# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_v873d_1
_database_code_depnum_ccdc_archive 'CCDC 2045267'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.3154(12)
_cell_length_b                   22.6544(13)
_cell_length_c                   26.8007(15)
_cell_angle_alpha                105.9690(10)
_cell_angle_beta                 90.215(2)
_cell_angle_gamma                114.547(2)
_cell_volume                     10162.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.644
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26918
_reflns_number_total             35698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_v864_full
_database_code_depnum_ccdc_archive 'CCDC 2045270'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C164 H184 Ir2 N16 O8, 2(Cl), 2(C H2 Cl2)'
_chemical_formula_sum            'C166 H188 Cl6 Ir2 N16 O8'
_chemical_formula_weight         3132.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.9988(10)
_cell_length_b                   16.5267(8)
_cell_length_c                   29.1477(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.424(2)
_cell_angle_gamma                90
_cell_volume                     9553.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    148.0
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0888 before and 0.0429 after correction. The Ratio of minimum to maximum transmission is 0.6649. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44998
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      150
_diffrn_detector                 'PHOTON III area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            mixed-mode
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11655
_reflns_number_total             16802
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.116
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         16802
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+55.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C0 = C1AA-C0AA
 1.54 with sigma of 0.01
 C1AA-C022 \\sim C022-C0
 with sigma of 0.02
 C6-C02E \\sim C9-C02E \\sim C7-C02E \\sim C4-C02E \\sim C5-C02E \\sim C8-C02E
 with sigma of 0.02
 C21-C10B \\sim C22-C10B
 with sigma of 0.02
 C21-C10B \\sim C22-C10B \\sim C10-C10B
 with sigma of 0.02
 C13-C02C \\sim C16-C02C \\sim C14-C02C \\sim C11-C02C \\sim C12-C02C \\sim
C15-C02C
 with sigma of 0.02
 C1D-C1B \\sim C20-C18 \\sim C20-C17 \\sim C1D-C1A \\sim C1D-C1C \\sim C20-C19
 with sigma of 0.02
 C20-C021 \\sim C1D-C021
 with sigma of 0.02
 C1E-C10A \\sim C21-C10B \\sim C10B-C10 \\sim C10A-C1F \\sim C1G-C10A \\sim
C22-C10B
 with sigma of 0.02
 C10A-C017 \\sim C10B-C017
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C0) = Uanis(C1AA) = Uanis(C0AA) = Uanis(C3)
Uanis(C1AA) = Uanis(C0) = Uanis(C0AA) = Uanis(C3) = Uanis(C022)
Uanis(C8) = Uanis(C5) = Uanis(C4) = Uanis(C7) = Uanis(C9) = Uanis(C6)
Uanis(C15) = Uanis(C12) = Uanis(C11) = Uanis(C14) = Uanis(C16) = Uanis(C13)
Uanis(C1A) = Uanis(C17) = Uanis(C1B) = Uanis(C18) = Uanis(C1C) = Uanis(C19) =
Uanis(C1D) = Uanis(C20)
Uanis(C10B) = Uanis(C21) = Uanis(C22) = Uanis(C10) = Uanis(C1E) = Uanis(C10A) =
Uanis(C1F) = Uanis(C1G)
Uanis(Cl03) = Uanis(Cl00)
4. Others
 Fixed Sof: H02C(0.4) H02D(0.4) H02A(0.6) H02B(0.6) C20(0.63) C13(0.6)
 H13A(0.6) H13B(0.6) H13C(0.6) C10B(0.63) C0(0.4) H0A(0.4) H0B(0.4) C4(0.5)
 H4A(0.5) H4B(0.5) H4C(0.5) C0AA(0.6) H0AA(0.6) H0AB(0.6) H0AC(0.6) C12(0.6)
 H12A(0.6) H12B(0.6) H12C(0.6) C18(0.63) H18A(0.63) H18B(0.63) H18C(0.63)
 C17(0.63) H17A(0.63) H17B(0.63) H17C(0.63) C21(0.63) H21A(0.63) H21B(0.63)
 H21C(0.63) C11(0.4) H11A(0.4) H11B(0.4) H11C(0.4) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5) C22(0.63) H22A(0.63) H22B(0.63) H22C(0.63) C19(0.63) H19A(0.63)
 H19B(0.63) H19C(0.63) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C1AA(0.6) H1AA(0.6)
 H1AB(0.6) C3(0.4) H3A(0.4) H3B(0.4) H3C(0.4) C7(0.5) H7A(0.5) H7B(0.5)
 H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
 C10(0.63) H10A(0.63) H10B(0.63) H10C(0.63) C14(0.6) H14A(0.6) H14B(0.6)
 H14C(0.6) C15(0.4) H15A(0.4) H15B(0.4) H15C(0.4) C16(0.4) H16A(0.4) H16B(0.4)
 H16C(0.4) C1A(0.37) H1AC(0.37) H1AD(0.37) H1AE(0.37) C1B(0.37) H1BA(0.37)
 H1BB(0.37) H1BC(0.37) C1C(0.37) H1CA(0.37) H1CB(0.37) H1CC(0.37) C1D(0.37)
 C1E(0.37) H1EA(0.37) H1EB(0.37) H1EC(0.37) C10A(0.37) C1F(0.37) H1FA(0.37)
 H1FB(0.37) H1FC(0.37) C1G(0.37) H1GA(0.37) H1GB(0.37) H1GC(0.37)
5.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00R(H00C,H00D), C00Y(H00E,H00F), C018(H01A,H01B), C01C(H01E,
 H01F), C01F(H01H,H01I), C01H(H01K,H01L), C01K(H01Q,H01R), C01S(H01T,H01U),
 C01U(H01W,H01X), C022(H02C,H02D), C022(H02A,H02B), C0(H0A,H0B), C02L(H02G,
 H02H), C1AA(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C01A(H01C), C01B(H01D),
 C01E(H01G), C01G(H01J), C01I(H01M), C01L(H01S), C01T(H01V), C01V(H01Y),
 C01W(H01Z), C01Z(H01), C020(H020), C023(H023), C025(H025), C026(H026),
 C02A(H02E), C02D(H02F)
5.c Idealised Me refined as rotating group:
 C01J(H01N,H01O,H01P), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C0AA(H0AA,H0AB,
 H0AC), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C21(H21A,
 H21B,H21C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C),
 C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C1A(H1AC,H1AD,H1AE), C1B(H1BA,H1BB,H1BC),
 C1C(H1CA,H1CB,H1CC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,
 H1GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.58539(2) 0.27851(2) 0.43757(2) 0.04384(12) Uani 1 1 d . . . . .
Cl02 Cl 0.4010(2) 0.90012(17) 0.32377(9) 0.0960(10) Uani 1 1 d . . . . .
Cl03 Cl 0.1351(2) 0.8083(3) 0.4561(2) 0.1514(12) Uani 1 1 d . . . . .
O004 O 0.6446(3) 0.7958(3) 0.32426(16) 0.0391(12) Uani 1 1 d . . . . .
Cl00 Cl 0.1113(2) 0.6700(3) 0.51264(19) 0.1514(12) Uani 1 1 d . . . . .
O006 O 0.6128(3) 0.8607(3) 0.43464(16) 0.0385(12) Uani 1 1 d . . . . .
O007 O 0.6922(3) 0.5939(3) 0.32693(16) 0.0445(13) Uani 1 1 d . . . . .
O008 O 0.6863(3) 0.6605(3) 0.42398(17) 0.0519(15) Uani 1 1 d . . . . .
N2 N 0.4371(3) 0.7856(3) 0.5072(2) 0.0428(15) Uani 1 1 d . . . . .
N3 N 0.4906(3) 0.3399(4) 0.4338(2) 0.0432(16) Uani 1 1 d . . . . .
N1 N 0.6173(3) 0.3444(4) 0.38602(19) 0.0419(16) Uani 1 1 d . . . . .
N4 N 0.5216(4) 0.2030(3) 0.3915(2) 0.0427(16) Uani 1 1 d . . . . .
N00D N 0.4726(3) 0.8628(4) 0.4584(2) 0.0412(15) Uani 1 1 d . . . . .
N00E N 0.5919(3) 0.4087(4) 0.3638(2) 0.0426(16) Uani 1 1 d . . . . .
N00F N 0.6350(4) 0.4232(4) 0.3327(2) 0.0453(17) Uani 1 1 d . . . . .
N00G N 0.4762(4) 0.8500(4) 0.5043(2) 0.0491(17) Uani 1 1 d . . . . .
C2 C 0.3601(4) 0.6580(4) 0.5105(2) 0.0384(18) Uani 1 1 d . . . . .
C00I C 0.7125(4) 0.9149(4) 0.4071(2) 0.0398(18) Uani 1 1 d . . . . .
C00J C 0.4395(4) 0.3005(4) 0.4083(2) 0.0431(19) Uani 1 1 d . . . . .
C00K C 0.6702(4) 0.9509(4) 0.3644(3) 0.0450(19) Uani 1 1 d . . . . .
H00A H 0.6230 0.9319 0.3626 0.054 Uiso 1 1 calc R . . . .
H00B H 0.6704 1.0107 0.3663 0.054 Uiso 1 1 calc R . . . .
C1 C 0.6714(5) 0.2178(4) 0.4301(3) 0.050(2) Uani 1 1 d . . . . .
C00M C 0.6834(4) 0.8670(4) 0.4383(3) 0.0413(19) Uani 1 1 d . . . . .
C00N C 0.4330(4) 0.8092(4) 0.4332(3) 0.0427(19) Uani 1 1 d . . . . .
H00N H 0.4230 0.8067 0.4005 0.051 Uiso 1 1 calc R . . . .
C00O C 0.4767(4) 0.4099(4) 0.4527(3) 0.045(2) Uani 1 1 d . . . . .
H00O H 0.5123 0.4386 0.4704 0.054 Uiso 1 1 calc R . . . .
C00P C 0.4101(4) 0.7587(4) 0.4652(2) 0.0417(19) Uani 1 1 d . . . . .
C00Q C 0.3648(4) 0.6893(4) 0.4656(2) 0.0363(17) Uani 1 1 d . . . . .
C00R C 0.5116(4) 0.9311(4) 0.4422(3) 0.049(2) Uani 1 1 d . . . . .
H00C H 0.5039 0.9327 0.4080 0.059 Uiso 1 1 calc R . . . .
H00D H 0.4942 0.9823 0.4537 0.059 Uiso 1 1 calc R . . . .
C00S C 0.6982(5) 0.1493(4) 0.4544(3) 0.056(2) Uani 1 1 d . . . . .
H00S H 0.6759 0.1269 0.4783 0.068 Uiso 1 1 calc R . . . .
C00T C 0.7815(4) 0.9252(4) 0.4133(3) 0.047(2) Uani 1 1 d . . . . .
H00T H 0.8008 0.9583 0.3919 0.056 Uiso 1 1 calc R . . . .
C00U C 0.7764(4) 0.8637(5) 0.2569(3) 0.048(2) Uani 1 1 d . . . . .
H00U H 0.8032 0.8426 0.2350 0.058 Uiso 1 1 calc R . . . .
C00V C 0.4132(5) 0.4425(5) 0.4478(3) 0.050(2) Uani 1 1 d . . . . .
H00V H 0.4060 0.4932 0.4616 0.059 Uiso 1 1 calc R . . . .
C00W C 0.3289(4) 0.6578(5) 0.4261(3) 0.046(2) Uani 1 1 d . . . . .
H00W H 0.3340 0.6802 0.3967 0.055 Uiso 1 1 calc R . . . .
C00X C 0.7002(4) 0.9239(4) 0.3224(2) 0.0396(18) Uani 1 1 d . . . . .
C00Y C 0.5840(5) 0.9267(4) 0.4571(3) 0.052(2) Uani 1 1 d . . . . .
H00E H 0.6056 0.9780 0.4494 0.062 Uiso 1 1 calc R . . . .
H00F H 0.5923 0.9192 0.4911 0.062 Uiso 1 1 calc R . . . .
C00Z C 0.3595(5) 0.4026(5) 0.4229(2) 0.051(2) Uani 1 1 d . . . . .
H00Z H 0.3151 0.4242 0.4202 0.061 Uiso 1 1 calc R . . . .
C010 C 0.3177(4) 0.5935(4) 0.5124(3) 0.0412(18) Uani 1 1 d . . . . .
H010 H 0.3134 0.5704 0.5418 0.049 Uiso 1 1 calc R . . . .
C011 C 0.2805(4) 0.5605(4) 0.4733(3) 0.047(2) Uani 1 1 d . . . . .
H011 H 0.2517 0.5156 0.4764 0.057 Uiso 1 1 calc R . . . .
C012 C 0.6754(5) 0.3184(5) 0.3704(3) 0.050(2) Uani 1 1 d . . . . .
C013 C 0.7302(4) 0.8119(5) 0.2750(2) 0.0393(18) Uani 1 1 d . . . . .
C014 C 0.7419(5) 0.6870(5) 0.5004(3) 0.052(2) Uani 1 1 d . . . . .
C015 C 0.3728(5) 0.3291(5) 0.4018(2) 0.051(2) Uani 1 1 d . . . . .
C016 C 0.7594(4) 0.6214(4) 0.3319(2) 0.0429(19) Uani 1 1 d . . . . .
C017 C 0.8243(4) 0.8902(4) 0.4489(3) 0.050(2) Uani 1 1 d D . . . .
C018 C 0.5695(5) 0.6575(5) 0.3941(3) 0.054(2) Uani 1 1 d . . . . .
H01A H 0.5821 0.6555 0.3624 0.065 Uiso 1 1 calc R . . . .
H01B H 0.5650 0.7151 0.4026 0.065 Uiso 1 1 calc R . . . .
C019 C 0.6909(4) 0.8439(5) 0.3055(2) 0.0385(18) Uani 1 1 d . . . . .
C01A C 0.2849(5) 0.5929(5) 0.4292(3) 0.051(2) Uani 1 1 d . . . . .
H01C H 0.2589 0.5713 0.4024 0.062 Uiso 1 1 calc R . . . .
C01B C 0.4904(7) 0.0867(5) 0.3457(3) 0.067(3) Uani 1 1 d . . . . .
H01D H 0.5038 0.0378 0.3324 0.081 Uiso 1 1 calc R . . . .
C01C C 0.7308(4) 0.7212(5) 0.2648(3) 0.0468(19) Uani 1 1 d . . . . .
H01E H 0.6849 0.6988 0.2649 0.056 Uiso 1 1 calc R . . . .
H01F H 0.7444 0.7122 0.2337 0.056 Uiso 1 1 calc R . . . .
C01D C 0.4560(5) 0.2264(4) 0.3858(2) 0.049(2) Uani 1 1 d . . . . .
C01E C 0.7948(5) 0.6705(5) 0.5340(3) 0.054(2) Uani 1 1 d . . . . .
H01G H 0.7976 0.6985 0.5627 0.065 Uiso 1 1 calc R . . . .
C01F C 0.6771(5) 0.5389(5) 0.2898(2) 0.051(2) Uani 1 1 d . . . . .
H01H H 0.7167 0.5041 0.2873 0.061 Uiso 1 1 calc R . . . .
H01I H 0.6666 0.5692 0.2605 0.061 Uiso 1 1 calc R . . . .
C01G C 0.5379(5) 0.1350(4) 0.3705(3) 0.052(2) Uani 1 1 d . . . . .
H01J H 0.5840 0.1197 0.3728 0.062 Uiso 1 1 calc R . . . .
C01H C 0.6970(5) 0.7595(5) 0.5029(3) 0.054(2) Uani 1 1 d . . . . .
H01K H 0.6983 0.7781 0.5353 0.065 Uiso 1 1 calc R . . . .
H01L H 0.6498 0.7459 0.4907 0.065 Uiso 1 1 calc R . . . .
C01I C 0.8714(5) 0.6146(5) 0.3712(3) 0.062(3) Uani 1 1 d . . . . .
H01M H 0.9019 0.5952 0.3965 0.075 Uiso 1 1 calc R . . . .
C01J C 0.5019(5) 0.6151(6) 0.3948(4) 0.068(3) Uani 1 1 d . . . . .
H01N H 0.4674 0.6421 0.3732 0.103 Uiso 1 1 calc GR . . . .
H01O H 0.4891 0.6173 0.4261 0.103 Uiso 1 1 calc GR . . . .
H01P H 0.5058 0.5584 0.3856 0.103 Uiso 1 1 calc GR . . . .
C01K C 0.6245(5) 0.6188(5) 0.4272(3) 0.058(2) Uani 1 1 d . . . . .
H01Q H 0.6132 0.6221 0.4592 0.069 Uiso 1 1 calc R . . . .
H01R H 0.6292 0.5611 0.4192 0.069 Uiso 1 1 calc R . . . .
C01L C 0.7571(5) 0.1146(5) 0.4436(3) 0.064(3) Uani 1 1 d . . . . .
H01S H 0.7747 0.0688 0.4607 0.077 Uiso 1 1 calc R . . . .
C01M C 0.4047(5) 0.1813(5) 0.3610(3) 0.055(2) Uani 1 1 d . . . . .
C01N C 0.7059(5) 0.2476(5) 0.3949(3) 0.056(2) Uani 1 1 d . . . . .
C01O C 0.7851(5) 0.5839(5) 0.4519(3) 0.057(3) Uani 1 1 d . . . . .
C01P C 0.7242(4) 0.8259(5) 0.4732(2) 0.046(2) Uani 1 1 d . . . . .
C01Q C 0.8052(5) 0.5924(4) 0.3682(3) 0.052(2) Uani 1 1 d . . . . .
C01R C 0.7841(4) 0.9438(5) 0.2698(3) 0.050(2) Uani 1 1 d . . . . .
C01S C 0.6181(5) 0.4877(5) 0.2977(2) 0.051(2) Uani 1 1 d . . . . .
H01T H 0.5827 0.5228 0.3079 0.061 Uiso 1 1 calc R . . . .
H01U H 0.5994 0.4624 0.2680 0.061 Uiso 1 1 calc R . . . .
C01T C 0.8474(5) 0.6965(5) 0.3054(3) 0.056(2) Uani 1 1 d . . . . .
H01V H 0.8616 0.7338 0.2838 0.068 Uiso 1 1 calc R . . . .
C01U C 0.7803(6) 0.5401(5) 0.4054(3) 0.064(3) Uani 1 1 d . . . . .
H01W H 0.8075 0.4899 0.4091 0.077 Uiso 1 1 calc R . . . .
H01X H 0.7328 0.5246 0.3955 0.077 Uiso 1 1 calc R . . . .
C01V C 0.6870(5) 0.3688(5) 0.3357(3) 0.057(2) Uani 1 1 d . . . . .
H01Y H 0.7232 0.3668 0.3175 0.069 Uiso 1 1 calc R . . . .
C01W C 0.4247(6) 0.1085(5) 0.3403(3) 0.063(3) Uani 1 1 d . . . . .
H01Z H 0.3920 0.0754 0.3227 0.075 Uiso 1 1 calc R . . . .
C01Y C 0.8966(5) 0.6654(5) 0.3383(3) 0.058(2) Uani 1 1 d . . . . .
C01Z C 0.8381(5) 0.5719(5) 0.4861(3) 0.058(2) Uani 1 1 d . . . . .
H01 H 0.8715 0.5331 0.4811 0.070 Uiso 1 1 calc R . . . .
C020 C 0.7938(5) 0.8402(5) 0.4782(3) 0.056(2) Uani 1 1 d . . . . .
H020 H 0.8214 0.8144 0.5029 0.067 Uiso 1 1 calc R . . . .
C021 C 0.8451(5) 0.6138(5) 0.5275(3) 0.063(3) Uani 1 1 d D . . . .
C022 C 0.5755(4) 0.8117(6) 0.3045(3) 0.0570(18) Uani 1 1 d D . . . .
H02C H 0.5671 0.8707 0.3040 0.068 Uiso 0.4 1 calc R . P A 2
H02D H 0.5443 0.7861 0.3239 0.068 Uiso 0.4 1 calc R . P A 2
H02A H 0.5708 0.8695 0.2957 0.068 Uiso 0.6 1 calc R . P B 1
H02B H 0.5451 0.8008 0.3280 0.068 Uiso 0.6 1 calc R . P B 1
C023 C 0.7458(4) 0.9721(5) 0.3038(3) 0.049(2) Uani 1 1 d . . . . .
H023 H 0.7517 1.0264 0.3142 0.059 Uiso 1 1 calc R . . . .
C024 C 0.7797(4) 0.6782(4) 0.3011(2) 0.0396(18) Uani 1 1 d . . . . .
C025 C 0.7912(6) 0.1435(5) 0.4090(4) 0.071(3) Uani 1 1 d . . . . .
H025 H 0.8318 0.1186 0.4026 0.085 Uiso 1 1 calc R . . . .
C026 C 0.3220(5) 0.2817(6) 0.3749(3) 0.059(2) Uani 1 1 d . . . . .
H026 H 0.2766 0.3000 0.3701 0.071 Uiso 1 1 calc R . . . .
C027 C 0.7366(5) 0.6413(5) 0.4587(3) 0.057(3) Uani 1 1 d . . . . .
C20 C 0.9111(6) 0.6033(8) 0.5633(4) 0.0636(18) Uani 0.63 1 d D . P C 2
C13 C 0.8377(15) 1.0825(10) 0.2687(9) 0.084(3) Uani 0.6 1 d D . P D 1
H13A H 0.8755 1.1120 0.2583 0.126 Uiso 0.6 1 calc GR . P D 1
H13B H 0.8440 1.0793 0.3025 0.126 Uiso 0.6 1 calc GR . P D 1
H13C H 0.7955 1.1109 0.2582 0.126 Uiso 0.6 1 calc GR . P D 1
C02A C 0.7649(5) 0.2100(5) 0.3836(3) 0.065(3) Uani 1 1 d . . . . .
H02E H 0.7866 0.2301 0.3588 0.078 Uiso 1 1 calc R . . . .
C10B C 0.9009(6) 0.8937(10) 0.4547(6) 0.074(2) Uani 0.63 1 d D . P E 2
C02C C 0.8347(5) 0.9975(5) 0.2485(3) 0.069(3) Uani 1 1 d D . . . .
C02D C 0.3391(6) 0.2101(6) 0.3560(3) 0.070(3) Uani 1 1 d . . . . .
H02F H 0.3047 0.1789 0.3389 0.084 Uiso 1 1 calc R . . . .
C02E C 0.9711(5) 0.6824(5) 0.3376(4) 0.078(3) Uani 1 1 d D . . . .
C0 C 0.5619(13) 0.7777(14) 0.2547(6) 0.0570(18) Uani 0.4 1 d D . P F 2
H0A H 0.5985 0.7945 0.2369 0.068 Uiso 0.4 1 calc R . P F 2
H0B H 0.5610 0.7179 0.2557 0.068 Uiso 0.4 1 calc R . P F 2
C4 C 0.9933(12) 0.7692(10) 0.3288(17) 0.092(4) Uani 0.5 1 d D . P G 1
H4A H 0.9663 0.7905 0.3009 0.138 Uiso 0.5 1 calc GR . P G 1
H4B H 1.0411 0.7694 0.3244 0.138 Uiso 0.5 1 calc GR . P G 1
H4C H 0.9868 0.8033 0.3554 0.138 Uiso 0.5 1 calc GR . P G 1
C0AA C 0.4817(7) 0.7769(10) 0.2402(6) 0.0570(18) Uani 0.6 1 d D . P F 1
H0AA H 0.4715 0.7472 0.2111 0.085 Uiso 0.6 1 calc GR . P F 1
H0AB H 0.4767 0.8351 0.2344 0.085 Uiso 0.6 1 calc GR . P F 1
H0AC H 0.4505 0.7599 0.2617 0.085 Uiso 0.6 1 calc GR . P F 1
C02L C 0.1696(6) 0.7240(6) 0.4873(5) 0.101(4) Uani 1 1 d . . . . .
H02G H 0.1907 0.6880 0.4661 0.122 Uiso 1 1 calc R . . . .
H02H H 0.2055 0.7425 0.5116 0.122 Uiso 1 1 calc R . . . .
C12 C 0.8021(12) 1.0126(19) 0.1984(6) 0.084(3) Uani 0.6 1 d D . P D 1
H12A H 0.7577 1.0376 0.1987 0.126 Uiso 0.6 1 calc GR . P D 1
H12B H 0.7969 0.9611 0.1817 0.126 Uiso 0.6 1 calc GR . P D 1
H12C H 0.8309 1.0488 0.1829 0.126 Uiso 0.6 1 calc GR . P D 1
C18 C 0.8878(8) 0.5700(10) 0.6080(4) 0.0636(18) Uani 0.63 1 d D . P C 2
H18A H 0.8629 0.6121 0.6224 0.095 Uiso 0.63 1 calc GR . P C 2
H18B H 0.9273 0.5538 0.6295 0.095 Uiso 0.63 1 calc GR . P C 2
H18C H 0.8585 0.5230 0.6006 0.095 Uiso 0.63 1 calc GR . P C 2
C17 C 0.9475(8) 0.6848(8) 0.5749(5) 0.0636(18) Uani 0.63 1 d D . P C 2
H17A H 0.9681 0.7034 0.5481 0.095 Uiso 0.63 1 calc GR . P C 2
H17B H 0.9826 0.6775 0.6013 0.095 Uiso 0.63 1 calc GR . P C 2
H17C H 0.9148 0.7251 0.5827 0.095 Uiso 0.63 1 calc GR . P C 2
C21 C 0.9286(9) 0.8082(9) 0.4489(7) 0.074(2) Uani 0.63 1 d D . P E 2
H21A H 0.9175 0.7737 0.4742 0.111 Uiso 0.63 1 calc GR . P E 2
H21B H 0.9777 0.8108 0.4496 0.111 Uiso 0.63 1 calc GR . P E 2
H21C H 0.9083 0.7857 0.4193 0.111 Uiso 0.63 1 calc GR . P E 2
C11 C 0.8939(12) 0.9459(16) 0.2350(11) 0.084(3) Uani 0.4 1 d D . P D 2
H11A H 0.9308 0.9817 0.2289 0.126 Uiso 0.4 1 calc GR . P D 2
H11B H 0.8785 0.9145 0.2071 0.126 Uiso 0.4 1 calc GR . P D 2
H11C H 0.9098 0.9091 0.2604 0.126 Uiso 0.4 1 calc GR . P D 2
C5 C 0.9903(11) 0.6498(14) 0.2909(7) 0.092(4) Uani 0.5 1 d D . P G 2
H5A H 1.0394 0.6443 0.2930 0.138 Uiso 0.5 1 calc GR . P G 2
H5B H 0.9744 0.6878 0.2660 0.138 Uiso 0.5 1 calc GR . P G 2
H5C H 0.9691 0.5969 0.2842 0.138 Uiso 0.5 1 calc GR . P G 2
C22 C 0.9314(9) 0.9215(10) 0.5029(6) 0.074(2) Uani 0.63 1 d D . P E 2
H22A H 0.9364 0.9805 0.5031 0.111 Uiso 0.63 1 calc GR . P E 2
H22B H 0.9757 0.8963 0.5109 0.111 Uiso 0.63 1 calc GR . P E 2
H22C H 0.9017 0.9055 0.5256 0.111 Uiso 0.63 1 calc GR . P E 2
C19 C 0.9649(7) 0.5448(9) 0.5496(5) 0.0636(18) Uani 0.63 1 d D . P C 2
H19A H 0.9457 0.4903 0.5455 0.095 Uiso 0.63 1 calc GR . P C 2
H19B H 1.0035 0.5439 0.5739 0.095 Uiso 0.63 1 calc GR . P C 2
H19C H 0.9797 0.5629 0.5205 0.095 Uiso 0.63 1 calc GR . P C 2
C6 C 1.0219(11) 0.6466(17) 0.3763(8) 0.092(4) Uani 0.5 1 d D . P G 2
H6A H 1.0268 0.6832 0.4029 0.138 Uiso 0.5 1 calc GR . P G 2
H6B H 1.0656 0.6398 0.3650 0.138 Uiso 0.5 1 calc GR . P G 2
H6C H 1.0056 0.5939 0.3856 0.138 Uiso 0.5 1 calc GR . P G 2
C1AA C 0.5543(8) 0.7587(9) 0.2615(5) 0.0570(18) Uani 0.6 1 d D . P F 1
H1AA H 0.5852 0.7687 0.2382 0.068 Uiso 0.6 1 calc R . P F 1
H1AB H 0.5581 0.7009 0.2705 0.068 Uiso 0.6 1 calc R . P F 1
C3 C 0.4939(12) 0.8095(15) 0.2307(9) 0.0570(18) Uani 0.4 1 d D . P F 2
H3A H 0.4795 0.7769 0.2031 0.085 Uiso 0.4 1 calc GR . P F 2
H3B H 0.4989 0.8661 0.2217 0.085 Uiso 0.4 1 calc GR . P F 2
H3C H 0.4600 0.8058 0.2521 0.085 Uiso 0.4 1 calc GR . P F 2
C7 C 0.9757(12) 0.7756(9) 0.3328(17) 0.092(4) Uani 0.5 1 d D . P G 2
H7A H 0.9596 0.7914 0.3009 0.138 Uiso 0.5 1 calc GR . P G 2
H7B H 1.0227 0.7928 0.3407 0.138 Uiso 0.5 1 calc GR . P G 2
H7C H 0.9478 0.8016 0.3539 0.138 Uiso 0.5 1 calc GR . P G 2
C8 C 0.9966(11) 0.6146(13) 0.3092(8) 0.092(4) Uani 0.5 1 d D . P G 1
H8A H 0.9868 0.5623 0.3227 0.138 Uiso 0.5 1 calc GR . P G 1
H8B H 1.0454 0.6202 0.3093 0.138 Uiso 0.5 1 calc GR . P G 1
H8C H 0.9741 0.6176 0.2774 0.138 Uiso 0.5 1 calc GR . P G 1
C9 C 1.0027(11) 0.6612(17) 0.3876(6) 0.092(4) Uani 0.5 1 d D . P G 1
H9A H 0.9778 0.6891 0.4098 0.138 Uiso 0.5 1 calc GR . P G 1
H9B H 1.0500 0.6786 0.3923 0.138 Uiso 0.5 1 calc GR . P G 1
H9C H 1.0004 0.6026 0.3923 0.138 Uiso 0.5 1 calc GR . P G 1
C10 C 0.9227(12) 0.9423(14) 0.4162(6) 0.074(2) Uani 0.63 1 d D . P E 2
H10A H 0.9014 0.9209 0.3865 0.111 Uiso 0.63 1 calc GR . P E 2
H10B H 0.9719 0.9391 0.4174 0.111 Uiso 0.63 1 calc GR . P E 2
H10C H 0.9094 0.9989 0.4193 0.111 Uiso 0.63 1 calc GR . P E 2
C14 C 0.9058(7) 0.9599(12) 0.2598(7) 0.084(3) Uani 0.6 1 d D . P D 1
H14A H 0.9389 0.9943 0.2472 0.126 Uiso 0.6 1 calc GR . P D 1
H14B H 0.9062 0.9059 0.2460 0.126 Uiso 0.6 1 calc GR . P D 1
H14C H 0.9174 0.9556 0.2935 0.126 Uiso 0.6 1 calc GR . P D 1
C15 C 0.8177(19) 1.023(3) 0.1979(8) 0.084(3) Uani 0.4 1 d D . P D 2
H15A H 0.7962 1.0768 0.1965 0.126 Uiso 0.4 1 calc GR . P D 2
H15B H 0.7869 0.9840 0.1814 0.126 Uiso 0.4 1 calc GR . P D 2
H15C H 0.8592 1.0262 0.1834 0.126 Uiso 0.4 1 calc GR . P D 2
C16 C 0.853(2) 1.0729(15) 0.2778(13) 0.084(3) Uani 0.4 1 d D . P D 2
H16A H 0.8789 1.1101 0.2608 0.126 Uiso 0.4 1 calc GR . P D 2
H16B H 0.8799 1.0572 0.3069 0.126 Uiso 0.4 1 calc GR . P D 2
H16C H 0.8115 1.0997 0.2845 0.126 Uiso 0.4 1 calc GR . P D 2
C1A C 0.9584(11) 0.6091(17) 0.5473(8) 0.0636(18) Uani 0.37 1 d D . P C 1
H1AC H 0.9588 0.5701 0.5220 0.095 Uiso 0.37 1 calc GR . P C 1
H1AD H 0.9990 0.6016 0.5697 0.095 Uiso 0.37 1 calc GR . P C 1
H1AE H 0.9578 0.6642 0.5349 0.095 Uiso 0.37 1 calc GR . P C 1
C1B C 0.8897(13) 0.6517(15) 0.6124(7) 0.0636(18) Uani 0.37 1 d D . P C 1
H1BA H 0.8954 0.7080 0.6030 0.095 Uiso 0.37 1 calc GR . P C 1
H1BB H 0.9246 0.6380 0.6380 0.095 Uiso 0.37 1 calc GR . P C 1
H1BC H 0.8451 0.6450 0.6224 0.095 Uiso 0.37 1 calc GR . P C 1
C1C C 0.8812(13) 0.5090(14) 0.5864(8) 0.0636(18) Uani 0.37 1 d D . P C 1
H1CA H 0.8870 0.5061 0.6203 0.095 Uiso 0.37 1 calc GR . P C 1
H1CB H 0.9125 0.4712 0.5744 0.095 Uiso 0.37 1 calc GR . P C 1
H1CC H 0.8348 0.4944 0.5743 0.095 Uiso 0.37 1 calc GR . P C 1
C1D C 0.8960(9) 0.5955(13) 0.5712(6) 0.0636(18) Uani 0.37 1 d D . P C 1
C1E C 0.9337(15) 0.8302(16) 0.4751(11) 0.074(2) Uani 0.37 1 d D . P E 1
H1EA H 0.9137 0.8054 0.5006 0.111 Uiso 0.37 1 calc GR . P E 1
H1EB H 0.9816 0.8411 0.4848 0.111 Uiso 0.37 1 calc GR . P E 1
H1EC H 0.9290 0.7933 0.4485 0.111 Uiso 0.37 1 calc GR . P E 1
C10A C 0.8977(9) 0.9088(16) 0.4614(11) 0.074(2) Uani 0.37 1 d D . P E 1
C1F C 0.933(2) 0.956(2) 0.4278(11) 0.074(2) Uani 0.37 1 d D . P E 1
H1FA H 0.9202 0.9353 0.3965 0.111 Uiso 0.37 1 calc GR . P E 1
H1FB H 0.9820 0.9511 0.4361 0.111 Uiso 0.37 1 calc GR . P E 1
H1FC H 0.9203 1.0134 0.4289 0.111 Uiso 0.37 1 calc GR . P E 1
C1G C 0.9053(15) 0.9583(17) 0.5062(10) 0.074(2) Uani 0.37 1 d D . P E 1
H1GA H 0.8976 1.0157 0.4988 0.111 Uiso 0.37 1 calc GR . P E 1
H1GB H 0.9509 0.9511 0.5226 0.111 Uiso 0.37 1 calc GR . P E 1
H1GC H 0.8722 0.9398 0.5260 0.111 Uiso 0.37 1 calc GR . P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.026(6) 3_666 ?
Ir1 N3 2.141(7) . ?
Ir1 N1 2.024(6) . ?
Ir1 N4 2.131(6) . ?
Ir1 C2 2.038(8) 3_666 ?
Ir1 C1 2.028(9) . ?
Cl03 C02L 1.756(13) . ?
O004 C019 1.384(8) . ?
O004 C022 1.452(10) . ?
Cl00 C02L 1.710(13) . ?
O006 C00M 1.405(9) . ?
O006 C00Y 1.432(8) . ?
O007 C016 1.408(10) . ?
O007 C01F 1.415(9) . ?
O008 C01K 1.427(10) . ?
O008 C027 1.369(10) . ?
N2 Ir1 2.026(6) 3_666 ?
N2 N00G 1.330(9) . ?
N2 C00P 1.348(9) . ?
N3 C00J 1.350(10) . ?
N3 C00O 1.325(9) . ?
N1 N00E 1.314(8) . ?
N1 C012 1.369(10) . ?
N4 C01D 1.359(11) . ?
N4 C01G 1.341(9) . ?
N00D N00G 1.348(8) . ?
N00D C00N 1.341(10) . ?
N00D C00R 1.484(10) . ?
N00E N00F 1.350(9) . ?
N00F C01S 1.483(9) . ?
N00F C01V 1.370(11) . ?
C2 Ir1 2.038(8) 3_666 ?
C2 C00Q 1.422(10) . ?
C2 C010 1.369(11) . ?
C00I C00K 1.532(10) . ?
C00I C00M 1.390(10) . ?
C00I C00T 1.378(11) . ?
C00J C015 1.405(12) . ?
C00J C01D 1.447(11) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00X 1.500(10) . ?
C1 C00S 1.405(11) . ?
C1 C01N 1.397(12) . ?
C00M C01P 1.395(11) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.373(11) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.370(11) . ?
C00P C00Q 1.462(11) . ?
C00Q C00W 1.379(10) . ?
C00R H00C 0.9900 . ?
C00R H00D 0.9900 . ?
C00R C00Y 1.459(12) . ?
C00S H00S 0.9500 . ?
C00S C01L 1.384(13) . ?
C00T H00T 0.9500 . ?
C00T C017 1.383(11) . ?
C00U H00U 0.9500 . ?
C00U C013 1.412(11) . ?
C00U C01R 1.381(12) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.383(12) . ?
C00W H00W 0.9500 . ?
C00W C01A 1.397(12) . ?
C00X C019 1.415(10) . ?
C00X C023 1.373(11) . ?
C00Y H00E 0.9900 . ?
C00Y H00F 0.9900 . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.402(11) . ?
C010 H010 0.9500 . ?
C010 C011 1.391(11) . ?
C011 H011 0.9500 . ?
C011 C01A 1.407(11) . ?
C012 C01N 1.463(11) . ?
C012 C01V 1.354(11) . ?
C013 C019 1.367(10) . ?
C013 C01C 1.528(11) . ?
C014 C01E 1.373(12) . ?
C014 C01H 1.505(12) . ?
C014 C027 1.423(11) . ?
C015 C026 1.434(12) . ?
C016 C01Q 1.392(11) . ?
C016 C024 1.396(10) . ?
C017 C020 1.386(12) . ?
C017 C10B 1.520(15) . ?
C017 C10A 1.498(18) . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C018 C01J 1.525(12) . ?
C018 C01K 1.508(12) . ?
C01A H01C 0.9500 . ?
C01B H01D 0.9500 . ?
C01B C01G 1.371(12) . ?
C01B C01W 1.352(14) . ?
C01C H01E 0.9900 . ?
C01C H01F 0.9900 . ?
C01C C024 1.521(10) . ?
C01D C01M 1.393(12) . ?
C01E H01G 0.9500 . ?
C01E C021 1.404(13) . ?
C01F H01H 0.9900 . ?
C01F H01I 0.9900 . ?
C01F C01S 1.493(11) . ?
C01G H01J 0.9500 . ?
C01H H01K 0.9900 . ?
C01H H01L 0.9900 . ?
C01H C01P 1.539(11) . ?
C01I H01M 0.9500 . ?
C01I C01Q 1.366(13) . ?
C01I C01Y 1.415(13) . ?
C01J H01N 0.9800 . ?
C01J H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01K H01Q 0.9900 . ?
C01K H01R 0.9900 . ?
C01L H01S 0.9500 . ?
C01L C025 1.372(13) . ?
C01M C01W 1.427(12) . ?
C01M C02D 1.386(14) . ?
C01N C02A 1.409(13) . ?
C01O C01U 1.529(11) . ?
C01O C01Z 1.371(11) . ?
C01O C027 1.391(13) . ?
C01P C020 1.400(12) . ?
C01Q C01U 1.520(12) . ?
C01R C023 1.408(11) . ?
C01R C02C 1.536(12) . ?
C01S H01T 0.9900 . ?
C01S H01U 0.9900 . ?
C01T H01V 0.9500 . ?
C01T C01Y 1.380(12) . ?
C01T C024 1.379(12) . ?
C01U H01W 0.9900 . ?
C01U H01X 0.9900 . ?
C01V H01Y 0.9500 . ?
C01W H01Z 0.9500 . ?
C01Y C02E 1.518(14) . ?
C01Z H01 0.9500 . ?
C01Z C021 1.384(12) . ?
C020 H020 0.9500 . ?
C021 C20 1.582(14) . ?
C021 C1D 1.554(17) . ?
C022 H02C 0.9900 . ?
C022 H02D 0.9900 . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C0 1.547(17) . ?
C022 C1AA 1.542(15) . ?
C023 H023 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02A 1.391(13) . ?
C026 H026 0.9500 . ?
C026 C02D 1.366(13) . ?
C20 C18 1.542(13) . ?
C20 C17 1.549(13) . ?
C20 C19 1.537(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C02C 1.522(14) . ?
C02A H02E 0.9500 . ?
C10B C21 1.534(14) . ?
C10B C22 1.528(13) . ?
C10B C10 1.493(13) . ?
C02C C12 1.542(14) . ?
C02C C11 1.549(15) . ?
C02C C14 1.547(13) . ?
C02C C15 1.532(15) . ?
C02C C16 1.528(15) . ?
C02D H02F 0.9500 . ?
C02E C4 1.535(15) . ?
C02E C5 1.558(15) . ?
C02E C6 1.535(14) . ?
C02E C7 1.551(15) . ?
C02E C8 1.520(14) . ?
C02E C9 1.552(15) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C3 1.538(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C1AA 1.533(9) . ?
C02L H02G 0.9900 . ?
C02L H02H 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A H1AD 0.9800 . ?
C1A H1AE 0.9800 . ?
C1A C1D 1.523(15) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C1D 1.534(15) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C1D 1.538(15) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E C10A 1.512(15) . ?
C10A C1F 1.503(15) . ?
C10A C1G 1.532(16) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N3 90.2(2) 3_666 . ?
N2 Ir1 N4 91.0(2) 3_666 . ?
N2 Ir1 C2 80.3(3) 3_666 3_666 ?
N2 Ir1 C1 96.0(3) 3_666 . ?
N1 Ir1 N2 174.1(3) . 3_666 ?
N1 Ir1 N3 94.0(2) . . ?
