Q C3 C02F 116.1(7) . . ?
C02F C3 Ir2 115.1(5) . . ?
C01J C2 Ir1 115.5(5) . 2_666 ?
C03S C2 Ir1 128.2(5) . 2_666 ?
C03S C2 C01J 116.3(7) . . ?
N00V N011 C03H 117.8(6) . . ?
C02X N011 N00V 112.6(5) . . ?
C02X N011 C03H 129.5(6) . . ?
N1 N012 N013 103.6(5) . . ?
N012 N013 C02D 117.2(6) . . ?
N012 N013 C03K 113.2(6) . . ?
C03K N013 C02D 129.3(6) . . ?
N3 C015 C00U 119.4(6) . . ?
O007 C016 C01C 119.5(6) . . ?
O007 C016 C01X 120.1(6) . . ?
C01C C016 C01X 120.3(6) . . ?
N6 N017 N03B 103.1(6) . . ?
C01E C1 Ir1 115.7(5) . . ?
C01I C1 Ir1 129.2(5) . . ?
C01I C1 C01E 115.0(6) . . ?
N8 C019 C030 119.8(6) . . ?
N3 C01A N4 125.1(5) . . ?
N3 C01A C01A 117.6(7) . 2_666 ?
N4 C01A C01A 117.3(7) . 2_666 ?
C016 C01C C01M 122.2(6) . . ?
C02T C01C C016 118.3(6) . . ?
C02T C01C C01M 119.3(6) . . ?
C1 C01E C021 112.8(6) . . ?
C01Z C01E C1 124.2(7) . . ?
C01Z C01E C021 122.9(6) . . ?
N8 C01F C01F 115.7(7) . 2_776 ?
N7 C01F N8 125.5(6) . . ?
N7 C01F C01F 118.8(7) . 2_776 ?
N00Q C01H C02I 110.8(6) . . ?
C1 C01I C02U 122.4(7) . . ?
C2 C01J C01R 112.4(6) . . ?
C03E C01J C2 122.3(7) . . ?
C03E C01J C01R 125.2(7) . . ?
O00W C01K C01V 118.1(6) . . ?
C02G C01K O00W 120.1(7) . . ?
C02G C01K C01V 121.9(6) . . ?
O00F C01L C02O 117.8(7) . . ?
C02E C01L O00F 119.5(7) . . ?
C02E C01L C02O 122.6(7) . . ?
C02O C01M C01C 111.3(6) . . ?
C02B C4 Ir2 129.3(5) . 2_776 ?
C031 C4 Ir2 115.6(5) . 2_776 ?
C031 C4 C02B 114.9(6) . . ?
C01X C01P C02R 123.8(7) . . ?
C040 C01Q C3 121.3(8) . . ?
N2 C01R C01J 115.0(6) . . ?
C02X C01R N2 106.3(6) . . ?
C02X C01R C01J 138.6(7) . . ?
C02N C01S C02E 122.5(8) . . ?
C025 C01T C01V 121.7(8) . . ?
C024 C01U C02Z 110.9(8) . . ?
C01K C01V C034 123.9(6) . . ?
C01T C01V C01K 117.4(7) . . ?
C01T C01V C034 118.7(7) . . ?
C02Q C01W C04B 123.5(7) . . ?
C03L C01W C02Q 115.9(9) . . ?
C03L C01W C04B 120.2(9) . . ?
C016 C01X C03D 123.2(6) . . ?
C01P C01X C016 118.3(7) . . ?
C01P C01X C03D 118.1(6) . . ?
O00P C01Y C035 119.0(10) . . ?
O00P C01Y C03A 120.2(9) . . ?
C03A C01Y C035 120.8(8) . . ?
C01E C01Z C02A 118.4(7) . . ?
C023 C020 N00Q 105.5(6) . . ?
N1 C021 C01E 114.6(6) . . ?
C03K C021 N1 104.7(6) . . ?
C03K C021 C01E 140.6(7) . . ?
O00D C022 C03H 105.1(6) . . ?
N5 C023 C02F 114.8(6) . . ?
C020 C023 N5 106.2(6) . . ?
C020 C023 C02F 138.9(6) . . ?
C03G C024 C01U 120.8(9) . . ?
C03N C024 C01U 119.2(9) . . ?
C03N C024 C03G 118.8(10) . . ?
C01T C025 C02C 118.5(7) . . ?
C01T C025 C037 122.7(7) . . ?
C02C C025 C037 118.7(7) . . ?
N7 C026 C030 120.4(6) . . ?
O00K C029 C02D 105.5(6) . . ?
C02U C02A C01Z 119.6(7) . . ?
C039 C02B C4 121.7(7) . . ?
C02G C02C C025 121.5(7) . . ?
N013 C02D C029 112.7(6) . . ?
C01L C02E C01S 116.3(8) . . ?
C01L C02E C03Q 120.8(8) . . ?
C01S C02E C03Q 122.5(8) . . ?
C3 C02F C023 112.2(6) . . ?
C04I C02F C3 122.7(7) . . ?
C04I C02F C023 125.0(7) . . ?
C01K C02G C02C 118.4(7) . . ?
C01K C02G C02W 123.0(6) . . ?
C02C C02G C02W 118.5(7) . . ?
O00F C02I C01H 103.5(6) . . ?
O00A C02K C04G 109.3(6) . . ?
O007 C02L C044 109.4(7) . . ?
O00D C02M C036 119.5(7) . . ?
O00D C02M C03T 118.8(7) . . ?
C036 C02M C03T 121.6(7) . . ?
C01S C02N C04K 121.9(8) . . ?
C038 C02N C01S 119.5(8) . . ?
C038 C02N C04K 118.4(9) . . ?
C01L C02O C01M 121.2(7) . . ?
C038 C02O C01L 117.7(7) . . ?
C038 C02O C01M 120.9(7) . . ?
N6 C02P C031 115.9(6) . . ?
N6 C02P C04T 107.4(7) . . ?
C04T C02P C031 136.7(7) . . ?
O00R C02Q C01W 118.6(9) . . ?
C02Z C02Q O00R 118.3(10) . . ?
C02Z C02Q C01W 123.1(8) . . ?
C01P C02R C048 119.8(7) . . ?
C02T C02R C01P 116.7(7) . . ?
C02T C02R C048 123.1(7) . . ?
O00A C02S C03V 119.0(7) . . ?
O00A C02S C04D 117.9(9) . . ?
C03V C02S C04D 123.0(8) . . ?
C02R C02T C01C 122.6(7) . . ?
C02A C02U C01I 120.2(7) . . ?
C036 C02W C02G 110.7(6) . . ?
N011 C02X C01R 105.6(6) . . ?