N1 Ir1 N4 93.9(2) . . ?
N1 Ir1 C2 94.9(3) . 3_666 ?
N1 Ir1 C1 80.3(3) . . ?
N4 Ir1 N3 78.0(2) . . ?
C2 Ir1 N3 100.3(3) 3_666 . ?
C2 Ir1 N4 171.2(3) 3_666 . ?
C1 Ir1 N3 170.8(3) . . ?
C1 Ir1 N4 95.1(3) . . ?
C1 Ir1 C2 87.4(3) . 3_666 ?
C019 O004 C022 113.0(6) . . ?
C00M O006 C00Y 111.6(6) . . ?
C016 O007 C01F 113.1(6) . . ?
C027 O008 C01K 113.5(6) . . ?
N00G N2 Ir1 131.4(5) . 3_666 ?
N00G N2 C00P 112.1(6) . . ?
C00P N2 Ir1 116.4(5) . 3_666 ?
C00J N3 Ir1 113.7(5) . . ?
C00O N3 Ir1 128.6(6) . . ?
C00O N3 C00J 117.7(7) . . ?
N00E N1 Ir1 131.5(5) . . ?
N00E N1 C012 112.4(6) . . ?
C012 N1 Ir1 116.1(5) . . ?
C01D N4 Ir1 113.6(5) . . ?
C01G N4 Ir1 128.2(6) . . ?
C01G N4 C01D 118.1(7) . . ?
N00G N00D C00R 118.2(6) . . ?
C00N N00D N00G 113.1(6) . . ?
C00N N00D C00R 128.7(6) . . ?
N1 N00E N00F 103.6(6) . . ?
N00E N00F C01S 118.7(7) . . ?
N00E N00F C01V 112.7(6) . . ?
C01V N00F C01S 128.3(7) . . ?
N2 N00G N00D 103.4(6) . . ?
C00Q C2 Ir1 113.8(5) . 3_666 ?
C010 C2 Ir1 130.2(5) . 3_666 ?
C010 C2 C00Q 115.9(7) . . ?
C00M C00I C00K 121.2(7) . . ?
C00T C00I C00K 119.9(7) . . ?
C00T C00I C00M 118.7(7) . . ?
N3 C00J C015 123.4(7) . . ?
N3 C00J C01D 117.2(8) . . ?
C015 C00J C01D 119.4(8) . . ?
C00I C00K H00A 110.1 . . ?
C00I C00K H00B 110.1 . . ?
H00A C00K H00B 108.4 . . ?
C00X C00K C00I 108.1(6) . . ?
C00X C00K H00A 110.1 . . ?
C00X C00K H00B 110.1 . . ?
C00S C1 Ir1 128.1(7) . . ?
C01N C1 Ir1 114.3(6) . . ?
C01N C1 C00S 117.6(9) . . ?
C00I C00M O006 119.7(7) . . ?
C00I C00M C01P 119.9(8) . . ?
C01P C00M O006 120.4(7) . . ?
N00D C00N H00N 127.6 . . ?
N00D C00N C00P 104.7(6) . . ?
C00P C00N H00N 127.6 . . ?
N3 C00O H00O 118.7 . . ?
N3 C00O C00V 122.7(8) . . ?
C00V C00O H00O 118.7 . . ?
N2 C00P C00N 106.7(7) . . ?
N2 C00P C00Q 115.3(6) . . ?
C00N C00P C00Q 138.0(7) . . ?
C2 C00Q C00P 114.0(6) . . ?
C00W C00Q C2 122.8(7) . . ?
C00W C00Q C00P 123.1(7) . . ?
N00D C00R H00C 108.7 . . ?
N00D C00R H00D 108.7 . . ?
H00C C00R H00D 107.6 . . ?
C00Y C00R N00D 114.2(6) . . ?
C00Y C00R H00C 108.7 . . ?
C00Y C00R H00D 108.7 . . ?
C1 C00S H00S 120.1 . . ?
C01L C00S C1 119.9(9) . . ?
C01L C00S H00S 120.1 . . ?
C00I C00T H00T 118.0 . . ?
C00I C00T C017 124.0(8) . . ?
C017 C00T H00T 118.0 . . ?
C013 C00U H00U 118.9 . . ?
C01R C00U H00U 118.9 . . ?
C01R C00U C013 122.3(8) . . ?
C00O C00V H00V 119.5 . . ?
C00O C00V C00Z 121.0(8) . . ?
C00Z C00V H00V 119.5 . . ?
C00Q C00W H00W 120.0 . . ?
C00Q C00W C01A 120.1(7) . . ?
C01A C00W H00W 120.0 . . ?
C019 C00X C00K 120.8(7) . . ?
C023 C00X C00K 120.4(7) . . ?
C023 C00X C019 118.0(7) . . ?
O006 C00Y C00R 110.2(7) . . ?
O006 C00Y H00E 109.6 . . ?
O006 C00Y H00F 109.6 . . ?
C00R C00Y H00E 109.6 . . ?
C00R C00Y H00F 109.6 . . ?
H00E C00Y H00F 108.1 . . ?
C00V C00Z H00Z 121.2 . . ?
C00V C00Z C015 117.6(8) . . ?
C015 C00Z H00Z 121.2 . . ?
C2 C010 H010 118.6 . . ?
C2 C010 C011 122.8(7) . . ?
C011 C010 H010 118.6 . . ?
C010 C011 H011 119.7 . . ?
C010 C011 C01A 120.7(8) . . ?
C01A C011 H011 119.7 . . ?
N1 C012 C01N 114.1(7) . . ?
C01V C012 N1 106.9(7) . . ?
C01V C012 C01N 139.0(9) . . ?
C00U C013 C01C 120.0(7) . . ?
C019 C013 C00U 117.9(7) . . ?
C019 C013 C01C 121.7(7) . . ?
C01E C014 C01H 122.3(7) . . ?
C01E C014 C027 118.1(9) . . ?
C027 C014 C01H 118.9(8) . . ?
C00J C015 C026 118.9(8) . . ?
C00Z C015 C00J 117.6(8) . . ?
C00Z C015 C026 123.5(9) . . ?
C01Q C016 O007 119.6(7) . . ?
C01Q C016 C024 120.3(8) . . ?
C024 C016 O007 120.1(7) . . ?
C00T C017 C020 115.6(8) . . ?
C00T C017 C10B 125.8(10) . . ?
C00T C017 C10A 126.1(13) . . ?
C020 C017 C10B 118.1(9) . . ?
C020 C017 C10A 117.9(13) . . ?
H01A C018 H01B 107.9 . . ?
C01J C018 H01A 109.3 . . ?
C01J C018 H01B 109.3 . . ?
C01K C018 H01A 109.3 . . ?
C01K C018 H01B 109.3 . . ?
C01K C018 C01J 111.8(7) . . ?
O004 C019 C00X 117.7(6) . . ?
C013 C019 O004 120.3(7) . . ?
C013 C019 C00X 121.8(7) . . ?
C00W C01A C011 117.8(7) . . ?
C00W C01A H01C 121.1 . . ?
C011 C01A H01C 121.1 . . ?
C01G C01B H01D 119.9 . . ?
C01W C01B H01D 119.9 . . ?
C01W C01B C01G 120.2(9) . . ?
C013 C01C H01E 109.7 . . ?
C013 C01C H01F 109.7 . . ?
H01E C01C H01F 108.2 . . ?
C024 C01C C013 110.0(6) . . ?
C024 C01C H01E 109.7 . . ?
C024 C01C H01F 109.7 . . ?
N4 C01D C00J 117.3(7) . . ?
N4 C01D C01M 123.1(8) . . ?
C01M C01D C00J 119.6(9) . . ?
C014 C01E H01G 118.8 . . ?
C014 C01E C021 122.3(8) . . ?
C021 C01E H01G 118.8 . . ?
O007 C01F H01H 109.7 . . ?
O007 C01F H01I 109.7 . . ?
O007 C01F C01S 110.0(6) . . ?
H01H C01F H01I 108.2 . . ?
C01S C01F H01H 109.7 . . ?
C01S C01F H01I 109.7 . . ?
N4 C01G C01B 122.4(9) . . ?
N4 C01G H01J 118.8 . . ?
C01B C01G H01J 118.8 . . ?
C014 C01H H01K 110.4 . . ?
C014 C01H H01L 110.4 . . ?
C014 C01H C01P 106.5(7) . . ?
H01K C01H H01L 108.6 . . ?
C01P C01H H01K 110.4 . . ?
C01P C01H H01L 110.4 . . ?
C01Q C01I H01M 118.6 . . ?
C01Q C01I C01Y 122.9(8) . . ?
C01Y C01I H01M 118.6 . . ?
C018 C01J H01N 109.5 . . ?
C018 C01J H01O 109.5 . . ?
C018 C01J H01P 109.5 . . ?
H01N C01J H01O 109.5 . . ?
H01N C01J H01P 109.5 . . ?
H01O C01J H01P 109.5 . . ?
O008 C01K C018 108.6(6) . . ?
O008 C01K H01Q 110.0 . . ?
O008 C01K H01R 110.0 . . ?
C018 C01K H01Q 110.0 . . ?
C018 C01K H01R 110.0 . . ?
H01Q C01K H01R 108.3 . . ?
C00S C01L H01S 118.6 . . ?
C025 C01L C00S 122.8(8) . . ?
C025 C01L H01S 118.6 . . ?
C01D C01M C01W 116.4(9) . . ?
C02D C01M C01D 119.5(8) . . ?
C02D C01M C01W 124.1(9) . . ?
C1 C01N C012 115.1(8) . . ?
C1 C01N C02A 121.6(8) . . ?
C02A C01N C012 123.3(8) . . ?
C01Z C01O C01U 122.0(9) . . ?
C01Z C01O C027 118.9(8) . . ?
C027 C01O C01U 119.0(8) . . ?
C00M C01P C01H 122.7(8) . . ?
C00M C01P C020 118.3(7) . . ?
C020 C01P C01H 118.6(7) . . ?
C016 C01Q C01U 119.5(9) . . ?
C01I C01Q C016 119.6(8) . . ?
C01I C01Q C01U 120.8(8) . . ?
C00U C01R C023 117.4(7) . . ?
C00U C01R C02C 120.0(8) . . ?
C023 C01R C02C 122.7(8) . . ?
N00F C01S C01F 113.6(7) . . ?
N00F C01S H01T 108.9 . . ?
N00F C01S H01U 108.9 . . ?
C01F C01S H01T 108.9 . . ?
C01F C01S H01U 108.9 . . ?
H01T C01S H01U 107.7 . . ?
C01Y C01T H01V 117.1 . . ?
C024 C01T H01V 117.1 . . ?
C024 C01T C01Y 125.8(9) . . ?
C01O C01U H01W 109.2 . . ?
C01O C01U H01X 109.2 . . ?
C01Q C01U C01O 112.0(7) . . ?
C01Q C01U H01W 109.2 . . ?
C01Q C01U H01X 109.2 . . ?
H01W C01U H01X 107.9 . . ?
N00F C01V H01Y 127.8 . . ?
C012 C01V N00F 104.4(8) . . ?
C012 C01V H01Y 127.8 . . ?
C01B C01W C01M 119.7(9) . . ?
C01B C01W H01Z 120.1 . . ?
C01M C01W H01Z 120.1 . . ?
C01I C01Y C02E 123.6(8) . . ?
C01T C01Y C01I 114.0(9) . . ?
C01T C01Y C02E 122.3(9) . . ?
C01O C01Z H01 118.6 . . ?
C01O C01Z C021 122.9(9) . . ?
C021 C01Z H01 118.6 . . ?
C017 C020 C01P 123.1(8) . . ?
C017 C020 H020 118.4 . . ?
C01P C020 H020 118.4 . . ?
C01E C021 C20 122.4(9) . . ?
C01E C021 C1D 115.1(11) . . ?
C01Z C021 C01E 117.3(8) . . ?
C01Z C021 C20 120.0(10) . . ?
C01Z C021 C1D 126.8(11) . . ?
O004 C022 H02C 109.6 . . ?
O004 C022 H02D 109.6 . . ?
O004 C022 H02A 109.3 . . ?
O004 C022 H02B 109.3 . . ?
O004 C022 C0 110.5(11) . . ?
O004 C022 C1AA 111.6(8) . . ?
H02C C022 H02D 108.1 . . ?
H02A C022 H02B 108.0 . . ?
C0 C022 H02C 109.6 . . ?
C0 C022 H02D 109.6 . . ?
C1AA C022 H02A 109.3 . . ?
C1AA C022 H02B 109.3 . . ?
C00X C023 C01R 122.3(8) . . ?
C00X C023 H023 118.9 . . ?
C01R C023 H023 118.9 . . ?
C016 C024 C01C 123.3(8) . . ?
C01T C024 C016 116.9(7) . . ?
C01T C024 C01C 119.8(7) . . ?
C01L C025 H025 120.8 . . ?
C01L C025 C02A 118.5(9) . . ?
C02A C025 H025 120.8 . . ?
C015 C026 H026 120.1 . . ?
C02D C026 C015 119.8(9) . . ?
C02D C026 H026 120.1 . . ?
O008 C027 C014 118.4(9) . . ?
O008 C027 C01O 120.9(7) . . ?
C01O C027 C014 120.5(8) . . ?
C18 C20 C021 106.2(10) . . ?
C18 C20 C17 108.0(12) . . ?
C17 C20 C021 112.1(10) . . ?
C19 C20 C021 116.8(10) . . ?
C19 C20 C18 107.1(11) . . ?
C19 C20 C17 106.2(11) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C02C C13 H13A 109.5 . . ?
C02C C13 H13B 109.5 . . ?
C02C C13 H13C 109.5 . . ?
C01N C02A H02E 120.2 . . ?
C025 C02A C01N 119.6(9) . . ?
C025 C02A H02E 120.2 . . ?
C017 C10B C21 109.0(12) . . ?
C017 C10B C22 113.0(13) . . ?
C22 C10B C21 105.7(13) . . ?
C10 C10B C017 109.0(14) . . ?
C10 C10B C21 105.5(15) . . ?
C10 C10B C22 114.1(13) . . ?
C01R C02C C12 104.9(10) . . ?
C01R C02C C11 110.5(12) . . ?
C01R C02C C14 108.5(9) . . ?
C13 C02C C01R 111.8(13) . . ?
C13 C02C C12 101.9(16) . . ?
C13 C02C C14 107.4(15) . . ?
C12 C02C C14 122.2(17) . . ?
C15 C02C C01R 118.4(13) . . ?
C15 C02C C11 90(2) . . ?
C16 C02C C01R 111.5(19) . . ?
C16 C02C C11 117(2) . . ?
C16 C02C C15 108(2) . . ?
C01M C02D H02F 118.7 . . ?
C026 C02D C01M 122.6(9) . . ?
C026 C02D H02F 118.7 . . ?
C01Y C02E C4 118.7(11) . . ?
C01Y C02E C5 107.5(11) . . ?
C01Y C02E C6 118.5(13) . . ?
C01Y C02E C7 104.8(11) . . ?
C01Y C02E C8 105.7(11) . . ?
C01Y C02E C9 103.2(12) . . ?
C4 C02E C9 106(2) . . ?
C6 C02E C5 107.2(14) . . ?
C6 C02E C7 114.0(19) . . ?
C7 C02E C5 104(2) . . ?
C8 C02E C4 118.2(18) . . ?
C8 C02E C9 102.7(14) . . ?
C022 C0 H0A 109.7 . . ?
C022 C0 H0B 109.7 . . ?
H0A C0 H0B 108.2 . . ?
C3 C0 C022 109.9(17) . . ?
C3 C0 H0A 109.7 . . ?
C3 C0 H0B 109.7 . . ?
C02E C4 H4A 109.5 . . ?
C02E C4 H4B 109.5 . . ?
C02E C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
Cl03 C02L H02G 108.9 . . ?
Cl03 C02L H02H 108.9 . . ?
Cl00 C02L Cl03 113.2(7) . . ?
Cl00 C02L H02G 108.9 . . ?
Cl00 C02L H02H 108.9 . . ?
H02G C02L H02H 107.8 . . ?
C02C C12 H12A 109.5 . . ?
C02C C12 H12B 109.5 . . ?
C02C C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10B C21 H21A 109.5 . . ?
C10B C21 H21B 109.5 . . ?
C10B C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C02C C11 H11A 109.5 . . ?
C02C C11 H11B 109.5 . . ?
C02C C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C02E C5 H5A 109.5 . . ?
C02E C5 H5B 109.5 . . ?
C02E C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10B C22 H22A 109.5 . . ?
C10B C22 H22B 109.5 . . ?
C10B C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C02E C6 H6A 109.5 . . ?
C02E C6 H6B 109.5 . . ?
C02E C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C022 C1AA H1AA 109.4 . . ?
C022 C1AA H1AB 109.4 . . ?
C0AA C1AA C022 111.3(12) . . ?
C0AA C1AA H1AA 109.4 . . ?
C0AA C1AA H1AB 109.4 . . ?
H1AA C1AA H1AB 108.0 . . ?
C0 C3 H3A 109.5 . . ?
C0 C3 H3B 109.5 . . ?
C0 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C02E C7 H7A 109.5 . . ?
C02E C7 H7B 109.5 . . ?
C02E C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C02E C8 H8A 109.5 . . ?
C02E C8 H8B 109.5 . . ?
C02E C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C02E C9 H9A 109.5 . . ?
C02E C9 H9B 109.5 . . ?
C02E C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10B C10 H10A 109.5 . . ?
C10B C10 H10B 109.5 . . ?
C10B C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C02C C14 H14A 109.5 . . ?
C02C C14 H14B 109.5 . . ?
C02C C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C02C C15 H15A 109.5 . . ?
C02C C15 H15B 109.5 . . ?
C02C C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C02C C16 H16A 109.5 . . ?
C02C C16 H16B 109.5 . . ?
C02C C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
H1AC C1A H1AE 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?
C1D C1A H1AC 109.5 . . ?
C1D C1A H1AD 109.5 . . ?
C1D C1A H1AE 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1D C1B H1BA 109.5 . . ?
C1D C1B H1BB 109.5 . . ?
C1D C1B H1BC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1D C1C H1CA 109.5 . . ?
C1D C1C H1CB 109.5 . . ?
C1D C1C H1CC 109.5 . . ?
C1A C1D C021 94.9(14) . . ?
C1A C1D C1B 115(2) . . ?
C1A C1D C1C 118(2) . . ?
C1B C1D C021 114.3(16) . . ?
C1B C1D C1C 107.4(18) . . ?
C1C C1D C021 106.7(14) . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C10A C1E H1EA 109.5 . . ?
C10A C1E H1EB 109.5 . . ?
C10A C1E H1EC 109.5 . . ?
C017 C10A C1E 107.8(19) . . ?
C017 C10A C1F 119(2) . . ?
C017 C10A C1G 107.6(19) . . ?
C1E C10A C1G 104(2) . . ?
C1F C10A C1E 112(2) . . ?
C1F C10A C1G 106(2) . . ?
C10A C1F H1FA 109.5 . . ?
C10A C1F H1FB 109.5 . . ?
C10A C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C10A C1G H1GA 109.5 . . ?
C10A C1G H1GB 109.5 . . ?
C10A C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 N00G N00D 178.0(5) 3_666 . . . ?
Ir1 N2 C00P C00N -178.5(5) 3_666 . . . ?
Ir1 N2 C00P C00Q 3.6(8) 3_666 . . . ?
Ir1 N3 C00J C015 178.9(6) . . . . ?
Ir1 N3 C00J C01D -3.0(8) . . . . ?
Ir1 N3 C00O C00V -179.6(6) . . . . ?
Ir1 N1 N00E N00F -178.5(5) . . . . ?
Ir1 N1 C012 C01N -1.5(9) . . . . ?
Ir1 N1 C012 C01V 178.6(6) . . . . ?
Ir1 N4 C01D C00J 4.3(8) . . . . ?
Ir1 N4 C01D C01M -173.4(6) . . . . ?
Ir1 N4 C01G C01B 172.3(6) . . . . ?
Ir1 C2 C00Q C00P 2.6(8) 3_666 . . . ?
Ir1 C2 C00Q C00W -176.3(6) 3_666 . . . ?
Ir1 C2 C010 C011 175.4(6) 3_666 . . . ?
Ir1 C1 C00S C01L 178.2(6) . . . . ?
Ir1 C1 C01N C012 1.7(10) . . . . ?
Ir1 C1 C01N C02A -177.0(7) . . . . ?
O004 C022 C0 C3 -168.6(15) . . . . ?
O004 C022 C1AA C0AA -178.9(10) . . . . ?
O006 C00M C01P C01H 12.4(11) . . . . ?
O006 C00M C01P C020 -173.9(7) . . . . ?
O007 C016 C01Q C01I 175.4(7) . . . . ?
O007 C016 C01Q C01U -7.8(11) . . . . ?
O007 C016 C024 C01C 7.7(10) . . . . ?
O007 C016 C024 C01T -174.0(6) . . . . ?
O007 C01F C01S N00F -76.1(9) . . . . ?
N2 C00P C00Q C2 -4.0(9) . . . . ?
N2 C00P C00Q C00W 174.9(7) . . . . ?
N3 C00J C015 C00Z 0.4(11) . . . . ?
N3 C00J C015 C026 -178.8(7) . . . . ?
N3 C00J C01D N4 -0.9(10) . . . . ?
N3 C00J C01D C01M 176.9(7) . . . . ?
N3 C00O C00V C00Z 0.9(12) . . . . ?
N1 N00E N00F C01S 173.8(6) . . . . ?
N1 N00E N00F C01V -0.4(8) . . . . ?
N1 C012 C01N C1 -0.1(11) . . . . ?
N1 C012 C01N C02A 178.5(8) . . . . ?
N1 C012 C01V N00F 0.5(9) . . . . ?
N4 C01D C01M C01W -1.6(11) . . . . ?
N4 C01D C01M C02D -178.8(7) . . . . ?
N00D C00N C00P N2 0.3(8) . . . . ?
N00D C00N C00P C00Q 177.6(8) . . . . ?
N00D C00R C00Y O006 68.3(8) . . . . ?
N00E N1 C012 C01N 179.1(7) . . . . ?
N00E N1 C012 C01V -0.9(9) . . . . ?
N00E N00F C01S C01F 137.9(7) . . . . ?
N00E N00F C01V C012 -0.1(9) . . . . ?
N00G N2 C00P C00N -0.4(9) . . . . ?
N00G N2 C00P C00Q -178.3(6) . . . . ?
N00G N00D C00N C00P -0.2(9) . . . . ?
N00G N00D C00R C00Y 58.4(9) . . . . ?
C2 C00Q C00W C01A 0.7(12) . . . . ?
C2 C010 C011 C01A -0.2(12) . . . . ?
C00I C00K C00X C019 75.5(9) . . . . ?
C00I C00K C00X C023 -94.4(8) . . . . ?
C00I C00M C01P C01H -167.9(7) . . . . ?
C00I C00M C01P C020 5.8(11) . . . . ?
C00I C00T C017 C020 2.2(12) . . . . ?
C00I C00T C017 C10B 174.2(10) . . . . ?
C00I C00T C017 C10A -170.4(15) . . . . ?
C00J N3 C00O C00V 0.7(11) . . . . ?
C00J C015 C026 C02D 0.0(12) . . . . ?
C00J C01D C01M C01W -179.2(7) . . . . ?
C00J C01D C01M C02D 3.6(11) . . . . ?
C00K C00I C00M O006 -9.3(10) . . . . ?
C00K C00I C00M C01P 171.0(7) . . . . ?
C00K C00I C00T C017 -175.2(7) . . . . ?
C00K C00X C019 O004 10.2(10) . . . . ?
C00K C00X C019 C013 -163.7(7) . . . . ?
C00K C00X C023 C01R 168.4(7) . . . . ?
C1 C00S C01L C025 -0.8(14) . . . . ?
C1 C01N C02A C025 -2.4(15) . . . . ?
C00M O006 C00Y C00R 164.3(6) . . . . ?
C00M C00I C00K C00X -123.7(7) . . . . ?
C00M C00I C00T C017 0.3(11) . . . . ?
C00M C01P C020 C017 -3.2(12) . . . . ?
C00N N00D N00G N2 0.0(8) . . . . ?
C00N N00D C00R C00Y -120.9(9) . . . . ?
C00N C00P C00Q C2 178.9(9) . . . . ?
C00N C00P C00Q C00W -2.2(14) . . . . ?
C00O N3 C00J C015 -1.4(10) . . . . ?
C00O N3 C00J C01D 176.7(6) . . . . ?
C00O C00V C00Z C015 -1.9(12) . . . . ?
C00P N2 N00G N00D 0.2(8) . . . . ?
C00P C00Q C00W C01A -178.0(7) . . . . ?
C00Q C2 C010 C011 -0.7(11) . . . . ?
C00Q C00W C01A C011 -1.6(12) . . . . ?
C00R N00D N00G N2 -179.4(6) . . . . ?
C00R N00D C00N C00P 179.1(7) . . . . ?
C00S C1 C01N C012 179.5(7) . . . . ?
C00S C1 C01N C02A 0.8(13) . . . . ?
C00S C01L C025 C02A -0.7(15) . . . . ?
C00T C00I C00K C00X 51.7(9) . . . . ?
C00T C00I C00M O006 175.2(6) . . . . ?
C00T C00I C00M C01P -4.4(11) . . . . ?
C00T C017 C020 C01P -0.8(12) . . . . ?
C00T C017 C10B C21 -113.7(13) . . . . ?
C00T C017 C10B C22 129.0(12) . . . . ?
C00T C017 C10B C10 1.0(16) . . . . ?
C00T C017 C10A C1E -141.6(19) . . . . ?
C00T C017 C10A C1F -13(3) . . . . ?
C00T C017 C10A C1G 107(2) . . . . ?
C00U C013 C019 O004 179.9(6) . . . . ?
C00U C013 C019 C00X -6.5(11) . . . . ?
C00U C013 C01C C024 88.6(8) . . . . ?
C00U C01R C023 C00X -2.7(12) . . . . ?
C00U C01R C02C C13 -177.7(13) . . . . ?
C00U C01R C02C C12 72.6(17) . . . . ?
C00U C01R C02C C11 -29.0(17) . . . . ?
C00U C01R C02C C14 -59.4(13) . . . . ?
C00U C01R C02C C15 72(3) . . . . ?
C00U C01R C02C C16 -161.1(18) . . . . ?
C00V C00Z C015 C00J 1.3(11) . . . . ?
C00V C00Z C015 C026 -179.6(8) . . . . ?
C00Y O006 C00M C00I -83.6(8) . . . . ?
C00Y O006 C00M C01P 96.0(8) . . . . ?
C00Z C015 C026 C02D -179.1(8) . . . . ?
C010 C2 C00Q C00P 179.3(6) . . . . ?
C010 C2 C00Q C00W 0.4(11) . . . . ?
C010 C011 C01A C00W 1.4(12) . . . . ?
C012 N1 N00E N00F 0.8(8) . . . . ?
C012 C01N C02A C025 179.1(9) . . . . ?
C013 C00U C01R C023 2.6(12) . . . . ?
C013 C00U C01R C02C -179.4(7) . . . . ?
C013 C01C C024 C016 115.3(8) . . . . ?
C013 C01C C024 C01T -62.9(9) . . . . ?
C014 C01E C021 C01Z -2.5(13) . . . . ?
C014 C01E C021 C20 171.4(9) . . . . ?
C014 C01E C021 C1D -173.0(11) . . . . ?
C014 C01H C01P C00M 128.0(8) . . . . ?
C014 C01H C01P C020 -45.7(9) . . . . ?
C015 C00J C01D N4 177.3(7) . . . . ?
C015 C00J C01D C01M -5.0(10) . . . . ?
C015 C026 C02D C01M -1.5(13) . . . . ?
C016 O007 C01F C01S 156.8(6) . . . . ?
C016 C01Q C01U C01O -110.8(9) . . . . ?
C019 O004 C022 C0 72.9(13) . . . . ?
C019 O004 C022 C1AA 89.3(10) . . . . ?
C019 C00X C023 C01R -1.7(12) . . . . ?
C019 C013 C01C C024 -84.4(9) . . . . ?
C01C C013 C019 O004 -7.0(11) . . . . ?
C01C C013 C019 C00X 166.6(7) . . . . ?
C01D N4 C01G C01B -3.6(11) . . . . ?
C01D C00J C015 C00Z -177.7(7) . . . . ?
C01D C00J C015 C026 3.1(11) . . . . ?
C01D C01M C01W C01B 0.5(12) . . . . ?
C01D C01M C02D C026 -0.4(13) . . . . ?
C01E C014 C01H C01P 96.8(9) . . . . ?
C01E C014 C027 O008 -176.3(7) . . . . ?
C01E C014 C027 C01O -2.3(12) . . . . ?
C01E C021 C20 C18 66.4(13) . . . . ?
C01E C021 C20 C17 -51.4(14) . . . . ?
C01E C021 C20 C19 -174.3(10) . . . . ?
C01E C021 C1D C1A -129.2(15) . . . . ?
C01E C021 C1D C1B -9(2) . . . . ?
C01E C021 C1D C1C 109.7(16) . . . . ?
C01F O007 C016 C01Q -106.0(8) . . . . ?
C01F O007 C016 C024 75.0(8) . . . . ?
C01G N4 C01D C00J -179.2(6) . . . . ?
C01G N4 C01D C01M 3.1(11) . . . . ?
C01G C01B C01W C01M -1.0(13) . . . . ?
C01H C014 C01E C021 -166.3(8) . . . . ?
C01H C014 C027 O008 -6.2(12) . . . . ?
C01H C014 C027 C01O 167.9(8) . . . . ?
C01H C01P C020 C017 170.8(8) . . . . ?
C01I C01Q C01U C01O 66.0(11) . . . . ?
C01I C01Y C02E C4 -138(2) . . . . ?
C01I C01Y C02E C5 117.9(12) . . . . ?
C01I C01Y C02E C6 -3.6(17) . . . . ?
C01I C01Y C02E C7 -132(2) . . . . ?
C01I C01Y C02E C8 86.9(14) . . . . ?
C01I C01Y C02E C9 -20.6(15) . . . . ?
C01J C018 C01K O008 178.8(7) . . . . ?
C01K O008 C027 C014 -88.7(9) . . . . ?
C01K O008 C027 C01O 97.3(9) . . . . ?
C01L C025 C02A C01N 2.2(15) . . . . ?
C01N C1 C00S C01L 0.8(12) . . . . ?
C01N C012 C01V N00F -179.4(10) . . . . ?
C01O C01Z C021 C01E 0.2(14) . . . . ?
C01O C01Z C021 C20 -173.9(9) . . . . ?
C01O C01Z C021 C1D 169.4(12) . . . . ?
C01Q C016 C024 C01C -171.3(7) . . . . ?
C01Q C016 C024 C01T 6.9(10) . . . . ?
C01Q C01I C01Y C01T 5.7(12) . . . . ?
C01Q C01I C01Y C02E -172.1(8) . . . . ?
C01R C00U C013 C019 1.9(12) . . . . ?
C01R C00U C013 C01C -171.4(7) . . . . ?
C01S N00F C01V C012 -173.7(7) . . . . ?
C01T C01Y C02E C4 45(2) . . . . ?
C01T C01Y C02E C5 -59.8(13) . . . . ?
C01T C01Y C02E C6 178.7(14) . . . . ?
C01T C01Y C02E C7 50(2) . . . . ?
C01T C01Y C02E C8 -90.8(14) . . . . ?
C01T C01Y C02E C9 161.7(13) . . . . ?
C01U C01O C01Z C021 176.8(8) . . . . ?
C01U C01O C027 O008 -2.0(12) . . . . ?
C01U C01O C027 C014 -175.9(8) . . . . ?
C01V N00F C01S C01F -48.8(11) . . . . ?
C01V C012 C01N C1 179.8(10) . . . . ?
C01V C012 C01N C02A -1.6(18) . . . . ?
C01W C01B C01G N4 2.7(13) . . . . ?
C01W C01M C02D C026 -177.4(8) . . . . ?
C01Y C01I C01Q C016 -1.1(13) . . . . ?
C01Y C01I C01Q C01U -177.9(8) . . . . ?
C01Y C01T C024 C016 -1.9(12) . . . . ?
C01Y C01T C024 C01C 176.3(7) . . . . ?
C01Z C01O C01U C01Q -97.9(10) . . . . ?
C01Z C01O C027 O008 174.0(8) . . . . ?
C01Z C01O C027 C014 0.1(13) . . . . ?
C01Z C021 C20 C18 -119.8(11) . . . . ?
C01Z C021 C20 C17 122.4(11) . . . . ?
C01Z C021 C20 C19 -0.5(15) . . . . ?
C01Z C021 C1D C1A 61.4(19) . . . . ?
C01Z C021 C1D C1B -178.2(15) . . . . ?
C01Z C021 C1D C1C -60(2) . . . . ?
C020 C017 C10B C21 58.1(15) . . . . ?
C020 C017 C10B C22 -59.1(15) . . . . ?
C020 C017 C10B C10 172.8(11) . . . . ?
C020 C017 C10A C1E 46(3) . . . . ?
C020 C017 C10A C1F 174(2) . . . . ?
C020 C017 C10A C1G -66(2) . . . . ?
C022 O004 C019 C00X 80.5(8) . . . . ?
C022 O004 C019 C013 -105.6(8) . . . . ?
C023 C00X C019 O004 -179.8(6) . . . . ?
C023 C00X C019 C013 6.4(11) . . . . ?
C023 C01R C02C C13 0.2(15) . . . . ?
C023 C01R C02C C12 -109.5(17) . . . . ?
C023 C01R C02C C11 148.9(15) . . . . ?
C023 C01R C02C C14 118.5(12) . . . . ?
C023 C01R C02C C15 -110(2) . . . . ?
C023 C01R C02C C16 17(2) . . . . ?
C024 C016 C01Q C01I -5.5(11) . . . . ?
C024 C016 C01Q C01U 171.3(7) . . . . ?
C024 C01T C01Y C01I -4.2(12) . . . . ?
C024 C01T C01Y C02E 173.7(8) . . . . ?
C027 O008 C01K C018 167.7(7) . . . . ?
C027 C014 C01E C021 3.5(12) . . . . ?
C027 C014 C01H C01P -72.9(9) . . . . ?
C027 C01O C01U C01Q 78.0(11) . . . . ?
C027 C01O C01Z C021 0.9(14) . . . . ?
C10B C017 C020 C01P -173.4(9) . . . . ?
C02C C01R C023 C00X 179.4(8) . . . . ?
C02D C01M C01W C01B 177.6(9) . . . . ?
C10A C017 C020 C01P 172.5(14) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 -0.006 0.250 1350.8 384.0 '10 CH2Cl2'
2 0.000 -0.941 0.750 1350.8 383.9 '10 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_v865c1
_database_code_depnum_ccdc_archive 'CCDC 2045269'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C160 H188 Ir2 N16 O8, 2(Cl)'
_chemical_formula_sum            'C160 H188 Cl2 Ir2 N16 O8'
_chemical_formula_weight         2918.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.2215(6)
_cell_length_b                   20.0567(6)
_cell_length_c                   20.2899(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.4790(10)
_cell_angle_gamma                90
_cell_volume                     9452.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1576 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.7976. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45618
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.848
_diffrn_ambient_temperature      200
_diffrn_detector                 'PHOTON III area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            mixed-mode
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11113
_reflns_number_total             16665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         16665
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1021P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1793
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6
 2.55 with sigma of 0.02
 C3-C0AA
 2.55 with sigma of 0.02
 C6-C8
 2.55 with sigma of 0.02
 C5-C8
 2.55 with sigma of 0.02
 C0-C0AA
 2.55 with sigma of 0.02
 C0-C3
 2.55 with sigma of 0.02
 C18-C17 = C02C-C028
 1.54 with sigma of 0.01
 C1AA-C0AA \\sim C3-C1AA \\sim C1AA-C0
 with sigma of 0.02
 C7-C6 \\sim C8-C7 \\sim C7-C5
 with sigma of 0.02
 C1AA-C01A \\sim C7-C01A
 with sigma of 0.02
 C4B-C023 \\sim C4A-C023 \\sim C10-C023 \\sim C11-C023 \\sim C12-C023 \\sim
C4-C023
 with sigma of 0.02
 N4-C1C \\sim N4-C9
 with sigma of 0.02
 C9A-C1C \\sim C9B-C9
 with sigma of 0.02
 C19-C01V \\sim C1A-C01V
 with sigma of 0.02
 C9B-C1B \\sim C9A-C20
 with sigma of 0.02
 C02C_$1-C028_$1 \\sim C02K_$1-C02C_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1AA) = Uanis(C3) = Uanis(C0) = Uanis(C0AA) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C8)
Uanis(C017) = Uanis(C01A) = Uanis(C01E) = Uanis(C1AA) = Uanis(C3) = Uanis(C0) =
Uanis(C0AA) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8)
Uanis(C023) = Uanis(C4) = Uanis(C10) = Uanis(C4B) = Uanis(C11) = Uanis(C4A) =
Uanis(C12)
Uanis(C1A) = Uanis(C1B) = Uanis(C9B) = Uanis(C9) = Uanis(C19) = Uanis(C20) =
Uanis(C9A) = Uanis(C1C)
Uanis(C022) = Uanis(C02F) = Uanis(C025)
Uanis(C01Z) = Uanis(C022) = Uanis(C02F) = Uanis(C025)
Uanis(C13) = Uanis(C17) = Uanis(C18)
Uanis(C028) = Uanis(C02C)
Uanis(O003) = Uanis(C13) = Uanis(C17) = Uanis(C18)
Uanis(O006) = Uanis(C028) = Uanis(C02C) = Uanis(C02K)
4. Others
 Fixed Sof: H01V(0.5) H01A(0.5) C1A(0.5) H1A(0.5) C1B(0.5) H1B(0.5) C9B(0.5)
 H9B(0.5) C9(0.5) H9(0.5) C1AA(0.45) C19(0.5) H19(0.5) C20(0.5) H20(0.5)
 C3(0.45) H3A(0.45) H3B(0.45) H3C(0.45) C4(0.45) H4A(0.45) H4B(0.45) H4C(0.45)
 C0(0.45) H0A(0.45) H0B(0.45) H0C(0.45) C0AA(0.45) H0AA(0.45) H0AB(0.45)
 H0AC(0.45) C10(0.45) H10A(0.45) H10B(0.45) H10C(0.45) C4B(0.45) H4BA(0.45)
 H4BB(0.45) H4BC(0.45) C5(0.55) H5A(0.55) H5B(0.55) H5C(0.55) C6(0.55)
 H6A(0.55) H6B(0.55) H6C(0.55) C7(0.55) C8(0.55) H8A(0.55) H8B(0.55) H8C(0.55)
 C11(0.55) H11A(0.55) H11B(0.55) H11C(0.55) C4A(0.55) H4AA(0.55) H4AB(0.55)
 H4AC(0.55) C12(0.55) H12A(0.55) H12B(0.55) H12C(0.55) C9A(0.5) H9A(0.5)
 C1C(0.5) H1C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00M(H00C,H00D), C00R(H00E,H00F), C00X(H00G,H00H), C00Y(H00J,
 H00L), C014(H01B,H01C), C01F(H01D,H01F), C01H(H01G,H01H), C13(H13A,H13B),
 C028(H02M,H02N), C02C(H02R,H02S), C17(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 C01V(H01V), C01V(H01A), C1A(H1A), C1B(H1B), C9B(H9B), C9(H9), C00I(H00I),
 C00K(H00K), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U), C012(H012),
 C013(H013), C017(H017), C01E(H01E), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R),
 C01U(H01U), C01Y(H01Y), C021(H021), C024(H024), C19(H19), C20(H20), C9A(H9A),
 C1C(H1C)
5.c Fitted hexagon refined as free rotating group:
 N4(C01V,C1A,C1B,C9B,C9)
5.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C025(H02D,H02E,H02F), C026(H02G,H02H,H02I), C027(H02J,
 H02K,H02L), C02B(H02O,H02P,H02Q), C02F(H02T,H02U,H02V), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C0(H0A,H0B,H0C), C02K(H02W,H02X,H02Y), C0AA(H0AA,H0AB,H0AC),
 C10(H10A,H10B,H10C), C4B(H4BA,H4BB,H4BC), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C4A(H4AA,H4AB,H4AC), C12(H12A,H12B,H12C),
  C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.46379(2) 0.31236(2) 0.60079(2) 0.04451(11) Uani 1 1 d . . . . .
Cl00 Cl 0.67652(17) 0.4486(2) 0.2265(3) 0.192(2) Uani 1 1 d . . . . .
O003 O 0.7287(2) 0.4477(3) 0.5751(3) 0.0749(10) Uani 1 1 d . . . . .
O004 O 0.78102(17) 0.5109(2) 0.4497(2) 0.0485(11) Uani 1 1 d . . . . .
O005 O 0.73710(18) 0.2943(2) 0.6004(2) 0.0492(11) Uani 1 1 d . . . . .
O006 O 0.8172(2) 0.3575(3) 0.4897(3) 0.0848(12) Uani 1 1 d . . . . .
N2 N 0.6071(2) 0.6413(3) 0.3864(3) 0.0435(13) Uani 1 1 d . . . . .
N1 N 0.5397(2) 0.2669(3) 0.6046(3) 0.0507(14) Uani 1 1 d . . . . .
N009 N 0.6620(2) 0.6554(3) 0.4087(3) 0.0496(14) Uani 1 1 d . . . . .
N3 N 0.4608(2) 0.3742(3) 0.5149(3) 0.0447(13) Uani 1 1 d . . . . .
N00B N 0.6880(2) 0.6097(3) 0.3783(3) 0.0497(14) Uani 1 1 d . . . . .
N00C N 0.6168(2) 0.2286(3) 0.5933(3) 0.0501(14) Uani 1 1 d . . . . .
N00D N 0.5742(2) 0.2711(3) 0.5650(3) 0.0505(14) Uani 1 1 d . . . . .
N4 N 0.4194(2) 0.2375(3) 0.5295(3) 0.0596(16) Uani 1 1 d D . . . .
C01V C 0.4343(3) 0.2252(4) 0.4693(3) 0.080(3) Uani 1 1 d DG . . C .