C03L C02Y C03P 119.7(10) . . ?
C03L C02Y C04N 121.3(11) . . ?
C03P C02Y C04N 118.2(11) . . ?
C02Q C02Z C01U 124.3(8) . . ?
C02Q C02Z C03P 118.2(10) . . ?
C03P C02Z C01U 116.9(10) . . ?
C026 C030 C019 119.0(6) . . ?
C4 C031 C02P 111.9(6) . . ?
C04M C031 C4 122.8(7) . . ?
C04M C031 C02P 125.2(7) . . ?
C035 C033 C03J 122.2(10) . . ?
C04A C034 C01V 114.7(7) . . ?
C01Y C035 C03Q 123.6(8) . . ?
C033 C035 C01Y 117.4(10) . . ?
C033 C035 C03Q 118.6(9) . . ?
C02M C036 C02W 121.3(7) . . ?
C02M C036 C03F 117.1(7) . . ?
C03F C036 C02W 121.2(7) . . ?
C025 C037 C03Y 111.3(7) . . ?
C025 C037 C056 107.3(8) . . ?
C03Y C037 C056 109.0(8) . . ?
C04H C037 C025 111.0(7) . . ?
C04H C037 C03Y 108.8(9) . . ?
C04H C037 C056 109.4(8) . . ?
C02N C038 C02O 121.4(8) . . ?
C04Q C039 C02B 121.5(7) . . ?
C01Y C03A C03W 118.6(10) . . ?
C01Y C03A C043 122.9(8) . . ?
C03W C03A C043 118.5(10) . . ?
N017 N03B C04G 118.7(7) . . ?
N017 N03B C04T 113.9(6) . . ?
C04T N03B C04G 127.3(7) . . ?
C03V C03D C01X 107.5(6) . . ?
C049 C03E C01J 119.3(7) . . ?
C03U C03F C036 123.4(8) . . ?
O00K C03G C024 118.4(8) . . ?
O00K C03G C04A 118.5(8) . . ?
C04A C03G C024 122.8(8) . . ?
N011 C03H C022 108.4(6) . . ?
C040 C03I C04I 118.5(7) . . ?
C033 C03J C04Y 119.6(10) . . ?
C03W C03J C033 118.6(8) . . ?
C03W C03J C04Y 121.8(10) . . ?
N013 C03K C021 106.2(6) . . ?
C02Y C03L C01W 123.0(11) . . ?
C046 C03M C03V 121.9(10) . . ?
C024 C03N C041 120.4(10) . . ?
C041 C03O C04A 123.7(11) . . ?
C02Y C03P C02Z 119.7(11) . . ?
C02E C03Q C035 110.6(8) . . ?
C046 C03R C04D 125.4(10) . . ?
C042 C03S C2 120.7(7) . . ?
C02M C03T C04B 118.9(8) . . ?
C04U C03T C02M 118.0(8) . . ?
C04U C03T C04B 122.5(8) . . ?
C03F C03U C04U 117.8(8) . . ?
C03F C03U C04V 120.8(9) . . ?
C04U C03U C04V 121.3(9) . . ?
C02S C03V C03D 122.6(7) . . ?
C02S C03V C03M 116.7(8) . . ?
C03M C03V C03D 119.9(8) . . ?
C03J C03W C03A 121.8(11) . . ?
O00P C0 C1B 119.9(17) . . ?
C03I C040 C01Q 121.5(7) . . ?
C03N C041 C05W 122.8(12) . . ?
C03O C041 C03N 118.4(10) . . ?
C03O C041 C05W 118.7(12) . . ?
C049 C042 C03S 123.3(7) . . ?
C04D C043 C03A 111.3(7) . . ?
C058 C044 C02L 111.2(8) . . ?
C03M C046 C03R 117.6(8) . . ?
C03M C046 C4AA 131.8(14) . . ?
C03M C046 C1H 118.7(12) . . ?
C03R C046 C4AA 107.8(13) . . ?
C03R C046 C1H 123.7(11) . . ?
C02R C048 C04L 108.6(7) . . ?
C02R C048 C04P 108.7(7) . . ?
C04P C048 C04L 108.1(8) . . ?
C05D C048 C02R 112.3(7) . . ?
C05D C048 C04L 107.3(8) . . ?
C05D C048 C04P 111.7(8) . . ?
C042 C049 C03E 118.1(7) . . ?
C03G C04A C034 121.4(8) . . ?
C03G C04A C03O 115.7(9) . . ?
C03O C04A C034 122.8(9) . . ?
C03T C04B C01W 110.6(7) . . ?
C02S C04D C043 121.8(8) . . ?
C03R C04D C02S 115.0(10) . . ?
C03R C04D C043 123.1(9) . . ?
N03B C04G C02K 113.0(7) . . ?
C02F C04I C03I 119.9(8) . . ?
C0AA C04K C02N 111.5(10) . . ?
C0AA C04K C26B 115.3(12) . . ?
C0AA C04K C1J 112.4(13) . . ?
C7 C04K C02N 113.4(13) . . ?
C7 C04K C26A 106.6(10) . . ?
C26B C04K C02N 109.3(10) . . ?
C26B C04K C1J 92.6(15) . . ?
C1J C04K C02N 114.6(11) . . ?
C26A C04K C02N 101.4(12) . . ?
C1K C04K C02N 108.0(12) . . ?
C1K C04K C7 115.3(12) . . ?
C1K C04K C26A 111.3(11) . . ?
C04Q C04M C031 120.8(8) . . ?
C04F C04N C02Y 105.8(10) . . ?
C04F C04N C05Y 110.5(10) . . ?
C04O C04N C02Y 111.7(9) . . ?
C04O C04N C04F 110.7(9) . . ?
C04O C04N C05Y 110.7(10) . . ?
C05Y C04N C02Y 107.4(8) . . ?
C039 C04Q C04M 118.1(8) . . ?
N03B C04T C02P 104.0(7) . . ?
C03T C04U C03U 121.8(8) . . ?
C05I C04V C03U 109.7(8) . . ?
C05I C04V C05L 114.7(10) . . ?
C05I C04V C05R 101.9(10) . . ?
C05L C04V C03U 112.8(9) . . ?
C05L C04V C05R 106.1(10) . . ?
C05R C04V C03U 111.0(9) . . ?
C03J C04Y C05G 110.9(9) . . ?
C03J C04Y C05H 108.1(9) . . ?
C055 C04Y C03J 112.3(9) . . ?
C055 C04Y C05G 107.8(10) . . ?
C055 C04Y C05H 108.6(10) . . ?
C05G C04Y C05H 109.0(9) . . ?
C046 C4AA C5 119.9(14) . . ?