H01V H 0.4675 0.2456 0.4621 0.096 Uiso 0.5 1 calc R . P A 1
H01A H 0.4591 0.2555 0.4555 0.096 Uiso 0.5 1 calc R . P B 2
C1A C 0.4005(5) 0.1830(6) 0.4196(4) 0.097(3) Uani 0.5 1 d DG . P C 1
H1A H 0.4107 0.1746 0.3784 0.117 Uiso 0.5 1 calc R . P C 1
C1B C 0.3519(5) 0.1532(7) 0.4301(7) 0.097(3) Uani 0.5 1 d DG . P C 1
H1B H 0.3288 0.1244 0.3961 0.117 Uiso 0.5 1 calc R . P C 1
C9B C 0.3370(5) 0.1655(7) 0.4902(8) 0.097(3) Uani 0.5 1 d DG . P C 1
H9B H 0.3038 0.1452 0.4974 0.117 Uiso 0.5 1 calc R . P C 1
C9 C 0.3708(4) 0.2077(5) 0.5399(5) 0.097(3) Uani 0.5 1 d DG . P C 1
H9 H 0.3606 0.2161 0.5811 0.117 Uiso 0.5 1 calc R . P C 1
C00F C 0.7252(2) 0.4629(3) 0.6908(3) 0.0447(16) Uani 1 1 d . . . . .
C00G C 0.7217(3) 0.2256(3) 0.6058(4) 0.0559(18) Uani 1 1 d . . . . .
H00A H 0.7228 0.2153 0.6539 0.067 Uiso 1 1 calc R . . . .
H00B H 0.7494 0.1961 0.5924 0.067 Uiso 1 1 calc R . . . .
C1 C 0.4713(3) 0.2523(3) 0.6821(3) 0.0510(17) Uani 1 1 d . . . . .
C00I C 0.5096(3) 0.4423(4) 0.4512(4) 0.0562(18) Uani 1 1 d . . . . .
H00I H 0.5445 0.4615 0.4476 0.067 Uiso 1 1 calc R . . . .
C00J C 0.7304(3) 0.4897(4) 0.6289(3) 0.0474(16) Uani 1 1 d . . . . .
C00K C 0.7287(2) 0.5059(4) 0.7449(4) 0.0524(18) Uani 1 1 d . . . . .
H00K H 0.7257 0.4882 0.7872 0.063 Uiso 1 1 calc R . . . .
C2 C 0.4975(3) 0.6155(3) 0.3315(3) 0.0454(16) Uani 1 1 d . . . . .
C00M C 0.6619(3) 0.2140(4) 0.5592(4) 0.0571(18) Uani 1 1 d . . . . .
H00C H 0.6558 0.2427 0.5180 0.068 Uiso 1 1 calc R . . . .
H00D H 0.6584 0.1670 0.5437 0.068 Uiso 1 1 calc R . . . .
C00N C 0.9157(3) 0.3898(3) 0.5006(4) 0.0494(17) Uani 1 1 d . . . . .
C00O C 0.8813(3) 0.5046(3) 0.5139(3) 0.0460(16) Uani 1 1 d . . . . .
C00P C 0.9245(3) 0.5236(3) 0.5713(4) 0.0509(17) Uani 1 1 d . . . . .
H00P H 0.9625 0.5083 0.5758 0.061 Uiso 1 1 calc R . . . .
C00Q C 0.4599(3) 0.4528(4) 0.4010(4) 0.0578(19) Uani 1 1 d . . . . .
H00Q H 0.4595 0.4795 0.3622 0.069 Uiso 1 1 calc R . . . .
C00R C 0.8953(3) 0.4546(3) 0.4645(4) 0.0534(18) Uani 1 1 d . . . . .
H00E H 0.8605 0.4466 0.4256 0.064 Uiso 1 1 calc R . . . .
H00F H 0.9256 0.4731 0.4457 0.064 Uiso 1 1 calc R . . . .
C00S C 0.7780(3) 0.3548(3) 0.7038(3) 0.0468(16) Uani 1 1 d . . . . .
C00T C 0.5097(3) 0.4039(3) 0.5075(4) 0.0515(17) Uani 1 1 d . . . . .
H00T H 0.5449 0.3977 0.5424 0.062 Uiso 1 1 calc R . . . .
C00U C 0.7432(3) 0.5977(4) 0.6775(4) 0.0545(18) Uani 1 1 d . . . . .
H00U H 0.7501 0.6439 0.6730 0.065 Uiso 1 1 calc R . . . .
C00V C 0.8253(3) 0.5279(3) 0.5060(3) 0.0448(15) Uani 1 1 d . . . . .
C00W C 0.7402(3) 0.5575(4) 0.6225(3) 0.0484(16) Uani 1 1 d . . . . .
C00X C 0.7212(3) 0.3876(3) 0.6990(4) 0.0517(17) Uani 1 1 d . . . . .
H00G H 0.7097 0.3778 0.7411 0.062 Uiso 1 1 calc R . . . .
H00H H 0.6913 0.3693 0.6592 0.062 Uiso 1 1 calc R . . . .
C00Y C 0.7500(2) 0.6154(4) 0.3871(4) 0.0527(18) Uani 1 1 d . . . . .
H00J H 0.7680 0.6397 0.4303 0.063 Uiso 1 1 calc R . . . .
H00L H 0.7563 0.6418 0.3487 0.063 Uiso 1 1 calc R . . . .
C00Z C 0.8795(3) 0.3421(4) 0.7649(4) 0.0562(18) Uani 1 1 d . . . . .
C010 C 0.7853(3) 0.3129(3) 0.6520(4) 0.0468(16) Uani 1 1 d . . . . .
C011 C 0.8398(3) 0.2914(3) 0.6516(4) 0.0471(16) Uani 1 1 d . . . . .
C012 C 0.8256(3) 0.3686(4) 0.7597(4) 0.0534(17) Uani 1 1 d . . . . .
H012 H 0.8209 0.3970 0.7951 0.064 Uiso 1 1 calc R . . . .
C013 C 0.8859(3) 0.3062(3) 0.7090(4) 0.0571(19) Uani 1 1 d . . . . .
H013 H 0.9232 0.2909 0.7098 0.069 Uiso 1 1 calc R . . . .
C014 C 0.8501(3) 0.2546(4) 0.5905(4) 0.0590(19) Uani 1 1 d . . . . .
H01B H 0.8133 0.2498 0.5539 0.071 Uiso 1 1 calc R . . . .
H01C H 0.8653 0.2095 0.6049 0.071 Uiso 1 1 calc R . . . .
C015 C 0.8757(3) 0.3453(4) 0.5174(4) 0.0537(18) Uani 1 1 d . . . . .
C016 C 0.5359(3) 0.5724(3) 0.3096(3) 0.0472(16) Uani 1 1 d . . . . .
C017 C 0.9524(3) 0.2809(5) 0.5880(4) 0.0734(11) Uani 1 1 d . . . . .
H017 H 0.9652 0.2449 0.6190 0.088 Uiso 1 1 calc R . . . .
C018 C 0.9153(3) 0.5637(4) 0.6222(4) 0.0546(17) Uani 1 1 d . . . . .
C019 C 0.7368(3) 0.5752(4) 0.7399(4) 0.0526(17) Uani 1 1 d . . . . .
C01A C 0.9927(3) 0.3206(4) 0.5682(5) 0.0734(11) Uani 1 1 d D . . . .
C01B C 0.5228(3) 0.2121(4) 0.7004(4) 0.062(2) Uani 1 1 d . . . . .
C01C C 0.5968(3) 0.5902(3) 0.3407(4) 0.0498(17) Uani 1 1 d . . . . .
C01D C 0.8134(3) 0.5646(3) 0.5589(3) 0.0464(16) Uani 1 1 d . . . . .
C01E C 0.9736(3) 0.3737(4) 0.5264(4) 0.0734(11) Uani 1 1 d . . . . .
H01E H 1.0011 0.4012 0.5142 0.088 Uiso 1 1 calc R . . . .
C01F C 0.7787(3) 0.5492(4) 0.3894(4) 0.0566(19) Uani 1 1 d . . . . .
H01D H 0.7579 0.5231 0.3485 0.068 Uiso 1 1 calc R . . . .
H01F H 0.8185 0.5564 0.3868 0.068 Uiso 1 1 calc R . . . .
C01G C 0.8938(3) 0.2941(4) 0.5626(4) 0.0555(19) Uani 1 1 d . . . . .
C01H C 0.7527(3) 0.5822(4) 0.5585(4) 0.0575(19) Uani 1 1 d . . . . .
H01G H 0.7477 0.6312 0.5552 0.069 Uiso 1 1 calc R . . . .
H01H H 0.7252 0.5620 0.5177 0.069 Uiso 1 1 calc R . . . .
C01I C 0.4584(3) 0.5118(4) 0.2345(4) 0.0599(19) Uani 1 1 d . . . . .
H01I H 0.4449 0.4771 0.2021 0.072 Uiso 1 1 calc R . . . .
C01J C 0.4117(3) 0.3861(4) 0.4640(3) 0.0543(18) Uani 1 1 d . . . . .
H01J H 0.3769 0.3672 0.4681 0.065 Uiso 1 1 calc R . . . .
C01K C 0.4095(3) 0.4237(4) 0.4073(4) 0.0587(19) Uani 1 1 d . . . . .
H01K H 0.3741 0.4299 0.3727 0.070 Uiso 1 1 calc R . . . .
C01L C 0.4395(3) 0.6036(4) 0.3012(3) 0.0514(17) Uani 1 1 d . . . . .
H01L H 0.4119 0.6312 0.3133 0.062 Uiso 1 1 calc R . . . .
C01M C 0.4205(3) 0.5532(4) 0.2542(3) 0.0579(19) Uani 1 1 d . . . . .
H01M H 0.3803 0.5468 0.2349 0.069 Uiso 1 1 calc R . . . .
C01N C 0.4348(3) 0.2444(4) 0.7241(4) 0.065(2) Uani 1 1 d . . . . .
H01N H 0.4001 0.2695 0.7144 0.078 Uiso 1 1 calc R . . . .
C01O C 0.5165(3) 0.5223(4) 0.2633(4) 0.062(2) Uani 1 1 d . . . . .
H01O H 0.5434 0.4943 0.2508 0.074 Uiso 1 1 calc R . . . .
C01P C 0.6496(3) 0.5689(4) 0.3367(4) 0.0563(18) Uani 1 1 d . . . . .
H01P H 0.6574 0.5330 0.3102 0.068 Uiso 1 1 calc R . . . .
C13 C 0.6724(3) 0.4376(4) 0.5300(4) 0.0749(10) Uani 1 1 d . . . . .
H13A H 0.6529 0.4806 0.5148 0.090 Uiso 1 1 calc R . . . .
H13B H 0.6485 0.4106 0.5522 0.090 Uiso 1 1 calc R . . . .
C01R C 0.8586(3) 0.5825(4) 0.6151(4) 0.0570(18) Uani 1 1 d . . . . .
H01R H 0.8506 0.6087 0.6503 0.068 Uiso 1 1 calc R . . . .
C01S C 0.5591(3) 0.2228(4) 0.6567(4) 0.0586(19) Uani 1 1 d . . . . .
C01U C 0.6102(3) 0.1982(4) 0.6479(4) 0.065(2) Uani 1 1 d . . . . .
H01U H 0.6351 0.1661 0.6756 0.077 Uiso 1 1 calc R . . . .
C01W C 0.7422(4) 0.6200(5) 0.8021(5) 0.078(3) Uani 1 1 d . . . . .
C1AA C 1.0557(6) 0.2950(7) 0.5912(8) 0.0734(11) Uani 0.45 1 d D . P D 2
C01Y C 0.5338(4) 0.1691(4) 0.7552(5) 0.083(3) Uani 1 1 d . . . . .
H01Y H 0.5677 0.1427 0.7659 0.100 Uiso 1 1 calc R . . . .
C01Z C 0.9291(4) 0.3517(6) 0.8294(5) 0.1040(17) Uani 1 1 d . . . . .
C021 C 0.4476(4) 0.2016(5) 0.7785(5) 0.080(3) Uani 1 1 d . . . . .
H021 H 0.4219 0.1978 0.8060 0.096 Uiso 1 1 calc R . . . .
C022 C 0.9214(4) 0.3012(5) 0.8809(5) 0.1040(17) Uani 1 1 d . . . . .
H02A H 0.8827 0.3055 0.8865 0.156 Uiso 1 1 calc GR . . . .
H02B H 0.9501 0.3091 0.9251 0.156 Uiso 1 1 calc GR . . . .
H02C H 0.9265 0.2563 0.8646 0.156 Uiso 1 1 calc GR . . . .
C023 C 0.9645(4) 0.5822(4) 0.6841(4) 0.0879(19) Uani 1 1 d D . . . .
C024 C 0.4969(4) 0.1638(5) 0.7944(5) 0.092(3) Uani 1 1 d . . . . .
H024 H 0.5051 0.1342 0.8325 0.110 Uiso 1 1 calc R . . . .
C025 C 0.9880(4) 0.3407(6) 0.8186(5) 0.1040(17) Uani 1 1 d . . . . .
H02D H 0.9913 0.2944 0.8047 0.156 Uiso 1 1 calc GR . . . .
H02E H 1.0180 0.3499 0.8615 0.156 Uiso 1 1 calc GR . . . .
H02F H 0.9928 0.3708 0.7825 0.156 Uiso 1 1 calc GR . . . .
C026 C 0.6916(5) 0.6093(6) 0.8318(6) 0.121(4) Uani 1 1 d . . . . .
H02G H 0.6945 0.6404 0.8698 0.182 Uiso 1 1 calc GR . . . .
H02H H 0.6923 0.5634 0.8486 0.182 Uiso 1 1 calc GR . . . .
H02I H 0.6554 0.6170 0.7959 0.182 Uiso 1 1 calc GR . . . .
C027 C 0.7428(6) 0.6921(5) 0.7857(6) 0.126(4) Uani 1 1 d . . . . .
H02J H 0.7086 0.7030 0.7479 0.189 Uiso 1 1 calc GR . . . .
H02K H 0.7775 0.7025 0.7719 0.189 Uiso 1 1 calc GR . . . .
H02L H 0.7426 0.7185 0.8263 0.189 Uiso 1 1 calc GR . . . .
C028 C 0.7948(4) 0.3438(4) 0.4133(5) 0.0848(12) Uani 1 1 d D . . . .
H02M H 0.7661 0.3780 0.3911 0.102 Uiso 1 1 calc R . . . .
H02N H 0.8269 0.3456 0.3921 0.102 Uiso 1 1 calc R . . . .
C19 C 0.4133(9) 0.1683(10) 0.4277(12) 0.097(3) Uani 0.5 1 d D . P C 2
H19 H 0.4289 0.1580 0.3909 0.117 Uiso 0.5 1 calc R . P C 2
C02B C 0.7977(5) 0.6048(7) 0.8566(6) 0.149(5) Uani 1 1 d . . . . .
H02O H 0.8006 0.6330 0.8969 0.223 Uiso 1 1 calc GR . . . .
H02P H 0.8303 0.6138 0.8384 0.223 Uiso 1 1 calc GR . . . .
H02Q H 0.7981 0.5578 0.8698 0.223 Uiso 1 1 calc GR . . . .
C02C C 0.7677(4) 0.2763(4) 0.4030(4) 0.0848(12) Uani 1 1 d D . . . .
H02R H 0.7361 0.2732 0.4250 0.102 Uiso 1 1 calc R . . . .
H02S H 0.7964 0.2411 0.4222 0.102 Uiso 1 1 calc R . . . .
C20 C 0.3731(8) 0.1298(11) 0.4387(11) 0.097(3) Uani 0.5 1 d D . P C 2
H20 H 0.3564 0.0950 0.4077 0.117 Uiso 0.5 1 calc R . P C 2
C02F C 0.9284(4) 0.4222(6) 0.8590(5) 0.1040(17) Uani 1 1 d . . . . .
H02T H 0.9312 0.4553 0.8245 0.156 Uiso 1 1 calc GR . . . .
H02U H 0.9611 0.4274 0.9001 0.156 Uiso 1 1 calc GR . . . .
H02V H 0.8924 0.4289 0.8711 0.156 Uiso 1 1 calc GR . . . .
C3 C 1.0755(7) 0.3173(8) 0.6666(8) 0.0734(11) Uani 0.45 1 d D . P D 2
H3A H 1.0516 0.2957 0.6920 0.110 Uiso 0.45 1 calc GR . P D 2
H3B H 1.0717 0.3658 0.6691 0.110 Uiso 0.45 1 calc GR . P D 2
H3C H 1.1158 0.3046 0.6868 0.110 Uiso 0.45 1 calc GR . P D 2
C4 C 1.0095(8) 0.5254(10) 0.7049(13) 0.0879(19) Uani 0.45 1 d D . P E 2
H4A H 1.0355 0.5270 0.6757 0.132 Uiso 0.45 1 calc GR . P E 2
H4B H 0.9897 0.4823 0.6992 0.132 Uiso 0.45 1 calc GR . P E 2
H4C H 1.0318 0.5311 0.7531 0.132 Uiso 0.45 1 calc GR . P E 2
C0 C 1.0621(7) 0.2185(6) 0.5888(10) 0.0734(11) Uani 0.45 1 d D . P D 2
H0A H 1.0987 0.2049 0.6211 0.110 Uiso 0.45 1 calc GR . P D 2
H0B H 1.0613 0.2048 0.5422 0.110 Uiso 0.45 1 calc GR . P D 2
H0C H 1.0302 0.1971 0.6016 0.110 Uiso 0.45 1 calc GR . P D 2
C02K C 0.7441(3) 0.2698(5) 0.3237(4) 0.0848(12) Uani 1 1 d D . . . .
H02W H 0.7690 0.2398 0.3067 0.127 Uiso 1 1 calc GR . . . .
H02X H 0.7435 0.3138 0.3025 0.127 Uiso 1 1 calc GR . . . .
H02Y H 0.7049 0.2516 0.3117 0.127 Uiso 1 1 calc GR . . . .
C0AA C 1.0908(8) 0.3302(8) 0.5494(9) 0.0734(11) Uani 0.45 1 d D . P D 2
H0AA H 1.0848 0.3784 0.5504 0.110 Uiso 0.45 1 calc GR . P D 2
H0AB H 1.0784 0.3144 0.5018 0.110 Uiso 0.45 1 calc GR . P D 2
H0AC H 1.1318 0.3202 0.5694 0.110 Uiso 0.45 1 calc GR . P D 2
C10 C 0.9938(9) 0.6464(9) 0.6686(12) 0.0879(19) Uani 0.45 1 d D . P E 2
H10A H 1.0326 0.6497 0.7005 0.132 Uiso 0.45 1 calc GR . P E 2
H10B H 0.9711 0.6853 0.6744 0.132 Uiso 0.45 1 calc GR . P E 2
H10C H 0.9964 0.6449 0.6213 0.132 Uiso 0.45 1 calc GR . P E 2
C4B C 0.9419(9) 0.5916(12) 0.7475(9) 0.0879(19) Uani 0.45 1 d D . P E 2
H4BA H 0.9221 0.5509 0.7551 0.132 Uiso 0.45 1 calc GR . P E 2
H4BB H 0.9149 0.6292 0.7395 0.132 Uiso 0.45 1 calc GR . P E 2
H4BC H 0.9743 0.6007 0.7881 0.132 Uiso 0.45 1 calc GR . P E 2
C5 C 1.0722(6) 0.2518(6) 0.6488(8) 0.0734(11) Uani 0.55 1 d D . P D 1
H5A H 1.0613 0.2617 0.6907 0.110 Uiso 0.55 1 calc GR . P D 1
H5B H 1.1134 0.2412 0.6609 0.110 Uiso 0.55 1 calc GR . P D 1
H5C H 1.0499 0.2135 0.6253 0.110 Uiso 0.55 1 calc GR . P D 1
C6 C 1.0864(5) 0.3735(6) 0.6428(7) 0.0734(11) Uani 0.55 1 d D . P D 1
H6A H 1.0810 0.4131 0.6135 0.110 Uiso 0.55 1 calc GR . P D 1
H6B H 1.1276 0.3654 0.6632 0.110 Uiso 0.55 1 calc GR . P D 1
H6C H 1.0680 0.3805 0.6795 0.110 Uiso 0.55 1 calc GR . P D 1
C7 C 1.0595(5) 0.3138(6) 0.6002(7) 0.0734(11) Uani 0.55 1 d D . P D 1
C8 C 1.0859(7) 0.2990(7) 0.5398(7) 0.0734(11) Uani 0.55 1 d D . P D 1
H8A H 1.0679 0.2589 0.5153 0.110 Uiso 0.55 1 calc GR . P D 1
H8B H 1.1274 0.2919 0.5582 0.110 Uiso 0.55 1 calc GR . P D 1
H8C H 1.0788 0.3369 0.5080 0.110 Uiso 0.55 1 calc GR . P D 1
C11 C 1.0115(6) 0.6211(9) 0.6585(9) 0.0879(19) Uani 0.55 1 d D . P E 1
H11A H 1.0430 0.6350 0.6982 0.132 Uiso 0.55 1 calc GR . P E 1
H11B H 0.9940 0.6605 0.6322 0.132 Uiso 0.55 1 calc GR . P E 1
H11C H 1.0267 0.5918 0.6291 0.132 Uiso 0.55 1 calc GR . P E 1
C4A C 0.9483(7) 0.6310(9) 0.7337(8) 0.0879(19) Uani 0.55 1 d D . P E 1
H4AA H 0.9269 0.6072 0.7608 0.132 Uiso 0.55 1 calc GR . P E 1
H4AB H 0.9242 0.6666 0.7074 0.132 Uiso 0.55 1 calc GR . P E 1
H4AC H 0.9833 0.6502 0.7645 0.132 Uiso 0.55 1 calc GR . P E 1
C12 C 0.9942(7) 0.5180(8) 0.7192(10) 0.0879(19) Uani 0.55 1 d D . P E 1
H12A H 1.0121 0.4947 0.6881 0.132 Uiso 0.55 1 calc GR . P E 1
H12B H 0.9655 0.4889 0.7301 0.132 Uiso 0.55 1 calc GR . P E 1
H12C H 1.0238 0.5298 0.7617 0.132 Uiso 0.55 1 calc GR . P E 1
C17 C 0.6844(3) 0.4003(4) 0.4701(4) 0.0749(10) Uani 1 1 d D . . . .
H17A H 0.7125 0.4262 0.4533 0.090 Uiso 1 1 calc R . . . .
H17B H 0.7024 0.3569 0.4871 0.090 Uiso 1 1 calc R . . . .
C18 C 0.6332(3) 0.3881(4) 0.4124(4) 0.0749(10) Uani 1 1 d D . . . .
H18A H 0.6435 0.3599 0.3783 0.112 Uiso 1 1 calc GR . . . .
H18B H 0.6179 0.4307 0.3913 0.112 Uiso 1 1 calc GR . . . .
H18C H 0.6039 0.3655 0.4291 0.112 Uiso 1 1 calc GR . . . .
C9A C 0.3560(8) 0.1415(10) 0.4966(11) 0.097(3) Uani 0.5 1 d D . P C 2
H9A H 0.3299 0.1121 0.5092 0.117 Uiso 0.5 1 calc R . P C 2
C1C C 0.3774(9) 0.1974(10) 0.5367(13) 0.097(3) Uani 0.5 1 d D . P C 2
H1C H 0.3607 0.2079 0.5725 0.117 Uiso 0.5 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.033(5) 3_666 ?
Ir1 N1 2.035(5) . ?
Ir1 N3 2.124(5) . ?
Ir1 N4 2.150(5) . ?
Ir1 C1 2.009(6) . ?
Ir1 C2 2.032(7) 3_666 ?
O003 C00J 1.370(8) . ?
O003 C13 1.424(9) . ?
O004 C00V 1.369(8) . ?
O004 C01F 1.432(8) . ?
O005 C00G 1.440(8) . ?
O005 C010 1.382(8) . ?
O006 C015 1.390(8) . ?
O006 C028 1.514(10) . ?
N2 Ir1 2.033(5) 3_666 ?
N2 N009 1.308(7) . ?
N2 C01C 1.357(8) . ?
N1 N00D 1.314(7) . ?
N1 C01S 1.356(8) . ?
N009 N00B 1.354(7) . ?
N3 C00T 1.372(8) . ?
N3 C01J 1.357(8) . ?
N00B C00Y 1.466(7) . ?
N00B C01P 1.341(9) . ?
N00C N00D 1.336(7) . ?
N00C C00M 1.480(8) . ?
N00C C01U 1.314(9) . ?
N4 C01V 1.3900 . ?
N4 C9 1.3900 . ?
N4 C1C 1.337(14) . ?
C01V H01V 0.9500 . ?
C01V H01A 0.9500 . ?
C01V C1A 1.3900 . ?
C01V C19 1.423(15) . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C9 1.3900 . ?
C9 H9 0.9500 . ?
C00F C00J 1.404(9) . ?
C00F C00K 1.380(9) . ?
C00F C00X 1.525(9) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00G C00M 1.506(9) . ?
C1 C01B 1.443(10) . ?
C1 C01N 1.401(9) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.355(9) . ?
C00I C00T 1.375(9) . ?
C00J C00W 1.393(9) . ?
C00K H00K 0.9500 . ?
C00K C019 1.412(10) . ?
C2 Ir1 2.032(7) 3_666 ?
C2 C016 1.430(9) . ?
C2 C01L 1.385(9) . ?
C00M H00C 0.9900 . ?
C00M H00D 0.9900 . ?
C00N C00R 1.506(9) . ?
C00N C015 1.427(9) . ?
C00N C01E 1.389(9) . ?
C00O C00P 1.380(9) . ?
C00O C00R 1.522(9) . ?
C00O C00V 1.401(8) . ?
C00P H00P 0.9500 . ?
C00P C018 1.376(9) . ?
C00Q H00Q 0.9500 . ?
C00Q C01K 1.393(10) . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00S C00X 1.504(8) . ?
C00S C010 1.394(9) . ?
C00S C012 1.397(9) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00W 1.363(9) . ?
C00U C019 1.393(10) . ?
C00V C01D 1.397(9) . ?
C00W C01H 1.500(9) . ?
C00X H00G 0.9900 . ?
C00X H00H 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Y H00L 0.9900 . ?
C00Y C01F 1.494(9) . ?
C00Z C012 1.385(9) . ?
C00Z C013 1.390(10) . ?
C00Z C01Z 1.517(11) . ?
C010 C011 1.391(9) . ?
C011 C013 1.397(10) . ?
C011 C014 1.522(9) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H01B 0.9900 . ?
C014 H01C 0.9900 . ?
C014 C01G 1.553(9) . ?
C015 C01G 1.364(10) . ?
C016 C01C 1.476(9) . ?
C016 C01O 1.363(10) . ?
C017 H017 0.9500 . ?
C017 C01A 1.405(10) . ?
C017 C01G 1.389(9) . ?
C018 C01R 1.391(9) . ?
C018 C023 1.512(11) . ?
C019 C01W 1.525(10) . ?
C01A C01E 1.358(10) . ?
C01A C1AA 1.552(15) . ?
C01A C7 1.570(13) . ?
C01B C01S 1.433(10) . ?
C01B C01Y 1.371(10) . ?
C01C C01P 1.372(9) . ?
C01D C01H 1.509(8) . ?
C01D C01R 1.386(9) . ?
C01E H01E 0.9500 . ?
C01F H01D 0.9900 . ?
C01F H01F 0.9900 . ?
C01H H01G 0.9900 . ?
C01H H01H 0.9900 . ?
C01I H01I 0.9500 . ?
C01I C01M 1.378(10) . ?
C01I C01O 1.379(9) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.363(9) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01M 1.377(10) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C021 1.364(10) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C17 1.522(10) . ?
C01R H01R 0.9500 . ?
C01S C01U 1.388(10) . ?
C01U H01U 0.9500 . ?
C01W C026 1.525(11) . ?
C01W C027 1.485(13) . ?
C01W C02B 1.509(13) . ?
C1AA C3 1.534(14) . ?
C1AA C0 1.546(13) . ?
C1AA C0AA 1.532(13) . ?
C01Y H01Y 0.9500 . ?
C01Y C024 1.359(12) . ?
C01Z C022 1.502(14) . ?
C01Z C025 1.520(13) . ?
C01Z C02F 1.539(14) . ?
C021 H021 0.9500 . ?
C021 C024 1.373(12) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 C4 1.550(14) . ?
C023 C10 1.544(14) . ?
C023 C4B 1.547(13) . ?
C023 C11 1.584(12) . ?
C023 C4A 1.532(12) . ?
C023 C12 1.546(13) . ?
C024 H024 0.9500 . ?
C025 H02D 0.9800 . ?
C025 H02E 0.9800 . ?
C025 H02F 0.9800 . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C027 H02J 0.9800 . ?
C027 H02K 0.9800 . ?
C027 H02L 0.9800 . ?
C028 H02M 0.9900 . ?
C028 H02N 0.9900 . ?
C028 C02C 1.494(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.31(2) . ?
C02B H02O 0.9800 . ?
C02B H02P 0.9800 . ?
C02B H02Q 0.9800 . ?
C02C H02R 0.9900 . ?
C02C H02S 0.9900 . ?
C02C C02K 1.554(10) . ?
C20 H20 0.9500 . ?
C20 C9A 1.373(16) . ?
C02F H02T 0.9800 . ?
C02F H02U 0.9800 . ?
C02F H02V 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C02K H02W 0.9800 . ?
C02K H02X 0.9800 . ?
C02K H02Y 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C7 1.564(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.511(12) . ?
C7 C8 1.562(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.465(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C1C 1.396(16) . ?
C1C H1C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N1 170.8(2) 3_666 . ?
N2 Ir1 N3 90.30(19) 3_666 . ?
N2 Ir1 N4 97.2(2) 3_666 . ?
N1 Ir1 N3 96.4(2) . . ?
N1 Ir1 N4 89.2(2) . . ?
N3 Ir1 N4 87.8(2) . . ?
C1 Ir1 N2 93.0(2) . 3_666 ?
C1 Ir1 N1 80.2(2) . . ?
C1 Ir1 N3 176.6(2) . . ?
C1 Ir1 N4 92.6(3) . . ?
C1 Ir1 C2 87.4(3) . 3_666 ?
C2 Ir1 N2 80.4(2) 3_666 3_666 ?
C2 Ir1 N1 93.1(2) 3_666 . ?
C2 Ir1 N3 92.3(2) 3_666 . ?
C2 Ir1 N4 177.6(2) 3_666 . ?
C00J O003 C13 114.0(5) . . ?
C00V O004 C01F 114.2(5) . . ?
C010 O005 C00G 112.5(5) . . ?
C015 O006 C028 114.2(5) . . ?
N009 N2 Ir1 132.1(5) . 3_666 ?
N009 N2 C01C 111.8(5) . . ?
C01C N2 Ir1 115.8(4) . 3_666 ?
N00D N1 Ir1 132.2(4) . . ?
N00D N1 C01S 112.3(5) . . ?
C01S N1 Ir1 115.5(4) . . ?
N2 N009 N00B 104.7(5) . . ?
C00T N3 Ir1 121.0(4) . . ?
C01J N3 Ir1 123.1(4) . . ?
C01J N3 C00T 116.0(6) . . ?
N009 N00B C00Y 118.9(5) . . ?
C01P N00B N009 111.8(5) . . ?
C01P N00B C00Y 128.8(6) . . ?
N00D N00C C00M 120.5(6) . . ?
C01U N00C N00D 113.3(5) . . ?
C01U N00C C00M 125.9(6) . . ?
N1 N00D N00C 104.1(5) . . ?
C01V N4 Ir1 120.7(4) . . ?
C01V N4 C9 120.0 . . ?
C9 N4 Ir1 118.8(3) . . ?
C1C N4 Ir1 126.7(10) . . ?
C1C N4 C01V 112.6(11) . . ?
N4 C01V H01V 120.0 . . ?
N4 C01V H01A 119.1 . . ?
N4 C01V C19 121.7(12) . . ?
C1A C01V N4 120.0 . . ?
C1A C01V H01V 120.0 . . ?
C19 C01V H01A 119.1 . . ?
C01V C1A H1A 120.0 . . ?
C1B C1A C01V 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1A C1B C9B 120.0 . . ?
C9B C1B H1B 120.0 . . ?
C1B C9B H9B 120.0 . . ?
C9 C9B C1B 120.0 . . ?
C9 C9B H9B 120.0 . . ?
N4 C9 H9 120.0 . . ?
C9B C9 N4 120.0 . . ?
C9B C9 H9 120.0 . . ?
C00J C00F C00X 120.1(6) . . ?
C00K C00F C00J 118.1(6) . . ?
C00K C00F C00X 121.6(6) . . ?
O005 C00G H00A 109.9 . . ?
O005 C00G H00B 109.9 . . ?
O005 C00G C00M 108.9(6) . . ?
H00A C00G H00B 108.3 . . ?
C00M C00G H00A 109.9 . . ?
C00M C00G H00B 109.9 . . ?
C01B C1 Ir1 114.7(5) . . ?
C01N C1 Ir1 129.9(6) . . ?
C01N C1 C01B 115.4(6) . . ?
C00Q C00I H00I 119.9 . . ?
C00Q C00I C00T 120.3(7) . . ?
C00T C00I H00I 119.9 . . ?
O003 C00J C00F 119.2(6) . . ?
O003 C00J C00W 119.5(6) . . ?
C00W C00J C00F 121.2(6) . . ?
C00F C00K H00K 118.8 . . ?
C00F C00K C019 122.5(7) . . ?
C019 C00K H00K 118.8 . . ?
C016 C2 Ir1 115.1(5) . 3_666 ?
C01L C2 Ir1 129.6(5) . 3_666 ?
C01L C2 C016 115.2(6) . . ?
N00C C00M C00G 112.4(6) . . ?
N00C C00M H00C 109.1 . . ?
N00C C00M H00D 109.1 . . ?
C00G C00M H00C 109.1 . . ?
C00G C00M H00D 109.1 . . ?
H00C C00M H00D 107.9 . . ?
C015 C00N C00R 120.3(6) . . ?
C01E C00N C00R 122.7(6) . . ?
C01E C00N C015 116.5(6) . . ?
C00P C00O C00R 118.8(5) . . ?
C00P C00O C00V 118.8(6) . . ?
C00V C00O C00R 122.2(6) . . ?
C00O C00P H00P 118.3 . . ?
C018 C00P C00O 123.4(6) . . ?
C018 C00P H00P 118.3 . . ?
C00I C00Q H00Q 120.7 . . ?
C00I C00Q C01K 118.7(7) . . ?
C01K C00Q H00Q 120.7 . . ?
C00N C00R C00O 110.6(5) . . ?
C00N C00R H00E 109.5 . . ?
C00N C00R H00F 109.5 . . ?
C00O C00R H00E 109.5 . . ?
C00O C00R H00F 109.5 . . ?
H00E C00R H00F 108.1 . . ?
C010 C00S C00X 121.7(6) . . ?
C010 C00S C012 118.6(6) . . ?
C012 C00S C00X 119.7(6) . . ?
N3 C00T C00I 122.3(6) . . ?
N3 C00T H00T 118.8 . . ?
C00I C00T H00T 118.8 . . ?
C00W C00U H00U 118.0 . . ?
C00W C00U C019 124.0(7) . . ?
C019 C00U H00U 118.0 . . ?
O004 C00V C00O 121.1(6) . . ?
O004 C00V C01D 119.2(5) . . ?
C01D C00V C00O 119.5(6) . . ?
C00J C00W C01H 119.0(6) . . ?
C00U C00W C00J 118.2(6) . . ?
C00U C00W C01H 122.5(7) . . ?
C00F C00X H00G 109.5 . . ?
C00F C00X H00H 109.5 . . ?
C00S C00X C00F 110.8(5) . . ?
C00S C00X H00G 109.5 . . ?
C00S C00X H00H 109.5 . . ?
H00G C00X H00H 108.1 . . ?
N00B C00Y H00J 109.0 . . ?
N00B C00Y H00L 109.0 . . ?
N00B C00Y C01F 112.8(5) . . ?
H00J C00Y H00L 107.8 . . ?
C01F C00Y H00J 109.0 . . ?
C01F C00Y H00L 109.0 . . ?
C012 C00Z C013 117.2(7) . . ?
C012 C00Z C01Z 121.1(8) . . ?
C013 C00Z C01Z 121.7(7) . . ?
O005 C010 C00S 118.3(5) . . ?
O005 C010 C011 120.7(6) . . ?
C011 C010 C00S 121.0(6) . . ?
C010 C011 C013 117.6(6) . . ?
C010 C011 C014 122.1(6) . . ?
C013 C011 C014 120.3(6) . . ?
C00S C012 H012 119.0 . . ?
C00Z C012 C00S 122.0(7) . . ?
C00Z C012 H012 119.0 . . ?
C00Z C013 C011 122.9(6) . . ?
C00Z C013 H013 118.6 . . ?
C011 C013 H013 118.6 . . ?
C011 C014 H01B 109.7 . . ?
C011 C014 H01C 109.7 . . ?
C011 C014 C01G 109.7(6) . . ?
H01B C014 H01C 108.2 . . ?
C01G C014 H01B 109.7 . . ?
C01G C014 H01C 109.7 . . ?
O006 C015 C00N 118.5(7) . . ?
C01G C015 O006 120.1(7) . . ?
C01G C015 C00N 121.3(6) . . ?
C2 C016 C01C 112.4(6) . . ?
C01O C016 C2 122.1(6) . . ?
C01O C016 C01C 125.5(6) . . ?
C01A C017 H017 119.8 . . ?
C01G C017 H017 119.8 . . ?
C01G C017 C01A 120.3(7) . . ?
C00P C018 C01R 116.4(6) . . ?
C00P C018 C023 120.7(6) . . ?
C01R C018 C023 122.8(7) . . ?
C00K C019 C01W 120.1(7) . . ?
C00U C019 C00K 115.9(6) . . ?
C00U C019 C01W 123.8(7) . . ?
C017 C01A C1AA 115.5(8) . . ?
C017 C01A C7 123.5(8) . . ?
C01E C01A C017 118.8(7) . . ?
C01E C01A C1AA 125.4(8) . . ?
C01E C01A C7 117.1(8) . . ?
C01S C01B C1 113.2(6) . . ?
C01Y C01B C1 121.0(7) . . ?
C01Y C01B C01S 125.8(7) . . ?
N2 C01C C016 116.3(6) . . ?
N2 C01C C01P 106.3(6) . . ?
C01P C01C C016 137.4(7) . . ?
C00V C01D C01H 122.1(6) . . ?
C01R C01D C00V 118.8(6) . . ?
C01R C01D C01H 119.0(6) . . ?
C00N C01E H01E 118.5 . . ?
C01A C01E C00N 123.1(7) . . ?
C01A C01E H01E 118.5 . . ?
O004 C01F C00Y 114.1(5) . . ?
O004 C01F H01D 108.7 . . ?
O004 C01F H01F 108.7 . . ?
C00Y C01F H01D 108.7 . . ?
C00Y C01F H01F 108.7 . . ?
H01D C01F H01F 107.6 . . ?
C015 C01G C014 120.4(7) . . ?
C015 C01G C017 119.6(7) . . ?
C017 C01G C014 119.8(7) . . ?
C00W C01H C01D 110.7(6) . . ?
C00W C01H H01G 109.5 . . ?
C00W C01H H01H 109.5 . . ?
C01D C01H H01G 109.5 . . ?
C01D C01H H01H 109.5 . . ?
H01G C01H H01H 108.1 . . ?
C01M C01I H01I 121.0 . . ?
C01M C01I C01O 117.9(7) . . ?
C01O C01I H01I 121.0 . . ?
N3 C01J H01J 118.1 . . ?
N3 C01J C01K 123.8(6) . . ?
C01K C01J H01J 118.1 . . ?
C00Q C01K H01K 120.5 . . ?
C01J C01K C00Q 118.9(7) . . ?
C01J C01K H01K 120.5 . . ?
C2 C01L H01L 119.0 . . ?
C01M C01L C2 122.0(7) . . ?
C01M C01L H01L 119.0 . . ?
C01I C01M H01M 119.2 . . ?
C01L C01M C01I 121.7(7) . . ?
C01L C01M H01M 119.2 . . ?
C1 C01N H01N 119.1 . . ?
C021 C01N C1 121.7(7) . . ?
C021 C01N H01N 119.1 . . ?
C016 C01O C01I 121.1(7) . . ?
C016 C01O H01O 119.5 . . ?
C01I C01O H01O 119.5 . . ?
N00B C01P C01C 105.3(6) . . ?
N00B C01P H01P 127.4 . . ?
C01C C01P H01P 127.4 . . ?
O003 C13 H13A 111.2 . . ?
O003 C13 H13B 111.2 . . ?
O003 C13 C17 102.6(6) . . ?
H13A C13 H13B 109.2 . . ?
C17 C13 H13A 111.2 . . ?
C17 C13 H13B 111.2 . . ?
C018 C01R H01R 118.6 . . ?
C01D C01R C018 122.8(7) . . ?
C01D C01R H01R 118.6 . . ?
N1 C01S C01B 116.3(6) . . ?
N1 C01S C01U 104.8(6) . . ?
C01U C01S C01B 138.7(7) . . ?
N00C C01U C01S 105.6(6) . . ?
N00C C01U H01U 127.2 . . ?
C01S C01U H01U 127.2 . . ?
C019 C01W C026 110.7(7) . . ?
C027 C01W C019 113.0(8) . . ?
C027 C01W C026 106.6(9) . . ?
C027 C01W C02B 107.3(9) . . ?
C02B C01W C019 109.7(7) . . ?
C02B C01W C026 109.3(9) . . ?
C3 C1AA C01A 101.9(11) . . ?
C3 C1AA C0 108.3(11) . . ?
C0 C1AA C01A 114.6(11) . . ?
C0AA C1AA C01A 109.6(12) . . ?
C0AA C1AA C3 110.7(11) . . ?
C0AA C1AA C0 111.4(11) . . ?
C01B C01Y H01Y 119.5 . . ?
C024 C01Y C01B 121.0(8) . . ?
C024 C01Y H01Y 119.5 . . ?
C00Z C01Z C025 113.8(9) . . ?