C24B C4AA C046 107(2) . . ?
C24B C4AA C5 107.6(14) . . ?
C25B C4AA C046 103(2) . . ?
C25B C4AA C5 107.2(14) . . ?
C25B C4AA C24B 112.1(16) . . ?
O00W C5AA C6AA 108(2) . . ?
C6 C6AA C5AA 115(3) . . ?
C041 C05W C31B 113.3(10) . . ?
C041 C05W C47B 115.0(14) . . ?
C041 C05W C9 110.3(8) . . ?
C041 C05W C1D 106.4(14) . . ?
C041 C05W C47A 108.5(14) . . ?
C041 C05W C31A 106.6(12) . . ?
C31B C05W C9 118.8(8) . . ?
C31B C05W C47A 102.9(16) . . ?
C47B C05W C1D 119.2(17) . . ?
C47B C05W C31A 104.0(13) . . ?
C9 C05W C47A 101.8(11) . . ?
C31A C05W C1D 104.5(12) . . ?
C05Q C12 C1L 116.8(16) . . ?
C0 C1B C1AA 117(2) . . ?
O00W C1E C1F 110.8(18) . . ?
C1G C1F C1E 102(3) . . ?
C25A C1H C046 113.8(13) . . ?
C1I C1H C046 107.4(12) . . ?
C1I C1H C25A 108.1(11) . . ?
C1I C1H C24A 110.6(11) . . ?
C24A C1H C046 111.4(12) . . ?
C24A C1H C25A 105.5(12) . . ?
O00P C1L C12 124.5(14) . . ?
C2AA C61A O00R 127.5(19) . . ?
C3AA C2AA C61A 122.0(18) . . ?
C15 C14 C16 121.2(14) . . ?
O00R C15 C14 109.0(12) . . ?
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 N3 2.175(5) . ?
Ir1 N4 2.167(5) 2_666 ?
Ir1 N2 2.003(5) 2_666 ?
Ir1 N1 2.025(5) . ?
Ir1 C2 2.074(7) 2_666 ?
Ir1 C1 2.043(7) . ?
Ir2 N8 2.161(5) 2_776 ?
Ir2 N7 2.194(5) . ?
Ir2 N5 2.015(5) . ?
Ir2 N6 2.025(5) 2_776 ?
Ir2 C3 2.048(7) . ?
Ir2 C4 2.061(7) 2_776 ?
P003 F00B 1.632(5) . ?
P003 F00G 1.604(5) . ?
P003 F00S 1.604(5) . ?
P003 F00Z 1.604(6) . ?
P003 F014 1.583(6) . ?
P003 F01B 1.593(6) . ?
P005 F03C 1.565(9) . ?
P005 F04R 1.559(9) . ?
P005 F054 1.599(9) . ?
P005 F05E 1.576(9) . ?
P005 F068 1.581(9) . ?
P005 F8 1.566(9) . ?
O007 C016 1.385(8) . ?
O007 C02L 1.418(9) . ?
O00A C02K 1.448(8) . ?
O00A C02S 1.393(9) . ?
O00D C022 1.437(8) . ?
O00D C02M 1.402(9) . ?
N8 Ir2 2.161(5) 2_776 ?
N8 C019 1.365(8) . ?
N8 C01F 1.359(8) . ?
O00F C01L 1.410(8) . ?
O00F C02I 1.437(8) . ?
N3 C015 1.374(8) . ?
N3 C01A 1.331(8) . ?
N4 Ir1 2.167(5) 2_666 ?
N4 C00X 1.359(8) . ?
N4 C01A 1.368(8) . ?
N7 C01F 1.324(8) . ?
N7 C026 1.339(8) . ?
O00K C029 1.443(8) . ?
O00K C03G 1.380(10) . ?
N5 N00N 1.329(7) . ?
N5 C023 1.370(8) . ?
N2 Ir1 2.003(5) 2_666 ?
N2 N00V 1.340(7) . ?
N2 C01R 1.376(9) . ?
N00N N00Q 1.357(7) . ?
N1 N012 1.335(7) . ?
N1 C021 1.397(9) . ?
O00P C01Y 1.352(9) . ?
O00P C0 1.370(16) . ?
O00P C1L 1.397(13) . ?
N00Q C01H 1.452(8) . ?
N00Q C020 1.377(9) . ?
O00R C02Q 1.402(9) . ?
O00R C61A 1.532(14) . ?
O00R C15 1.473(5) . ?
N6 Ir2 2.025(5) 2_776 ?
N6 N017 1.337(7) . ?
N6 C02P 1.347(9) . ?
C00U C00X 1.372(10) . ?
C00U C015 1.379(10) . ?
N00V N011 1.369(8) . ?
O00W C01K 1.407(8) . ?
O00W C5AA 1.453(14) . ?
O00W C1E 1.458(14) . ?
C3 C01Q 1.419(10) . ?
C3 C02F 1.439(11) . ?
C2 Ir1 2.074(7) 2_666 ?
C2 C01J 1.417(10) . ?
C2 C03S 1.397(10) . ?
N011 C02X 1.362(9) . ?
N011 C03H 1.474(9) . ?
N012 N013 1.345(8) . ?
N013 C02D 1.500(9) . ?
N013 C03K 1.353(10) . ?
C016 C01C 1.416(10) . ?
C016 C01X 1.415(10) . ?
N017 N03B 1.339(9) . ?
C1 C01E 1.428(9) . ?
C1 C01I 1.381(9) . ?
C019 C030 1.402(9) . ?
C01A C01A 1.483(12) 2_666 ?
C01C C01M 1.526(10) . ?
C01C C02T 1.410(10) . ?
C01E C01Z 1.391(10) . ?
C01E C021 1.478(9) . ?
C01F C01F 1.519(13) 2_776 ?
C01H C02I 1.531(10) . ?
C01I C02U 1.423(10) . ?
C01J C01R 1.470(10) . ?
C01J C03E 1.409(10) . ?
C01K C01V 1.410(11) . ?
C01K C02G 1.391(10) . ?
C01L C02E 1.407(11) . ?
C01L C02O 1.420(11) . ?
C01M C02O 1.524(10) . ?
C4 Ir2 2.061(7) 2_776 ?
C4 C02B 1.415(9) . ?
C4 C031 1.408(10) . ?
C01P C01X 1.378(10) . ?
C01P C02R 1.403(11) . ?
C01Q C040 1.399(10) . ?
C01R C02X 1.371(10) . ?
C01S C02E 1.411(12) . ?
C01S C02N 1.391(13) . ?
C01T C01V 1.407(10) . ?
C01T C025 1.394(11) . ?
C01U C024 1.497(15) . ?