C00Z C01Z C02F 111.0(8) . . ?
C022 C01Z C00Z 106.9(8) . . ?
C022 C01Z C025 108.1(9) . . ?
C022 C01Z C02F 109.3(9) . . ?
C025 C01Z C02F 107.7(9) . . ?
C01N C021 H021 119.3 . . ?
C01N C021 C024 121.4(8) . . ?
C024 C021 H021 119.3 . . ?
C01Z C022 H02A 109.5 . . ?
C01Z C022 H02B 109.5 . . ?
C01Z C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C018 C023 C4 112.0(11) . . ?
C018 C023 C10 109.6(10) . . ?
C018 C023 C4B 109.8(10) . . ?
C018 C023 C11 108.6(9) . . ?
C018 C023 C4A 114.4(9) . . ?
C018 C023 C12 109.4(10) . . ?
C10 C023 C4 109.8(12) . . ?
C10 C023 C4B 111.0(13) . . ?
C4B C023 C4 104.5(13) . . ?
C4A C023 C11 104.1(11) . . ?
C4A C023 C12 113.7(11) . . ?
C12 C023 C11 106.1(10) . . ?
C01Y C024 C021 119.4(8) . . ?
C01Y C024 H024 120.3 . . ?
C021 C024 H024 120.3 . . ?
C01Z C025 H02D 109.5 . . ?
C01Z C025 H02E 109.5 . . ?
C01Z C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C01W C026 H02G 109.5 . . ?
C01W C026 H02H 109.5 . . ?
C01W C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C01W C027 H02J 109.5 . . ?
C01W C027 H02K 109.5 . . ?
C01W C027 H02L 109.5 . . ?
H02J C027 H02K 109.5 . . ?
H02J C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?
O006 C028 H02M 109.9 . . ?
O006 C028 H02N 109.9 . . ?
H02M C028 H02N 108.3 . . ?
C02C C028 O006 108.8(7) . . ?
C02C C028 H02M 109.9 . . ?
C02C C028 H02N 109.9 . . ?
C01V C19 H19 119.1 . . ?
C20 C19 C01V 121.9(18) . . ?
C20 C19 H19 119.1 . . ?
C01W C02B H02O 109.5 . . ?
C01W C02B H02P 109.5 . . ?
C01W C02B H02Q 109.5 . . ?
H02O C02B H02P 109.5 . . ?
H02O C02B H02Q 109.5 . . ?
H02P C02B H02Q 109.5 . . ?
C028 C02C H02R 111.0 . . ?
C028 C02C H02S 111.0 . . ?
C028 C02C C02K 103.8(7) . . ?
H02R C02C H02S 109.0 . . ?
C02K C02C H02R 111.0 . . ?
C02K C02C H02S 111.0 . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C9A 117.6(19) . . ?
C9A C20 H20 121.2 . . ?
C01Z C02F H02T 109.5 . . ?
C01Z C02F H02U 109.5 . . ?
C01Z C02F H02V 109.5 . . ?
H02T C02F H02U 109.5 . . ?
H02T C02F H02V 109.5 . . ?
H02U C02F H02V 109.5 . . ?
C1AA C3 H3A 109.5 . . ?
C1AA C3 H3B 109.5 . . ?
C1AA C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C023 C4 H4A 109.5 . . ?
C023 C4 H4B 109.5 . . ?
C023 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1AA C0 H0A 109.5 . . ?
C1AA C0 H0B 109.5 . . ?
C1AA C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C02C C02K H02W 109.5 . . ?
C02C C02K H02X 109.5 . . ?
C02C C02K H02Y 109.5 . . ?
H02W C02K H02X 109.5 . . ?
H02W C02K H02Y 109.5 . . ?
H02X C02K H02Y 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C023 C10 H10A 109.5 . . ?
C023 C10 H10B 109.5 . . ?
C023 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C023 C4B H4BA 109.5 . . ?
C023 C4B H4BB 109.5 . . ?
C023 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C5 C7 C01A 109.0(9) . . ?
C6 C7 C01A 113.2(9) . . ?
C6 C7 C5 107.0(10) . . ?
C6 C7 C8 113.2(10) . . ?
C8 C7 C01A 107.1(10) . . ?
C8 C7 C5 107.0(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C023 C11 H11A 109.5 . . ?
C023 C11 H11B 109.5 . . ?
C023 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C023 C4A H4AA 109.5 . . ?
C023 C4A H4AB 109.5 . . ?
C023 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C023 C12 H12A 109.5 . . ?
C023 C12 H12B 109.5 . . ?
C023 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C17 H17A 108.7 . . ?
C13 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C13 114.2(6) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C9A H9A 120.5 . . ?
C20 C9A C1C 118.9(18) . . ?
C1C C9A H9A 120.5 . . ?
N4 C1C C9A 126.1(17) . . ?
N4 C1C H1C 117.0 . . ?
C9A C1C H1C 117.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 N009 N00B -174.7(4) 3_666 . . . ?
Ir1 N2 C01C C016 -3.5(7) 3_666 . . . ?
Ir1 N2 C01C C01P 176.4(4) 3_666 . . . ?
Ir1 N1 N00D N00C -179.1(5) . . . . ?
Ir1 N1 C01S C01B 2.4(9) . . . . ?
Ir1 N1 C01S C01U 179.2(5) . . . . ?
Ir1 N3 C00T C00I 177.7(5) . . . . ?
Ir1 N3 C01J C01K -177.5(5) . . . . ?
Ir1 N4 C01V C1A -171.7(5) . . . . ?
Ir1 N4 C01V C19 168.2(14) . . . . ?
Ir1 N4 C9 C9B 171.8(5) . . . . ?
Ir1 N4 C1C C9A -167.9(17) . . . . ?
Ir1 C1 C01B C01S 0.1(9) . . . . ?
Ir1 C1 C01B C01Y 179.5(7) . . . . ?
Ir1 C1 C01N C021 -178.8(7) . . . . ?
Ir1 C2 C016 C01C -0.7(7) 3_666 . . . ?
Ir1 C2 C016 C01O -178.8(5) 3_666 . . . ?
Ir1 C2 C01L C01M 177.9(5) 3_666 . . . ?
O003 C00J C00W C00U -178.2(6) . . . . ?
O003 C00J C00W C01H -4.2(9) . . . . ?
O003 C13 C17 C18 -175.2(8) . . . . ?
O004 C00V C01D C01H 4.2(9) . . . . ?
O004 C00V C01D C01R -179.0(6) . . . . ?
O005 C00G C00M N00C -87.8(7) . . . . ?
O005 C010 C011 C013 -173.3(6) . . . . ?
O005 C010 C011 C014 8.2(10) . . . . ?
O006 C015 C01G C014 -7.7(10) . . . . ?
O006 C015 C01G C017 177.7(7) . . . . ?
O006 C028 C02C C02K 177.4(6) . . . . ?
N2 N009 N00B C00Y 174.1(5) . . . . ?
N2 N009 N00B C01P 1.2(7) . . . . ?
N2 C01C C01P N00B -1.9(7) . . . . ?
N1 C01S C01U N00C 0.1(9) . . . . ?
N009 N2 C01C C016 -177.1(5) . . . . ?
N009 N2 C01C C01P 2.8(7) . . . . ?
N009 N00B C00Y C01F 146.4(6) . . . . ?
N009 N00B C01P C01C 0.4(8) . . . . ?
N3 C01J C01K C00Q -1.1(11) . . . . ?
N00B C00Y C01F O004 -68.8(8) . . . . ?
N00D N1 C01S C01B -176.7(7) . . . . ?
N00D N1 C01S C01U 0.1(9) . . . . ?
N00D N00C C00M C00G 125.7(7) . . . . ?
N00D N00C C01U C01S -0.2(9) . . . . ?
N4 C01V C1A C1B 0.0 . . . . ?
N4 C01V C19 C20 9(3) . . . . ?
C01V N4 C9 C9B 0.0 . . . . ?
C01V N4 C1C C9A 10(3) . . . . ?
C01V C1A C1B C9B 0.0 . . . . ?
C01V C19 C20 C9A -7(4) . . . . ?
C1A C1B C9B C9 0.0 . . . . ?
C1B C9B C9 N4 0.0 . . . . ?
C9 N4 C01V C1A 0.0 . . . . ?
C00F C00J C00W C00U -1.6(9) . . . . ?
C00F C00J C00W C01H 172.4(6) . . . . ?
C00F C00K C019 C00U -2.3(9) . . . . ?
C00F C00K C019 C01W -178.2(6) . . . . ?
C00G O005 C010 C00S -107.5(6) . . . . ?
C00G O005 C010 C011 73.7(7) . . . . ?
C1 C01B C01S N1 -1.7(11) . . . . ?
C1 C01B C01S C01U -177.0(10) . . . . ?
C1 C01B C01Y C024 -0.8(16) . . . . ?
C1 C01N C021 C024 -0.4(15) . . . . ?
C00I C00Q C01K C01J 0.6(11) . . . . ?
C00J O003 C13 C17 170.5(6) . . . . ?
C00J C00F C00K C019 0.6(9) . . . . ?
C00J C00F C00X C00S 70.9(8) . . . . ?
C00J C00W C01H C01D -75.2(8) . . . . ?
C00K C00F C00J O003 178.1(5) . . . . ?
C00K C00F C00J C00W 1.5(9) . . . . ?
C00K C00F C00X C00S -103.6(7) . . . . ?
C00K C019 C01W C026 -52.9(11) . . . . ?
C00K C019 C01W C027 -172.5(8) . . . . ?
C00K C019 C01W C02B 67.8(10) . . . . ?
C2 C016 C01C N2 2.7(8) . . . . ?
C2 C016 C01C C01P -177.1(8) . . . . ?
C2 C016 C01O C01I 1.2(11) . . . . ?
C2 C01L C01M C01I -0.2(11) . . . . ?
C00M N00C N00D N1 173.9(6) . . . . ?
C00M N00C C01U C01S -173.5(7) . . . . ?
C00N C015 C01G C014 168.5(6) . . . . ?
C00N C015 C01G C017 -6.0(11) . . . . ?
C00O C00P C018 C01R 2.9(10) . . . . ?
C00O C00P C018 C023 179.4(7) . . . . ?
C00O C00V C01D C01H -170.5(6) . . . . ?
C00O C00V C01D C01R 6.4(9) . . . . ?
C00P C00O C00R C00N 60.4(8) . . . . ?
C00P C00O C00V O004 179.5(6) . . . . ?
C00P C00O C00V C01D -6.0(9) . . . . ?
C00P C018 C01R C01D -2.4(11) . . . . ?
C00P C018 C023 C4 -33.4(13) . . . . ?
C00P C018 C023 C10 88.7(12) . . . . ?
C00P C018 C023 C4B -149.1(11) . . . . ?
C00P C018 C023 C11 60.2(11) . . . . ?
C00P C018 C023 C4A 175.9(10) . . . . ?
C00P C018 C023 C12 -55.2(11) . . . . ?
C00Q C00I C00T N3 0.9(11) . . . . ?
C00R C00N C015 O006 10.8(10) . . . . ?
C00R C00N C015 C01G -165.5(7) . . . . ?
C00R C00N C01E C01A 169.4(8) . . . . ?
C00R C00O C00P C018 -174.0(6) . . . . ?
C00R C00O C00V O004 -5.4(9) . . . . ?
C00R C00O C00V C01D 169.1(6) . . . . ?
C00S C010 C011 C013 7.9(10) . . . . ?
C00S C010 C011 C014 -170.6(6) . . . . ?
C00T N3 C01J C01K 1.5(10) . . . . ?
C00T C00I C00Q C01K -0.5(11) . . . . ?
C00U C00W C01H C01D 98.6(8) . . . . ?
C00U C019 C01W C026 131.6(9) . . . . ?
C00U C019 C01W C027 12.0(12) . . . . ?
C00U C019 C01W C02B -107.7(10) . . . . ?
C00V O004 C01F C00Y -82.1(7) . . . . ?
C00V C00O C00P C018 1.3(10) . . . . ?
C00V C00O C00R C00N -114.7(7) . . . . ?
C00V C01D C01H C00W 123.8(7) . . . . ?
C00V C01D C01R C018 -2.1(10) . . . . ?
C00W C00U C019 C00K 2.2(10) . . . . ?
C00W C00U C019 C01W 177.9(7) . . . . ?
C00X C00F C00J O003 3.4(9) . . . . ?
C00X C00F C00J C00W -173.2(6) . . . . ?
C00X C00F C00K C019 175.2(6) . . . . ?
C00X C00S C010 O005 -9.2(9) . . . . ?
C00X C00S C010 C011 169.6(6) . . . . ?
C00X C00S C012 C00Z -177.0(6) . . . . ?
C00Y N00B C01P C01C -171.5(6) . . . . ?
C010 O005 C00G C00M 166.5(5) . . . . ?
C010 C00S C00X C00F -112.3(7) . . . . ?
C010 C00S C012 C00Z 0.1(10) . . . . ?
C010 C011 C013 C00Z -1.4(11) . . . . ?
C010 C011 C014 C01G 121.2(7) . . . . ?
C011 C014 C01G C015 -84.0(9) . . . . ?
C011 C014 C01G C017 90.6(8) . . . . ?
C012 C00S C00X C00F 64.7(8) . . . . ?
C012 C00S C010 O005 173.8(6) . . . . ?
C012 C00S C010 C011 -7.4(9) . . . . ?
C012 C00Z C013 C011 -5.5(11) . . . . ?
C012 C00Z C01Z C022 80.3(11) . . . . ?
C012 C00Z C01Z C025 -160.5(9) . . . . ?
C012 C00Z C01Z C02F -38.8(12) . . . . ?
C013 C00Z C012 C00S 6.1(11) . . . . ?
C013 C00Z C01Z C022 -99.2(10) . . . . ?
C013 C00Z C01Z C025 20.0(14) . . . . ?
C013 C00Z C01Z C02F 141.7(8) . . . . ?
C013 C011 C014 C01G -57.3(9) . . . . ?
C014 C011 C013 C00Z 177.2(6) . . . . ?
C015 O006 C028 C02C 98.1(8) . . . . ?
C015 C00N C00R C00O 74.5(8) . . . . ?
C015 C00N C01E C01A -3.0(12) . . . . ?
C016 C2 C01L C01M 1.0(9) . . . . ?
C016 C01C C01P N00B 177.9(7) . . . . ?
C017 C01A C01E C00N -1.9(14) . . . . ?
C017 C01A C1AA C3 -79.3(12) . . . . ?
C017 C01A C1AA C0 37.5(15) . . . . ?
C017 C01A C1AA C0AA 163.5(11) . . . . ?
C017 C01A C7 C5 6.9(14) . . . . ?
C017 C01A C7 C6 -112.1(11) . . . . ?
C017 C01A C7 C8 122.3(11) . . . . ?
C019 C00U C00W C00J -0.3(10) . . . . ?
C019 C00U C00W C01H -174.1(6) . . . . ?
C01A C017 C01G C014 -173.7(8) . . . . ?
C01A C017 C01G C015 0.9(13) . . . . ?
C01B C1 C01N C021 0.2(12) . . . . ?
C01B C01S C01U N00C 175.7(10) . . . . ?
C01B C01Y C024 C021 0.6(17) . . . . ?
C01C N2 N009 N00B -2.5(7) . . . . ?
C01C C016 C01O C01I -176.7(6) . . . . ?
C01E C00N C00R C00O -97.6(8) . . . . ?
C01E C00N C015 O006 -176.7(7) . . . . ?
C01E C00N C015 C01G 7.0(11) . . . . ?
C01E C01A C1AA C3 106.7(13) . . . . ?
C01E C01A C1AA C0 -136.5(12) . . . . ?
C01E C01A C1AA C0AA -10.5(17) . . . . ?
C01E C01A C7 C5 177.5(10) . . . . ?
C01E C01A C7 C6 58.5(13) . . . . ?
C01E C01A C7 C8 -67.1(12) . . . . ?
C01F O004 C00V C00O -80.3(7) . . . . ?
C01F O004 C00V C01D 105.2(6) . . . . ?
C01G C017 C01A C01E 3.1(14) . . . . ?
C01G C017 C01A C1AA -171.4(9) . . . . ?
C01G C017 C01A C7 173.5(9) . . . . ?
C01H C01D C01R C018 174.8(6) . . . . ?
C01J N3 C00T C00I -1.4(10) . . . . ?
C01L C2 C016 C01C 176.7(5) . . . . ?
C01L C2 C016 C01O -1.4(9) . . . . ?
C01M C01I C01O C016 -0.4(11) . . . . ?
C01N C1 C01B C01S -179.0(7) . . . . ?
C01N C1 C01B C01Y 0.4(12) . . . . ?
C01N C021 C024 C01Y 0.0(17) . . . . ?
C01O C016 C01C N2 -179.3(7) . . . . ?
C01O C016 C01C C01P 0.9(13) . . . . ?
C01O C01I C01M C01L -0.1(11) . . . . ?
C01P N00B C00Y C01F -42.2(9) . . . . ?
C13 O003 C00J C00F 90.7(8) . . . . ?
C13 O003 C00J C00W -92.6(8) . . . . ?
C01R C018 C023 C4 142.9(11) . . . . ?
C01R C018 C023 C10 -95.0(12) . . . . ?
C01R C018 C023 C4B 27.3(14) . . . . ?
C01R C018 C023 C11 -123.5(10) . . . . ?
C01R C018 C023 C4A -7.8(13) . . . . ?
C01R C018 C023 C12 121.1(10) . . . . ?
C01R C01D C01H C00W -53.0(9) . . . . ?
C01S N1 N00D N00C -0.2(8) . . . . ?
C01S C01B C01Y C024 178.5(9) . . . . ?
C01U N00C N00D N1 0.3(8) . . . . ?
C01U N00C C00M C00G -61.5(9) . . . . ?
C1AA C01A C01E C00N 172.0(10) . . . . ?
C01Y C01B C01S N1 179.0(9) . . . . ?
C01Y C01B C01S C01U 3.6(18) . . . . ?
C01Z C00Z C012 C00S -173.4(8) . . . . ?
C01Z C00Z C013 C011 174.0(8) . . . . ?
C023 C018 C01R C01D -178.9(7) . . . . ?
C028 O006 C015 C00N 71.4(8) . . . . ?
C028 O006 C015 C01G -112.3(8) . . . . ?
C19 C20 C9A C1C 7(3) . . . . ?
C20 C9A C1C N4 -9(4) . . . . ?
C7 C01A C01E C00N -172.9(9) . . . . ?
C1C N4 C01V C19 -10(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.728 0.000 0.500 1473.3 509.4 '2 3CH3OH'
2 -0.148 0.500 0.000 1473.3 509.4 '2 3CH3OH'
3 0.148 0.565 0.366 9.2 0.0 ?
4 0.148 0.935 0.866 9.2 0.0 ?
5 0.852 0.065 0.134 9.2 0.0 ?
6 0.852 0.435 0.634 9.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, MeOH'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_v860de
_database_code_depnum_ccdc_archive 'CCDC 2045271'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_v860de              
;
PROBLEM: D-H Without Acceptor       O00J     --H00H     .     Please Check
RESPONSE: This O-H could form a H-bond with deleted (by SQUEEZE) highly disordered water or alcohol molecules.
;
# Added during the CSD deposition process: Wednesday 18 November 2020 11:19 PM
# end Validation Reply Form

_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C160 H184 Ir2 N16 O8, 2(Cl), 3.7(H2 O), 5.4(C2 H6 O)'
_chemical_formula_sum            'C170.80 H223.80 Cl2 Ir2 N16 O17.10'
_chemical_formula_weight         3229.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.3502(10)
_cell_length_b                   18.8077(8)
_cell_length_c                   20.2321(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.2470(10)
_cell_angle_gamma                90
_cell_volume                     9054.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1101 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.7175. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3371
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.1404
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78627
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.040
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'PHOTON III area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'mixed mode'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8695
_reflns_number_total             15966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15966
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1799
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1A-C19
 2.55 with sigma of 0.02
 C16-C17
 2.55 with sigma of 0.02
 C18-C1A
 2.55 with sigma of 0.02
 O02P-C02I
 1.46 with sigma of 0.02
 C3-C1AA
 1.54 with sigma of 0.02
 C02S-C02I
 1.54 with sigma of 0.02
 O3-C1AA
 1.46 with sigma of 0.02
 O3-C3
 2.5 with sigma of 0.02
 C1E-C6
 2.55 with sigma of 0.02
 O004-C5 \\sim O004-C0
 with sigma of 0.02
 N00D-C7 \\sim N00D-C4
 with sigma of 0.02
 C5-C4 \\sim C7-C0
 with sigma of 0.02
 O003-C8 \\sim O003-C12
 with sigma of 0.02
 C9-C10 \\sim C14-C13
 with sigma of 0.02
 C9-C12 \\sim C8-C13
 with sigma of 0.02
 C9-C14 \\sim C13-C10
 with sigma of 0.02
 C18-C01P \\sim C15-C01P \\sim C19-C01P \\sim C16-C01P \\sim C17-C01P \\sim
C1A-C01P
 with sigma of 0.02
 C22-C028 \\sim C1D-C028 \\sim C21-C028 \\sim C1C-C028 \\sim C1B-C028 \\sim
C20-C028
 with sigma of 0.02
 C24-C026 \\sim C6A-C026 \\sim C25-C026 \\sim C1E-C026 \\sim C23-C026 \\sim
C6-C026
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C10) = Uanis(C13) = Uanis(C9) = Uanis(C8) = Uanis(C12)
Uanis(C18) = Uanis(C15) = Uanis(C19) = Uanis(C16) = Uanis(C17) = Uanis(C1A)
Uanis(C1D) = Uanis(C22) = Uanis(C20) = Uanis(C1B) = Uanis(C1C) = Uanis(C21)
Uanis(O1) = Uanis(C0AA) = Uanis(C11)
Uanis(O3) = Uanis(C1AA) = Uanis(C3)
Uanis(C02S) = Uanis(C02I) = Uanis(O02P)
Uanis(C4) = Uanis(C7)
Uanis(C25) = Uanis(C1E) = Uanis(C23) = Uanis(C6) = Uanis(C24) = Uanis(C6A)
4. Others
 Fixed Sof: C0(0.75) H0A(0.75) H0B(0.75) O01Z(0.85) H01R(0.85) H01S(0.85)
 C4(0.25) H4A(0.25) H4B(0.25) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C10(0.65)
 H10A(0.65) H10B(0.65) H10C(0.65) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 C8(0.65) H8A(0.65) H8B(0.65) C02I(0.85) H02S(0.85) H02T(0.85) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C9(0.35) H9A(0.35) H9B(0.35) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) O02P(0.85) H02U(0.85) C21(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C02S(0.85) H02V(0.85)
 H02W(0.85) H02X(0.85) O1(0.45) H1(0.45) C0AA(0.45) H0AA(0.45) H0AB(0.45)
 C11(0.45) H11A(0.45) H11B(0.45) H11C(0.45) C1AA(0.4) H1AD(0.4) H1AE(0.4)
 O3(0.4) H3(0.4) C3(0.4) H3A(0.4) H3B(0.4) H3C(0.4) C5(0.25) H5A(0.25)
 H5B(0.25) C7(0.75) H7A(0.75) H7B(0.75) C12(0.35) H12A(0.35) H12B(0.35)
 C13(0.65) H13A(0.65) H13B(0.65) C14(0.35) H14A(0.35) H14B(0.35) H14C(0.35)
 C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
 C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
 C6(0.6) H6A(0.6) H6B(0.6) H6C(0.6) C1E(0.6) H1EA(0.6) H1EB(0.6) H1EC(0.6)
 C6A(0.6) H6AA(0.6) H6AB(0.6) H6AC(0.6) C25(0.4) H25A(0.4) H25B(0.4) H25C(0.4)
 C24(0.4) H24A(0.4) H24B(0.4) H24C(0.4) C23(0.4) H23A(0.4) H23B(0.4) H23C(0.4)
5.a Riding coordinates:
 O00J(H00G,H00H), O012(H012), O01Z(H01R,H01S), O02P(H02U), O1(H1), O3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00N(H00C,H00D), C00R(H00E,H00F), C019(H01A,H01B), C01A(H01C,
 H01D), C01R(H01H,H01L), C0(H0A,H0B), C4(H4A,H4B), C029(H02A,H02B), C02A(H02C,
 H02D), C02B(H02N,H02O), C8(H8A,H8B), C02I(H02S,H02T), C9(H9A,H9B), C0AA(H0AA,
 H0AB), C1AA(H1AD,H1AE), C5(H5A,H5B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,
 H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C010(H010), C011(H011),
 C013(H013), C015(H015), C017(H017), C01B(H01E), C01D(H01F), C01G(H01G),
 C01I(H01I), C01J(H01J), C01K(H01K), C01N(H01N), C01Q(H01Q), C01U(H01U),
 C01V(H01V), C01W(H01W), C020(H020), C021(H021), C023(H023), C024(H024),
 C025(H025), C027(H027)
5.d Idealised Me refined as rotating group:
 C01T(H01M,H01O,H01P), C17(H17A,H17B,H17C), C02D(H02E,H02F,H02G), C02E(H02H,
 H02I,H02J), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C),
 C02K(H02K,H02L,H02M), C02L(H02P,H02Q,H02R), C16(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C02S(H02V,H02W,H02X), C11(H11A,H11B,H11C), C3(H3A,
 H3B,H3C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C6(H6A,H6B,H6C), C1E(H1EA,H1EB,H1EC), C6A(H6AA,H6AB,H6AC), C25(H25A,
 H25B,H25C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.46357(2) 0.67503(2) 0.62923(2) 0.03653(13) Uani 1 1 d . . . . .
Cl02 Cl 0.70407(15) 1.15132(19) 0.68282(15) 0.0972(10) Uani 1 1 d . . . . .
O003 O 0.7277(2) 0.5394(3) 0.5874(3) 0.0445(14) Uani 1 1 d D . . . .
O004 O 0.7852(2) 0.4678(3) 0.4559(3) 0.0464(15) Uani 1 1 d D . . . .
O005 O 0.7304(2) 0.7054(3) 0.6109(3) 0.0395(14) Uani 1 1 d . . . . .
N2 N 0.6072(3) 0.3793(4) 0.3615(3) 0.0378(17) Uani 1 1 d . . . . .
N3 N 0.4224(3) 0.7668(4) 0.5829(4) 0.0436(18) Uani 1 1 d . . . . .
O008 O 0.8117(2) 0.6364(3) 0.5008(3) 0.0474(15) Uani 1 1 d . . . . .
N009 N 0.5690(3) 0.7302(4) 0.5871(3) 0.0395(17) Uani 1 1 d . . . . .
N1 N 0.5384(3) 0.7229(3) 0.6325(3) 0.0382(16) Uani 1 1 d . . . . .
N00B N 0.6142(3) 0.7661(3) 0.6187(4) 0.0393(17) Uani 1 1 d . . . . .
N4 N 0.4434(3) 0.6489(4) 0.5243(3) 0.0370(17) Uani 1 1 d . . . . .
N00D N 0.6862(3) 0.4159(5) 0.3538(4) 0.050(2) Uani 1 1 d D . . . .
N00E N 0.6601(3) 0.3603(4) 0.3745(3) 0.0469(19) Uani 1 1 d . . . . .
C00F C 0.5628(3) 0.7531(4) 0.6924(4) 0.036(2) Uani 1 1 d . . . . .
C00G C 0.8313(4) 0.7127(4) 0.6553(4) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.5023(3) 0.4170(4) 0.3296(4) 0.036(2) Uani 1 1 d . . . . .
C00I C 0.7149(3) 0.7783(4) 0.6164(5) 0.046(2) Uani 1 1 d . . . . .
H00A H 0.7404 0.8091 0.5967 0.055 Uiso 1 1 calc R . . . .
H00B H 0.7193 0.7910 0.6647 0.055 Uiso 1 1 calc R . . . .
O00J O 0.6938(3) 0.9181(4) 0.7285(4) 0.087(2) Uani 1 1 d . . . A 2
H00G H 0.6719 0.9389 0.6944 0.130 Uiso 1 1 d R . . A 2
H00H H 0.7287 0.9244 0.7260 0.130 Uiso 1 1 d R . . A 2
C1 C 0.4796(3) 0.7101(4) 0.7248(4) 0.043(2) Uani 1 1 d . . . . .
C00L C 0.7782(3) 0.6869(4) 0.6592(4) 0.037(2) Uani 1 1 d . . . . .
C00M C 0.7303(3) 0.4940(5) 0.6414(4) 0.039(2) Uani 1 1 d . . . . .
C00N C 0.6547(3) 0.7913(5) 0.5798(5) 0.046(2) Uani 1 1 d . . . . .
H00C H 0.6490 0.8429 0.5711 0.056 Uiso 1 1 calc R . . . .
H00D H 0.6477 0.7667 0.5355 0.056 Uiso 1 1 calc R . . . .
C00O C 0.7246(3) 0.5226(4) 0.7028(4) 0.040(2) Uani 1 1 d . . . . .
C00P C 0.8833(3) 0.7139(5) 0.5600(4) 0.044(2) Uani 1 1 d . . . . .
C00Q C 0.3963(4) 0.7600(5) 0.5182(4) 0.042(2) Uani 1 1 d . . . . .
C00R C 0.8405(4) 0.7523(5) 0.5924(4) 0.050(2) Uani 1 1 d . . . . .
H00E H 0.8044 0.7560 0.5592 0.059 Uiso 1 1 calc R . . . .
H00F H 0.8540 0.8011 0.6052 0.059 Uiso 1 1 calc R . . . .
C00S C 0.4059(3) 0.6939(4) 0.4861(4) 0.037(2) Uani 1 1 d . . . . .
C00T C 0.4591(3) 0.5921(4) 0.4955(4) 0.041(2) Uani 1 1 d . . . . .
H00T H 0.4860 0.5615 0.5225 0.049 Uiso 1 1 calc R . . . .
C00U C 0.7450(3) 0.3787(5) 0.6908(4) 0.041(2) Uani 1 1 d . . . . .
H00U H 0.7512 0.3293 0.6863 0.049 Uiso 1 1 calc R . . . .
C00V C 0.7391(3) 0.4047(5) 0.7533(4) 0.040(2) Uani 1 1 d . . . . .
C00W C 0.4391(4) 0.5737(5) 0.4285(4) 0.044(2) Uani 1 1 d . . . . .
H00W H 0.4532 0.5333 0.4093 0.053 Uiso 1 1 calc R . . . .
C00X C 0.4277(4) 0.4980(5) 0.2764(4) 0.048(2) Uani 1 1 d . . . . .
H00X H 0.3887 0.5074 0.2618 0.057 Uiso 1 1 calc R . . . .
C00Y C 0.9079(3) 0.6137(5) 0.4956(4) 0.039(2) Uani 1 1 d . . . . .
C00Z C 0.7419(3) 0.4225(5) 0.6345(4) 0.041(2) Uani 1 1 d . . . . .
C010 C 0.3819(3) 0.6769(5) 0.4187(4) 0.044(2) Uani 1 1 d . . . . .
H010 H 0.3544 0.7074 0.3928 0.053 Uiso 1 1 calc R . . . .
C011 C 0.7295(3) 0.4760(5) 0.7581(4) 0.040(2) Uani 1 1 d . . . . .
H011 H 0.7261 0.4948 0.8006 0.048 Uiso 1 1 calc R . . . .
O012 O 0.6385(4) 1.0153(5) 0.6309(4) 0.113(3) Uani 1 1 d . . . . .
H012 H 0.6534 1.0523 0.6499 0.170 Uiso 1 1 d R . . . .
C013 C 0.8175(4) 0.6320(5) 0.7638(4) 0.047(2) Uani 1 1 d . . . . .
H013 H 0.8135 0.6018 0.8001 0.056 Uiso 1 1 calc R . . . .
C014 C 0.8278(3) 0.4598(5) 0.5141(4) 0.040(2) Uani 1 1 d . . . . .
C015 C 0.9208(3) 0.4809(5) 0.5748(4) 0.043(2) Uani 1 1 d . . . . .
H015 H 0.9563 0.5030 0.5777 0.051 Uiso 1 1 calc R . . . .
C016 C 0.5320(3) 0.7471(4) 0.7471(4) 0.041(2) Uani 1 1 d . . . . .
C017 C 0.9631(3) 0.6363(5) 0.5119(4) 0.044(2) Uani 1 1 d . . . . .
H017 H 0.9907 0.6087 0.4967 0.052 Uiso 1 1 calc R . . . .
C018 C 0.8689(3) 0.6632(5) 0.7659(4) 0.044(2) Uani 1 1 d . . . . .
C019 C 0.7169(3) 0.6022(4) 0.7112(4) 0.044(2) Uani 1 1 d . . . . .
H01A H 0.7050 0.6112 0.7543 0.053 Uiso 1 1 calc R . . . .
H01B H 0.6870 0.6198 0.6739 0.053 Uiso 1 1 calc R . . . .
C01A C 0.7573(3) 0.3959(5) 0.5700(4) 0.044(2) Uani 1 1 d . . . . .
H01C H 0.7558 0.3433 0.5686 0.053 Uiso 1 1 calc R . . . .
H01D H 0.7301 0.4144 0.5302 0.053 Uiso 1 1 calc R . . . .
C01B C 0.4201(4) 0.8290(5) 0.6143(5) 0.052(2) Uani 1 1 d . . . . .
H01E H 0.4387 0.8329 0.6604 0.063 Uiso 1 1 calc R . . . .
C01C C 0.8796(3) 0.4917(4) 0.5173(4) 0.038(2) Uani 1 1 d . . . . .
C01D C 0.3980(4) 0.6163(5) 0.3903(4) 0.044(2) Uani 1 1 d . . . . .
H01F H 0.3811 0.6037 0.3451 0.052 Uiso 1 1 calc R . . . .
C01E C 0.8158(3) 0.4209(4) 0.5677(4) 0.038(2) Uani 1 1 d . . . . .
C01F C 0.5980(4) 0.4456(5) 0.3340(4) 0.040(2) Uani 1 1 d . . . . .
C01G C 0.6128(4) 0.7818(5) 0.6846(4) 0.047(2) Uani 1 1 d . . . . .
H01G H 0.6400 0.8067 0.7171 0.057 Uiso 1 1 calc R . . . .
C01H C 0.5406(3) 0.4686(5) 0.3157(4) 0.042(2) Uani 1 1 d . . . . .
C01I C 0.8756(4) 0.7017(5) 0.7095(4) 0.045(2) Uani 1 1 d . . . . .
H01I H 0.9114 0.7208 0.7082 0.055 Uiso 1 1 calc R . . . .
C01J C 0.4481(4) 0.7020(4) 0.7740(4) 0.045(2) Uani 1 1 d . . . . .
H01J H 0.4128 0.6785 0.7623 0.054 Uiso 1 1 calc R . . . .
C01K C 0.8595(4) 0.4109(4) 0.6235(4) 0.044(2) Uani 1 1 d . . . . .
H01K H 0.8524 0.3832 0.6601 0.052 Uiso 1 1 calc R . . . .
C01L C 0.8676(3) 0.6554(5) 0.5179(4) 0.042(2) Uani 1 1 d . . . . .
C01M C 0.7424(4) 0.3531(5) 0.8128(5) 0.054(3) Uani 1 1 d . . . . .
C01N C 0.4455(3) 0.4340(4) 0.3074(4) 0.037(2) Uani 1 1 d . . . . .
H01N H 0.4181 0.4003 0.3139 0.044 Uiso 1 1 calc R . . . .
C01O C 0.9804(3) 0.6974(5) 0.5495(5) 0.047(2) Uani 1 1 d . . . . .
C01P C 0.9162(4) 0.6602(5) 0.8299(5) 0.061(3) Uani 1 1 d D . . . .
C01Q C 0.5234(4) 0.5330(5) 0.2853(4) 0.053(2) Uani 1 1 d . . . . .
H01Q H 0.5503 0.5667 0.2772 0.064 Uiso 1 1 calc R . . . .
C01R C 0.8924(4) 0.5421(5) 0.4649(4) 0.046(2) Uani 1 1 d . . . . .
H01H H 0.9238 0.5231 0.4461 0.055 Uiso 1 1 calc R . . . .
H01L H 0.8590 0.5465 0.4274 0.055 Uiso 1 1 calc R . . . .
C01S C 0.9128(4) 0.4394(5) 0.6286(4) 0.044(2) Uani 1 1 d . . . . .
C01T C 0.6862(4) 0.3102(5) 0.7992(5) 0.064(3) Uani 1 1 d . . . . .
H01M H 0.6545 0.3430 0.7963 0.096 Uiso 1 1 calc GR . . . .
H01O H 0.6866 0.2765 0.8362 0.096 Uiso 1 1 calc GR . . . .
H01P H 0.6822 0.2841 0.7565 0.096 Uiso 1 1 calc GR . . . .
C01U C 0.5494(4) 0.7729(5) 0.8117(4) 0.048(2) Uani 1 1 d . . . . .
H01U H 0.5841 0.7977 0.8242 0.058 Uiso 1 1 calc R . . . .
C01V C 0.3918(5) 0.8882(5) 0.5827(6) 0.068(3) Uani 1 1 d . . . . .
H01V H 0.3918 0.9319 0.6063 0.082 Uiso 1 1 calc R . . . .
C01W C 0.9391(3) 0.7348(5) 0.5754(4) 0.044(2) Uani 1 1 d . . . . .
H01W H 0.9498 0.7749 0.6037 0.053 Uiso 1 1 calc R . . . .
C01X C 0.7712(3) 0.6423(4) 0.7112(4) 0.038(2) Uani 1 1 d . . . . .
C0 C 0.7829(5) 0.4018(6) 0.4158(5) 0.037(3) Uani 0.75 1 d D . P B 1
H0A H 0.7674 0.3625 0.4388 0.044 Uiso 0.75 1 calc R . P B 1
H0B H 0.8212 0.3883 0.4109 0.044 Uiso 0.75 1 calc R . P B 1
O01Z O 0.6974(5) 0.9504(5) 0.5339(6) 0.133(4) Uani 0.85 1 d . . P C 1
H01R H 0.6799 0.9605 0.5660 0.199 Uiso 0.85 1 d R . P C 1
H01S H 0.7340 0.9608 0.5469 0.199 Uiso 0.85 1 d R . P C 1
C020 C 0.6512(4) 0.4696(6) 0.3290(4) 0.054(3) Uani 1 1 d . . . . .
H020 H 0.6607 0.5140 0.3119 0.065 Uiso 1 1 calc R . . . .
C021 C 0.4663(4) 0.5478(5) 0.2666(4) 0.056(3) Uani 1 1 d . . . . .
H021 H 0.4539 0.5924 0.2470 0.067 Uiso 1 1 calc R . . . .
C4 C 0.7467(8) 0.395(2) 0.372(2) 0.046(4) Uani 0.25 1 d D . P B 2
H4A H 0.7558 0.3668 0.3344 0.055 Uiso 0.25 1 calc R . P B 2
H4B H 0.7527 0.3642 0.4125 0.055 Uiso 0.25 1 calc R . P B 2
C023 C 0.3649(4) 0.8166(6) 0.4837(5) 0.069(3) Uani 1 1 d . . . . .
H023 H 0.3447 0.8105 0.4385 0.083 Uiso 1 1 calc R . . . .
C024 C 0.3638(5) 0.8817(6) 0.5165(6) 0.076(3) Uani 1 1 d . . . . .
H024 H 0.3439 0.9209 0.4933 0.092 Uiso 1 1 calc R . . . .
C025 C 0.4659(4) 0.7266(5) 0.8391(5) 0.053(3) Uani 1 1 d . . . . .
H025 H 0.4433 0.7189 0.8713 0.064 Uiso 1 1 calc R . . . .
C026 C 0.9580(4) 0.4285(5) 0.6929(5) 0.060(3) Uani 1 1 d D . . . .
C027 C 0.5162(4) 0.7624(5) 0.8579(5) 0.060(3) Uani 1 1 d . . . . .
H027 H 0.5279 0.7798 0.9028 0.072 Uiso 1 1 calc R . . . .
C028 C 1.0423(4) 0.7220(5) 0.5686(4) 0.058(3) Uani 1 1 d D . . . .
C029 C 0.7852(4) 0.6499(6) 0.4290(5) 0.064(3) Uani 1 1 d . . . . .
H02A H 0.7570 0.6124 0.4128 0.077 Uiso 1 1 calc R . . . .
H02B H 0.8142 0.6475 0.4015 0.077 Uiso 1 1 calc R . . . .
C02A C 0.7567(5) 0.7220(7) 0.4193(6) 0.085(4) Uani 1 1 d . . . . .
H02C H 0.7288 0.7256 0.4483 0.102 Uiso 1 1 calc R . . . .
H02D H 0.7851 0.7599 0.4330 0.102 Uiso 1 1 calc R . . . .
C02B C 0.5772(5) 1.0255(8) 0.6216(7) 0.105(4) Uani 1 1 d . . . . .
H02N H 0.5675 1.0393 0.6650 0.125 Uiso 1 1 calc R . . . .
H02O H 0.5643 1.0634 0.5880 0.125 Uiso 1 1 calc R . . . .
C17 C 0.9741(8) 0.6705(14) 0.8106(17) 0.069(3) Uani 0.5 1 d D . P D 2
H17A H 0.9798 0.6329 0.7792 0.103 Uiso 0.5 1 calc GR . P D 2
H17B H 1.0040 0.6683 0.8514 0.103 Uiso 0.5 1 calc GR . P D 2
H17C H 0.9750 0.7169 0.7888 0.103 Uiso 0.5 1 calc GR . P D 2
C02D C 0.7493(5) 0.3937(6) 0.8797(5) 0.089(4) Uani 1 1 d . . . . .
H02E H 0.7870 0.4148 0.8911 0.133 Uiso 1 1 calc GR . . . .
H02F H 0.7445 0.3609 0.9156 0.133 Uiso 1 1 calc GR . . . .
H02G H 0.7210 0.4315 0.8751 0.133 Uiso 1 1 calc GR . . . .
C02E C 0.7904(4) 0.2992(6) 0.8170(6) 0.078(3) Uani 1 1 d . . . . .
H02H H 0.7857 0.2735 0.7741 0.117 Uiso 1 1 calc GR . . . .