C01U C02Z 1.566(15) . ?
C01V C034 1.526(11) . ?
C01W C02Q 1.422(14) . ?
C01W C03L 1.397(11) . ?
C01W C04B 1.514(14) . ?
C01X C03D 1.547(10) . ?
C01Y C035 1.443(14) . ?
C01Y C03A 1.408(15) . ?
C01Z C02A 1.398(10) . ?
C020 C023 1.346(9) . ?
C021 C03K 1.373(10) . ?
C022 C03H 1.525(9) . ?
C023 C02F 1.490(10) . ?
C024 C03G 1.436(12) . ?
C024 C03N 1.392(13) . ?
C025 C02C 1.400(11) . ?
C025 C037 1.548(10) . ?
C026 C030 1.388(10) . ?
C029 C02D 1.507(11) . ?
C02A C02U 1.390(11) . ?
C02B C039 1.403(11) . ?
C02C C02G 1.394(9) . ?
C02E C03Q 1.516(13) . ?
C02F C04I 1.362(10) . ?
C02G C02W 1.530(11) . ?
C02K C04G 1.487(11) . ?
C02L C044 1.495(11) . ?
C02M C036 1.406(11) . ?
C02M C03T 1.427(11) . ?
C02N C038 1.381(12) . ?
C02N C04K 1.583(12) . ?
C02O C038 1.402(10) . ?
C02P C031 1.488(10) . ?
C02P C04T 1.368(11) . ?
C02Q C02Z 1.365(14) . ?
C02R C02T 1.395(11) . ?
C02R C048 1.524(11) . ?
C02S C03V 1.406(13) . ?
C02S C04D 1.433(12) . ?
C02W C036 1.505(11) . ?
C02Y C03L 1.369(16) . ?
C02Y C03P 1.392(17) . ?
C02Y C04N 1.576(14) . ?
C02Z C03P 1.431(12) . ?
C031 C04M 1.393(10) . ?
C033 C035 1.407(12) . ?
C033 C03J 1.410(15) . ?
C034 C04A 1.505(12) . ?
C035 C03Q 1.522(15) . ?
C036 C03F 1.424(10) . ?
C037 C03Y 1.550(13) . ?
C037 C04H 1.522(13) . ?
C037 C056 1.591(14) . ?
C039 C04Q 1.372(12) . ?
C03A C03W 1.417(11) . ?
C03A C043 1.557(14) . ?
N03B C04G 1.481(10) . ?
N03B C04T 1.340(10) . ?
C03D C03V 1.500(11) . ?
C03E C049 1.406(11) . ?
C03F C03U 1.378(12) . ?
C03G C04A 1.394(12) . ?
C03I C040 1.386(11) . ?
C03I C04I 1.440(10) . ?
C03J C03W 1.390(14) . ?
C03J C04Y 1.540(12) . ?
C03M C03V 1.462(11) . ?
C03M C046 1.383(14) . ?
C03N C041 1.415(16) . ?
C03O C041 1.405(16) . ?
C03O C04A 1.415(13) . ?
C03R C046 1.389(16) . ?
C03R C04D 1.411(13) . ?
C03S C042 1.391(10) . ?
C03T C04B 1.505(13) . ?
C03T C04U 1.406(12) . ?
C03U C04U 1.421(14) . ?
C03U C04V 1.547(13) . ?
C0 C1B 1.491(17) . ?
C041 C05W 1.500(16) . ?
C042 C049 1.365(11) . ?
C043 C04D 1.515(15) . ?
C044 C058 1.491(11) . ?
C046 C4AA 1.539(17) . ?
C046 C1H 1.566(14) . ?
C048 C04L 1.578(14) . ?
C048 C04P 1.572(13) . ?
C048 C05D 1.506(13) . ?
C04F C04N 1.568(12) . ?
C04K C0AA 1.493(12) . ?
C04K C7 1.517(12) . ?
C04K C26B 1.493(13) . ?
C04K C1J 1.522(14) . ?
C04K C26A 1.551(12) . ?
C04K C1K 1.487(12) . ?
C04M C04Q 1.389(12) . ?
C04N C04O 1.568(12) . ?
C04N C05Y 1.575(12) . ?
C04V C05I 1.471(11) . ?
C04V C05L 1.513(11) . ?
C04V C05R 1.529(12) . ?
C04Y C055 1.469(16) . ?
C04Y C05G 1.553(15) . ?
C04Y C05H 1.612(16) . ?
C4AA C5 1.548(17) . ?
C4AA C24B 1.523(18) . ?
C4AA C25B 1.523(18) . ?
C5AA C6AA 1.537(18) . ?
C6AA C6 1.514(16) . ?
C05Q C12 1.504(14) . ?
C05W C31B 1.548(11) . ?
C05W C47B 1.570(15) . ?
C05W C9 1.581(11) . ?
C05W C1D 1.588(15) . ?
C05W C47A 1.605(15) . ?
C05W C31A 1.585(14) . ?
C12 C1L 1.513(17) . ?
C1B C1AA 1.508(17) . ?
C1E C1F 1.530(17) . ?
C1F C1G 1.511(17) . ?
C1H C25A 1.555(16) . ?
C1H C1I 1.513(15) . ?
C1H C24A 1.552(14) . ?
C61A C2AA 1.519(18) . ?
C2AA C3AA 1.510(10) . ?
C16 C14 1.578(17) . ?
C14 C15 1.513(17) . ?
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 N3 C015 C00U -173.8(4) . . . . ?
Ir1 N3 C01A N4 176.8(4) . . . . ?
Ir1 N3 C01A C01A -4.6(8) . . . 2_666 ?
Ir1 N4 C00X C00U -178.1(5) 2_666 . . . ?
Ir1 N4 C01A N3 175.9(4) 2_666 . . . ?
Ir1 N4 C01A C01A -2.7(8) 2_666 . . 2_666 ?
Ir1 N2 N00V N011 -174.1(4) 2_666 . . . ?
Ir1 N2 C01R C01J -2.9(7) 2_666 . . . ?
Ir1 N2 C01R C02X 174.0(4) 2_666 . . . ?
Ir1 N1 N012 N013 178.9(5) . . . . ?
Ir1 N1 C021 C01E 3.3(8) . . . . ?
Ir1 N1 C021 C03K -178.3(5) . . . . ?
Ir1 C2 C01J C01R 2.2(7) 2_666 . . . ?
Ir1 C2 C01J C03E -176.0(6) 2_666 . . . ?
Ir1 C2 C03S C042 176.5(5) 2_666 . . . ?
Ir1 C1 C01E C01Z 175.8(6) . . . . ?
Ir1 C1 C01E C021 -3.8(8) . . . . ?
Ir1 C1 C01I C02U -176.8(5) . . . . ?
Ir2 N8 C019 C030 -179.7(5) 2_776 . . . ?
Ir2 N8 C01F N7 -179.7(5) 2_776 . . . ?
Ir2 N8 C01F C01F 1.7(8) 2_776 . . 2_776 ?
Ir2 N7 C01F N8 -178.7(4) . . . . ?
Ir2 N7 C01F C01F -0.2(8) . . . 2_776 ?
Ir2 N7 C026 C030 177.7(5) . . . . ?
Ir2 N5 N00N N00Q 179.4(4) . . . . ?
Ir2 N5 C023 C020 -179.6(4) . . . . ?
Ir2 N5 C023 C02F -2.4(7) . . . . ?
Ir2 N6 N017 N03B 166.3(5) 2_776 . . . ?
Ir2 N6 C02P C031 7.5(8) 2_776 . . . ?
Ir2 N6 C02P C04T -170.0(6) 2_776 . . . ?
Ir2 C3 C01Q C040 175.1(6) . . . . ?
Ir2 C3 C02F C023 5.4(8) . . . . ?
Ir2 C3 C02F C04I -178.1(6) . . . . ?
Ir2 C4 C02B C039 -175.0(6) 2_776 . . . ?
Ir2 C4 C031 C02P -3.6(7) 2_776 . . . ?
Ir2 C4 C031 C04M 174.3(6) 2_776 . . . ?
O007 C016 C01C C01M 2.8(11) . . . . ?
O007 C016 C01C C02T 178.0(6) . . . . ?
O007 C016 C01X C01P -179.0(6) . . . . ?
O007 C016 C01X C03D -6.8(10) . . . . ?
O007 C02L C044 C058 76.8(9) . . . . ?
O00A C02K C04G N03B -173.7(8) . . . . ?
O00A C02S C03V C03D 13.1(11) . . . . ?
O00A C02S C03V C03M -176.9(7) . . . . ?
O00A C02S C04D C03R 177.3(7) . . . . ?
O00A C02S C04D C043 -7.0(11) . . . . ?
O00D C022 C03H N011 172.7(6) . . . . ?
O00D C02M C036 C02W -8.6(11) . . . . ?
O00D C02M C036 C03F 178.1(7) . . . . ?
O00D C02M C03T C04B 10.0(12) . . . . ?
O00D C02M C03T C04U -178.3(8) . . . . ?
N8 C019 C030 C026 -2.0(10) . . . . ?
O00F C01L C02E C01S 175.1(7) . . . . ?
O00F C01L C02E C03Q 2.8(11) . . . . ?
O00F C01L C02O C01M -2.8(10) . . . . ?
O00F C01L C02O C038 -176.8(6) . . . . ?
N7 C026 C030 C019 2.1(10) . . . . ?
O00K C029 C02D N013 -176.6(6) . . . . ?
O00K C03G C04A C034 2.9(12) . . . . ?
O00K C03G C04A C03O 178.8(8) . . . . ?
N5 N00N N00Q C01H -178.5(6) . . . . ?
N5 N00N N00Q C020 0.7(7) . . . . ?
N5 C023 C02F C3 -2.1(9) . . . . ?
N5 C023 C02F C04I -178.4(7) . . . . ?
N2 N00V N011 C02X 1.3(7) . . . . ?
N2 N00V N011 C03H 177.7(5) . . . . ?
N2 C01R C02X N011 1.0(7) . . . . ?
N00N N5 C023 C020 0.4(7) . . . . ?
N00N N5 C023 C02F 177.7(6) . . . . ?
N00N N00Q C01H C02I 121.5(6) . . . . ?
N00N N00Q C020 C023 -0.5(8) . . . . ?
N1 N012 N013 C02D 173.8(6) . . . . ?
N1 N012 N013 C03K -0.4(9) . . . . ?
N1 C021 C03K N013 -1.2(9) . . . . ?
O00P C01Y C035 C033 174.3(8) . . . . ?
O00P C01Y C035 C03Q -13.2(13) . . . . ?
O00P C01Y C03A C03W -173.9(8) . . . . ?
O00P C01Y C03A C043 5.2(13) . . . . ?
O00P C0 C1B C1AA 172.4(17) . . . . ?
N00Q C01H C02I O00F -179.4(5) . . . . ?
N00Q C020 C023 N5 0.0(7) . . . . ?
N00Q C020 C023 C02F -176.2(8) . . . . ?
O00R C02Q C02Z C01U 11.2(12) . . . . ?
O00R C02Q C02Z C03P -177.3(7) . . . . ?
O00R C61A C2AA C3AA -111(3) . . . . ?
N6 N017 N03B C04G -176.0(8) . . . . ?
N6 N017 N03B C04T 2.3(10) . . . . ?
N6 C02P C031 C4 -2.5(9) . . . . ?
N6 C02P C031 C04M 179.8(7) . . . . ?
N6 C02P C04T N03B 2.4(10) . . . . ?
N00V N2 C01R C01J -177.1(5) . . . . ?
N00V N2 C01R C02X -0.2(7) . . . . ?
N00V N011 C02X C01R -1.5(8) . . . . ?
N00V N011 C03H C022 91.6(8) . . . . ?
O00W C01K C01V C01T 172.2(7) . . . . ?
O00W C01K C01V C034 -8.7(11) . . . . ?
O00W C01K C02G C02C -172.8(6) . . . . ?
O00W C01K C02G C02W 10.4(11) . . . . ?
O00W C5AA C6AA C6 47(4) . . . . ?
O00W C1E C1F C1G 74(4) . . . . ?
C00X N4 C01A N3 -1.4(8) . . . . ?
C00X N4 C01A C01A -180.0(6) . . . 2_666 ?
C00X C00U C015 N3 -3.0(10) . . . . ?
C3 C01Q C040 C03I 1.8(12) . . . . ?
C3 C02F C04I C03I 3.1(12) . . . . ?
C2 C01J C01R N2 0.3(8) . . . . ?
C2 C01J C01R C02X -175.2(8) . . . . ?
C2 C01J C03E C049 -2.1(11) . . . . ?
C2 C03S C042 C049 0.1(11) . . . . ?
N012 N1 C021 C01E -177.2(6) . . . . ?
N012 N1 C021 C03K 1.1(8) . . . . ?
N012 N013 C02D C029 118.1(8) . . . . ?
N012 N013 C03K C021 1.0(10) . . . . ?
C015 N3 C01A N4 1.8(8) . . . . ?
C015 N3 C01A C01A -179.6(6) . . . 2_666 ?
C015 C00U C00X N4 3.5(10) . . . . ?