H02I H 0.7895 0.2653 0.8536 0.117 Uiso 1 1 calc GR . . . .
H02J H 0.8264 0.3243 0.8261 0.117 Uiso 1 1 calc GR . . . .
C10 C 0.6095(5) 0.6001(11) 0.4493(7) 0.053(2) Uani 0.65 1 d D . P E 1
H10A H 0.6110 0.6313 0.4110 0.079 Uiso 0.65 1 calc GR . P E 1
H10B H 0.5885 0.6237 0.4794 0.079 Uiso 0.65 1 calc GR . P E 1
H10C H 0.5906 0.5556 0.4327 0.079 Uiso 0.65 1 calc GR . P E 1
C15 C 0.9064(11) 0.7155(10) 0.8817(9) 0.069(3) Uani 0.5 1 d D . P D 2
H15A H 0.8982 0.7617 0.8594 0.103 Uiso 0.5 1 calc GR . P D 2
H15B H 0.9401 0.7194 0.9178 0.103 Uiso 0.5 1 calc GR . P D 2
H15C H 0.8745 0.7007 0.9010 0.103 Uiso 0.5 1 calc GR . P D 2
C8 C 0.6698(5) 0.5463(9) 0.5516(6) 0.053(2) Uani 0.65 1 d D . P E 1
H8A H 0.6481 0.5730 0.5796 0.063 Uiso 0.65 1 calc R . P E 1
H8B H 0.6527 0.4986 0.5421 0.063 Uiso 0.65 1 calc R . P E 1
C02I C 0.6290(6) 0.8882(9) 0.3790(9) 0.121(3) Uani 0.85 1 d D . P . .
H02S H 0.6417 0.8462 0.4078 0.145 Uiso 0.85 1 calc R . P . .
H02T H 0.6232 0.8733 0.3311 0.145 Uiso 0.85 1 calc R . P . .
C22 C 1.0669(10) 0.7154(16) 0.5039(9) 0.074(3) Uani 0.5 1 d D . P F 2
H22A H 1.1074 0.7244 0.5155 0.111 Uiso 0.5 1 calc GR . P F 2
H22B H 1.0487 0.7502 0.4702 0.111 Uiso 0.5 1 calc GR . P F 2
H22C H 1.0600 0.6673 0.4853 0.111 Uiso 0.5 1 calc GR . P F 2
C02K C 0.7277(5) 0.7323(7) 0.3459(6) 0.097(4) Uani 1 1 d . . . . .
H02K H 0.7559 0.7352 0.3180 0.145 Uiso 1 1 calc GR . . . .
H02L H 0.7057 0.7763 0.3413 0.145 Uiso 1 1 calc GR . . . .
H02M H 0.7027 0.6919 0.3310 0.145 Uiso 1 1 calc GR . . . .
C02L C 0.5507(6) 0.9581(7) 0.5980(7) 0.107(4) Uani 1 1 d . . . . .
H02P H 0.5588 0.9464 0.5538 0.160 Uiso 1 1 calc GR . . . .
H02Q H 0.5099 0.9620 0.5937 0.160 Uiso 1 1 calc GR . . . .
H02R H 0.5654 0.9205 0.6305 0.160 Uiso 1 1 calc GR . . . .
C9 C 0.6423(10) 0.5877(14) 0.5289(9) 0.053(2) Uani 0.35 1 d D . P E 2
H9A H 0.6614 0.6345 0.5349 0.063 Uiso 0.35 1 calc R . P E 2
H9B H 0.6236 0.5801 0.5673 0.063 Uiso 0.35 1 calc R . P E 2
C16 C 0.9169(9) 0.5847(9) 0.8636(10) 0.069(3) Uani 0.5 1 d D . P D 2
H16A H 0.8805 0.5757 0.8753 0.103 Uiso 0.5 1 calc GR . P D 2
H16B H 0.9467 0.5830 0.9047 0.103 Uiso 0.5 1 calc GR . P D 2
H16C H 0.9240 0.5483 0.8318 0.103 Uiso 0.5 1 calc GR . P D 2
O02P O 0.6692(5) 0.9407(6) 0.3920(6) 0.121(3) Uani 0.85 1 d D . P . .
H02U H 0.6798 0.9446 0.4342 0.181 Uiso 0.85 1 d R . P . .
C21 C 1.0734(8) 0.6686(11) 0.6221(10) 0.074(3) Uani 0.5 1 d D . P F 2
H21A H 1.0721 0.6211 0.6020 0.111 Uiso 0.5 1 calc GR . P F 2
H21B H 1.0550 0.6676 0.6608 0.111 Uiso 0.5 1 calc GR . P F 2
H21C H 1.1126 0.6835 0.6373 0.111 Uiso 0.5 1 calc GR . P F 2
C20 C 1.0473(11) 0.8037(8) 0.5612(12) 0.074(3) Uani 0.5 1 d D . P F 1
H20A H 1.0862 0.8184 0.5791 0.111 Uiso 0.5 1 calc GR . P F 1
H20B H 1.0224 0.8275 0.5865 0.111 Uiso 0.5 1 calc GR . P F 1
H20C H 1.0363 0.8168 0.5133 0.111 Uiso 0.5 1 calc GR . P F 1
C02S C 0.5742(7) 0.9158(9) 0.3935(9) 0.121(3) Uani 0.85 1 d D . P . .
H02V H 0.5588 0.9524 0.3603 0.181 Uiso 0.85 1 calc GR . P . .
H02W H 0.5811 0.9362 0.4391 0.181 Uiso 0.85 1 calc GR . P . .
H02X H 0.5473 0.8765 0.3905 0.181 Uiso 0.85 1 calc GR . P . .
O1 O 0.8062(9) 0.9784(11) 0.5680(10) 0.118(5) Uani 0.45 1 d . . P . .
H1 H 0.8039 1.0226 0.5729 0.177 Uiso 0.45 1 d R . P . .
C0AA C 0.8472(15) 0.9686(17) 0.5325(16) 0.118(5) Uani 0.45 1 d . . P . .
H0AA H 0.8385 1.0005 0.4927 0.142 Uiso 0.45 1 calc R . P . .
H0AB H 0.8434 0.9193 0.5149 0.142 Uiso 0.45 1 calc R . P . .
C11 C 0.9109(14) 0.9801(16) 0.5662(15) 0.118(5) Uani 0.45 1 d . . P . .
H11A H 0.9272 1.0155 0.5404 0.177 Uiso 0.45 1 calc GR . P . .
H11B H 0.9312 0.9350 0.5667 0.177 Uiso 0.45 1 calc GR . P . .
H11C H 0.9142 0.9970 0.6128 0.177 Uiso 0.45 1 calc GR . P . .
C1AA C 0.8158(11) 1.1803(12) 0.5828(13) 0.092(5) Uani 0.4 1 d D . P . .
H1AD H 0.7873 1.2185 0.5721 0.111 Uiso 0.4 1 calc R . P . .
H1AE H 0.8353 1.1764 0.5448 0.111 Uiso 0.4 1 calc R . P . .
O3 O 0.7883(7) 1.1132(8) 0.5914(10) 0.092(5) Uani 0.4 1 d D . P . .
H3 H 0.7646 1.1209 0.6153 0.138 Uiso 0.4 1 d R . P . .
C3 C 0.8573(10) 1.1981(13) 0.6468(14) 0.092(5) Uani 0.4 1 d D . P . .
H3A H 0.8937 1.2098 0.6360 0.138 Uiso 0.4 1 calc GR . P . .
H3B H 0.8618 1.1571 0.6774 0.138 Uiso 0.4 1 calc GR . P . .
H3C H 0.8437 1.2389 0.6687 0.138 Uiso 0.4 1 calc GR . P . .
C5 C 0.7868(16) 0.457(2) 0.3862(11) 0.064(11) Uani 0.25 1 d D . P B 2
H5A H 0.8249 0.4447 0.3801 0.077 Uiso 0.25 1 calc R . P B 2
H5B H 0.7727 0.4992 0.3581 0.077 Uiso 0.25 1 calc R . P B 2
C7 C 0.7456(4) 0.4157(8) 0.3470(5) 0.046(4) Uani 0.75 1 d D . P B 1
H7A H 0.7552 0.4621 0.3293 0.055 Uiso 0.75 1 calc R . P B 1
H7B H 0.7514 0.3782 0.3148 0.055 Uiso 0.75 1 calc R . P B 1
C12 C 0.6833(9) 0.5314(14) 0.5273(10) 0.053(2) Uani 0.35 1 d D . P E 2
H12A H 0.6653 0.4842 0.5272 0.063 Uiso 0.35 1 calc R . P E 2
H12B H 0.6989 0.5356 0.4861 0.063 Uiso 0.35 1 calc R . P E 2
C13 C 0.6685(5) 0.5842(8) 0.4878(6) 0.053(2) Uani 0.65 1 d D . P E 1
H13A H 0.6879 0.5552 0.4590 0.063 Uiso 0.65 1 calc R . P E 1
H13B H 0.6894 0.6295 0.4977 0.063 Uiso 0.65 1 calc R . P E 1
C14 C 0.5988(8) 0.587(2) 0.4626(12) 0.053(2) Uani 0.35 1 d D . P E 2
H14A H 0.6166 0.6012 0.4256 0.079 Uiso 0.35 1 calc GR . P E 2
H14B H 0.5682 0.6195 0.4655 0.079 Uiso 0.35 1 calc GR . P E 2
H14C H 0.5838 0.5384 0.4540 0.079 Uiso 0.35 1 calc GR . P E 2
C18 C 0.9126(10) 0.7386(8) 0.8588(10) 0.069(3) Uani 0.5 1 d D . P D 1
H18A H 0.9157 0.7734 0.8238 0.103 Uiso 0.5 1 calc GR . P D 1
H18B H 0.9434 0.7457 0.8982 0.103 Uiso 0.5 1 calc GR . P D 1
H18C H 0.8765 0.7447 0.8723 0.103 Uiso 0.5 1 calc GR . P D 1
C19 C 0.9039(9) 0.6097(11) 0.8850(9) 0.069(3) Uani 0.5 1 d D . P D 1
H19A H 0.8699 0.6255 0.8993 0.103 Uiso 0.5 1 calc GR . P D 1
H19B H 0.9357 0.6103 0.9239 0.103 Uiso 0.5 1 calc GR . P D 1
H19C H 0.8984 0.5613 0.8669 0.103 Uiso 0.5 1 calc GR . P D 1
C1A C 0.9762(8) 0.6508(13) 0.8179(17) 0.069(3) Uani 0.5 1 d D . P D 1
H1AA H 0.9793 0.6045 0.7967 0.103 Uiso 0.5 1 calc GR . P D 1
H1AB H 1.0033 0.6532 0.8613 0.103 Uiso 0.5 1 calc GR . P D 1
H1AC H 0.9843 0.6887 0.7881 0.103 Uiso 0.5 1 calc GR . P D 1
C1B C 1.0502(11) 0.7994(8) 0.5931(12) 0.074(3) Uani 0.5 1 d D . P F 2
H1BA H 1.0882 0.8153 0.5917 0.111 Uiso 0.5 1 calc GR . P F 2
H1BB H 1.0446 0.8025 0.6396 0.111 Uiso 0.5 1 calc GR . P F 2
H1BC H 1.0227 0.8298 0.5637 0.111 Uiso 0.5 1 calc GR . P F 2
C1C C 1.0679(9) 0.7022(12) 0.6427(8) 0.074(3) Uani 0.5 1 d D . P F 1
H1CA H 1.0644 0.6509 0.6489 0.111 Uiso 0.5 1 calc GR . P F 1
H1CB H 1.0479 0.7277 0.6728 0.111 Uiso 0.5 1 calc GR . P F 1
H1CC H 1.1077 0.7156 0.6536 0.111 Uiso 0.5 1 calc GR . P F 1
C1D C 1.0799(9) 0.6953(15) 0.5218(11) 0.074(3) Uani 0.5 1 d D . P F 1
H1DA H 1.0590 0.6969 0.4748 0.111 Uiso 0.5 1 calc GR . P F 1
H1DB H 1.0916 0.6463 0.5339 0.111 Uiso 0.5 1 calc GR . P F 1
H1DC H 1.1133 0.7258 0.5269 0.111 Uiso 0.5 1 calc GR . P F 1
C6 C 1.0093(7) 0.4781(10) 0.6974(10) 0.087(3) Uani 0.6 1 d D . P G 1
H6A H 1.0351 0.4576 0.6714 0.131 Uiso 0.6 1 calc GR . P G 1
H6B H 1.0287 0.4833 0.7448 0.131 Uiso 0.6 1 calc GR . P G 1
H6C H 0.9966 0.5249 0.6789 0.131 Uiso 0.6 1 calc GR . P G 1
C1E C 0.9318(7) 0.4495(11) 0.7560(7) 0.087(3) Uani 0.6 1 d D . P G 1
H1EA H 0.9211 0.4999 0.7529 0.131 Uiso 0.6 1 calc GR . P G 1
H1EB H 0.9596 0.4413 0.7979 0.131 Uiso 0.6 1 calc GR . P G 1
H1EC H 0.8985 0.4203 0.7559 0.131 Uiso 0.6 1 calc GR . P G 1
C6A C 0.9731(9) 0.3500(8) 0.7038(10) 0.087(3) Uani 0.6 1 d D . P G 1
H6AA H 0.9394 0.3229 0.7070 0.131 Uiso 0.6 1 calc GR . P G 1
H6AB H 1.0015 0.3443 0.7457 0.131 Uiso 0.6 1 calc GR . P G 1
H6AC H 0.9881 0.3323 0.6656 0.131 Uiso 0.6 1 calc GR . P G 1
C25 C 0.9417(12) 0.3885(16) 0.7520(11) 0.087(3) Uani 0.4 1 d D . P G 2
H25A H 0.9167 0.4183 0.7723 0.131 Uiso 0.4 1 calc GR . P G 2
H25B H 0.9757 0.3775 0.7861 0.131 Uiso 0.4 1 calc GR . P G 2
H25C H 0.9225 0.3443 0.7353 0.131 Uiso 0.4 1 calc GR . P G 2
C24 C 1.0004(11) 0.3765(15) 0.6685(13) 0.087(3) Uani 0.4 1 d D . P G 2
H24A H 0.9797 0.3361 0.6447 0.131 Uiso 0.4 1 calc GR . P G 2
H24B H 1.0279 0.3592 0.7078 0.131 Uiso 0.4 1 calc GR . P G 2
H24C H 1.0199 0.4018 0.6379 0.131 Uiso 0.4 1 calc GR . P G 2
C23 C 0.9899(12) 0.4992(12) 0.7100(17) 0.087(3) Uani 0.4 1 d D . P G 2
H23A H 1.0143 0.5074 0.6779 0.131 Uiso 0.4 1 calc GR . P G 2
H23B H 1.0128 0.4970 0.7560 0.131 Uiso 0.4 1 calc GR . P G 2
H23C H 0.9629 0.5383 0.7069 0.131 Uiso 0.4 1 calc GR . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.047(7) 3_666 ?
Ir1 N3 2.113(7) . ?
Ir1 N1 2.021(7) . ?
Ir1 N4 2.132(6) . ?
Ir1 C2 2.022(8) 3_666 ?
Ir1 C1 2.001(9) . ?
O003 C00M 1.377(9) . ?
O003 C8 1.448(12) . ?
O003 C12 1.453(17) . ?
O004 C014 1.403(9) . ?
O004 C0 1.476(11) . ?
O004 C5 1.43(2) . ?
O005 C00I 1.433(9) . ?
O005 C00L 1.394(9) . ?
N2 Ir1 2.047(6) 3_666 ?
N2 N00E 1.309(9) . ?
N2 C01F 1.364(10) . ?
N3 C00Q 1.333(10) . ?
N3 C01B 1.338(10) . ?
O008 C01L 1.377(9) . ?
O008 C029 1.481(10) . ?
N009 N1 1.307(8) . ?
N009 N00B 1.334(9) . ?
N1 C00F 1.356(9) . ?
N00B C00N 1.464(10) . ?
N00B C01G 1.374(10) . ?
N4 C00S 1.359(10) . ?
N4 C00T 1.313(10) . ?
N00D N00E 1.337(10) . ?
N00D C020 1.348(12) . ?
N00D C4 1.49(2) . ?
N00D C7 1.481(11) . ?
C00F C016 1.466(11) . ?
C00F C01G 1.372(11) . ?
C00G C00L 1.398(11) . ?
C00G C00R 1.532(11) . ?
C00G C01I 1.380(11) . ?
C2 Ir1 2.022(8) 3_666 ?
C2 C01H 1.415(11) . ?
C2 C01N 1.395(11) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C00N 1.517(11) . ?
O00J H00G 0.8702 . ?
O00J H00H 0.8707 . ?
C1 C016 1.440(11) . ?
C1 C01J 1.388(11) . ?
C00L C01X 1.384(11) . ?
C00M C00O 1.389(11) . ?
C00M C00Z 1.386(11) . ?
C00N H00C 0.9900 . ?
C00N H00D 0.9900 . ?
C00O C011 1.405(11) . ?
C00O C019 1.522(11) . ?
C00P C00R 1.524(11) . ?
C00P C01L 1.396(12) . ?
C00P C01W 1.385(11) . ?
C00Q C00S 1.446(11) . ?
C00Q C023 1.405(12) . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00S C010 1.401(11) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.385(11) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.391(11) . ?
C00U C00Z 1.396(11) . ?
C00V C011 1.368(11) . ?
C00V C01M 1.535(11) . ?
C00W H00W 0.9500 . ?
C00W C01D 1.383(11) . ?
C00X H00X 0.9500 . ?
C00X C01N 1.385(11) . ?
C00X C021 1.368(12) . ?
C00Y C017 1.382(11) . ?
C00Y C01L 1.404(11) . ?
C00Y C01R 1.497(11) . ?
C00Z C01A 1.517(11) . ?
C010 H010 0.9500 . ?
C010 C01D 1.371(11) . ?
C011 H011 0.9500 . ?
O012 H012 0.8396 . ?
O012 C02B 1.477(14) . ?
C013 H013 0.9500 . ?
C013 C018 1.375(11) . ?
C013 C01X 1.391(11) . ?
C014 C01C 1.386(11) . ?
C014 C01E 1.390(11) . ?
C015 H015 0.9500 . ?
C015 C01C 1.381(11) . ?
C015 C01S 1.385(11) . ?
C016 C01U 1.373(11) . ?
C017 H017 0.9500 . ?
C017 C01O 1.393(12) . ?
C018 C01I 1.389(12) . ?
C018 C01P 1.542(12) . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
C019 C01X 1.523(11) . ?
C01A H01C 0.9900 . ?
C01A H01D 0.9900 . ?
C01A C01E 1.511(10) . ?
C01B H01E 0.9500 . ?
C01B C01V 1.393(13) . ?
C01C C01R 1.502(11) . ?
C01D H01F 0.9500 . ?
C01E C01K 1.389(11) . ?
C01F C01H 1.435(11) . ?
C01F C020 1.397(11) . ?
C01G H01G 0.9500 . ?
C01H C01Q 1.382(12) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C025 1.376(11) . ?
C01K H01K 0.9500 . ?
C01K C01S 1.389(11) . ?
C01M C01T 1.562(13) . ?
C01M C02D 1.532(13) . ?
C01M C02E 1.536(13) . ?
C01N H01N 0.9500 . ?
C01O C01W 1.415(11) . ?
C01O C028 1.545(12) . ?
C01P C17 1.552(13) . ?
C01P C15 1.530(13) . ?
C01P C16 1.575(13) . ?
C01P C18 1.595(13) . ?
C01P C19 1.542(13) . ?
C01P C1A 1.541(13) . ?
C01Q H01Q 0.9500 . ?
C01Q C021 1.391(12) . ?
C01R H01H 0.9900 . ?
C01R H01L 0.9900 . ?
C01S C026 1.530(12) . ?
C01T H01M 0.9800 . ?
C01T H01O 0.9800 . ?
C01T H01P 0.9800 . ?
C01U H01U 0.9500 . ?
C01U C027 1.375(12) . ?
C01V H01V 0.9500 . ?
C01V C024 1.374(14) . ?
C01W H01W 0.9500 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C7 1.516(13) . ?
O01Z H01R 0.8695 . ?
O01Z H01S 0.8966 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.51(2) . ?
C023 H023 0.9500 . ?
C023 C024 1.396(14) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C027 1.378(12) . ?
C026 C6 1.546(13) . ?
C026 C1E 1.593(12) . ?
C026 C6A 1.527(13) . ?
C026 C25 1.534(15) . ?
C026 C24 1.575(15) . ?
C026 C23 1.541(15) . ?
C027 H027 0.9500 . ?
C028 C22 1.555(14) . ?
C028 C21 1.551(14) . ?
C028 C20 1.551(14) . ?
C028 C1B 1.536(14) . ?
C028 C1C 1.544(14) . ?
C028 C1D 1.535(14) . ?
C029 H02A 0.9900 . ?
C029 H02B 0.9900 . ?
C029 C02A 1.516(15) . ?
C02A H02C 0.9900 . ?
C02A H02D 0.9900 . ?
C02A C02K 1.515(14) . ?
C02B H02N 0.9900 . ?
C02B H02O 0.9900 . ?
C02B C02L 1.458(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C02D H02E 0.9800 . ?
C02D H02F 0.9800 . ?
C02D H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02E H02J 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C13 1.513(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C13 1.469(14) . ?
C02I H02S 0.9900 . ?
C02I H02T 0.9900 . ?
C02I O02P 1.377(13) . ?
C02I C02S 1.517(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C02K H02K 0.9800 . ?
C02K H02L 0.9800 . ?
C02K H02M 0.9800 . ?
C02L H02P 0.9800 . ?
C02L H02Q 0.9800 . ?
C02L H02R 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.461(19) . ?
C9 C14 1.52(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O02P H02U 0.8398 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C02S H02V 0.9800 . ?
C02S H02W 0.9800 . ?
C02S H02X 0.9800 . ?
O1 H1 0.8404 . ?
O1 C0AA 1.36(3) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C11 1.57(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1AA H1AD 0.9900 . ?
C1AA H1AE 0.9900 . ?
C1AA O3 1.456(17) . ?
C1AA C3 1.502(18) . ?
O3 H3 0.8396 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ir1 N3 96.9(3) 3_666 . ?
N2 Ir1 N4 87.4(2) 3_666 . ?
N3 Ir1 N4 76.0(3) . . ?
N1 Ir1 N2 172.1(3) . 3_666 ?
N1 Ir1 N3 89.4(3) . . ?
N1 Ir1 N4 98.7(3) . . ?
N1 Ir1 C2 94.5(3) . 3_666 ?
C2 Ir1 N2 79.4(3) 3_666 3_666 ?
C2 Ir1 N3 175.7(3) 3_666 . ?
C2 Ir1 N4 101.6(3) 3_666 . ?
C1 Ir1 N2 94.1(3) . 3_666 ?
C1 Ir1 N3 97.9(3) . . ?
C1 Ir1 N1 80.3(3) . . ?
C1 Ir1 N4 173.8(3) . . ?
C1 Ir1 C2 84.6(3) . 3_666 ?
C00M O003 C8 109.2(7) . . ?
C00M O003 C12 120.0(13) . . ?
C014 O004 C0 107.8(7) . . ?
C014 O004 C5 130.0(17) . . ?
C00L O005 C00I 112.3(6) . . ?
N00E N2 Ir1 131.1(6) . 3_666 ?
N00E N2 C01F 113.7(7) . . ?
C01F N2 Ir1 115.1(5) . 3_666 ?
C00Q N3 Ir1 116.1(6) . . ?
C00Q N3 C01B 119.3(8) . . ?
C01B N3 Ir1 124.5(6) . . ?
C01L O008 C029 113.8(6) . . ?
N1 N009 N00B 104.6(6) . . ?
N009 N1 Ir1 131.9(5) . . ?
N009 N1 C00F 112.2(7) . . ?
C00F N1 Ir1 115.9(5) . . ?
N009 N00B C00N 119.2(7) . . ?
N009 N00B C01G 112.7(7) . . ?
C01G N00B C00N 127.7(7) . . ?
C00S N4 Ir1 114.1(5) . . ?
C00T N4 Ir1 127.0(6) . . ?
C00T N4 C00S 118.6(7) . . ?
N00E N00D C020 113.4(7) . . ?
N00E N00D C4 103.1(16) . . ?
N00E N00D C7 124.4(9) . . ?
C020 N00D C4 143.3(16) . . ?
C020 N00D C7 121.3(9) . . ?
N2 N00E N00D 103.7(7) . . ?
N1 C00F C016 116.5(7) . . ?
N1 C00F C01G 107.0(7) . . ?
C01G C00F C016 136.5(8) . . ?
C00L C00G C00R 121.0(8) . . ?
C01I C00G C00L 118.6(8) . . ?
C01I C00G C00R 120.4(8) . . ?
C01H C2 Ir1 116.0(6) . 3_666 ?
C01N C2 Ir1 128.3(6) . 3_666 ?
C01N C2 C01H 115.4(8) . . ?
O005 C00I H00A 109.4 . . ?
O005 C00I H00B 109.4 . . ?
O005 C00I C00N 111.1(7) . . ?
H00A C00I H00B 108.0 . . ?
C00N C00I H00A 109.4 . . ?
C00N C00I H00B 109.4 . . ?
H00G O00J H00H 109.4 . . ?
C016 C1 Ir1 116.1(6) . . ?
C01J C1 Ir1 129.3(7) . . ?
C01J C1 C016 114.6(8) . . ?
O005 C00L C00G 121.3(7) . . ?
C01X C00L O005 117.6(7) . . ?
C01X C00L C00G 121.1(7) . . ?
O003 C00M C00O 118.3(8) . . ?
O003 C00M C00Z 119.8(7) . . ?
C00Z C00M C00O 121.8(8) . . ?
N00B C00N C00I 112.1(7) . . ?
N00B C00N H00C 109.2 . . ?
N00B C00N H00D 109.2 . . ?
C00I C00N H00C 109.2 . . ?
C00I C00N H00D 109.2 . . ?
H00C C00N H00D 107.9 . . ?
C00M C00O C011 117.6(8) . . ?
C00M C00O C019 121.2(8) . . ?
C011 C00O C019 121.1(8) . . ?
C01L C00P C00R 120.8(8) . . ?
C01W C00P C00R 119.8(9) . . ?
C01W C00P C01L 119.3(8) . . ?
N3 C00Q C00S 115.7(8) . . ?
N3 C00Q C023 120.7(9) . . ?
C023 C00Q C00S 123.4(8) . . ?
C00G C00R H00E 109.4 . . ?
C00G C00R H00F 109.4 . . ?
C00P C00R C00G 111.1(7) . . ?
C00P C00R H00E 109.4 . . ?
C00P C00R H00F 109.4 . . ?
H00E C00R H00F 108.0 . . ?
N4 C00S C00Q 115.6(7) . . ?
N4 C00S C010 120.2(8) . . ?
C010 C00S C00Q 124.1(8) . . ?
N4 C00T H00T 117.9 . . ?
N4 C00T C00W 124.2(8) . . ?
C00W C00T H00T 117.9 . . ?
C00V C00U H00U 118.8 . . ?
C00V C00U C00Z 122.5(8) . . ?
C00Z C00U H00U 118.8 . . ?
C00U C00V C01M 119.5(8) . . ?
C011 C00V C00U 117.4(8) . . ?
C011 C00V C01M 123.0(8) . . ?
C00T C00W H00W 121.1 . . ?
C01D C00W C00T 117.8(8) . . ?
C01D C00W H00W 121.1 . . ?
C01N C00X H00X 119.9 . . ?
C021 C00X H00X 119.9 . . ?
C021 C00X C01N 120.1(8) . . ?
C017 C00Y C01L 117.6(8) . . ?
C017 C00Y C01R 121.6(8) . . ?
C01L C00Y C01R 120.2(7) . . ?
C00M C00Z C00U 117.8(8) . . ?
C00M C00Z C01A 120.0(8) . . ?
C00U C00Z C01A 121.9(8) . . ?
C00S C010 H010 120.0 . . ?
C01D C010 C00S 120.0(8) . . ?
C01D C010 H010 120.0 . . ?
C00O C011 H011 118.6 . . ?
C00V C011 C00O 122.8(8) . . ?
C00V C011 H011 118.6 . . ?
C02B O012 H012 106.1 . . ?
C018 C013 H013 118.4 . . ?
C018 C013 C01X 123.3(8) . . ?
C01X C013 H013 118.4 . . ?
C01C C014 O004 119.7(7) . . ?
C01C C014 C01E 122.1(7) . . ?
C01E C014 O004 118.2(7) . . ?
C01C C015 H015 118.4 . . ?
C01C C015 C01S 123.2(8) . . ?
C01S C015 H015 118.4 . . ?
C1 C016 C00F 111.2(7) . . ?
C01U C016 C00F 125.9(8) . . ?
C01U C016 C1 122.9(8) . . ?
C00Y C017 H017 118.3 . . ?
C00Y C017 C01O 123.4(8) . . ?
C01O C017 H017 118.3 . . ?
C013 C018 C01I 117.5(8) . . ?
C013 C018 C01P 121.6(8) . . ?
C01I C018 C01P 120.8(7) . . ?
C00O C019 H01A 109.4 . . ?
C00O C019 H01B 109.4 . . ?
C00O C019 C01X 111.2(7) . . ?
H01A C019 H01B 108.0 . . ?
C01X C019 H01A 109.4 . . ?
C01X C019 H01B 109.4 . . ?
C00Z C01A H01C 109.8 . . ?
C00Z C01A H01D 109.8 . . ?
H01C C01A H01D 108.3 . . ?
C01E C01A C00Z 109.2(7) . . ?
C01E C01A H01C 109.8 . . ?
C01E C01A H01D 109.8 . . ?
N3 C01B H01E 118.4 . . ?
N3 C01B C01V 123.2(9) . . ?
C01V C01B H01E 118.4 . . ?
C014 C01C C01R 124.2(7) . . ?
C015 C01C C014 117.8(7) . . ?
C015 C01C C01R 117.8(7) . . ?
C00W C01D H01F 120.5 . . ?
C010 C01D C00W 119.0(8) . . ?
C010 C01D H01F 120.5 . . ?
C014 C01E C01A 122.8(7) . . ?
C01K C01E C014 117.1(7) . . ?
C01K C01E C01A 119.8(7) . . ?
N2 C01F C01H 116.7(7) . . ?
N2 C01F C020 104.5(8) . . ?
C020 C01F C01H 138.7(9) . . ?
N00B C01G H01G 128.3 . . ?
C00F C01G N00B 103.5(7) . . ?
C00F C01G H01G 128.3 . . ?
C2 C01H C01F 112.8(8) . . ?
C01Q C01H C2 122.7(8) . . ?
C01Q C01H C01F 124.4(8) . . ?
C00G C01I C018 121.5(8) . . ?
C00G C01I H01I 119.2 . . ?
C018 C01I H01I 119.2 . . ?
C1 C01J H01J 118.7 . . ?
C025 C01J C1 122.6(9) . . ?
C025 C01J H01J 118.7 . . ?
C01E C01K H01K 118.4 . . ?
C01E C01K C01S 123.3(8) . . ?
C01S C01K H01K 118.4 . . ?
O008 C01L C00P 119.0(8) . . ?
O008 C01L C00Y 119.7(8) . . ?
C00P C01L C00Y 121.2(8) . . ?
C00V C01M C01T 106.9(7) . . ?
C00V C01M C02E 111.9(7) . . ?
C02D C01M C00V 110.8(8) . . ?
C02D C01M C01T 110.0(8) . . ?
C02D C01M C02E 109.9(9) . . ?
C02E C01M C01T 107.2(9) . . ?
C2 C01N H01N 118.7 . . ?
C00X C01N C2 122.5(8) . . ?
C00X C01N H01N 118.7 . . ?
C017 C01O C01W 117.1(8) . . ?
C017 C01O C028 123.3(8) . . ?
C01W C01O C028 119.4(8) . . ?
C018 C01P C17 109.9(14) . . ?
C018 C01P C16 109.5(10) . . ?
C018 C01P C18 100.7(10) . . ?
C018 C01P C19 113.9(10) . . ?
C17 C01P C16 107.2(11) . . ?
C15 C01P C018 110.7(11) . . ?
C15 C01P C17 111.7(16) . . ?
C15 C01P C16 107.8(12) . . ?
C19 C01P C18 105.6(12) . . ?
C1A C01P C018 115.9(14) . . ?
C1A C01P C18 107.0(12) . . ?
C1A C01P C19 112.3(11) . . ?
C01H C01Q H01Q 120.5 . . ?
C01H C01Q C021 119.1(9) . . ?
C021 C01Q H01Q 120.5 . . ?
C00Y C01R C01C 110.3(7) . . ?
C00Y C01R H01H 109.6 . . ?
C00Y C01R H01L 109.6 . . ?
C01C C01R H01H 109.6 . . ?
C01C C01R H01L 109.6 . . ?
H01H C01R H01L 108.1 . . ?
C015 C01S C01K 116.4(8) . . ?
C015 C01S C026 123.2(8) . . ?
C01K C01S C026 120.3(8) . . ?
C01M C01T H01M 109.5 . . ?
C01M C01T H01O 109.5 . . ?
C01M C01T H01P 109.5 . . ?
H01M C01T H01O 109.5 . . ?
H01M C01T H01P 109.5 . . ?
H01O C01T H01P 109.5 . . ?
C016 C01U H01U 120.3 . . ?
C016 C01U C027 119.3(9) . . ?
C027 C01U H01U 120.3 . . ?
C01B C01V H01V 121.0 . . ?
C024 C01V C01B 118.1(10) . . ?
C024 C01V H01V 121.0 . . ?
C00P C01W C01O 121.2(9) . . ?
C00P C01W H01W 119.4 . . ?
C01O C01W H01W 119.4 . . ?
C00L C01X C013 117.1(7) . . ?
C00L C01X C019 123.3(8) . . ?
C013 C01X C019 119.5(8) . . ?
O004 C0 H0A 110.2 . . ?
O004 C0 H0B 110.2 . . ?
O004 C0 C7 107.8(10) . . ?
H0A C0 H0B 108.5 . . ?
C7 C0 H0A 110.2 . . ?
C7 C0 H0B 110.2 . . ?
H01R O01Z H01S 110.3 . . ?
N00D C020 C01F 104.7(8) . . ?
N00D C020 H020 127.6 . . ?
C01F C020 H020 127.6 . . ?
C00X C021 C01Q 120.1(9) . . ?
C00X C021 H021 120.0 . . ?
C01Q C021 H021 120.0 . . ?
N00D C4 H4A 108.8 . . ?
N00D C4 H4B 108.8 . . ?
N00D C4 C5 114(3) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C00Q C023 H023 120.3 . . ?
C024 C023 C00Q 119.5(10) . . ?
C024 C023 H023 120.3 . . ?
C01V C024 C023 119.0(10) . . ?
C01V C024 H024 120.5 . . ?
C023 C024 H024 120.5 . . ?
C01J C025 H025 119.6 . . ?
C01J C025 C027 120.7(8) . . ?
C027 C025 H025 119.6 . . ?
C01S C026 C6 113.3(10) . . ?
C01S C026 C1E 108.1(9) . . ?
C01S C026 C25 118.0(12) . . ?
C01S C026 C24 102.5(11) . . ?
C01S C026 C23 108.2(14) . . ?
C6 C026 C1E 105.1(10) . . ?
C6A C026 C01S 111.0(10) . . ?
C6A C026 C6 114.1(13) . . ?
C6A C026 C1E 104.4(12) . . ?
C25 C026 C24 103.6(17) . . ?
C25 C026 C23 116.8(18) . . ?
C23 C026 C24 105.9(18) . . ?
C01U C027 C025 119.9(9) . . ?
C01U C027 H027 120.1 . . ?
C025 C027 H027 120.1 . . ?
C01O C028 C22 107.2(12) . . ?
C01O C028 C21 106.6(10) . . ?
C01O C028 C20 111.4(12) . . ?
C21 C028 C22 108.5(13) . . ?
C1B C028 C01O 114.4(11) . . ?
C1B C028 C22 107.7(15) . . ?
C1B C028 C21 112.2(14) . . ?
C1C C028 C01O 110.0(10) . . ?
C1C C028 C20 108.0(14) . . ?
C1D C028 C01O 115.3(13) . . ?
C1D C028 C20 101.3(15) . . ?
C1D C028 C1C 110.4(13) . . ?
O008 C029 H02A 109.2 . . ?
O008 C029 H02B 109.2 . . ?
O008 C029 C02A 111.9(8) . . ?
H02A C029 H02B 107.9 . . ?
C02A C029 H02A 109.2 . . ?
C02A C029 H02B 109.2 . . ?
C029 C02A H02C 109.6 . . ?
C029 C02A H02D 109.6 . . ?
H02C C02A H02D 108.1 . . ?
C02K C02A C029 110.3(10) . . ?
C02K C02A H02C 109.6 . . ?
C02K C02A H02D 109.6 . . ?
O012 C02B H02N 110.3 . . ?
O012 C02B H02O 110.3 . . ?
H02N C02B H02O 108.5 . . ?
C02L C02B O012 107.1(11) . . ?
C02L C02B H02N 110.3 . . ?
C02L C02B H02O 110.3 . . ?
C01P C17 H17A 109.5 . . ?
C01P C17 H17B 109.5 . . ?
C01P C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C01M C02D H02E 109.5 . . ?
C01M C02D H02F 109.5 . . ?
C01M C02D H02G 109.5 . . ?
H02E C02D H02F 109.5 . . ?
H02E C02D H02G 109.5 . . ?
H02F C02D H02G 109.5 . . ?
C01M C02E H02H 109.5 . . ?
C01M C02E H02I 109.5 . . ?
C01M C02E H02J 109.5 . . ?
H02H C02E H02I 109.5 . . ?
H02H C02E H02J 109.5 . . ?
H02I C02E H02J 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
C01P C15 H15A 109.5 . . ?
C01P C15 H15B 109.5 . . ?
C01P C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O003 C8 H8A 109.9 . . ?
O003 C8 H8B 109.9 . . ?
O003 C8 C13 108.7(10) . . ?
H8A C8 H8B 108.3 . . ?
C13 C8 H8A 109.9 . . ?
C13 C8 H8B 109.9 . . ?
H02S C02I H02T 108.2 . . ?
O02P C02I H02S 109.7 . . ?
O02P C02I H02T 109.7 . . ?
O02P C02I C02S 109.7(14) . . ?
C02S C02I H02S 109.7 . . ?
C02S C02I H02T 109.7 . . ?
C028 C22 H22A 109.5 . . ?
C028 C22 H22B 109.5 . . ?
C028 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C02A C02K H02K 109.5 . . ?
C02A C02K H02L 109.5 . . ?
C02A C02K H02M 109.5 . . ?
H02K C02K H02L 109.5 . . ?
H02K C02K H02M 109.5 . . ?
H02L C02K H02M 109.5 . . ?
C02B C02L H02P 109.5 . . ?
C02B C02L H02Q 109.5 . . ?
C02B C02L H02R 109.5 . . ?
H02P C02L H02Q 109.5 . . ?
H02P C02L H02R 109.5 . . ?
H02Q C02L H02R 109.5 . . ?
H9A C9 H9B 108.3 . . ?
C12 C9 H9A 109.9 . . ?
C12 C9 H9B 109.9 . . ?
C12 C9 C14 109(2) . . ?
C14 C9 H9A 109.9 . . ?
C14 C9 H9B 109.9 . . ?
C01P C16 H16A 109.5 . . ?
C01P C16 H16B 109.5 . . ?
C01P C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C02I O02P H02U 108.1 . . ?
C028 C21 H21A 109.5 . . ?
C028 C21 H21B 109.5 . . ?
C028 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C028 C20 H20A 109.5 . . ?
C028 C20 H20B 109.5 . . ?
C028 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C02I C02S H02V 109.5 . . ?
C02I C02S H02W 109.5 . . ?
C02I C02S H02X 109.5 . . ?
H02V C02S H02W 109.5 . . ?
H02V C02S H02X 109.5 . . ?
H02W C02S H02X 109.5 . . ?
C0AA O1 H1 105.8 . . ?
O1 C0AA H0AA 107.0 . . ?
O1 C0AA H0AB 107.0 . . ?
O1 C0AA C11 121(3) . . ?
H0AA C0AA H0AB 106.8 . . ?
C11 C0AA H0AA 107.0 . . ?
C11 C0AA H0AB 107.0 . . ?
C0AA C11 H11A 109.5 . . ?
C0AA C11 H11B 109.5 . . ?
C0AA C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H1AD C1AA H1AE 108.2 . . ?
O3 C1AA H1AD 109.8 . . ?
O3 C1AA H1AE 109.8 . . ?
O3 C1AA C3 109.5(16) . . ?
C3 C1AA H1AD 109.8 . . ?
C3 C1AA H1AE 109.8 . . ?
C1AA O3 H3 107.9 . . ?
C1AA C3 H3A 109.5 . . ?
C1AA C3 H3B 109.5 . . ?
C1AA C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O004 C5 C4 98(3) . . ?
O004 C5 H5A 112.1 . . ?
O004 C5 H5B 112.1 . . ?
C4 C5 H5A 112.1 . . ?
C4 C5 H5B 112.1 . . ?
H5A C5 H5B 109.8 . . ?
N00D C7 C0 108.7(8) . . ?
N00D C7 H7A 109.9 . . ?
N00D C7 H7B 109.9 . . ?
C0 C7 H7A 109.9 . . ?
C0 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O003 C12 C9 107.3(15) . . ?
O003 C12 H12A 110.2 . . ?
O003 C12 H12B 110.2 . . ?
C9 C12 H12A 110.2 . . ?
C9 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C10 C13 H13A 109.0 . . ?
C10 C13 H13B 109.0 . . ?
C8 C13 C10 112.9(11) . . ?
C8 C13 H13A 109.0 . . ?
C8 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C01P C18 H18A 109.5 . . ?
C01P C18 H18B 109.5 . . ?
C01P C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C01P C19 H19A 109.5 . . ?
C01P C19 H19B 109.5 . . ?
C01P C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C01P C1A H1AA 109.5 . . ?
C01P C1A H1AB 109.5 . . ?
C01P C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C028 C1B H1BA 109.5 . . ?