C016 O007 C02L C044 -173.4(6) . . . . ?
C016 C01C C01M C02O 122.3(8) . . . . ?
C016 C01C C02T C02R 0.3(12) . . . . ?
C016 C01X C03D C03V -111.9(8) . . . . ?
N017 N6 C02P C031 176.4(6) . . . . ?
N017 N6 C02P C04T -1.2(9) . . . . ?
N017 N03B C04G C02K -23.1(13) . . . . ?
N017 N03B C04T C02P -3.0(11) . . . . ?
C1 C01E C01Z C02A 3.0(11) . . . . ?
C1 C01E C021 N1 0.3(9) . . . . ?
C1 C01E C021 C03K -177.1(10) . . . . ?
C1 C01I C02U C02A -0.7(11) . . . . ?
C019 N8 C01F N7 -0.3(8) . . . . ?
C019 N8 C01F C01F -178.9(6) . . . 2_776 ?
C01A N3 C015 C00U 0.4(8) . . . . ?
C01A N4 C00X C00U -1.4(9) . . . . ?
C01C C016 C01X C01P -1.9(11) . . . . ?
C01C C016 C01X C03D 170.4(7) . . . . ?
C01C C01M C02O C01L -74.2(8) . . . . ?
C01C C01M C02O C038 99.7(8) . . . . ?
C01E C1 C01I C02U 1.2(10) . . . . ?
C01E C01Z C02A C02U -2.3(12) . . . . ?
C01E C021 C03K N013 176.4(9) . . . . ?
C01F N8 C019 C030 1.1(8) . . . . ?
C01F N7 C026 C030 -1.3(9) . . . . ?
C01H N00Q C020 C023 178.6(6) . . . . ?
C01I C1 C01E C01Z -2.4(10) . . . . ?
C01I C1 C01E C021 178.0(6) . . . . ?
C01J C2 C03S C042 0.1(10) . . . . ?
C01J C01R C02X N011 176.8(8) . . . . ?
C01J C03E C049 C042 2.2(11) . . . . ?
C01K O00W C5AA C6AA -173(2) . . . . ?
C01K O00W C1E C1F 169(3) . . . . ?
C01K C01V C034 C04A -109.1(9) . . . . ?
C01K C02G C02W C036 115.8(8) . . . . ?
C01L O00F C02I C01H 178.2(6) . . . . ?
C01L C02E C03Q C035 70.1(10) . . . . ?
C01L C02O C038 C02N 2.3(11) . . . . ?
C01M C01C C02T C02R 175.6(7) . . . . ?
C01M C02O C038 C02N -171.7(7) . . . . ?
C4 C02B C039 C04Q 3.0(12) . . . . ?
C4 C031 C04M C04Q 0.0(12) . . . . ?
C01P C01X C03D C03V 60.4(9) . . . . ?
C01P C02R C02T C01C -0.4(12) . . . . ?
C01P C02R C048 C04L 55.8(10) . . . . ?
C01P C02R C048 C04P -61.5(11) . . . . ?
C01P C02R C048 C05D 174.4(8) . . . . ?
C01Q C3 C02F C023 -177.8(6) . . . . ?
C01Q C3 C02F C04I -1.3(12) . . . . ?
C01R N2 N00V N011 -0.6(7) . . . . ?
C01R C01J C03E C049 180.0(7) . . . . ?
C01S C02E C03Q C035 -101.7(10) . . . . ?
C01S C02N C038 C02O -2.1(13) . . . . ?
C01S C02N C04K C0AA -29.9(16) . . . . ?
C01S C02N C04K C7 174.7(12) . . . . ?
C01S C02N C04K C26B 98.7(15) . . . . ?
C01S C02N C04K C1J -159.0(13) . . . . ?
C01S C02N C04K C26A 60.8(13) . . . . ?
C01S C02N C04K C1K -56.2(14) . . . . ?
C01T C01V C034 C04A 69.9(10) . . . . ?
C01T C025 C02C C02G -4.7(12) . . . . ?
C01T C025 C037 C03Y -6.1(13) . . . . ?
C01T C025 C037 C04H -127.4(10) . . . . ?
C01T C025 C037 C056 113.1(9) . . . . ?
C01U C024 C03G O00K -13.6(12) . . . . ?
C01U C024 C03G C04A 161.4(9) . . . . ?
C01U C024 C03N C041 -164.4(10) . . . . ?
C01U C02Z C03P C02Y 171.5(10) . . . . ?
C01V C01K C02G C02C 7.2(11) . . . . ?
C01V C01K C02G C02W -169.5(7) . . . . ?
C01V C01T C025 C02C 4.1(12) . . . . ?
C01V C01T C025 C037 -174.0(8) . . . . ?
C01V C034 C04A C03G 75.2(10) . . . . ?
C01V C034 C04A C03O -100.4(10) . . . . ?
C01W C02Q C02Z C01U -166.9(8) . . . . ?
C01W C02Q C02Z C03P 4.6(13) . . . . ?
C01X C016 C01C C01M -174.3(7) . . . . ?
C01X C016 C01C C02T 0.9(11) . . . . ?
C01X C01P C02R C02T -0.7(12) . . . . ?
C01X C01P C02R C048 172.6(8) . . . . ?
C01X C03D C03V C02S 74.5(9) . . . . ?
C01X C03D C03V C03M -95.2(9) . . . . ?
C01Y O00P C0 C1B -70(2) . . . . ?
C01Y O00P C1L C12 74.9(18) . . . . ?
C01Y C035 C03Q C02E -107.1(10) . . . . ?
C01Y C03A C03W C03J -0.6(14) . . . . ?
C01Y C03A C043 C04D 120.8(9) . . . . ?
C01Z C01E C021 N1 -179.3(7) . . . . ?
C01Z C01E C021 C03K 3.3(15) . . . . ?
C01Z C02A C02U C01I 1.2(12) . . . . ?
C020 N00Q C01H C02I -57.5(9) . . . . ?
C020 C023 C02F C3 173.9(8) . . . . ?
C020 C023 C02F C04I -2.4(14) . . . . ?
C021 N1 N012 N013 -0.4(8) . . . . ?
C021 C01E C01Z C02A -177.4(7) . . . . ?
C022 O00D C02M C036 -96.0(8) . . . . ?
C022 O00D C02M C03T 86.0(9) . . . . ?
C023 N5 N00N N00Q -0.7(7) . . . . ?
C023 C02F C04I C03I 179.1(7) . . . . ?
C024 C01U C02Z C02Q 125.1(9) . . . . ?
C024 C01U C02Z C03P -46.4(11) . . . . ?
C024 C03G C04A C034 -172.0(8) . . . . ?
C024 C03G C04A C03O 3.9(13) . . . . ?
C024 C03N C041 C03O 1.2(17) . . . . ?
C024 C03N C041 C05W 177.8(11) . . . . ?
C025 C01T C01V C01K 2.0(12) . . . . ?
C025 C01T C01V C034 -177.1(8) . . . . ?
C025 C02C C02G C01K -0.8(11) . . . . ?
C025 C02C C02G C02W 176.1(7) . . . . ?
C026 N7 C01F N8 0.4(9) . . . . ?
C026 N7 C01F C01F 179.0(6) . . . 2_776 ?
C029 O00K C03G C024 -73.6(10) . . . . ?
C029 O00K C03G C04A 111.2(8) . . . . ?
C02B C4 C031 C02P -178.9(6) . . . . ?
C02B C4 C031 C04M -1.1(10) . . . . ?
C02B C039 C04Q C04M -4.0(13) . . . . ?
C02C C025 C037 C03Y 175.8(8) . . . . ?
C02C C025 C037 C04H 54.5(12) . . . . ?
C02C C025 C037 C056 -65.0(10) . . . . ?
C02C C02G C02W C036 -60.9(8) . . . . ?
C02D N013 C03K C021 -172.3(8) . . . . ?
C02E C01L C02O C01M 173.2(7) . . . . ?
C02E C01L C02O C038 -0.8(11) . . . . ?
C02E C01S C02N C038 0.4(14) . . . . ?
C02E C01S C02N C04K -176.0(8) . . . . ?
C02F C3 C01Q C040 -1.2(11) . . . . ?
C02G C01K C01V C01T -7.8(11) . . . . ?
C02G C01K C01V C034 171.3(7) . . . . ?
C02G C02W C036 C02M -79.6(8) . . . . ?
C02G C02W C036 C03F 93.5(9) . . . . ?
C02I O00F C01L C02E 88.3(8) . . . . ?
C02I O00F C01L C02O -95.5(8) . . . . ?
C02K O00A C02S C03V 70.9(8) . . . . ?
C02K O00A C02S C04D -112.6(8) . . . . ?
C02L O007 C016 C01C 96.0(8) . . . . ?
C02L O007 C016 C01X -86.9(8) . . . . ?
C02M O00D C022 C03H -161.0(6) . . . . ?
C02M C036 C03F C03U -0.4(13) . . . . ?
C02M C03T C04B C01W 73.0(10) . . . . ?
C02M C03T C04U C03U 1.0(15) . . . . ?
C02N C01S C02E C01L 1.1(13) . . . . ?
C02N C01S C02E C03Q 173.3(9) . . . . ?
C02O C01L C02E C01S -0.8(12) . . . . ?
C02O C01L C02E C03Q -173.2(8) . . . . ?
C02P N6 N017 N03B -0.6(8) . . . . ?
C02P C031 C04M C04Q 177.6(8) . . . . ?
C02Q O00R C61A C2AA 64(3) . . . . ?
C02Q O00R C15 C14 91.8(14) . . . . ?
C02Q C01W C03L C02Y -2.1(14) . . . . ?
C02Q C01W C04B C03T -121.8(9) . . . . ?
C02Q C02Z C03P C02Y -0.6(14) . . . . ?
C02R C01P C01X C016 1.8(12) . . . . ?
C02R C01P C01X C03D -170.8(7) . . . . ?
C02S O00A C02K C04G 79.1(9) . . . . ?
C02T C01C C01M C02O -52.9(9) . . . . ?
C02T C02R C048 C04L -131.4(9) . . . . ?
C02T C02R C048 C04P 111.3(9) . . . . ?
C02T C02R C048 C05D -12.8(12) . . . . ?
C02W C036 C03F C03U -173.8(9) . . . . ?
C02X N011 C03H C022 -92.9(9) . . . . ?
C02Z C01U C024 C03G -71.0(11) . . . . ?
C02Z C01U C024 C03N 96.1(11) . . . . ?
C031 C4 C02B C039 -0.4(10) . . . . ?
C031 C02P C04T N03B -174.4(8) . . . . ?
C031 C04M C04Q C039 2.5(13) . . . . ?
C033 C035 C03Q C02E 65.4(11) . . . . ?
C033 C03J C03W C03A -5.6(15) . . . . ?
C033 C03J C04Y C055 -171.2(10) . . . . ?
C033 C03J C04Y C05G -50.4(14) . . . . ?
C033 C03J C04Y C05H 69.0(12) . . . . ?
C035 C01Y C03A C03W 6.6(13) . . . . ?
C035 C01Y C03A C043 -174.3(8) . . . . ?
C035 C033 C03J C03W 5.9(15) . . . . ?
C035 C033 C03J C04Y -171.6(9) . . . . ?
C036 C02M C03T C04B -168.0(8) . . . . ?
C036 C02M C03T C04U 3.7(13) . . . . ?
C036 C03F C03U C04U 4.9(15) . . . . ?
C036 C03F C03U C04V -179.0(9) . . . . ?
C037 C025 C02C C02G 173.4(7) . . . . ?
C038 C02N C04K C0AA 153.7(13) . . . . ?
C038 C02N C04K C7 -1.7(14) . . . . ?
C038 C02N C04K C26B -77.7(15) . . . . ?
C038 C02N C04K C1J 24.6(15) . . . . ?
C038 C02N C04K C26A -115.6(12) . . . . ?
C038 C02N C04K C1K 127.4(12) . . . . ?
C03A C01Y C035 C033 -6.3(13) . . . . ?
C03A C01Y C035 C03Q 166.3(8) . . . . ?
C03A C043 C04D C02S -84.9(9) . . . . ?
C03A C043 C04D C03R 90.4(10) . . . . ?
C03E C01J C01R N2 178.4(6) . . . . ?
C03E C01J C01R C02X 3.0(14) . . . . ?
C03F C03U C04U C03T -5.1(15) . . . . ?
C03F C03U C04V C05I -57.0(15) . . . . ?
C03F C03U C04V C05L 173.8(10) . . . . ?
C03F C03U C04V C05R 54.8(12) . . . . ?
C03G O00K C029 C02D -97.3(8) . . . . ?
C03G C024 C03N C041 3.0(15) . . . . ?
C03H N011 C02X C01R -177.3(6) . . . . ?
C03J C033 C035 C01Y -0.1(14) . . . . ?
C03J C033 C035 C03Q -173.0(9) . . . . ?
C03K N013 C02D C029 -68.8(11) . . . . ?
C03L C01W C02Q O00R 178.6(7) . . . . ?
C03L C01W C02Q C02Z -3.3(12) . . . . ?
C03L C01W C04B C03T 50.0(11) . . . . ?