C028 C1B H1BB 109.5 . . ?
C028 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C028 C1C H1CA 109.5 . . ?
C028 C1C H1CB 109.5 . . ?
C028 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C028 C1D H1DA 109.5 . . ?
C028 C1D H1DB 109.5 . . ?
C028 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C026 C6 H6A 109.5 . . ?
C026 C6 H6B 109.5 . . ?
C026 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C026 C1E H1EA 109.5 . . ?
C026 C1E H1EB 109.5 . . ?
C026 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C026 C6A H6AA 109.5 . . ?
C026 C6A H6AB 109.5 . . ?
C026 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C026 C25 H25A 109.5 . . ?
C026 C25 H25B 109.5 . . ?
C026 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C026 C24 H24A 109.5 . . ?
C026 C24 H24B 109.5 . . ?
C026 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C026 C23 H23A 109.5 . . ?
C026 C23 H23B 109.5 . . ?
C026 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O00J H00G O012 0.87 1.98 2.816(12) 159.6 .
O012 H012 Cl02 0.84 2.25 3.080(10) 167.4 .
O01Z H01R O012 0.87 2.09 2.930(15) 162.8 .
O01Z H01S O1 0.90 1.75 2.65(2) 176.6 .
O02P H02U O01Z 0.84 1.97 2.812(16) 174.4 .
O1 H1 O3 0.84 1.80 2.63(3) 169.1 .
O3 H3 Cl02 0.84 2.28 3.121(17) 175.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 N00E N00D 175.5(5) 3_666 . . . ?
Ir1 N2 C01F C01H 0.5(9) 3_666 . . . ?
Ir1 N2 C01F C020 -176.4(5) 3_666 . . . ?
Ir1 N3 C00Q C00S -8.0(9) . . . . ?
Ir1 N3 C00Q C023 176.3(7) . . . . ?
Ir1 N3 C01B C01V -178.8(7) . . . . ?
Ir1 N1 C00F C016 0.2(9) . . . . ?
Ir1 N1 C00F C01G 179.4(5) . . . . ?
Ir1 N4 C00S C00Q 14.1(8) . . . . ?
Ir1 N4 C00S C010 -169.5(6) . . . . ?
Ir1 N4 C00T C00W 171.8(6) . . . . ?
Ir1 C2 C01H C01F 0.0(9) 3_666 . . . ?
Ir1 C2 C01H C01Q 177.5(6) 3_666 . . . ?
Ir1 C2 C01N C00X -176.1(6) 3_666 . . . ?
Ir1 C1 C016 C00F 1.7(9) . . . . ?
Ir1 C1 C016 C01U -178.5(7) . . . . ?
Ir1 C1 C01J C025 177.0(7) . . . . ?
O003 C00M C00O C011 -177.6(6) . . . . ?
O003 C00M C00O C019 -1.4(11) . . . . ?
O003 C00M C00Z C00U 179.1(7) . . . . ?
O003 C00M C00Z C01A 6.0(11) . . . . ?
O003 C8 C13 C10 -174.8(13) . . . . ?
O004 C014 C01C C015 -178.3(7) . . . . ?
O004 C014 C01C C01R 7.0(12) . . . . ?
O004 C014 C01E C01A -8.8(12) . . . . ?
O004 C014 C01E C01K 177.0(7) . . . . ?
O004 C0 C7 N00D -75.3(13) . . . . ?
O005 C00I C00N N00B 77.5(9) . . . . ?
O005 C00L C01X C013 -171.5(7) . . . . ?
O005 C00L C01X C019 11.7(12) . . . . ?
N2 C01F C01H C2 -0.3(10) . . . . ?
N2 C01F C01H C01Q -177.8(7) . . . . ?
N2 C01F C020 N00D 0.0(9) . . . . ?
N3 C00Q C00S N4 -4.2(10) . . . . ?
N3 C00Q C00S C010 179.6(7) . . . . ?
N3 C00Q C023 C024 3.6(14) . . . . ?
N3 C01B C01V C024 1.6(15) . . . . ?
O008 C029 C02A C02K -177.2(9) . . . . ?
N009 N1 C00F C016 -179.2(7) . . . . ?
N009 N1 C00F C01G -0.1(9) . . . . ?
N009 N00B C00N C00I -136.2(8) . . . . ?
N009 N00B C01G C00F -0.1(9) . . . . ?
N1 N009 N00B C00N -172.5(6) . . . . ?
N1 N009 N00B C01G 0.1(8) . . . . ?
N1 C00F C016 C1 -1.2(11) . . . . ?
N1 C00F C016 C01U 179.0(8) . . . . ?
N1 C00F C01G N00B 0.1(9) . . . . ?
N00B N009 N1 Ir1 -179.4(5) . . . . ?
N00B N009 N1 C00F 0.0(8) . . . . ?
N4 C00S C010 C01D -2.9(11) . . . . ?
N4 C00T C00W C01D -3.2(13) . . . . ?
N00D C4 C5 O004 85(4) . . . . ?
N00E N2 C01F C01H 177.3(6) . . . . ?
N00E N2 C01F C020 0.5(9) . . . . ?
N00E N00D C020 C01F -0.5(9) . . . . ?
N00E N00D C4 C5 -152(3) . . . . ?
N00E N00D C7 C0 -61.6(14) . . . . ?
C00F C016 C01U C027 -179.3(9) . . . . ?
C00G C00L C01X C013 8.3(12) . . . . ?
C00G C00L C01X C019 -168.5(8) . . . . ?
C2 C01H C01Q C021 -0.7(13) . . . . ?
C00I O005 C00L C00G -70.6(9) . . . . ?
C00I O005 C00L C01X 109.2(8) . . . . ?
C1 C016 C01U C027 1.0(14) . . . . ?
C1 C01J C025 C027 1.4(15) . . . . ?
C00L O005 C00I C00N -162.3(7) . . . . ?
C00L C00G C00R C00P -119.9(9) . . . . ?
C00L C00G C01I C018 2.8(13) . . . . ?
C00M O003 C8 C13 -170.1(11) . . . . ?
C00M O003 C12 C9 104(2) . . . . ?
C00M C00O C011 C00V -0.6(11) . . . . ?
C00M C00O C019 C01X -71.8(10) . . . . ?
C00M C00Z C01A C01E 72.3(10) . . . . ?
C00N N00B C01G C00F 171.7(7) . . . . ?
C00O C00M C00Z C00U 3.2(12) . . . . ?
C00O C00M C00Z C01A -170.0(7) . . . . ?
C00O C019 C01X C00L 110.6(9) . . . . ?
C00O C019 C01X C013 -66.1(10) . . . . ?
C00Q N3 C01B C01V -0.4(13) . . . . ?
C00Q C00S C010 C01D 173.1(7) . . . . ?
C00Q C023 C024 C01V -2.3(16) . . . . ?
C00R C00G C00L O005 -9.8(12) . . . . ?
C00R C00G C00L C01X 170.4(8) . . . . ?
C00R C00G C01I C018 -177.1(8) . . . . ?
C00R C00P C01L O008 5.8(11) . . . . ?
C00R C00P C01L C00Y -170.9(7) . . . . ?
C00R C00P C01W C01O 176.0(8) . . . . ?
C00S N4 C00T C00W -1.4(12) . . . . ?
C00S C00Q C023 C024 -171.8(9) . . . . ?
C00S C010 C01D C00W -1.7(12) . . . . ?
C00T N4 C00S C00Q -171.9(7) . . . . ?
C00T N4 C00S C010 4.5(11) . . . . ?
C00T C00W C01D C010 4.7(12) . . . . ?
C00U C00V C011 C00O 1.0(12) . . . . ?
C00U C00V C01M C01T -73.9(10) . . . . ?
C00U C00V C01M C02D 166.2(8) . . . . ?
C00U C00V C01M C02E 43.2(11) . . . . ?
C00U C00Z C01A C01E -100.6(9) . . . . ?
C00V C00U C00Z C00M -2.8(12) . . . . ?
C00V C00U C00Z C01A 170.2(7) . . . . ?
C00Y C017 C01O C01W 4.1(13) . . . . ?
C00Y C017 C01O C028 179.2(8) . . . . ?
C00Z C00M C00O C011 -1.6(11) . . . . ?
C00Z C00M C00O C019 174.6(7) . . . . ?
C00Z C00U C00V C011 0.7(12) . . . . ?
C00Z C00U C00V C01M 179.4(7) . . . . ?
C00Z C01A C01E C014 -124.6(8) . . . . ?
C00Z C01A C01E C01K 49.4(10) . . . . ?
C011 C00O C019 C01X 104.2(8) . . . . ?
C011 C00V C01M C01T 104.7(10) . . . . ?
C011 C00V C01M C02D -15.2(12) . . . . ?
C011 C00V C01M C02E -138.2(9) . . . . ?
C013 C018 C01I C00G 4.7(13) . . . . ?
C013 C018 C01P C17 156.8(13) . . . . ?
C013 C018 C01P C15 -79.4(14) . . . . ?
C013 C018 C01P C16 39.3(13) . . . . ?
C013 C018 C01P C18 -103.0(12) . . . . ?
C013 C018 C01P C19 9.5(14) . . . . ?
C013 C018 C01P C1A 142.0(13) . . . . ?
C014 O004 C0 C7 -168.8(7) . . . . ?
C014 O004 C5 C4 115(2) . . . . ?
C014 C01C C01R C00Y 117.8(9) . . . . ?
C014 C01E C01K C01S 2.0(12) . . . . ?
C015 C01C C01R C00Y -57.0(10) . . . . ?
C015 C01S C026 C6 9.8(14) . . . . ?
C015 C01S C026 C1E 125.8(11) . . . . ?
C015 C01S C026 C6A -120.2(13) . . . . ?
C015 C01S C026 C25 173.0(16) . . . . ?
C015 C01S C026 C24 -74.0(16) . . . . ?
C015 C01S C026 C23 37.6(17) . . . . ?
C016 C00F C01G N00B 179.0(9) . . . . ?
C016 C1 C01J C025 -0.7(13) . . . . ?
C016 C01U C027 C025 -0.3(14) . . . . ?
C017 C00Y C01L O008 177.7(7) . . . . ?
C017 C00Y C01L C00P -5.6(12) . . . . ?
C017 C00Y C01R C01C 103.0(9) . . . . ?
C017 C01O C01W C00P -4.1(12) . . . . ?
C017 C01O C028 C22 45.2(15) . . . . ?
C017 C01O C028 C21 -70.8(13) . . . . ?
C017 C01O C028 C20 138.7(12) . . . . ?
C017 C01O C028 C1B 164.5(12) . . . . ?
C017 C01O C028 C1C -101.6(13) . . . . ?
C017 C01O C028 C1D 24.0(16) . . . . ?
C018 C013 C01X C00L -0.4(13) . . . . ?
C018 C013 C01X C019 176.5(8) . . . . ?
C019 C00O C011 C00V -176.7(7) . . . . ?
C01A C01E C01K C01S -172.4(8) . . . . ?
C01B N3 C00Q C00S 173.5(7) . . . . ?
C01B N3 C00Q C023 -2.2(12) . . . . ?
C01B C01V C024 C023 -0.2(16) . . . . ?
C01C C014 C01E C01A 169.7(8) . . . . ?
C01C C014 C01E C01K -4.4(12) . . . . ?
C01C C015 C01S C01K -2.9(13) . . . . ?
C01C C015 C01S C026 -178.7(8) . . . . ?
C01E C014 C01C C015 3.2(12) . . . . ?
C01E C014 C01C C01R -171.6(8) . . . . ?
C01E C01K C01S C015 1.6(13) . . . . ?
C01E C01K C01S C026 177.5(8) . . . . ?
C01F N2 N00E N00D -0.7(8) . . . . ?
C01F C01H C01Q C021 176.5(8) . . . . ?
C01G N00B C00N C00I 52.4(11) . . . . ?
C01G C00F C016 C1 179.9(10) . . . . ?
C01G C00F C016 C01U 0.2(16) . . . . ?
C01H C2 C01N C00X -2.4(11) . . . . ?
C01H C01F C020 N00D -175.8(9) . . . . ?
C01H C01Q C021 C00X -2.2(13) . . . . ?
C01I C00G C00L O005 170.3(7) . . . . ?
C01I C00G C00L C01X -9.5(12) . . . . ?
C01I C00G C00R C00P 60.1(11) . . . . ?
C01I C018 C01P C17 -27.4(15) . . . . ?
C01I C018 C01P C15 96.5(13) . . . . ?
C01I C018 C01P C16 -144.8(11) . . . . ?
C01I C018 C01P C18 72.8(12) . . . . ?
C01I C018 C01P C19 -174.6(11) . . . . ?
C01I C018 C01P C1A -42.1(14) . . . . ?
C01J C1 C016 C00F 179.8(7) . . . . ?
C01J C1 C016 C01U -0.5(13) . . . . ?
C01J C025 C027 C01U -0.9(15) . . . . ?
C01K C01S C026 C6 -165.8(11) . . . . ?
C01K C01S C026 C1E -49.8(12) . . . . ?
C01K C01S C026 C6A 64.2(14) . . . . ?
C01K C01S C026 C25 -2.6(19) . . . . ?
C01K C01S C026 C24 110.3(15) . . . . ?
C01K C01S C026 C23 -138.1(16) . . . . ?
C01L O008 C029 C02A -93.4(9) . . . . ?
C01L C00P C00R C00G 80.6(10) . . . . ?
C01L C00P C01W C01O -0.6(12) . . . . ?
C01L C00Y C017 C01O 0.6(12) . . . . ?
C01L C00Y C01R C01C -67.3(9) . . . . ?
C01M C00V C011 C00O -177.6(7) . . . . ?
C01N C2 C01H C01F -174.6(7) . . . . ?
C01N C2 C01H C01Q 2.9(11) . . . . ?
C01N C00X C021 C01Q 2.7(13) . . . . ?
C01P C018 C01I C00G -171.3(8) . . . . ?
C01R C00Y C017 C01O -170.0(8) . . . . ?
C01R C00Y C01L O008 -11.5(11) . . . . ?
C01R C00Y C01L C00P 165.2(7) . . . . ?
C01S C015 C01C C014 0.7(12) . . . . ?
C01S C015 C01C C01R 175.8(8) . . . . ?
C01W C00P C00R C00G -95.8(10) . . . . ?
C01W C00P C01L O008 -177.7(7) . . . . ?
C01W C00P C01L C00Y 5.6(12) . . . . ?
C01W C01O C028 C22 -139.9(13) . . . . ?
C01W C01O C028 C21 104.1(12) . . . . ?
C01W C01O C028 C20 -46.3(14) . . . . ?
C01W C01O C028 C1B -20.5(15) . . . . ?
C01W C01O C028 C1C 73.4(13) . . . . ?
C01W C01O C028 C1D -161.0(13) . . . . ?
C01X C013 C018 C01I -6.0(13) . . . . ?
C01X C013 C018 C01P 170.0(8) . . . . ?
C0 O004 C014 C01C 101.6(9) . . . . ?
C0 O004 C014 C01E -79.8(9) . . . . ?
C020 N00D N00E N2 0.7(9) . . . . ?
C020 N00D C4 C5 23(5) . . . . ?
C020 N00D C7 C0 129.3(10) . . . . ?
C020 C01F C01H C2 175.1(9) . . . . ?
C020 C01F C01H C01Q -2.4(16) . . . . ?
C021 C00X C01N C2 -0.3(13) . . . . ?
C4 N00D N00E N2 177(2) . . . . ?
C4 N00D C020 C01F -175(3) . . . . ?
C023 C00Q C00S N4 171.3(8) . . . . ?
C023 C00Q C00S C010 -4.9(13) . . . . ?
C028 C01O C01W C00P -179.4(8) . . . . ?
C029 O008 C01L C00P 110.1(9) . . . . ?
C029 O008 C01L C00Y -73.2(10) . . . . ?
C8 O003 C00M C00O -89.0(10) . . . . ?
C8 O003 C00M C00Z 95.0(10) . . . . ?
C5 O004 C014 C01C 50(2) . . . . ?
C5 O004 C014 C01E -131(2) . . . . ?
C7 N00D N00E N2 -169.1(8) . . . . ?
C7 N00D C020 C01F 169.7(8) . . . . ?
C12 O003 C00M C00O -117.6(13) . . . . ?
C12 O003 C00M C00Z 66.3(13) . . . . ?
C14 C9 C12 O003 173(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.083 0.055 0.417 20.3 1.5 ?
2 0.083 -0.055 0.583 20.3 1.6 ?
3 -0.083 0.445 0.917 20.3 1.5 ?
4 0.083 0.555 0.083 20.3 1.6 ?
5 0.152 0.050 0.258 102.0 25.9 ?
6 0.152 0.450 0.758 102.0 25.9 ?
7 0.221 0.100 0.600 11.1 1.5 ?
8 0.221 0.400 0.100 11.1 1.6 ?
9 0.273 0.740 0.534 10.6 0.0 ?
10 0.273 0.760 0.034 10.6 0.0 ?
11 0.497 0.160 0.511 16.5 1.6 ?
12 0.497 0.340 0.011 16.5 1.6 ?
13 0.503 0.660 0.989 16.5 1.4 ?
14 0.503 0.840 0.489 16.5 1.4 ?
15 0.727 0.240 0.966 10.6 0.0 ?
16 0.727 0.260 0.466 10.6 0.0 ?
17 0.779 0.600 0.900 11.1 1.5 ?
18 0.779 0.900 0.400 11.1 1.5 ?
19 0.848 -0.050 0.742 102.0 25.4 ?
20 0.848 0.550 0.242 102.0 25.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, C2H5OH, H2O'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_v854
_database_code_depnum_ccdc_archive 'CCDC 2045272'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C148 H184 Cl2 Ir2 N12 O16, 7.9(C H2 Cl2), 9.7(C H4 O)'
_chemical_formula_sum            'C165.60 H238.60 Cl17.80 Ir2 N12 O25.70'
_chemical_formula_weight         3824.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0463(7)
_cell_length_b                   20.2747(12)
_cell_length_c                   20.6481(11)
_cell_angle_alpha                103.234(2)
_cell_angle_beta                 106.527(2)
_cell_angle_gamma                96.082(2)
_cell_volume                     5010.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.6482
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1422 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.8092. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1978
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON III area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'mixed mode'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25258
_reflns_number_total             29156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         3.402
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         29156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+11.3535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C033) = Uanis(C02Y) = Uanis(C02M)
Uanis(C02T) = Uanis(C02Z) = Uanis(C034) = Uanis(C02X)
Uanis(C02I) = Uanis(C02M) = Uanis(C033) = Uanis(C02Y)
3. Others
 Fixed Sof: Cl06(0.85) Cl07(0.85) Cl0A(0.85) Cl(0.85) Cl3(0.75) Cl2(0.75)
 Cl5(0.5) Cl6(0.5) O02L(0.85) H9AA(0.85) C02P(0.85) H4BA(0.85) HH(0.85)
 C02V(0.85) H3BA(0.85) HM(0.85) C035(0.75) H03V(0.75) H03W(0.75) C7(0.5)
 H7A(0.5) H7B(0.5) C9(0.85) H9A(0.85) H9B(0.85) H9C(0.85)
4.a Riding coordinates:
 O02A(H7AA), O02J(H8AA), O02L(H9AA), O02Q(H0BA), O02R(H1BA)
4.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C011(H01A,H01B), C01C(H01D,H01E), C01F(H01F,H01G), C01G(H01H,
 H01I), C01H(H01J,H01K), C01O(H01L,H01M), C01Q(H01O,H01Q), C020(H02A,H02B),
 C026(H02F,H02G), C028(H02H,H02I), C02K(H02Z,HB), C02N(H2BA,HE), C02P(H4BA,HH),
 C02V(H3BA,HM), C035(H03V,H03W), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C016(H016),
 C01A(H01C), C01N(H01N), C01P(H01P), C01R(H01R), C01U(H01U), C01W(H01W),
 C023(H023), C024(H024)
4.d Idealised Me refined as rotating group:
 C021(H02C,H02D,H02E), C029(H02J,H02K,H02L), C02C(H02M,H02N,H02O), C02D(H02P,
 H02Q,H02R), C02E(H02S,H02T,H02U), C02F(H02V,H02W,H02X), C02H(H02Y,H,HA),
 C02M(H02,HC,HD), C02O(H0AA,HF,HG), C02S(H1AA,HI,HJ), C02U(H2AA,HK,HL),
 C02W(H3AA,HN,HO), C02X(H4AA,HP,HQ), C02Y(H5AA,HR,HS), C02Z(H6AA,HT,HU),
 C030(H03A,H03B,H03C), C032(H03M,H03N,H03O), C033(H03D,H03E,H03F), C034(H03G,
 H03H,H03I), C036(H03P,H03Q,H03R), C037(H03S,H03T,H03U), C038(H03J,H03K,H03L),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.59694(2) 0.44238(2) 0.47638(2) 0.01379(4) Uani 1 1 d . . . . .
Cl1 Cl 0.48575(6) 0.45873(4) 0.55834(4) 0.01583(13) Uani 1 1 d . . . . .
Cl03 Cl 0.42787(10) 0.84604(7) 0.93781(8) 0.0499(3) Uani 1 1 d . . . . .
Cl05 Cl 0.46771(12) 0.86900(8) 0.81255(8) 0.0541(3) Uani 1 1 d . . . . .
Cl06 Cl 0.23530(13) 0.29824(9) 0.45754(9) 0.0511(4) Uani 0.85 1 d . . P . .
Cl07 Cl 0.2968(2) 0.62748(13) 0.26211(12) 0.0934(9) Uani 0.85 1 d . . P . .
Cl0A Cl 0.20447(17) 0.30432(16) 0.59349(13) 0.0893(8) Uani 0.85 1 d . . P . .
O009 O 0.93388(18) 0.63969(12) 0.82035(12) 0.0167(4) Uani 1 1 d . . . . .
O00A O 0.96251(19) 0.80756(13) 0.81040(13) 0.0197(5) Uani 1 1 d . . . . .
O00B O 0.8979(2) 0.47031(15) 0.29591(13) 0.0226(5) Uani 1 1 d . . . . .
O00C O 0.71764(19) 0.60208(13) 0.85420(12) 0.0189(5) Uani 1 1 d . . . . .
N1 N 0.7318(2) 0.50871(14) 0.54430(14) 0.0146(5) Uani 1 1 d . . . . .
O00E O 0.78012(19) 0.76854(13) 0.87205(13) 0.0193(5) Uani 1 1 d . . . . .
Cl Cl 0.5100(2) 0.70934(14) 0.3386(2) 0.1046(10) Uani 0.85 1 d . . P . .
N2 N 0.5201(2) 0.63300(15) 0.59579(14) 0.0165(5) Uani 1 1 d . . . . .
O00H O 0.7095(2) 0.37665(15) 0.23506(13) 0.0251(5) Uani 1 1 d . . . . .
Cl3 Cl -0.0839(2) 0.83346(17) 0.35678(16) 0.0859(8) Uani 0.75 1 d . . P . .
N00K N 0.6411(2) 0.69877(15) 0.68487(16) 0.0203(6) Uani 1 1 d . . . . .
N00L N 0.7598(2) 0.53990(15) 0.61161(14) 0.0161(5) Uani 1 1 d . . . . .
N00M N 0.8620(2) 0.57263(15) 0.62823(14) 0.0158(5) Uani 1 1 d . . . . .
N00N N 0.5976(2) 0.63234(14) 0.65240(14) 0.0163(5) Uani 1 1 d . . . . .
O00O O 0.1288(2) 0.70948(16) 0.39133(16) 0.0312(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0392(3) 0.92013(14) 0.49692(17) 0.0988(10) Uani 0.75 1 d . . P . .
Cl5 Cl 0.3239(3) 0.3482(2) 0.83630(19) 0.0724(10) Uani 0.5 1 d . . P . .
C00R C 0.5127(3) 0.69886(18) 0.59173(19) 0.0197(6) Uani 1 1 d . . . . .
C00S C 0.6618(3) 0.40354(19) 0.34290(18) 0.0195(6) Uani 1 1 d . . . . .
H00S H 0.5952 0.3715 0.3215 0.023 Uiso 1 1 calc R . . . .
O00T O 0.2640(3) 0.82427(16) 0.45709(19) 0.0403(8) Uani 1 1 d . . . . .
C00U C 0.4194(3) 0.70416(19) 0.53581(19) 0.0216(7) Uani 1 1 d . . . . .
C00V C 0.9166(3) 0.61844(18) 0.69864(17) 0.0177(6) Uani 1 1 d . . . . .
H00A H 0.8951 0.6641 0.7013 0.021 Uiso 1 1 calc R . . . .
H00B H 0.9963 0.6248 0.7083 0.021 Uiso 1 1 calc R . . . .
C00W C 0.8148(2) 0.52086(17) 0.51751(17) 0.0157(6) Uani 1 1 d . . . . .
C00X C 0.3949(3) 0.7666(2) 0.5231(2) 0.0269(8) Uani 1 1 d . . . . .
H00X H 0.4444 0.8086 0.5484 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.5921(3) 0.74183(19) 0.6494(2) 0.0230(7) Uani 1 1 d . . . . .
H00Y H 0.6091 0.7907 0.6618 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3503(3) 0.64028(17) 0.49846(17) 0.0170(6) Uani 1 1 d . . . . .
C010 C 0.8990(3) 0.56295(18) 0.57250(17) 0.0175(6) Uani 1 1 d . . . . .
H010 H 0.9686 0.5814 0.5717 0.021 Uiso 1 1 calc R . . . .
C011 C 0.9104(3) 0.54207(18) 0.89640(18) 0.0190(6) Uani 1 1 d . . . . .
H01A H 0.9159 0.4992 0.9113 0.023 Uiso 1 1 calc R . . . .
H01B H 0.8574 0.5303 0.8485 0.023 Uiso 1 1 calc R . . . .
C012 C 0.2509(3) 0.64233(19) 0.44945(18) 0.0207(7) Uani 1 1 d . . . . .
H012 H 0.2007 0.6006 0.4242 0.025 Uiso 1 1 calc R . . . .
C013 C 0.7310(3) 0.41234(18) 0.30392(17) 0.0187(6) Uani 1 1 d . . . . .
C014 C 1.0207(3) 0.57434(18) 0.89624(17) 0.0178(6) Uani 1 1 d . . . . .
C1 C 0.6893(2) 0.44143(17) 0.41341(17) 0.0149(6) Uani 1 1 d . . . . .
C016 C 0.8591(3) 0.49636(18) 0.40420(18) 0.0181(6) Uani 1 1 d . . . . .
H016 H 0.9262 0.5279 0.4253 0.022 Uiso 1 1 calc R . . . .
C017 C 0.7908(3) 0.48640(17) 0.44386(17) 0.0170(6) Uani 1 1 d . . . . .
C018 C 1.0288(2) 0.62630(17) 0.86244(16) 0.0157(6) Uani 1 1 d . . . . .
C019 C 1.0268(3) 0.82434(17) 0.88051(17) 0.0176(6) Uani 1 1 d . . . . .
C01A C 1.2222(3) 0.65111(18) 0.91507(18) 0.0187(6) Uani 1 1 d . . . . .
H01C H 1.2907 0.6781 0.9222 0.022 Uiso 1 1 calc R . . . .
C01B C 1.1279(3) 0.66708(17) 0.87373(17) 0.0166(6) Uani 1 1 d . . . . .
C01C C 0.8871(3) 0.58897(18) 0.75372(16) 0.0176(6) Uani 1 1 d . . . . .
H01D H 0.8071 0.5782 0.7420 0.021 Uiso 1 1 calc R . . . .
H01E H 0.9160 0.5460 0.7554 0.021 Uiso 1 1 calc R . . . .
C01D C 1.0025(3) 0.87297(18) 0.93081(18) 0.0188(6) Uani 1 1 d . . . . .
C01E C 0.2249(3) 0.7041(2) 0.4375(2) 0.0245(7) Uani 1 1 d . . . . .
C01F C 1.1343(3) 0.73101(17) 0.84811(17) 0.0174(6) Uani 1 1 d . . . . .
H01F H 1.0790 0.7224 0.8014 0.021 Uiso 1 1 calc R . . . .
H01G H 1.2069 0.7425 0.8433 0.021 Uiso 1 1 calc R . . . .
C01G C 0.8998(3) 0.90394(18) 0.91308(19) 0.0207(6) Uani 1 1 d . . . . .
H01H H 0.8622 0.8886 0.8618 0.025 Uiso 1 1 calc R . . . .
H01I H 0.9195 0.9549 0.9272 0.025 Uiso 1 1 calc R . . . .
C01H C 0.7266(3) 0.71589(19) 0.75248(19) 0.0219(7) Uani 1 1 d . . . . .
H01J H 0.7953 0.7371 0.7479 0.026 Uiso 1 1 calc R . . . .
H01K H 0.7386 0.6732 0.7667 0.026 Uiso 1 1 calc R . . . .
C01I C 0.7809(3) 0.62269(18) 0.92445(18) 0.0182(6) Uani 1 1 d . . . . .
C01J C 1.2191(3) 0.59689(19) 0.94614(18) 0.0198(6) Uani 1 1 d . . . . .
C01K C 1.1145(3) 0.79096(17) 0.89981(18) 0.0175(6) Uani 1 1 d . . . . .
C01L C 0.8286(3) 0.46007(19) 0.33408(18) 0.0186(6) Uani 1 1 d . . . . .
C01M C 0.7086(3) 0.78857(19) 0.9681(2) 0.0215(7) Uani 1 1 d . . . . .
C01N C 1.1819(3) 0.81195(18) 0.96948(18) 0.0198(6) Uani 1 1 d . . . . .
H01N H 1.2419 0.7897 0.9829 0.024 Uiso 1 1 calc R . . . .
C01O C 0.5643(3) 0.5277(2) 0.7624(2) 0.0259(7) Uani 1 1 d . . . . .
H01L H 0.6103 0.5067 0.7356 0.031 Uiso 1 1 calc R . . . .
H01M H 0.5460 0.5692 0.7474 0.031 Uiso 1 1 calc R . . . .
C01P C 0.8200(3) 0.6947(2) 1.0422(2) 0.0295(8) Uani 1 1 d . . . . .
H01P H 0.8015 0.7291 1.0745 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.6974(3) 0.76504(19) 0.80826(19) 0.0218(7) Uani 1 1 d . . . . .
H01O H 0.6974 0.8110 0.7994 0.026 Uiso 1 1 calc R . . . .
H01Q H 0.6247 0.7474 0.8099 0.026 Uiso 1 1 calc R . . . .
C01R C 0.9352(3) 0.61511(19) 1.01698(18) 0.0230(7) Uani 1 1 d . . . . .
H01R H 0.9971 0.5949 1.0322 0.028 Uiso 1 1 calc R . . . .
C01S C 0.7687(3) 0.81336(18) 0.92991(18) 0.0191(6) Uani 1 1 d . . . . .
C01T C 1.1650(3) 0.86383(18) 1.02008(18) 0.0209(6) Uani 1 1 d . . . . .
C01U C 1.1165(3) 0.55990(19) 0.93702(18) 0.0203(6) Uani 1 1 d . . . . .
H01U H 1.1122 0.5240 0.9592 0.024 Uiso 1 1 calc R . . . .
C01V C 0.8243(3) 0.88124(18) 0.95141(18) 0.0191(6) Uani 1 1 d . . . . .
C01W C 1.0720(3) 0.89196(18) 0.99973(19) 0.0212(6) Uani 1 1 d . . . . .
H01W H 1.0554 0.9252 1.0341 0.025 Uiso 1 1 calc R . . . .
C01X C 0.8722(3) 0.59303(18) 0.94679(18) 0.0185(6) Uani 1 1 d . . . . .
C01Y C 0.9117(4) 0.6655(2) 1.0661(2) 0.0292(8) Uani 1 1 d . . . . .
C01Z C 0.2974(3) 0.7666(2) 0.4733(2) 0.0279(8) Uani 1 1 d . . . . .
C020 C 0.6269(3) 0.54831(19) 0.84015(19) 0.0222(7) Uani 1 1 d . . . . .
H02A H 0.5790 0.5648 0.8674 0.027 Uiso 1 1 calc R . . . .
H02B H 0.6531 0.5080 0.8543 0.027 Uiso 1 1 calc R . . . .
C021 C 0.8548(3) 0.5029(2) 0.24207(19) 0.0254(7) Uani 1 1 d . . . . .
H02C H 0.7891 0.4728 0.2074 0.038 Uiso 1 1 calc GR . . . .
H02D H 0.9091 0.5113 0.2190 0.038 Uiso 1 1 calc GR . . . .
H02E H 0.8367 0.5468 0.2629 0.038 Uiso 1 1 calc GR . . . .
C022 C 0.7515(3) 0.9032(2) 1.0497(2) 0.0245(7) Uani 1 1 d . . . . .
C023 C 0.7004(3) 0.8341(2) 1.0273(2) 0.0246(7) Uani 1 1 d . . . . .
H023 H 0.6588 0.8177 1.0533 0.029 Uiso 1 1 calc R . . . .
C024 C 0.8146(3) 0.92546(19) 1.0109(2) 0.0235(7) Uani 1 1 d . . . . .
H024 H 0.8516 0.9719 1.0258 0.028 Uiso 1 1 calc R . . . .
C025 C 1.3220(3) 0.5795(2) 0.9918(2) 0.0259(8) Uani 1 1 d . . . . .
C026 C 0.6634(3) 0.71227(19) 0.9487(2) 0.0242(7) Uani 1 1 d . . . . .
H02F H 0.6277 0.6950 0.8973 0.029 Uiso 1 1 calc R . . . .
H02G H 0.6084 0.7043 0.9719 0.029 Uiso 1 1 calc R . . . .
C027 C 1.2475(3) 0.8920(2) 1.09480(19) 0.0265(7) Uani 1 1 d . . . . .
C028 C 1.0023(3) 0.8496(2) 0.7725(2) 0.0289(8) Uani 1 1 d . . . . .
H02H H 1.0786 0.8454 0.7761 0.035 Uiso 1 1 calc R . . . .
H02I H 1.0007 0.8985 0.7929 0.035 Uiso 1 1 calc R . . . .
C029 C 0.6103(3) 0.3280(2) 0.20304(19) 0.0283(8) Uani 1 1 d . . . . .
H02J H 0.6048 0.3050 0.1546 0.042 Uiso 1 1 calc GR . . . .
H02K H 0.5488 0.3519 0.2030 0.042 Uiso 1 1 calc GR . . . .
H02L H 0.6091 0.2936 0.2295 0.042 Uiso 1 1 calc GR . . . .
O02A O 0.7605(4) 1.0122(3) 0.6490(3) 0.0742(13) Uani 1 1 d . . . . .
H7AA H 0.7358 0.9906 0.6062 0.111 Uiso 1 1 d R . . . .
C02B C 0.7554(3) 0.67375(19) 0.97161(19) 0.0221(7) Uani 1 1 d . . . . .
C02C C 1.3233(3) 0.6001(3) 1.0686(2) 0.0366(10) Uani 1 1 d . . . . .
H02M H 1.3881 0.5888 1.0986 0.055 Uiso 1 1 calc GR . . . .
H02N H 1.2580 0.5748 1.0725 0.055 Uiso 1 1 calc GR . . . .
H02O H 1.3244 0.6497 1.0835 0.055 Uiso 1 1 calc GR . . . .
C02D C 0.4600(3) 0.4764(2) 0.7462(2) 0.0340(9) Uani 1 1 d . . . . .
H02P H 0.4199 0.4646 0.6959 0.051 Uiso 1 1 calc GR . . . .
H02Q H 0.4149 0.4970 0.7731 0.051 Uiso 1 1 calc GR . . . .
H02R H 0.4783 0.4345 0.7593 0.051 Uiso 1 1 calc GR . . . .
C02E C 1.4252(3) 0.6190(3) 0.9870(3) 0.0380(11) Uani 1 1 d . . . . .
H02S H 1.4297 0.6686 1.0060 0.057 Uiso 1 1 calc GR . . . .
H02T H 1.4228 0.6094 0.9378 0.057 Uiso 1 1 calc GR . . . .
H02U H 1.4891 0.6045 1.0142 0.057 Uiso 1 1 calc GR . . . .
C02F C 1.3204(4) 0.9570(2) 1.0960(2) 0.0377(10) Uani 1 1 d . . . . .
H02V H 1.2757 0.9913 1.0847 0.057 Uiso 1 1 calc GR . . . .
H02W H 1.3581 0.9453 1.0612 0.057 Uiso 1 1 calc GR . . . .
H02X H 1.3741 0.9760 1.1428 0.057 Uiso 1 1 calc GR . . . .
Cl6 Cl 0.4362(5) 0.2348(2) 0.8165(3) 0.1004(15) Uani 0.5 1 d . . P . .
C02H C 1.3224(3) 0.5024(2) 0.9691(3) 0.0388(10) Uani 1 1 d . . . . .
H02Y H 1.3887 0.4921 0.9987 0.058 Uiso 1 1 calc GR . . . .
H H 1.3203 0.4890 0.9199 0.058 Uiso 1 1 calc GR . . . .
HA H 1.2586 0.4765 0.9741 0.058 Uiso 1 1 calc GR . . . .
C02I C 0.7454(5) 0.9530(3) 1.1158(3) 0.0510(7) Uani 1 1 d . . . . .
O02J O 0.6721(5) 0.9074(2) 0.7001(3) 0.0822(15) Uani 1 1 d . . . . .
H8AA H 0.7123 0.9282 0.6829 0.123 Uiso 1 1 d R . . . .
C02K C 0.9333(4) 0.8271(3) 0.6974(2) 0.0388(10) Uani 1 1 d . . . . .
H02Z H 0.8566 0.8293 0.6943 0.047 Uiso 1 1 calc R . . . .
HB H 0.9372 0.7787 0.6769 0.047 Uiso 1 1 calc R . . . .
O02L O 0.5850(6) 0.9500(4) 0.3956(4) 0.089(2) Uani 0.85 1 d . . P . .
H9AA H 0.5223 0.9291 0.3701 0.133 Uiso 0.85 1 d R . P . .
C02M C 0.7357(5) 1.0244(3) 1.1050(3) 0.0510(7) Uani 1 1 d . . . . .
H02 H 0.7998 1.0430 1.0947 0.077 Uiso 1 1 calc GR . . . .
HC H 0.7308 1.0552 1.1478 0.077 Uiso 1 1 calc GR . . . .
HD H 0.6701 1.0209 1.0657 0.077 Uiso 1 1 calc GR . . . .
C02N C 0.5135(3) 0.8916(2) 0.9045(3) 0.0376(10) Uani 1 1 d . . . . .
H2BA H 0.5169 0.9417 0.9227 0.045 Uiso 1 1 calc R . . . .
HE H 0.5879 0.8819 0.9210 0.045 Uiso 1 1 calc R . . . .
C02O C 0.0470(3) 0.6495(2) 0.3616(2) 0.0364(10) Uani 1 1 d . . . . .
H0AA H -0.0186 0.6602 0.3317 0.055 Uiso 1 1 calc GR . . . .
HF H 0.0298 0.6333 0.3992 0.055 Uiso 1 1 calc GR . . . .
HG H 0.0730 0.6134 0.3334 0.055 Uiso 1 1 calc GR . . . .
C02P C 0.4023(5) 0.6526(3) 0.3396(3) 0.0430(14) Uani 0.85 1 d . . P . .
H4BA H 0.4289 0.6111 0.3503 0.052 Uiso 0.85 1 calc R . P . .
HH H 0.3749 0.6745 0.3777 0.052 Uiso 0.85 1 calc R . P . .
O02Q O 0.3755(5) 0.9039(3) 0.3221(3) 0.0916(18) Uani 1 1 d . . . . .
H0BA H 0.3277 0.9259 0.3307 0.137 Uiso 1 1 d R . . . .
O02R O 0.6513(5) 0.9254(3) 0.5211(3) 0.103(2) Uani 1 1 d . . . . .
H1BA H 0.6289 0.9310 0.4807 0.154 Uiso 1 1 d R . . . .
C02S C 1.1906(4) 0.9111(3) 1.1498(2) 0.0399(10) Uani 1 1 d . . . . .
H1AA H 1.2445 0.9244 1.1968 0.060 Uiso 1 1 calc GR . . . .
HI H 1.1370 0.8713 1.1455 0.060 Uiso 1 1 calc GR . . . .
HJ H 1.1538 0.9497 1.1423 0.060 Uiso 1 1 calc GR . . . .
C02T C 0.9907(5) 0.6894(3) 1.1415(3) 0.0563(8) Uani 1 1 d . . . . .
C02U C 1.3219(4) 0.8414(3) 1.1140(2) 0.0443(12) Uani 1 1 d . . . . .
H2AA H 1.3575 0.8287 1.0783 0.066 Uiso 1 1 calc GR . . . .
HK H 1.2787 0.7999 1.1164 0.066 Uiso 1 1 calc GR . . . .
HL H 1.3772 0.8630 1.1598 0.066 Uiso 1 1 calc GR . . . .
C02V C 0.2723(6) 0.3421(3) 0.5460(3) 0.0504(15) Uani 0.85 1 d . . P . .
H3BA H 0.3515 0.3452 0.5675 0.061 Uiso 0.85 1 calc R . P . .
HM H 0.2584 0.3896 0.5500 0.061 Uiso 0.85 1 calc R . P . .
C02W C 0.3345(5) 0.8890(3) 0.4955(3) 0.0576(16) Uani 1 1 d . . . . .
H3AA H 0.3028 0.9261 0.4787 0.086 Uiso 1 1 calc GR . . . .
HN H 0.4056 0.8883 0.4885 0.086 Uiso 1 1 calc GR . . . .
HO H 0.3433 0.8968 0.5456 0.086 Uiso 1 1 calc GR . . . .
C02X C 0.9969(5) 0.6337(3) 1.1758(3) 0.0563(8) Uani 1 1 d . . . . .
H4AA H 0.9281 0.6221 1.1846 0.084 Uiso 1 1 calc GR . . . .
HP H 1.0564 0.6485 1.2205 0.084 Uiso 1 1 calc GR . . . .
HQ H 1.0102 0.5930 1.1454 0.084 Uiso 1 1 calc GR . . . .
C02Y C 0.8498(5) 0.9597(3) 1.1754(3) 0.0510(7) Uani 1 1 d . . . . .