C03L C02Y C03P C02Z -4.5(17) . . . . ?
C03L C02Y C04N C04F 121.1(12) . . . . ?
C03L C02Y C04N C04O 0.7(16) . . . . ?
C03L C02Y C04N C05Y -120.8(12) . . . . ?
C03M C046 C4AA C5 104(2) . . . . ?
C03M C046 C4AA C24B -133.3(16) . . . . ?
C03M C046 C4AA C25B -15(2) . . . . ?
C03M C046 C1H C25A -3.8(15) . . . . ?
C03M C046 C1H C1I 115.8(13) . . . . ?
C03M C046 C1H C24A -122.9(13) . . . . ?
C03N C024 C03G O00K 179.3(8) . . . . ?
C03N C024 C03G C04A -5.7(14) . . . . ?
C03N C041 C05W C31B 13.7(17) . . . . ?
C03N C041 C05W C47B 163.3(16) . . . . ?
C03N C041 C05W C9 -122.1(11) . . . . ?
C03N C041 C05W C1D -62.5(18) . . . . ?
C03N C041 C05W C47A 127.2(16) . . . . ?
C03N C041 C05W C31A 48.6(17) . . . . ?
C03O C041 C05W C31B -169.7(10) . . . . ?
C03O C041 C05W C47B -20(2) . . . . ?
C03O C041 C05W C9 54.5(15) . . . . ?
C03O C041 C05W C1D 114.2(17) . . . . ?
C03O C041 C05W C47A -56.2(18) . . . . ?
C03O C041 C05W C31A -134.8(15) . . . . ?
C03P C02Y C03L C01W 5.9(18) . . . . ?
C03P C02Y C04N C04F -69.2(13) . . . . ?
C03P C02Y C04N C04O 170.4(11) . . . . ?
C03P C02Y C04N C05Y 48.9(15) . . . . ?
C03R C046 C4AA C5 -56(2) . . . . ?
C03R C046 C4AA C24B 66.6(16) . . . . ?
C03R C046 C4AA C25B -175.1(14) . . . . ?
C03R C046 C1H C25A 177.0(11) . . . . ?
C03R C046 C1H C1I -63.4(15) . . . . ?
C03R C046 C1H C24A 57.9(17) . . . . ?
C03S C2 C01J C01R 179.1(6) . . . . ?
C03S C2 C01J C03E 0.9(10) . . . . ?
C03S C042 C049 C03E -1.3(11) . . . . ?
C03T C02M C036 C02W 169.3(8) . . . . ?
C03T C02M C036 C03F -4.0(12) . . . . ?
C03V C02S C04D C03R -6.3(12) . . . . ?
C03V C02S C04D C043 169.4(8) . . . . ?
C03V C03M C046 C03R -0.8(13) . . . . ?
C03V C03M C046 C4AA -159.3(13) . . . . ?
C03V C03M C046 C1H -180.0(9) . . . . ?
C03W C03A C043 C04D -60.1(10) . . . . ?
C03W C03J C04Y C055 11.3(15) . . . . ?
C03W C03J C04Y C05G 132.1(11) . . . . ?
C03W C03J C04Y C05H -108.5(12) . . . . ?
C0 O00P C01Y C035 -85.6(16) . . . . ?
C0 O00P C01Y C03A 95.0(16) . . . . ?
C040 C03I C04I C02F -2.4(11) . . . . ?
C041 C03O C04A C034 176.4(10) . . . . ?
C041 C03O C04A C03G 0.5(15) . . . . ?
C043 C03A C03W C03J -179.7(9) . . . . ?
C046 C03M C03V C02S -3.1(12) . . . . ?
C046 C03M C03V C03D 167.2(8) . . . . ?
C046 C03R C04D C02S 2.1(14) . . . . ?
C046 C03R C04D C043 -173.5(9) . . . . ?
C048 C02R C02T C01C -173.4(8) . . . . ?
C04A C03O C041 C03N -3.1(17) . . . . ?
C04A C03O C041 C05W -179.8(10) . . . . ?
C04B C01W C02Q O00R -9.2(12) . . . . ?
C04B C01W C02Q C02Z 168.9(8) . . . . ?
C04B C01W C03L C02Y -174.5(10) . . . . ?
C04B C03T C04U C03U 172.4(9) . . . . ?
C04D C02S C03V C03D -163.2(7) . . . . ?
C04D C02S C03V C03M 6.8(12) . . . . ?
C04D C03R C046 C03M 1.2(15) . . . . ?
C04D C03R C046 C4AA 164.6(12) . . . . ?
C04D C03R C046 C1H -179.6(10) . . . . ?
C04G N03B C04T C02P 175.1(9) . . . . ?
C04I C03I C040 C01Q 0.0(11) . . . . ?
C04K C02N C038 C02O 174.4(8) . . . . ?
C04N C02Y C03L C01W 175.5(9) . . . . ?
C04N C02Y C03P C02Z -174.3(9) . . . . ?
C04T C02P C031 C4 174.1(9) . . . . ?
C04T C02P C031 C04M -3.6(14) . . . . ?
C04T N03B C04G C02K 158.9(9) . . . . ?
C04U C03T C04B C01W -98.3(11) . . . . ?
C04U C03U C04V C05I 119.0(12) . . . . ?
C04U C03U C04V C05L -10.2(15) . . . . ?
C04U C03U C04V C05R -129.2(11) . . . . ?
C04V C03U C04U C03T 178.7(10) . . . . ?
C04Y C03J C03W C03A 171.9(9) . . . . ?
C5AA O00W C01K C01V -96(2) . . . . ?
C5AA O00W C01K C02G 84(2) . . . . ?
C05Q C12 C1L O00P 176.8(13) . . . . ?
C1E O00W C01K C01V -101(2) . . . . ?
C1E O00W C01K C02G 79(2) . . . . ?
C1L O00P C01Y C035 -98.4(12) . . . . ?
C1L O00P C01Y C03A 82.2(13) . . . . ?
C61A O00R C02Q C01W -91.8(14) . . . . ?
C61A O00R C02Q C02Z 90.0(15) . . . . ?
C16 C14 C15 O00R -134(2) . . . . ?
C15 O00R C02Q C01W -116.2(8) . . . . ?
C15 O00R C02Q C02Z 65.6(10) . . . . ?
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 -0.701 -0.330 -0.293 3844.2 1043.6 ?
2 0.103 0.452 0.833 22.0 0.0 ?
3 -0.103 0.548 0.167 22.0 0.0 ?
4 0.111 0.616 0.931 9.2 0.0 ?
5 0.500 0.500 0.000 162.8 60.1 ?
6 0.889 0.384 0.069 9.2 0.0 ?