H5AA H 0.8538 0.9153 1.1864 0.077 Uiso 1 1 calc GR . . . .
HR H 0.8503 0.9947 1.2170 0.077 Uiso 1 1 calc GR . . . .
HS H 0.9126 0.9733 1.1611 0.077 Uiso 1 1 calc GR . . . .
C02Z C 0.9739(5) 0.7560(3) 1.1822(3) 0.0563(8) Uani 1 1 d . . . . .
H6AA H 0.9799 0.7912 1.1572 0.084 Uiso 1 1 calc GR . . . .
HT H 1.0293 0.7707 1.2287 0.084 Uiso 1 1 calc GR . . . .
HU H 0.9015 0.7499 1.1875 0.084 Uiso 1 1 calc GR . . . .
C030 C 0.9695(5) 0.8722(3) 0.6551(3) 0.0532(14) Uani 1 1 d . . . . .
H03A H 0.9327 0.8507 0.6049 0.080 Uiso 1 1 calc GR . . . .
H03B H 1.0484 0.8770 0.6650 0.080 Uiso 1 1 calc GR . . . .
H03C H 0.9506 0.9178 0.6683 0.080 Uiso 1 1 calc GR . . . .
C032 C 0.5703(6) 0.9276(4) 0.6841(4) 0.0717(19) Uani 1 1 d . . . . .
H03M H 0.5493 0.9326 0.6362 0.107 Uiso 1 1 calc GR . . . .
H03N H 0.5745 0.9718 0.7173 0.107 Uiso 1 1 calc GR . . . .
H03O H 0.5160 0.8926 0.6877 0.107 Uiso 1 1 calc GR . . . .
C033 C 0.6473(5) 0.9288(3) 1.1365(3) 0.0510(7) Uani 1 1 d . . . . .
H03D H 0.5805 0.9232 1.0974 0.077 Uiso 1 1 calc GR . . . .
H03E H 0.6448 0.9632 1.1777 0.077 Uiso 1 1 calc GR . . . .
H03F H 0.6537 0.8847 1.1475 0.077 Uiso 1 1 calc GR . . . .
C034 C 1.1118(5) 0.7068(3) 1.1385(3) 0.0563(8) Uani 1 1 d . . . . .
H03G H 1.1329 0.6645 1.1167 0.084 Uiso 1 1 calc GR . . . .
H03H H 1.1622 0.7268 1.1862 0.084 Uiso 1 1 calc GR . . . .
H03I H 1.1143 0.7399 1.1107 0.084 Uiso 1 1 calc GR . . . .
C035 C 0.0074(7) 0.8377(4) 0.4390(6) 0.065(3) Uani 0.75 1 d . . P . .
H03V H -0.0247 0.8047 0.4597 0.078 Uiso 0.75 1 calc R . P . .
H03W H 0.0752 0.8237 0.4327 0.078 Uiso 0.75 1 calc R . P . .
C036 C 0.3343(9) 0.8329(4) 0.3061(5) 0.102(3) Uani 1 1 d . . . . .
H03P H 0.3326 0.8209 0.3492 0.153 Uiso 1 1 calc GR . . . .
H03Q H 0.3812 0.8064 0.2854 0.153 Uiso 1 1 calc GR . . . .
H03R H 0.2605 0.8221 0.2726 0.153 Uiso 1 1 calc GR . . . .
C037 C 0.6791(8) 0.8586(4) 0.5145(5) 0.100(3) Uani 1 1 d . . . . .
H03S H 0.6955 0.8484 0.5602 0.149 Uiso 1 1 calc GR . . . .
H03T H 0.7430 0.8574 0.4987 0.149 Uiso 1 1 calc GR . . . .
H03U H 0.6179 0.8242 0.4803 0.149 Uiso 1 1 calc GR . . . .
C038 C 0.8670(6) 1.0537(4) 0.6615(5) 0.084(2) Uani 1 1 d . . . . .
H03J H 0.9020 1.0303 0.6290 0.126 Uiso 1 1 calc GR . . . .
H03K H 0.9127 1.0597 0.7099 0.126 Uiso 1 1 calc GR . . . .
H03L H 0.8573 1.0990 0.6540 0.126 Uiso 1 1 calc GR . . . .
C7 C 0.3674(16) 0.2900(10) 0.7814(10) 0.092(5) Uiso 0.5 1 d . . P . .
H7A H 0.3031 0.2629 0.7418 0.110 Uiso 0.5 1 calc R . P . .
H7B H 0.4143 0.3156 0.7618 0.110 Uiso 0.5 1 calc R . P . .
C9 C 0.6549(13) 0.9396(10) 0.3524(9) 0.167(7) Uani 0.85 1 d . . P . .
H9A H 0.7261 0.9341 0.3807 0.251 Uiso 0.85 1 calc GR . P . .
H9B H 0.6638 0.9796 0.3340 0.251 Uiso 0.85 1 calc GR . P . .
H9C H 0.6222 0.8981 0.3132 0.251 Uiso 0.85 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.5247(8) 2_666 ?
Ir1 Cl1 2.5139(7) . ?
Ir1 N1 2.025(3) . ?
Ir1 N2 2.014(3) 2_666 ?
Ir1 C2 1.998(3) 2_666 ?
Ir1 C1 2.007(3) . ?
Cl1 Ir1 2.5247(8) 2_666 ?
Cl03 C02N 1.756(5) . ?
Cl05 C02N 1.752(5) . ?
Cl06 C02V 1.740(7) . ?
Cl07 C02P 1.714(6) . ?
Cl0A C02V 1.739(7) . ?
O009 C018 1.389(4) . ?
O009 C01C 1.437(4) . ?
O00A C019 1.392(4) . ?
O00A C028 1.433(4) . ?
O00B C01L 1.387(4) . ?
O00B C021 1.431(4) . ?
O00C C01I 1.389(4) . ?
O00C C020 1.435(4) . ?
N1 N00L 1.313(4) . ?
N1 C00W 1.374(4) . ?
O00E C01Q 1.427(4) . ?
O00E C01S 1.381(4) . ?
Cl C02P 1.727(7) . ?
N2 Ir1 2.014(3) 2_666 ?
N2 N00N 1.314(4) . ?
N2 C00R 1.369(4) . ?
O00H C013 1.372(4) . ?
O00H C029 1.424(4) . ?
Cl3 C035 1.751(10) . ?
N00K N00N 1.339(4) . ?
N00K C00Y 1.361(5) . ?
N00K C01H 1.458(4) . ?
N00L N00M 1.335(4) . ?
N00M C00V 1.462(4) . ?
N00M C010 1.352(4) . ?
O00O C01E 1.375(4) . ?
O00O C02O 1.416(5) . ?
Cl2 C035 1.747(9) . ?
Cl5 C7 1.702(19) . ?
C00R C00U 1.453(5) . ?
C00R C00Y 1.372(5) . ?
C00S H00S 0.9500 . ?
C00S C013 1.392(5) . ?
C00S C1 1.404(5) . ?
O00T C01Z 1.368(5) . ?
O00T C02W 1.431(6) . ?
C00U C00X 1.402(5) . ?
C00U C2 1.409(5) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C01C 1.520(5) . ?
C00W C010 1.368(4) . ?
C00W C017 1.447(4) . ?
C00X H00X 0.9500 . ?
C00X C01Z 1.390(5) . ?
C00Y H00Y 0.9500 . ?
C2 Ir1 1.998(3) 2_666 ?
C2 C012 1.411(4) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C014 1.518(4) . ?
C011 C01X 1.520(5) . ?
C012 H012 0.9500 . ?
C012 C01E 1.389(5) . ?
C013 C01L 1.400(5) . ?
C014 C018 1.401(5) . ?
C014 C01U 1.396(4) . ?
C1 C017 1.410(4) . ?
C016 H016 0.9500 . ?
C016 C017 1.399(4) . ?
C016 C01L 1.385(5) . ?
C018 C01B 1.387(4) . ?
C019 C01D 1.391(5) . ?
C019 C01K 1.399(5) . ?
C01A H01C 0.9500 . ?
C01A C01B 1.400(4) . ?
C01A C01J 1.397(5) . ?
C01B C01F 1.511(5) . ?
C01C H01D 0.9900 . ?
C01C H01E 0.9900 . ?
C01D C01G 1.525(5) . ?
C01D C01W 1.392(5) . ?
C01E C01Z 1.402(6) . ?
C01F H01F 0.9900 . ?
C01F H01G 0.9900 . ?
C01F C01K 1.520(5) . ?
C01G H01H 0.9900 . ?
C01G H01I 0.9900 . ?
C01G C01V 1.525(5) . ?
C01H H01J 0.9900 . ?
C01H H01K 0.9900 . ?
C01H C01Q 1.507(5) . ?
C01I C01X 1.400(5) . ?
C01I C02B 1.388(5) . ?
C01J C01U 1.403(5) . ?
C01J C025 1.532(5) . ?
C01K C01N 1.394(5) . ?
C01M C01S 1.393(5) . ?
C01M C023 1.392(5) . ?
C01M C026 1.513(5) . ?
C01N H01N 0.9500 . ?
C01N C01T 1.387(5) . ?
C01O H01L 0.9900 . ?
C01O H01M 0.9900 . ?
C01O C020 1.515(5) . ?
C01O C02D 1.526(5) . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.404(6) . ?
C01P C02B 1.400(5) . ?
C01Q H01O 0.9900 . ?
C01Q H01Q 0.9900 . ?
C01R H01R 0.9500 . ?
C01R C01X 1.387(5) . ?
C01R C01Y 1.391(6) . ?
C01S C01V 1.394(5) . ?
C01T C01W 1.394(5) . ?
C01T C027 1.545(5) . ?
C01U H01U 0.9500 . ?
C01V C024 1.392(5) . ?
C01W H01W 0.9500 . ?
C01Y C02T 1.535(6) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C022 C023 1.397(5) . ?
C022 C024 1.408(5) . ?
C022 C02I 1.529(6) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 C02C 1.540(6) . ?
C025 C02E 1.532(5) . ?
C025 C02H 1.527(6) . ?
C026 H02F 0.9900 . ?
C026 H02G 0.9900 . ?
C026 C02B 1.522(5) . ?
C027 C02F 1.532(6) . ?
C027 C02S 1.526(6) . ?
C027 C02U 1.527(6) . ?
C028 H02H 0.9900 . ?
C028 H02I 0.9900 . ?
C028 C02K 1.489(6) . ?
C029 H02J 0.9800 . ?
C029 H02K 0.9800 . ?
C029 H02L 0.9800 . ?
O02A H7AA 0.8404 . ?
O02A C038 1.468(9) . ?
C02C H02M 0.9800 . ?
C02C H02N 0.9800 . ?
C02C H02O 0.9800 . ?
C02D H02P 0.9800 . ?
C02D H02Q 0.9800 . ?
C02D H02R 0.9800 . ?
C02E H02S 0.9800 . ?
C02E H02T 0.9800 . ?
C02E H02U 0.9800 . ?
C02F H02V 0.9800 . ?
C02F H02W 0.9800 . ?
C02F H02X 0.9800 . ?
Cl6 C7 1.673(18) . ?
C02H H02Y 0.9800 . ?
C02H H 0.9800 . ?
C02H HA 0.9800 . ?
C02I C02M 1.529(8) . ?
C02I C02Y 1.522(8) . ?
C02I C033 1.527(8) . ?
O02J H8AA 0.8400 . ?
O02J C032 1.403(9) . ?
C02K H02Z 0.9900 . ?
C02K HB 0.9900 . ?
C02K C030 1.525(7) . ?
O02L H9AA 0.8401 . ?
O02L C9 1.445(14) . ?
C02M H02 0.9800 . ?
C02M HC 0.9800 . ?
C02M HD 0.9800 . ?
C02N H2BA 0.9900 . ?
C02N HE 0.9900 . ?
C02O H0AA 0.9800 . ?
C02O HF 0.9800 . ?
C02O HG 0.9800 . ?
C02P H4BA 0.9900 . ?
C02P HH 0.9900 . ?
O02Q H0BA 0.8400 . ?
O02Q C036 1.409(9) . ?
O02R H1BA 0.8402 . ?
O02R C037 1.425(9) . ?
C02S H1AA 0.9800 . ?
C02S HI 0.9800 . ?
C02S HJ 0.9800 . ?
C02T C02X 1.464(9) . ?
C02T C02Z 1.491(8) . ?
C02T C034 1.604(9) . ?
C02U H2AA 0.9800 . ?
C02U HK 0.9800 . ?
C02U HL 0.9800 . ?
C02V H3BA 0.9900 . ?
C02V HM 0.9900 . ?
C02W H3AA 0.9800 . ?
C02W HN 0.9800 . ?
C02W HO 0.9800 . ?
C02X H4AA 0.9800 . ?
C02X HP 0.9800 . ?
C02X HQ 0.9800 . ?
C02Y H5AA 0.9800 . ?
C02Y HR 0.9800 . ?
C02Y HS 0.9800 . ?
C02Z H6AA 0.9800 . ?
C02Z HT 0.9800 . ?
C02Z HU 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C032 H03M 0.9800 . ?
C032 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C033 H03D 0.9800 . ?
C033 H03E 0.9800 . ?
C033 H03F 0.9800 . ?
C034 H03G 0.9800 . ?
C034 H03H 0.9800 . ?
C034 H03I 0.9800 . ?
C035 H03V 0.9900 . ?
C035 H03W 0.9900 . ?
C036 H03P 0.9800 . ?
C036 H03Q 0.9800 . ?
C036 H03R 0.9800 . ?
C037 H03S 0.9800 . ?
C037 H03T 0.9800 . ?
C037 H03U 0.9800 . ?
C038 H03J 0.9800 . ?
C038 H03K 0.9800 . ?
C038 H03L 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Cl1 82.18(3) . 2_666 ?
N1 Ir1 Cl1 90.68(8) . 2_666 ?
N1 Ir1 Cl1 95.44(8) . . ?
N2 Ir1 Cl1 91.91(8) 2_666 . ?
N2 Ir1 Cl1 96.04(8) 2_666 2_666 ?
N2 Ir1 N1 170.65(11) 2_666 . ?
C2 Ir1 Cl1 175.21(9) 2_666 2_666 ?
C2 Ir1 Cl1 95.31(9) 2_666 . ?
C2 Ir1 N1 93.63(12) 2_666 . ?
C2 Ir1 N2 79.93(12) 2_666 2_666 ?
C2 Ir1 C1 90.25(13) 2_666 . ?
C1 Ir1 Cl1 173.27(9) . . ?
C1 Ir1 Cl1 92.53(9) . 2_666 ?
C1 Ir1 N1 80.39(12) . . ?
C1 Ir1 N2 92.79(12) . 2_666 ?
Ir1 Cl1 Ir1 97.82(3) . 2_666 ?
C018 O009 C01C 113.6(2) . . ?
C019 O00A C028 112.1(3) . . ?
C01L O00B C021 113.3(3) . . ?
C01I O00C C020 112.4(3) . . ?
N00L N1 Ir1 132.6(2) . . ?
N00L N1 C00W 111.7(3) . . ?
C00W N1 Ir1 115.5(2) . . ?
C01S O00E C01Q 113.0(3) . . ?
N00N N2 Ir1 131.8(2) . 2_666 ?
N00N N2 C00R 111.5(3) . . ?
C00R N2 Ir1 116.2(2) . 2_666 ?
C013 O00H C029 116.8(3) . . ?
N00N N00K C00Y 112.4(3) . . ?
N00N N00K C01H 118.6(3) . . ?
C00Y N00K C01H 129.0(3) . . ?
N1 N00L N00M 104.7(2) . . ?
N00L N00M C00V 119.8(3) . . ?
N00L N00M C010 112.5(3) . . ?
C010 N00M C00V 127.4(3) . . ?
N2 N00N N00K 105.0(3) . . ?
C01E O00O C02O 117.0(3) . . ?
N2 C00R C00U 114.5(3) . . ?
N2 C00R C00Y 106.6(3) . . ?
C00Y C00R C00U 138.3(3) . . ?
C013 C00S H00S 119.6 . . ?
C013 C00S C1 120.8(3) . . ?
C1 C00S H00S 119.6 . . ?
C01Z O00T C02W 116.9(3) . . ?
C00X C00U C00R 124.1(3) . . ?
C00X C00U C2 122.6(3) . . ?
C2 C00U C00R 113.2(3) . . ?
N00M C00V H00A 109.5 . . ?
N00M C00V H00B 109.5 . . ?
N00M C00V C01C 110.9(3) . . ?
H00A C00V H00B 108.0 . . ?
C01C C00V H00A 109.5 . . ?
C01C C00V H00B 109.5 . . ?
N1 C00W C017 114.8(3) . . ?
C010 C00W N1 105.8(3) . . ?
C010 C00W C017 139.3(3) . . ?
C00U C00X H00X 120.3 . . ?
C01Z C00X C00U 119.4(4) . . ?
C01Z C00X H00X 120.3 . . ?
N00K C00Y C00R 104.6(3) . . ?
N00K C00Y H00Y 127.7 . . ?
C00R C00Y H00Y 127.7 . . ?
C00U C2 Ir1 115.8(2) . 2_666 ?
C00U C2 C012 116.5(3) . . ?
C012 C2 Ir1 127.7(3) . 2_666 ?
N00M C010 C00W 105.2(3) . . ?
N00M C010 H010 127.4 . . ?
C00W C010 H010 127.4 . . ?
H01A C011 H01B 108.3 . . ?
C014 C011 H01A 109.9 . . ?
C014 C011 H01B 109.9 . . ?
C014 C011 C01X 109.0(3) . . ?
C01X C011 H01A 109.9 . . ?
C01X C011 H01B 109.9 . . ?
C2 C012 H012 119.3 . . ?
C01E C012 C2 121.3(3) . . ?
C01E C012 H012 119.3 . . ?
O00H C013 C00S 123.8(3) . . ?
O00H C013 C01L 115.7(3) . . ?
C00S C013 C01L 120.5(3) . . ?
C018 C014 C011 120.1(3) . . ?
C01U C014 C011 121.0(3) . . ?
C01U C014 C018 118.3(3) . . ?
C00S C1 Ir1 127.2(2) . . ?
C00S C1 C017 117.7(3) . . ?
C017 C1 Ir1 115.0(2) . . ?
C017 C016 H016 120.1 . . ?
C01L C016 H016 120.1 . . ?
C01L C016 C017 119.8(3) . . ?
C1 C017 C00W 114.1(3) . . ?
C016 C017 C00W 124.6(3) . . ?
C016 C017 C1 121.3(3) . . ?
O009 C018 C014 118.5(3) . . ?
C01B C018 O009 119.8(3) . . ?
C01B C018 C014 121.6(3) . . ?
O00A C019 C01K 119.3(3) . . ?
C01D C019 O00A 120.1(3) . . ?
C01D C019 C01K 120.6(3) . . ?
C01B C01A H01C 118.9 . . ?
C01J C01A H01C 118.9 . . ?
C01J C01A C01B 122.2(3) . . ?
C018 C01B C01A 118.2(3) . . ?
C018 C01B C01F 121.4(3) . . ?
C01A C01B C01F 120.2(3) . . ?
O009 C01C C00V 107.8(3) . . ?
O009 C01C H01D 110.1 . . ?
O009 C01C H01E 110.1 . . ?
C00V C01C H01D 110.1 . . ?
C00V C01C H01E 110.1 . . ?
H01D C01C H01E 108.5 . . ?
C019 C01D C01G 121.9(3) . . ?
C019 C01D C01W 118.9(3) . . ?
C01W C01D C01G 119.2(3) . . ?
O00O C01E C012 124.0(3) . . ?
O00O C01E C01Z 115.1(3) . . ?
C012 C01E C01Z 121.0(3) . . ?
C01B C01F H01F 109.7 . . ?
C01B C01F H01G 109.7 . . ?
C01B C01F C01K 109.9(3) . . ?
H01F C01F H01G 108.2 . . ?
C01K C01F H01F 109.7 . . ?
C01K C01F H01G 109.7 . . ?
C01D C01G H01H 109.7 . . ?
C01D C01G H01I 109.7 . . ?
C01D C01G C01V 109.8(3) . . ?
H01H C01G H01I 108.2 . . ?
C01V C01G H01H 109.7 . . ?
C01V C01G H01I 109.7 . . ?
N00K C01H H01J 109.4 . . ?
N00K C01H H01K 109.4 . . ?
N00K C01H C01Q 111.4(3) . . ?
H01J C01H H01K 108.0 . . ?
C01Q C01H H01J 109.4 . . ?
C01Q C01H H01K 109.4 . . ?
O00C C01I C01X 119.5(3) . . ?
C02B C01I O00C 120.1(3) . . ?
C02B C01I C01X 120.4(3) . . ?
C01A C01J C01U 117.5(3) . . ?
C01A C01J C025 122.4(3) . . ?
C01U C01J C025 120.0(3) . . ?
C019 C01K C01F 121.9(3) . . ?
C01N C01K C019 118.1(3) . . ?
C01N C01K C01F 120.0(3) . . ?
O00B C01L C013 121.4(3) . . ?
C016 C01L O00B 118.9(3) . . ?
C016 C01L C013 119.7(3) . . ?
C01S C01M C026 119.5(3) . . ?
C023 C01M C01S 118.6(3) . . ?
C023 C01M C026 121.6(3) . . ?
C01K C01N H01N 118.5 . . ?
C01T C01N C01K 122.9(3) . . ?
C01T C01N H01N 118.5 . . ?
H01L C01O H01M 108.1 . . ?
C020 C01O H01L 109.5 . . ?
C020 C01O H01M 109.5 . . ?
C020 C01O C02D 110.7(3) . . ?
C02D C01O H01L 109.5 . . ?
C02D C01O H01M 109.5 . . ?
C01Y C01P H01P 119.5 . . ?
C02B C01P H01P 119.5 . . ?
C02B C01P C01Y 120.9(4) . . ?
O00E C01Q C01H 104.4(3) . . ?
O00E C01Q H01O 110.9 . . ?
O00E C01Q H01Q 110.9 . . ?
C01H C01Q H01O 110.9 . . ?
C01H C01Q H01Q 110.9 . . ?
H01O C01Q H01Q 108.9 . . ?
C01X C01R H01R 118.6 . . ?
C01X C01R C01Y 122.8(3) . . ?
C01Y C01R H01R 118.6 . . ?
O00E C01S C01M 119.4(3) . . ?
O00E C01S C01V 118.9(3) . . ?
C01M C01S C01V 121.6(3) . . ?
C01N C01T C01W 116.9(3) . . ?
C01N C01T C027 122.1(3) . . ?
C01W C01T C027 120.9(3) . . ?
C014 C01U C01J 121.9(3) . . ?
C014 C01U H01U 119.1 . . ?
C01J C01U H01U 119.1 . . ?
C01S C01V C01G 119.9(3) . . ?
C024 C01V C01G 121.6(3) . . ?
C024 C01V C01S 118.4(3) . . ?
C01D C01W C01T 122.2(3) . . ?
C01D C01W H01W 118.9 . . ?
C01T C01W H01W 118.9 . . ?
C01I C01X C011 122.7(3) . . ?
C01R C01X C011 118.5(3) . . ?
C01R C01X C01I 118.6(3) . . ?
C01P C01Y C02T 123.7(4) . . ?
C01R C01Y C01P 117.5(4) . . ?
C01R C01Y C02T 118.7(4) . . ?
O00T C01Z C00X 124.7(4) . . ?
O00T C01Z C01E 116.1(3) . . ?
C00X C01Z C01E 119.2(3) . . ?
O00C C020 C01O 108.9(3) . . ?
O00C C020 H02A 109.9 . . ?
O00C C020 H02B 109.9 . . ?
C01O C020 H02A 109.9 . . ?
C01O C020 H02B 109.9 . . ?
H02A C020 H02B 108.3 . . ?
O00B C021 H02C 109.5 . . ?
O00B C021 H02D 109.5 . . ?
O00B C021 H02E 109.5 . . ?
H02C C021 H02D 109.5 . . ?
H02C C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C023 C022 C024 117.6(3) . . ?
C023 C022 C02I 122.2(4) . . ?
C024 C022 C02I 120.1(4) . . ?
C01M C023 C022 121.9(3) . . ?
C01M C023 H023 119.0 . . ?
C022 C023 H023 119.0 . . ?
C01V C024 C022 121.8(3) . . ?
C01V C024 H024 119.1 . . ?
C022 C024 H024 119.1 . . ?
C01J C025 C02C 108.2(3) . . ?
C02E C025 C01J 111.6(3) . . ?
C02E C025 C02C 108.5(4) . . ?
C02H C025 C01J 110.4(3) . . ?
C02H C025 C02C 109.4(4) . . ?
C02H C025 C02E 108.7(4) . . ?
C01M C026 H02F 109.8 . . ?
C01M C026 H02G 109.8 . . ?
C01M C026 C02B 109.5(3) . . ?
H02F C026 H02G 108.2 . . ?
C02B C026 H02F 109.8 . . ?
C02B C026 H02G 109.8 . . ?
C02F C027 C01T 107.5(3) . . ?
C02S C027 C01T 111.6(3) . . ?
C02S C027 C02F 108.7(4) . . ?
C02S C027 C02U 109.7(4) . . ?
C02U C027 C01T 112.2(3) . . ?
C02U C027 C02F 106.9(4) . . ?
O00A C028 H02H 109.8 . . ?
O00A C028 H02I 109.8 . . ?
O00A C028 C02K 109.5(3) . . ?
H02H C028 H02I 108.2 . . ?
C02K C028 H02H 109.8 . . ?
C02K C028 H02I 109.8 . . ?
O00H C029 H02J 109.5 . . ?
O00H C029 H02K 109.5 . . ?
O00H C029 H02L 109.5 . . ?
H02J C029 H02K 109.5 . . ?
H02J C029 H02L 109.5 . . ?
H02K C029 H02L 109.5 . . ?
C038 O02A H7AA 108.0 . . ?
C01I C02B C01P 119.8(4) . . ?
C01I C02B C026 122.4(3) . . ?
C01P C02B C026 117.7(4) . . ?
C025 C02C H02M 109.5 . . ?
C025 C02C H02N 109.5 . . ?
C025 C02C H02O 109.5 . . ?
H02M C02C H02N 109.5 . . ?
H02M C02C H02O 109.5 . . ?
H02N C02C H02O 109.5 . . ?
C01O C02D H02P 109.5 . . ?
C01O C02D H02Q 109.5 . . ?
C01O C02D H02R 109.5 . . ?
H02P C02D H02Q 109.5 . . ?
H02P C02D H02R 109.5 . . ?
H02Q C02D H02R 109.5 . . ?
C025 C02E H02S 109.5 . . ?
C025 C02E H02T 109.5 . . ?
C025 C02E H02U 109.5 . . ?
H02S C02E H02T 109.5 . . ?
H02S C02E H02U 109.5 . . ?
H02T C02E H02U 109.5 . . ?
C027 C02F H02V 109.5 . . ?
C027 C02F H02W 109.5 . . ?
C027 C02F H02X 109.5 . . ?
H02V C02F H02W 109.5 . . ?
H02V C02F H02X 109.5 . . ?
H02W C02F H02X 109.5 . . ?
C025 C02H H02Y 109.5 . . ?
C025 C02H H 109.5 . . ?
C025 C02H HA 109.5 . . ?
H02Y C02H H 109.5 . . ?
H02Y C02H HA 109.5 . . ?
H C02H HA 109.5 . . ?
C02M C02I C022 111.0(4) . . ?
C02Y C02I C022 108.5(4) . . ?
C02Y C02I C02M 108.3(5) . . ?
C02Y C02I C033 109.8(5) . . ?
C033 C02I C022 112.2(4) . . ?
C033 C02I C02M 107.0(5) . . ?
C032 O02J H8AA 109.3 . . ?
C028 C02K H02Z 109.3 . . ?
C028 C02K HB 109.3 . . ?
C028 C02K C030 111.7(4) . . ?
H02Z C02K HB 107.9 . . ?
C030 C02K H02Z 109.3 . . ?
C030 C02K HB 109.3 . . ?
C9 O02L H9AA 106.5 . . ?
C02I C02M H02 109.5 . . ?
C02I C02M HC 109.5 . . ?
C02I C02M HD 109.5 . . ?
H02 C02M HC 109.5 . . ?
H02 C02M HD 109.5 . . ?
HC C02M HD 109.5 . . ?
Cl03 C02N H2BA 109.3 . . ?
Cl03 C02N HE 109.3 . . ?
Cl05 C02N Cl03 111.8(3) . . ?
Cl05 C02N H2BA 109.3 . . ?
Cl05 C02N HE 109.3 . . ?
H2BA C02N HE 107.9 . . ?
O00O C02O H0AA 109.5 . . ?
O00O C02O HF 109.5 . . ?
O00O C02O HG 109.5 . . ?
H0AA C02O HF 109.5 . . ?
H0AA C02O HG 109.5 . . ?
HF C02O HG 109.5 . . ?
Cl07 C02P Cl 113.8(3) . . ?
Cl07 C02P H4BA 108.8 . . ?
Cl07 C02P HH 108.8 . . ?
Cl C02P H4BA 108.8 . . ?
Cl C02P HH 108.8 . . ?
H4BA C02P HH 107.7 . . ?
C036 O02Q H0BA 108.4 . . ?
C037 O02R H1BA 108.1 . . ?
C027 C02S H1AA 109.5 . . ?
C027 C02S HI 109.5 . . ?
C027 C02S HJ 109.5 . . ?
H1AA C02S HI 109.5 . . ?
H1AA C02S HJ 109.5 . . ?
HI C02S HJ 109.5 . . ?
C01Y C02T C034 108.5(5) . . ?
C02X C02T C01Y 111.9(5) . . ?
C02X C02T C02Z 116.2(5) . . ?
C02X C02T C034 102.8(5) . . ?
C02Z C02T C01Y 112.6(5) . . ?
C02Z C02T C034 103.8(5) . . ?
C027 C02U H2AA 109.5 . . ?
C027 C02U HK 109.5 . . ?
C027 C02U HL 109.5 . . ?
H2AA C02U HK 109.5 . . ?
H2AA C02U HL 109.5 . . ?
HK C02U HL 109.5 . . ?
Cl06 C02V H3BA 108.7 . . ?
Cl06 C02V HM 108.7 . . ?
Cl0A C02V Cl06 114.4(4) . . ?
Cl0A C02V H3BA 108.7 . . ?
Cl0A C02V HM 108.7 . . ?
H3BA C02V HM 107.6 . . ?
O00T C02W H3AA 109.5 . . ?
O00T C02W HN 109.5 . . ?
O00T C02W HO 109.5 . . ?
H3AA C02W HN 109.5 . . ?
H3AA C02W HO 109.5 . . ?
HN C02W HO 109.5 . . ?
C02T C02X H4AA 109.5 . . ?
C02T C02X HP 109.5 . . ?
C02T C02X HQ 109.5 . . ?
H4AA C02X HP 109.5 . . ?
H4AA C02X HQ 109.5 . . ?
HP C02X HQ 109.5 . . ?
C02I C02Y H5AA 109.5 . . ?
C02I C02Y HR 109.5 . . ?
C02I C02Y HS 109.5 . . ?
H5AA C02Y HR 109.5 . . ?
H5AA C02Y HS 109.5 . . ?
HR C02Y HS 109.5 . . ?
C02T C02Z H6AA 109.5 . . ?
C02T C02Z HT 109.5 . . ?
C02T C02Z HU 109.5 . . ?
H6AA C02Z HT 109.5 . . ?
H6AA C02Z HU 109.5 . . ?
HT C02Z HU 109.5 . . ?
C02K C030 H03A 109.5 . . ?
C02K C030 H03B 109.5 . . ?
C02K C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
O02J C032 H03M 109.5 . . ?
O02J C032 H03N 109.5 . . ?
O02J C032 H03O 109.5 . . ?
H03M C032 H03N 109.5 . . ?
H03M C032 H03O 109.5 . . ?
H03N C032 H03O 109.5 . . ?
C02I C033 H03D 109.5 . . ?
C02I C033 H03E 109.5 . . ?
C02I C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
C02T C034 H03G 109.5 . . ?
C02T C034 H03H 109.5 . . ?
C02T C034 H03I 109.5 . . ?
H03G C034 H03H 109.5 . . ?
H03G C034 H03I 109.5 . . ?
H03H C034 H03I 109.5 . . ?
Cl3 C035 H03V 109.1 . . ?
Cl3 C035 H03W 109.1 . . ?
Cl2 C035 Cl3 112.6(4) . . ?
Cl2 C035 H03V 109.1 . . ?
Cl2 C035 H03W 109.1 . . ?
H03V C035 H03W 107.8 . . ?
O02Q C036 H03P 109.5 . . ?
O02Q C036 H03Q 109.5 . . ?
O02Q C036 H03R 109.5 . . ?
H03P C036 H03Q 109.5 . . ?
H03P C036 H03R 109.5 . . ?
H03Q C036 H03R 109.5 . . ?
O02R C037 H03S 109.5 . . ?
O02R C037 H03T 109.5 . . ?
O02R C037 H03U 109.5 . . ?
H03S C037 H03T 109.5 . . ?
H03S C037 H03U 109.5 . . ?
H03T C037 H03U 109.5 . . ?
O02A C038 H03J 109.5 . . ?
O02A C038 H03K 109.5 . . ?
O02A C038 H03L 109.5 . . ?
H03J C038 H03K 109.5 . . ?
H03J C038 H03L 109.5 . . ?
H03K C038 H03L 109.5 . . ?
Cl5 C7 H7A 108.2 . . ?
Cl5 C7 H7B 108.2 . . ?
Cl6 C7 Cl5 116.5(11) . . ?
Cl6 C7 H7A 108.2 . . ?
Cl6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
O02L C9 H9A 109.5 . . ?
O02L C9 H9B 109.5 . . ?
O02L C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 N00L N00M 175.0(2) . . . . ?
Ir1 N1 C00W C010 -176.3(2) . . . . ?
Ir1 N1 C00W C017 2.5(4) . . . . ?
Ir1 N2 N00N N00K -171.7(2) 2_666 . . . ?
Ir1 N2 C00R C00U 0.8(4) 2_666 . . . ?
Ir1 N2 C00R C00Y 173.6(2) 2_666 . . . ?
Ir1 C2 C012 C01E 179.9(3) 2_666 . . . ?
Ir1 C1 C017 C00W 5.4(4) . . . . ?
Ir1 C1 C017 C016 -173.6(3) . . . . ?
O009 C018 C01B C01A -178.5(3) . . . . ?
O009 C018 C01B C01F 7.1(5) . . . . ?
O00A C019 C01D C01G 6.3(5) . . . . ?
O00A C019 C01D C01W -176.0(3) . . . . ?
O00A C019 C01K C01F -7.2(5) . . . . ?
O00A C019 C01K C01N 175.8(3) . . . . ?
O00A C028 C02K C030 177.7(4) . . . . ?
O00C C01I C01X C011 4.2(5) . . . . ?
O00C C01I C01X C01R 179.0(3) . . . . ?
O00C C01I C02B C01P -179.5(3) . . . . ?
O00C C01I C02B C026 -4.0(5) . . . . ?
N1 N00L N00M C00V 174.4(3) . . . . ?
N1 N00L N00M C010 0.3(4) . . . . ?
N1 C00W C010 N00M 0.6(4) . . . . ?
N1 C00W C017 C1 -5.1(4) . . . . ?
N1 C00W C017 C016 173.8(3) . . . . ?
O00E C01S C01V C01G -2.6(5) . . . . ?
O00E C01S C01V C024 -178.2(3) . . . . ?
N2 C00R C00U C00X 178.6(3) . . . . ?
N2 C00R C00U C2 3.4(4) . . . . ?
N2 C00R C00Y N00K -0.8(4) . . . . ?
O00H C013 C01L O00B 0.4(5) . . . . ?
O00H C013 C01L C016 -177.3(3) . . . . ?
N00K C01H C01Q O00E 171.8(3) . . . . ?
N00L N1 C00W C010 -0.5(4) . . . . ?
N00L N1 C00W C017 178.3(3) . . . . ?
N00L N00M C00V C01C 38.6(4) . . . . ?
N00L N00M C010 C00W -0.6(4) . . . . ?
N00M C00V C01C O009 -173.9(2) . . . . ?
N00N N2 C00R C00U -171.9(3) . . . . ?
N00N N2 C00R C00Y 0.8(4) . . . . ?
N00N N00K C00Y C00R 0.6(4) . . . . ?
N00N N00K C01H C01Q -123.9(3) . . . . ?
O00O C01E C01Z O00T -0.9(5) . . . . ?
O00O C01E C01Z C00X 177.4(4) . . . . ?
C00R N2 N00N N00K -0.5(3) . . . . ?
C00R C00U C00X C01Z -173.0(4) . . . . ?
C00R C00U C2 Ir1 -6.1(4) . . . 2_666 ?
C00R C00U C2 C012 172.1(3) . . . . ?
C00S C013 C01L O00B -179.1(3) . . . . ?
C00S C013 C01L C016 3.1(5) . . . . ?
C00S C1 C017 C00W -177.1(3) . . . . ?
C00S C1 C017 C016 3.9(5) . . . . ?
C00U C00R C00Y N00K 169.3(4) . . . . ?
C00U C00X C01Z O00T 179.0(4) . . . . ?
C00U C00X C01Z C01E 1.0(6) . . . . ?
C00U C2 C012 C01E 2.0(5) . . . . ?
C00V N00M C010 C00W -174.2(3) . . . . ?
C00W N1 N00L N00M 0.2(3) . . . . ?
C00X C00U C2 Ir1 178.6(3) . . . 2_666 ?
C00X C00U C2 C012 -3.2(5) . . . . ?
C00Y N00K N00N N2 -0.1(4) . . . . ?
C00Y N00K C01H C01Q 52.2(5) . . . . ?
C00Y C00R C00U C00X 9.0(7) . . . . ?
C00Y C00R C00U C2 -166.2(4) . . . . ?
C2 C00U C00X C01Z 1.8(6) . . . . ?
C2 C012 C01E O00O -178.9(3) . . . . ?
C2 C012 C01E C01Z 0.7(6) . . . . ?
C010 N00M C00V C01C -148.3(3) . . . . ?
C010 C00W C017 C1 173.2(4) . . . . ?
C010 C00W C017 C016 -8.0(7) . . . . ?
C011 C014 C018 O009 -10.0(5) . . . . ?
C011 C014 C018 C01B 165.8(3) . . . . ?
C011 C014 C01U C01J -170.0(3) . . . . ?
C012 C01E C01Z O00T 179.6(4) . . . . ?
C012 C01E C01Z C00X -2.2(6) . . . . ?
C013 C00S C1 Ir1 174.7(3) . . . . ?
C013 C00S C1 C017 -2.5(5) . . . . ?
C014 C011 C01X C01I 114.4(3) . . . . ?
C014 C011 C01X C01R -60.4(4) . . . . ?
C014 C018 C01B C01A 5.8(5) . . . . ?
C014 C018 C01B C01F -168.6(3) . . . . ?
C1 C00S C013 O00H 179.5(3) . . . . ?
C1 C00S C013 C01L -1.0(5) . . . . ?
C017 C00W C010 N00M -177.7(4) . . . . ?
C017 C016 C01L O00B -179.5(3) . . . . ?
C017 C016 C01L C013 -1.7(5) . . . . ?
C018 O009 C01C C00V -101.5(3) . . . . ?
C018 C014 C01U C01J 1.6(5) . . . . ?
C018 C01B C01F C01K 81.9(4) . . . . ?
C019 O00A C028 C02K 177.5(3) . . . . ?
C019 C01D C01G C01V 113.7(4) . . . . ?
C019 C01D C01W C01T -0.1(5) . . . . ?
C019 C01K C01N C01T 0.4(5) . . . . ?
C01A C01B C01F C01K -92.4(4) . . . . ?
C01A C01J C01U C014 2.5(5) . . . . ?
C01A C01J C025 C02C 108.8(4) . . . . ?
C01A C01J C025 C02E -10.5(5) . . . . ?
C01A C01J C025 C02H -131.5(4) . . . . ?
C01B C01A C01J C01U -2.6(5) . . . . ?
C01B C01A C01J C025 -179.7(3) . . . . ?
C01B C01F C01K C019 -118.4(3) . . . . ?
C01B C01F C01K C01N 58.5(4) . . . . ?
C01C O009 C018 C014 -75.5(4) . . . . ?
C01C O009 C018 C01B 108.7(3) . . . . ?
C01D C019 C01K C01F 171.7(3) . . . . ?
C01D C019 C01K C01N -5.3(5) . . . . ?
C01D C01G C01V C01S -72.1(4) . . . . ?
C01D C01G C01V C024 103.4(4) . . . . ?
C01F C01K C01N C01T -176.6(3) . . . . ?
C01G C01D C01W C01T 177.7(3) . . . . ?
C01G C01V C024 C022 -175.0(3) . . . . ?
C01H N00K N00N N2 176.6(3) . . . . ?
C01H N00K C00Y C00R -175.7(3) . . . . ?
C01I O00C C020 C01O -178.5(3) . . . . ?
C01J C01A C01B C018 -1.4(5) . . . . ?
C01J C01A C01B C01F 173.1(3) . . . . ?
C01K C019 C01D C01G -172.6(3) . . . . ?
C01K C019 C01D C01W 5.1(5) . . . . ?
C01K C01N C01T C01W 4.4(5) . . . . ?
C01K C01N C01T C027 -172.9(3) . . . . ?
C01L C016 C017 C00W 179.3(3) . . . . ?
C01L C016 C017 C1 -1.9(5) . . . . ?
C01M C01S C01V C01G 172.7(3) . . . . ?
C01M C01S C01V C024 -2.9(5) . . . . ?
C01M C026 C02B C01I -120.3(4) . . . . ?
C01M C026 C02B C01P 55.2(4) . . . . ?
C01N C01T C01W C01D -4.5(5) . . . . ?
C01N C01T C027 C02F 96.2(4) . . . . ?
C01N C01T C027 C02S -144.6(4) . . . . ?
C01N C01T C027 C02U -21.1(5) . . . . ?
C01P C01Y C02T C02X 120.6(5) . . . . ?
C01P C01Y C02T C02Z -12.4(8) . . . . ?
C01P C01Y C02T C034 -126.7(5) . . . . ?
C01Q O00E C01S C01M 91.1(4) . . . . ?
C01Q O00E C01S C01V -93.5(4) . . . . ?
C01R C01Y C02T C02X -63.6(7) . . . . ?
C01R C01Y C02T C02Z 163.4(5) . . . . ?
C01R C01Y C02T C034 49.1(6) . . . . ?
C01S O00E C01Q C01H 178.3(3) . . . . ?
C01S C01M C023 C022 -0.8(5) . . . . ?
C01S C01M C026 C02B 73.6(4) . . . . ?
C01S C01V C024 C022 0.5(5) . . . . ?
C01U C014 C018 O009 178.4(3) . . . . ?
C01U C014 C018 C01B -5.8(5) . . . . ?
C01U C01J C025 C02C -68.2(5) . . . . ?
C01U C01J C025 C02E 172.5(4) . . . . ?
C01U C01J C025 C02H 51.5(5) . . . . ?
C01W C01D C01G C01V -64.0(4) . . . . ?
C01W C01T C027 C02F -81.0(4) . . . . ?
C01W C01T C027 C02S 38.2(5) . . . . ?
C01W C01T C027 C02U 161.8(4) . . . . ?
C01X C011 C014 C018 -73.8(4) . . . . ?
C01X C011 C014 C01U 97.5(4) . . . . ?
C01X C01I C02B C01P -1.4(5) . . . . ?
C01X C01I C02B C026 174.1(3) . . . . ?
C01X C01R C01Y C01P -0.2(6) . . . . ?
C01X C01R C01Y C02T -176.2(4) . . . . ?
C01Y C01P C02B C01I 1.1(6) . . . . ?
C01Y C01P C02B C026 -174.6(3) . . . . ?
C01Y C01R C01X C011 174.9(3) . . . . ?
C01Y C01R C01X C01I -0.1(5) . . . . ?
C020 O00C C01I C01X 94.3(4) . . . . ?
C020 O00C C01I C02B -87.6(4) . . . . ?
C021 O00B C01L C013 69.1(4) . . . . ?
C021 O00B C01L C016 -113.2(4) . . . . ?
C023 C01M C01S O00E 178.4(3) . . . . ?
C023 C01M C01S C01V 3.0(5) . . . . ?
C023 C01M C026 C02B -100.5(4) . . . . ?
C023 C022 C024 C01V 1.6(6) . . . . ?
C023 C022 C02I C02M -142.0(5) . . . . ?
C023 C022 C02I C02Y 99.2(5) . . . . ?
C023 C022 C02I C033 -22.3(7) . . . . ?
C024 C022 C023 C01M -1.5(6) . . . . ?
C024 C022 C02I C02M 41.3(6) . . . . ?
C024 C022 C02I C02Y -77.5(6) . . . . ?
C024 C022 C02I C033 161.0(4) . . . . ?
C025 C01J C01U C014 179.6(3) . . . . ?
C026 C01M C01S O00E 4.1(5) . . . . ?
C026 C01M C01S C01V -171.2(3) . . . . ?
C026 C01M C023 C022 173.3(3) . . . . ?
C027 C01T C01W C01D 172.8(3) . . . . ?
C028 O00A C019 C01D 91.3(4) . . . . ?
C028 O00A C019 C01K -89.8(4) . . . . ?
C029 O00H C013 C00S -0.2(5) . . . . ?
C029 O00H C013 C01L -179.7(3) . . . . ?
C02B C01I C01X C011 -173.9(3) . . . . ?
C02B C01I C01X C01R 0.9(5) . . . . ?
C02B C01P C01Y C01R -0.3(6) . . . . ?
C02B C01P C01Y C02T 175.5(4) . . . . ?
C02D C01O C020 O00C -173.6(3) . . . . ?
C02I C022 C023 C01M -178.2(4) . . . . ?
C02I C022 C024 C01V 178.4(4) . . . . ?
C02O O00O C01E C012 8.3(6) . . . . ?
C02O O00O C01E C01Z -171.2(4) . . . . ?
C02W O00T C01Z C00X -1.0(7) . . . . ?
C02W O00T C01Z C01E 177.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.175 0.199 0.364 165.6 49.0 '1 CH2Cl2'
2 0.175 -0.199 0.636 165.6 47.8 '1 CH2Cl2'
3 0.031 0.258 0.028 8.1 0.4 ?
4 -0.031 0.742 0.972 8.1 0.4 ?
5 0.112 0.025 0.232 7.2 0.0 ?
6 0.888 0.975 0.768 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_v839e
_database_code_depnum_ccdc_archive 'CCDC 2045273'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C140 H168 Cl2 Ir2 N12 O8, 6.5(C2 H4 Cl2), 2(C H2 Cl2)'
_chemical_formula_sum            'C155 H198 Cl19 Ir2 N12 O8'
_chemical_formula_weight         3415.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6360(13)
_cell_length_b                   13.1399(6)
_cell_length_c                   34.199(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.304(2)
_cell_angle_gamma                90
_cell_volume                     8587.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1375 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8167. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3506
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            97984
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         1.975
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'PHOTON II area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11175
_reflns_number_total             15109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.815
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         15109
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+102.7877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1895
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All C(H,H,H,H,H,
  H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C028 = C02Z-C028 = C032-C02Z = C21-C20
 1.54 with sigma of 0.02
 Cl00-C02M \\sim Cl8-C02M \\sim Cl-C02I \\sim Cl7-C02I \\sim Cl10-C02I \\sim
Cl6-C02I
 with sigma of 0.01
 C0AA-C02A \\sim C3-C02A \\sim C18B-C02A
 with sigma of 0.01
 C02Z-C028 \\sim C21-C028 \\sim C21-C20 \\sim C032-C02Z
 with sigma of 0.01
 C0AA-C02A \\sim C4-C02A \\sim C5-C02A \\sim C3-C02A \\sim C18A-C02A \\sim
C18B-C02A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl) = Uanis(Cl7) = Uanis(Cl10) = Uanis(Cl6)
Uanis(C02M) = Uanis(Cl00) = Uanis(Cl8) = Uanis(C02I) = Uanis(Cl6) = Uanis(Cl7)
= Uanis(Cl10) = Uanis(Cl)
Uanis(C12) = Uanis(C1AA) = Uanis(C0) = Uanis(C13) = Uanis(C9) = Uanis(C7)
Uanis(C028) = Uanis(C21) = Uanis(C20) = Uanis(C032) = Uanis(C02Z)
Uanis(C4) = Uanis(C0AA) = Uanis(C18B) = Uanis(C18A) = Uanis(C3) = Uanis(C5)
Uanis(C02G) = Uanis(C02F)
Uanis(C02N) = Uanis(Cl03)
Uanis(C011) = Uanis(C00O) = Uanis(N2) = Uanis(N00E) = Uanis(N00M)
Uanis(C2) = Uanis(C00N) = Uanis(C00P)
Uanis(C018) = Uanis(C01M) = Uanis(C013)
Uanis(C02A) = Uanis(C4) = Uanis(C0AA) = Uanis(C18B) = Uanis(C18A) = Uanis(C3) =
Uanis(C5)
4. Others
 Fixed Sof: Cl00(0.75) Cl(0.25) H02K(0.5) H02L(0.5) H02I(0.5) H02J(0.5)
 HB(0.25) H2AA(0.25) HC(0.25) HD(0.25) HE(0.25) HF(0.25) HG(0.25) HH(0.25)
 C12(0.75) H12A(0.75) H12B(0.75) H12C(0.75) H3AA(0.75) HI(0.75) HJ(0.25)
 HK(0.25) C1AA(0.75) H1AA(0.75) H1AB(0.75) H1AC(0.75) C0(0.75) H0A(0.75)
 H0B(0.75) H0C(0.75) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C02Z(0.5) H02(0.5)
 HO(0.5) C032(0.5) H03A(0.5) H03B(0.5) H03C(0.5) Cl8(0.25) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) C18B(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) Cl6(0.25) Cl7(0.25) Cl10(0.25)
 C13(0.25) H13A(0.25) H13B(0.25) H13C(0.25) C9(0.25) H9A(0.25) H9B(0.25)
 H9C(0.25) C7(0.25) H7A(0.25) H7B(0.25) H7C(0.25) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C18A(0.5) H18D(0.5) H18E(0.5)
 H18F(0.5) Cl0A(0.75) Cl2(0.75) C6(0.75) H6A(0.75) H6B(0.75) C8(0.75) H8A(0.75)
 H8B(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00Y(H00C,H00D), C010(H01A,H01B), C017(H01C,H01D), C018(H01E,
 H01F), C01T(H01S,H01T), C01X(H01U,H01W), C01Z(H01X,H01Y), C020(H02A,H02B),
 C028(H02K,H02L), C028(H02I,H02J), C02C(H02M,H02N), C02D(H02O,H02P), C02F(H4AA,
 H), C02G(H5AA,HA), C02I(HB,H2AA), C02I(HC,HD), C02I(HE,HF), C02I(HG,HH),
 C02M(H3AA,HI), C02M(HJ,HK), C02N(H6AA,HL), C02Z(H02,HO), C21(H21A,H21B),
 C6(H6A,H6B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00S(H00S), C00W(H00W), C011(H011), C014(H014),
 C016(H016), C01A(H01G), C01B(H01H), C01D(H01I), C01G(H01J), C01I(H01K),
 C01J(H01L), C01L(H01M), C01P(H01Q), C01R(H01R), C01V(H01V), C025(H025)
5.c Idealised Me refined as rotating group:
 C01O(H01N,H01O,H01P), C021(H02C,H02D,H02E), C024(H02F,H02G,H02H), C02E(H02Q,
 H02R,H02S), C02K(H02T,H02U,H02V), C12(H12A,H12B,H12C), C02O(H02W,H02X,H02Y),
 C1AA(H1AA,H1AB,H1AC), C0(H0A,H0B,H0C), C02U(H02Z,HM,HN), C0AA(H0AA,H0AB,H0AC),
 C032(H03A,H03B,H03C), C20(H20A,H20B,H20C), C18B(H18A,H18B,H18C), C3(H3A,H3B,
 H3C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.49276(2) -0.11216(2) 0.46436(2) 0.02140(11) Uani 1 1 d . . . . .
Cl1 Cl 0.41519(10) 0.02217(15) 0.48337(6) 0.0224(4) Uani 1 1 d . . . . .
Cl03 Cl 0.96325(17) 1.0940(2) 0.54219(10) 0.0575(8) Uani 1 1 d . . . . .
Cl04 Cl 0.48789(16) 0.3414(3) 0.67064(9) 0.0623(8) Uani 1 1 d . . . . .
Cl05 Cl 0.5536(2) 0.5011(2) 0.63358(11) 0.0737(10) Uani 1 1 d . . . . .
Cl06 Cl 0.5825(2) 0.7618(2) 0.63694(12) 0.0733(10) Uani 1 1 d . . . . .
Cl00 Cl 0.6850(2) 0.5482(4) 0.57971(15) 0.0699(9) Uani 0.75 1 d D . P A 1
Cl08 Cl 0.7494(2) 0.8185(4) 0.63820(13) 0.0901(13) Uani 1 1 d . . . . .
O00A O 0.7136(3) 0.3037(5) 0.40653(18) 0.0306(15) Uani 1 1 d . . . . .
O00B O 0.6078(3) 0.3074(5) 0.3122(2) 0.0326(15) Uani 1 1 d . . . . .
N1 N 0.5082(4) -0.0332(5) 0.4159(2) 0.0267(17) Uani 1 1 d . . . . .
N2 N 0.5237(4) 0.2139(5) 0.4945(2) 0.0271(8) Uani 1 1 d . . . . .
N00E N 0.5682(4) 0.2150(5) 0.4707(2) 0.0271(8) Uani 1 1 d . . . . .
O00G O 0.7029(3) 0.1089(5) 0.3352(2) 0.0335(15) Uani 1 1 d . . . . .
N00H N 0.5465(4) 0.0431(6) 0.3709(2) 0.0314(19) Uani 1 1 d . . . . .
O00I O 0.7787(4) 0.0833(5) 0.4293(2) 0.0378(16) Uani 1 1 d . . . . .
C00J C 0.6022(5) 0.3313(7) 0.4236(3) 0.028(2) Uani 1 1 d . . . . .
H00A H 0.6068 0.4061 0.4220 0.033 Uiso 1 1 calc R . . . .
H00B H 0.5785 0.3058 0.3967 0.033 Uiso 1 1 calc R . . . .
C00K C 0.4639(5) -0.0579(6) 0.3802(3) 0.0260(19) Uani 1 1 d . . . . .
N00L N 0.5591(4) 0.0275(5) 0.4110(2) 0.0311(18) Uani 1 1 d . . . . .
N00M N 0.5596(4) 0.3057(5) 0.4532(2) 0.0271(8) Uani 1 1 d . . . . .
C00N C 0.4397(5) 0.3111(7) 0.5191(3) 0.0263(11) Uani 1 1 d . . . . .
C00O C 0.4869(5) 0.3043(7) 0.4922(3) 0.0271(8) Uani 1 1 d . . . . .
C00P C 0.3976(4) 0.2254(7) 0.5718(3) 0.0263(11) Uani 1 1 d . . . . .
H00P H 0.3985 0.1694 0.5895 0.032 Uiso 1 1 calc R . . . .
C2 C 0.4420(5) 0.2255(7) 0.5444(3) 0.0263(11) Uani 1 1 d . . . . .
C00R C 0.4890(5) -0.0058(7) 0.3510(3) 0.032(2) Uani 1 1 d . . . . .
H00R H 0.4695 -0.0049 0.3229 0.038 Uiso 1 1 calc R . . . .
C00S C 0.3650(5) -0.2427(7) 0.4252(3) 0.033(2) Uani 1 1 d . . . . .
H00S H 0.3670 -0.2722 0.4508 0.040 Uiso 1 1 calc R . . . .
C00T C 0.7053(5) 0.4233(7) 0.3196(3) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.4142(4) -0.1697(7) 0.4208(3) 0.028(2) Uani 1 1 d . . . . .
C00V C 0.4089(5) -0.1290(7) 0.3821(3) 0.029(2) Uani 1 1 d . . . . .
C00W C 0.3530(5) 0.3062(7) 0.5728(3) 0.032(2) Uani 1 1 d . . . . .
H00W H 0.3228 0.3041 0.5909 0.039 Uiso 1 1 calc R . . . .
C00X C 0.6687(5) 0.3397(7) 0.3007(3) 0.031(2) Uani 1 1 d . . . . .
C00Y C 0.6860(5) 0.4766(7) 0.3554(3) 0.031(2) Uani 1 1 d . . . . .
H00C H 0.6738 0.5485 0.3485 0.037 Uiso 1 1 calc R . . . .
H00D H 0.6445 0.4431 0.3616 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.7460(5) 0.4721(6) 0.3915(3) 0.027(2) Uani 1 1 d . . . . .
C010 C 0.6746(5) 0.2834(8) 0.4365(3) 0.036(2) Uani 1 1 d . . . . .
H01A H 0.6996 0.3120 0.4626 0.043 Uiso 1 1 calc R . . . .
H01B H 0.6701 0.2090 0.4397 0.043 Uiso 1 1 calc R . . . .
C011 C 0.5120(5) 0.3643(7) 0.4653(3) 0.0271(8) Uani 1 1 d . . . . .
H011 H 0.4986 0.4319 0.4572 0.032 Uiso 1 1 calc R . . . .
C012 C 0.8216(5) 0.3738(7) 0.4446(3) 0.031(2) Uani 1 1 d . . . . .
C013 C 0.6927(5) 0.2844(7) 0.2718(3) 0.0308(12) Uani 1 1 d . . . . .
C014 C 0.3559(5) -0.1592(8) 0.3495(3) 0.037(2) Uani 1 1 d . . . . .
H014 H 0.3526 -0.1297 0.3237 0.044 Uiso 1 1 calc R . . . .
C015 C 0.7599(5) 0.3839(7) 0.4153(3) 0.029(2) Uani 1 1 d . . . . .
C016 C 0.3959(5) 0.3933(7) 0.5213(3) 0.036(2) Uani 1 1 d . . . . .
H016 H 0.3963 0.4513 0.5048 0.043 Uiso 1 1 calc R . . . .
C017 C 0.8445(5) 0.2708(7) 0.4638(3) 0.032(2) Uani 1 1 d . . . . .
H01C H 0.8817 0.2806 0.4885 0.038 Uiso 1 1 calc R . . . .
H01D H 0.8044 0.2366 0.4712 0.038 Uiso 1 1 calc R . . . .
C018 C 0.6604(5) 0.1828(7) 0.2557(3) 0.0308(12) Uani 1 1 d . . . . .
H01E H 0.6195 0.1679 0.2671 0.037 Uiso 1 1 calc R . . . .
H01F H 0.6442 0.1862 0.2261 0.037 Uiso 1 1 calc R . . . .
Cl Cl 0.7367(7) 0.4221(9) 0.5306(4) 0.0699(9) Uani 0.25 1 d D . P B 1
C01A C 0.8672(5) 0.4560(7) 0.4523(3) 0.030(2) Uani 1 1 d . . . . .
H01G H 0.9086 0.4503 0.4730 0.036 Uiso 1 1 calc R . . . .
C01B C 0.7510(5) 0.3192(7) 0.2597(3) 0.030(2) Uani 1 1 d . . . . .
H01H H 0.7665 0.2827 0.2394 0.036 Uiso 1 1 calc R . . . .
C01C C 0.8719(5) 0.2057(7) 0.4342(3) 0.031(2) Uani 1 1 d . . . . .
C01D C 0.3512(5) 0.3907(8) 0.5479(3) 0.039(2) Uani 1 1 d . . . . .
H01I H 0.3202 0.4456 0.5489 0.046 Uiso 1 1 calc R . . . .
C01E C 0.9575(5) 0.1832(7) 0.3929(3) 0.030(2) Uani 1 1 d . . . . .
C01F C 0.7355(5) 0.0667(7) 0.3072(3) 0.030(2) Uani 1 1 d . . . . .
C01G C 0.7646(5) 0.4550(7) 0.3068(3) 0.028(2) Uani 1 1 d . . . . .
H01J H 0.7901 0.5122 0.3195 0.034 Uiso 1 1 calc R . . . .
C01H C 0.7879(5) 0.4058(8) 0.2760(3) 0.033(2) Uani 1 1 d . . . . .
C01I C 0.9315(5) 0.2352(7) 0.4217(3) 0.030(2) Uani 1 1 d . . . . .
H01K H 0.9557 0.2942 0.4335 0.036 Uiso 1 1 calc R . . . .
C01J C 0.9199(5) 0.0994(7) 0.3751(3) 0.031(2) Uani 1 1 d . . . . .
H01L H 0.9356 0.0637 0.3547 0.037 Uiso 1 1 calc R . . . .
C01L C 0.3128(5) -0.2726(8) 0.3923(3) 0.042(3) Uani 1 1 d . . . . .
H01M H 0.2797 -0.3222 0.3960 0.051 Uiso 1 1 calc R . . . .
C01M C 0.7145(5) 0.0988(7) 0.2672(3) 0.0308(12) Uani 1 1 d . . . . .
C01N C 0.9065(5) 0.6373(7) 0.4393(3) 0.038(2) Uani 1 1 d . . . . .
C01O C 0.7522(6) -0.1188(9) 0.5024(4) 0.060(3) Uani 1 1 d . . . . .
H01N H 0.7798 -0.1730 0.4938 0.090 Uiso 1 1 calc GR . . . .
H01O H 0.7084 -0.1472 0.5067 0.090 Uiso 1 1 calc GR . . . .
H01P H 0.7790 -0.0887 0.5274 0.090 Uiso 1 1 calc GR . . . .
C01P C 0.7486(5) 0.0581(8) 0.2391(3) 0.038(2) Uani 1 1 d . . . . .
H01Q H 0.7332 0.0772 0.2117 0.045 Uiso 1 1 calc R . . . .
C01Q C 0.7912(5) 0.0000(7) 0.3194(3) 0.034(2) Uani 1 1 d . . . . .
C01R C 0.3081(5) -0.2325(8) 0.3549(3) 0.042(3) Uani 1 1 d . . . . .
H01R H 0.2723 -0.2546 0.3329 0.051 Uiso 1 1 calc R . . . .
C01S C 0.8593(5) 0.0655(7) 0.3863(3) 0.032(2) Uani 1 1 d . . . . .
C01T C 0.5951(6) 0.1056(8) 0.3548(4) 0.045(3) Uani 1 1 d . . . . .
H01S H 0.6130 0.1613 0.3739 0.053 Uiso 1 1 calc R . . . .
H01T H 0.5701 0.1365 0.3291 0.053 Uiso 1 1 calc R . . . .
C01U C 0.8375(5) 0.1183(7) 0.4169(3) 0.030(2) Uani 1 1 d . . . . .
C01V C 0.7934(5) 0.5529(7) 0.4004(3) 0.031(2) Uani 1 1 d . . . . .
H01V H 0.7837 0.6138 0.3851 0.037 Uiso 1 1 calc R . . . .
C01W C 0.8539(5) 0.5475(7) 0.4304(3) 0.032(2) Uani 1 1 d . . . . .
C01X C 0.8193(5) -0.0239(7) 0.3634(3) 0.038(2) Uani 1 1 d . . . . .
H01U H 0.8508 -0.0836 0.3659 0.046 Uiso 1 1 calc R . . . .
H01W H 0.7799 -0.0421 0.3757 0.046 Uiso 1 1 calc R . . . .
C01Y C 0.8044(5) -0.0098(8) 0.2500(3) 0.042(3) Uani 1 1 d . . . . .
C01Z C 0.5262(6) 0.3741(8) 0.6307(3) 0.048(3) Uani 1 1 d . . . . .
H01X H 0.5669 0.3293 0.6312 0.058 Uiso 1 1 calc R . . . .
H01Y H 0.4919 0.3628 0.6050 0.058 Uiso 1 1 calc R . . . .
C020 C 0.7361(6) -0.0380(9) 0.4703(4) 0.056(3) Uani 1 1 d . . . . .
H02A H 0.7075 -0.0684 0.4454 0.067 Uiso 1 1 calc R . . . .
H02B H 0.7078 0.0161 0.4791 0.067 Uiso 1 1 calc R . . . .
C021 C 1.0372(6) 0.1651(10) 0.3440(3) 0.051(3) Uani 1 1 d . . . . .
H02C H 1.0395 0.0911 0.3478 0.077 Uiso 1 1 calc GR . . . .
H02D H 1.0811 0.1892 0.3382 0.077 Uiso 1 1 calc GR . . . .
H02E H 0.9982 0.1820 0.3214 0.077 Uiso 1 1 calc GR . . . .
C022 C 1.0263(5) 0.2158(8) 0.3819(3) 0.037(2) Uani 1 1 d . . . . .
C023 C 0.8502(6) 0.4440(9) 0.2601(3) 0.044(3) Uani 1 1 d . . . . .
C024 C 1.0880(6) 0.1868(11) 0.4178(4) 0.060(3) Uani 1 1 d . . . . .
H02F H 1.0833 0.2240 0.4419 0.090 Uiso 1 1 calc GR . . . .
H02G H 1.1325 0.2047 0.4112 0.090 Uiso 1 1 calc GR . . . .
H02H H 1.0869 0.1134 0.4228 0.090 Uiso 1 1 calc GR . . . .
C025 C 0.8248(5) -0.0377(7) 0.2901(3) 0.040(2) Uani 1 1 d . . . . .
H025 H 0.8627 -0.0838 0.2981 0.048 Uiso 1 1 calc R . . . .
C028 C 0.5491(6) 0.3688(11) 0.2966(4) 0.072(3) Uani 1 1 d D . . . .
H02K H 0.5631 0.4409 0.3017 0.086 Uiso 0.5 1 calc R . P C 2
H02L H 0.5130 0.3542 0.3119 0.086 Uiso 0.5 1 calc R . P C 2
H02I H 0.5518 0.3880 0.2691 0.086 Uiso 0.5 1 calc R . P D 1
H02J H 0.5552 0.4323 0.3127 0.086 Uiso 0.5 1 calc R . P D 1
C02A C 0.8441(6) -0.0491(10) 0.2187(4) 0.073(3) Uani 1 1 d D . . . .
C02C C 0.7987(6) 0.0082(8) 0.4613(3) 0.046(3) Uani 1 1 d . . . . .
H02M H 0.8268 0.0414 0.4857 0.055 Uiso 1 1 calc R . . . .
H02N H 0.8278 -0.0453 0.4528 0.055 Uiso 1 1 calc R . . . .
C02D C 0.6543(6) 0.0444(8) 0.3481(5) 0.060(4) Uani 1 1 d . . . . .
H02O H 0.6776 0.0096 0.3733 0.072 Uiso 1 1 calc R . . . .
H02P H 0.6370 -0.0082 0.3275 0.072 Uiso 1 1 calc R . . . .
C02E C 0.8906(6) 0.5286(9) 0.2861(4) 0.056(3) Uani 1 1 d . . . . .
H02Q H 0.8593 0.5863 0.2869 0.084 Uiso 1 1 calc GR . . . .
H02R H 0.9296 0.5507 0.2747 0.084 Uiso 1 1 calc GR . . . .
H02S H 0.9089 0.5031 0.3134 0.084 Uiso 1 1 calc GR . . . .
C02F C 0.6739(7) 0.8836(10) 0.6120(4) 0.066(3) Uani 1 1 d . . . . .
H4AA H 0.6612 0.9365 0.6297 0.080 Uiso 1 1 calc R . . . .
H H 0.6844 0.9181 0.5883 0.080 Uiso 1 1 calc R . . . .
C02G C 0.6140(7) 0.8146(11) 0.5985(4) 0.066(3) Uani 1 1 d . . . . .
H5AA H 0.6282 0.7590 0.5826 0.080 Uiso 1 1 calc R . . . .
HA H 0.5756 0.8527 0.5806 0.080 Uiso 1 1 calc R . . . .
C02I C 0.7879(6) 0.5327(9) 0.5358(4) 0.0699(9) Uani 1 1 d D . . . .
HB H 0.8365 0.5187 0.5508 0.084 Uiso 0.25 1 calc R . P B 1
H2AA H 0.7888 0.5621 0.5093 0.084 Uiso 0.25 1 calc R . P B 1
HC H 0.8138 0.5736 0.5197 0.084 Uiso 0.25 1 calc R . P B 4
HD H 0.7529 0.4908 0.5171 0.084 Uiso 0.25 1 calc R . P B 4
HE H 0.8372 0.5556 0.5411 0.084 Uiso 0.25 1 calc R . P B 2
HF H 0.7674 0.5461 0.5070 0.084 Uiso 0.25 1 calc R . P B 2
HG H 0.8204 0.5727 0.5237 0.084 Uiso 0.25 1 calc R . P B 3
HH H 0.7530 0.5002 0.5138 0.084 Uiso 0.25 1 calc R . P B 3
C02K C 0.8235(7) 0.4844(12) 0.2170(4) 0.076(4) Uani 1 1 d . . . . .
H02T H 0.7955 0.4317 0.2004 0.114 Uiso 1 1 calc GR . . . .
H02U H 0.8635 0.5023 0.2057 0.114 Uiso 1 1 calc GR . . . .
H02V H 0.7945 0.5449 0.2176 0.114 Uiso 1 1 calc GR . . . .
C12 C 0.9202(8) 0.6651(11) 0.4843(5) 0.049(2) Uani 0.75 1 d . . P E 1
H12A H 0.8757 0.6805 0.4914 0.074 Uiso 0.75 1 calc GR . P E 1
H12B H 0.9508 0.7249 0.4897 0.074 Uiso 0.75 1 calc GR . P E 1
H12C H 0.9429 0.6077 0.5005 0.074 Uiso 0.75 1 calc GR . P E 1
C02M C 0.7508(7) 0.6030(9) 0.5594(4) 0.0699(9) Uani 1 1 d D . . . .
H3AA H 0.7298 0.6596 0.5415 0.084 Uiso 0.75 1 calc R . P A 1
HI H 0.7865 0.6329 0.5817 0.084 Uiso 0.75 1 calc R . P A 1
HJ H 0.7253 0.6412 0.5356 0.084 Uiso 0.25 1 calc R . P A 2
HK H 0.7924 0.6460 0.5699 0.084 Uiso 0.25 1 calc R . P A 2
C02N C 0.9915(7) 0.9862(9) 0.5187(4) 0.0575(8) Uani 1 1 d . . . . .
H6AA H 1.0332 0.9562 0.5370 0.069 Uiso 1 1 calc R . . . .
HL H 0.9540 0.9342 0.5137 0.069 Uiso 1 1 calc R . . . .
C02O C 1.0274(7) 0.3320(9) 0.3760(4) 0.057(3) Uani 1 1 d . . . . .
H02W H 0.9876 0.3522 0.3544 0.086 Uiso 1 1 calc GR . . . .
H02X H 1.0711 0.3516 0.3687 0.086 Uiso 1 1 calc GR . . . .
H02Y H 1.0244 0.3662 0.4010 0.086 Uiso 1 1 calc GR . . . .
C1AA C 0.9768(8) 0.6017(11) 0.4310(5) 0.049(2) Uani 0.75 1 d . . P E 1
H1AA H 0.9938 0.5421 0.4477 0.074 Uiso 0.75 1 calc GR . P E 1
H1AB H 1.0113 0.6567 0.4376 0.074 Uiso 0.75 1 calc GR . P E 1
H1AC H 0.9701 0.5836 0.4026 0.074 Uiso 0.75 1 calc GR . P E 1
C0 C 0.8830(8) 0.7298(11) 0.4142(5) 0.049(2) Uani 0.75 1 d . . P E 1
H0A H 0.8769 0.7125 0.3857 0.074 Uiso 0.75 1 calc GR . P E 1
H0B H 0.9184 0.7834 0.4213 0.074 Uiso 0.75 1 calc GR . P E 1
H0C H 0.8385 0.7540 0.4191 0.074 Uiso 0.75 1 calc GR . P E 1
C02U C 0.9010(6) 0.3553(10) 0.2593(5) 0.070(4) Uani 1 1 d . . . . .
H02Z H 0.9136 0.3235 0.2859 0.106 Uiso 1 1 calc GR . . . .
HM H 0.9433 0.3812 0.2522 0.106 Uiso 1 1 calc GR . . . .
HN H 0.8785 0.3049 0.2394 0.106 Uiso 1 1 calc GR . . . .
C0AA C 0.7921(12) -0.086(2) 0.1804(6) 0.073(3) Uani 0.5 1 d D . P F 2
H0AA H 0.8179 -0.1057 0.1602 0.110 Uiso 0.5 1 calc GR . P F 2
H0AB H 0.7593 -0.0312 0.1698 0.110 Uiso 0.5 1 calc GR . P F 2
H0AC H 0.7662 -0.1450 0.1870 0.110 Uiso 0.5 1 calc GR . P F 2
C02Z C 0.5164(11) 0.357(2) 0.2528(5) 0.072(3) Uani 0.5 1 d D . P G 2
H02 H 0.4971 0.2874 0.2470 0.086 Uiso 0.5 1 calc R . P G 2
HO H 0.5512 0.3693 0.2365 0.086 Uiso 0.5 1 calc R . P G 2
C032 C 0.4586(12) 0.435(2) 0.2436(10) 0.072(3) Uani 0.5 1 d D . P G 2
H03A H 0.4721 0.4903 0.2275 0.108 Uiso 0.5 1 calc GR . P G 2
H03B H 0.4509 0.4632 0.2688 0.108 Uiso 0.5 1 calc GR . P G 2
H03C H 0.4155 0.4033 0.2285 0.108 Uiso 0.5 1 calc GR . P G 2
Cl8 Cl 0.7020(7) 0.6522(11) 0.5917(4) 0.0699(9) Uani 0.25 1 d D . P A 2
C20 C 0.4204(12) 0.400(2) 0.2685(9) 0.072(3) Uani 0.5 1 d D . P G 1
H20A H 0.3794 0.3584 0.2565 0.108 Uiso 0.5 1 calc GR . P G 1
H20B H 0.4392 0.4308 0.2472 0.108 Uiso 0.5 1 calc GR . P G 1
H20C H 0.4068 0.4532 0.2852 0.108 Uiso 0.5 1 calc GR . P G 1
C21 C 0.4756(7) 0.333(2) 0.2942(9) 0.072(3) Uani 0.5 1 d D . P G 1
H21A H 0.4675 0.3302 0.3217 0.086 Uiso 0.5 1 calc R . P G 1
H21B H 0.4706 0.2630 0.2832 0.086 Uiso 0.5 1 calc R . P G 1
C18B C 0.8558(16) -0.1650(13) 0.2245(9) 0.073(3) Uani 0.5 1 d D . P F 1
H18A H 0.8107 -0.2002 0.2170 0.110 Uiso 0.5 1 calc GR . P F 1
H18B H 0.8777 -0.1792 0.2528 0.110 Uiso 0.5 1 calc GR . P F 1
H18C H 0.8864 -0.1889 0.2075 0.110 Uiso 0.5 1 calc GR . P F 1
C3 C 0.9172(10) 0.001(2) 0.2304(9) 0.073(3) Uani 0.5 1 d D . P F 1
H3A H 0.9457 -0.0228 0.2122 0.110 Uiso 0.5 1 calc GR . P F 1
H3B H 0.9399 -0.0181 0.2581 0.110 Uiso 0.5 1 calc GR . P F 1
H3C H 0.9123 0.0750 0.2285 0.110 Uiso 0.5 1 calc GR . P F 1
Cl6 Cl 0.8458(9) 0.4536(13) 0.5684(7) 0.0699(9) Uani 0.25 1 d D . P B 4
Cl7 Cl 0.7901(8) 0.4020(7) 0.5416(5) 0.0699(9) Uani 0.25 1 d D . P B 2
Cl10 Cl 0.8346(9) 0.4386(14) 0.5670(7) 0.0699(9) Uani 0.25 1 d D . P B 3
C13 C 0.858(2) 0.736(3) 0.4459(15) 0.049(2) Uani 0.25 1 d . . P E 2
H13A H 0.8165 0.7395 0.4237 0.074 Uiso 0.25 1 calc GR . P E 2
H13B H 0.8855 0.7988 0.4464 0.074 Uiso 0.25 1 calc GR . P E 2
H13C H 0.8439 0.7290 0.4714 0.074 Uiso 0.25 1 calc GR . P E 2
C9 C 0.963(2) 0.626(3) 0.4746(15) 0.049(2) Uani 0.25 1 d . . P E 2
H9A H 0.9440 0.6128 0.4981 0.074 Uiso 0.25 1 calc GR . P E 2
H9B H 0.9915 0.6878 0.4787 0.074 Uiso 0.25 1 calc GR . P E 2
H9C H 0.9927 0.5679 0.4706 0.074 Uiso 0.25 1 calc GR . P E 2
C7 C 0.929(2) 0.661(3) 0.3990(14) 0.049(2) Uani 0.25 1 d . . P E 2
H7A H 0.9565 0.6031 0.3923 0.074 Uiso 0.25 1 calc GR . P E 2
H7B H 0.9584 0.7222 0.4023 0.074 Uiso 0.25 1 calc GR . P E 2
H7C H 0.8878 0.6710 0.3773 0.074 Uiso 0.25 1 calc GR . P E 2
C4 C 0.8078(14) -0.018(2) 0.1755(5) 0.073(3) Uani 0.5 1 d D . P F 1
H4A H 0.8314 -0.0513 0.1565 0.110 Uiso 0.5 1 calc GR . P F 1
H4B H 0.8102 0.0558 0.1727 0.110 Uiso 0.5 1 calc GR . P F 1
H4C H 0.7587 -0.0397 0.1698 0.110 Uiso 0.5 1 calc GR . P F 1
C5 C 0.8800(14) 0.0431(16) 0.2038(9) 0.073(3) Uani 0.5 1 d D . P F 2
H5A H 0.9183 0.0191 0.1922 0.110 Uiso 0.5 1 calc GR . P F 2
H5B H 0.8988 0.0885 0.2265 0.110 Uiso 0.5 1 calc GR . P F 2
H5C H 0.8458 0.0800 0.1834 0.110 Uiso 0.5 1 calc GR . P F 2
C18A C 0.8981(14) -0.133(2) 0.2346(8) 0.073(3) Uani 0.5 1 d D . P F 2
H18D H 0.8752 -0.1891 0.2455 0.110 Uiso 0.5 1 calc GR . P F 2
H18E H 0.9358 -0.1051 0.2558 0.110 Uiso 0.5 1 calc GR . P F 2
H18F H 0.9177 -0.1584 0.2125 0.110 Uiso 0.5 1 calc GR . P F 2
Cl0A Cl 0.4040(3) 0.1252(4) 0.25370(14) 0.0788(15) Uani 0.75 1 d . . P . .
Cl2 Cl 0.2983(3) 0.2574(3) 0.17858(17) 0.0870(17) Uani 0.75 1 d . . P . .
C6 C 0.2915(13) 0.2485(19) 0.2255(7) 0.101(7) Uiso 0.75 1 d . . P . .
H6A H 0.3087 0.3143 0.2381 0.121 Uiso 0.75 1 calc R . P . .
H6B H 0.2406 0.2472 0.2242 0.121 Uiso 0.75 1 calc R . P . .
C8 C 0.3226(13) 0.169(2) 0.2558(8) 0.102(7) Uiso 0.75 1 d . . P . .
H8A H 0.2903 0.1100 0.2523 0.122 Uiso 0.75 1 calc R . P . .
H8B H 0.3254 0.1969 0.2829 0.122 Uiso 0.75 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.5129(19) . ?
Ir1 Cl1 2.525(2) 3_656 ?
Ir1 N1 2.035(8) . ?
Ir1 N2 2.021(7) 3_656 ?
Ir1 C2 2.031(9) 3_656 ?
Ir1 C1 2.028(8) . ?
Cl1 Ir1 2.525(2) 3_656 ?
Cl03 C02N 1.778(12) . ?
Cl04 C01Z 1.757(11) . ?
Cl05 C01Z 1.749(11) . ?
Cl06 C02G 1.721(14) . ?
Cl00 C02M 1.756(10) . ?
Cl08 C02F 1.768(13) . ?
O00A C010 1.438(10) . ?
O00A C015 1.379(10) . ?
O00B C00X 1.409(10) . ?
O00B C028 1.407(13) . ?
N1 C00K 1.366(11) . ?
N1 N00L 1.320(10) . ?
N2 Ir1 2.021(7) 3_656 ?
N2 N00E 1.322(10) . ?
N2 C00O 1.384(11) . ?
N00E N00M 1.328(10) . ?
O00G C01F 1.384(11) . ?
O00G C02D 1.421(12) . ?
N00H N00L 1.353(11) . ?
N00H C00R 1.339(12) . ?
N00H C01T 1.458(11) . ?
O00I C01U 1.396(11) . ?
O00I C02C 1.458(12) . ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00J N00M 1.491(10) . ?
C00J C010 1.523(13) . ?
C00K C00R 1.390(13) . ?
C00K C00V 1.442(13) . ?
N00M C011 1.349(11) . ?
C00N C00O 1.451(12) . ?
C00N C2 1.413(13) . ?
C00N C016 1.395(13) . ?
C00O C011 1.384(12) . ?
C00P H00P 0.9500 . ?
C00P C2 1.419(12) . ?
C00P C00W 1.382(13) . ?
C2 Ir1 2.031(9) 3_656 ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C1 1.395(13) . ?
C00S C01L 1.392(13) . ?
C00T C00X 1.389(13) . ?
C00T C00Y 1.534(12) . ?
C00T C01G 1.397(12) . ?
C1 C00V 1.407(13) . ?
C00V C014 1.398(13) . ?
C00W H00W 0.9500 . ?
C00W C01D 1.396(14) . ?
C00X C013 1.393(13) . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Y C00Z 1.500(13) . ?
C00Z C015 1.406(13) . ?
C00Z C01V 1.398(13) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H011 0.9500 . ?
C012 C015 1.390(13) . ?
C012 C017 1.526(12) . ?
C012 C01A 1.389(13) . ?
C013 C018 1.525(12) . ?
C013 C01B 1.383(12) . ?
C014 H014 0.9500 . ?
C014 C01R 1.387(14) . ?
C016 H016 0.9500 . ?
C016 C01D 1.402(13) . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?
C017 C01C 1.516(13) . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C018 C01M 1.518(13) . ?
Cl C02I 1.753(11) . ?
C01A H01G 0.9500 . ?
C01A C01W 1.409(13) . ?
C01B H01H 0.9500 . ?
C01B C01H 1.394(13) . ?
C01C C01I 1.389(13) . ?
C01C C01U 1.393(13) . ?
C01D H01I 0.9500 . ?
C01E C01I 1.390(13) . ?
C01E C01J 1.387(13) . ?
C01E C022 1.544(13) . ?
C01F C01M 1.400(14) . ?
C01F C01Q 1.388(13) . ?
C01G H01J 0.9500 . ?
C01G C01H 1.400(13) . ?
C01H C023 1.533(13) . ?
C01I H01K 0.9500 . ?
C01J H01L 0.9500 . ?
C01J C01S 1.405(13) . ?
C01L H01M 0.9500 . ?
C01L C01R 1.366(15) . ?
C01M C01P 1.397(13) . ?
C01N C01W 1.552(13) . ?
C01N C12 1.544(18) . ?
C01N C1AA 1.546(18) . ?
C01N C0 1.498(18) . ?
C01N C13 1.65(5) . ?
C01N C9 1.45(5) . ?
C01N C7 1.58(5) . ?
C01O H01N 0.9800 . ?
C01O H01O 0.9800 . ?
C01O H01P 0.9800 . ?
C01O C020 1.506(15) . ?
C01P H01Q 0.9500 . ?
C01P C01Y 1.396(14) . ?
C01Q C01X 1.513(14) . ?
C01Q C025 1.411(13) . ?
C01R H01R 0.9500 . ?
C01S C01U 1.402(13) . ?
C01S C01X 1.526(13) . ?
C01T H01S 0.9900 . ?
C01T H01T 0.9900 . ?
C01T C02D 1.475(14) . ?
C01V H01V 0.9500 . ?
C01V C01W 1.382(14) . ?
C01X H01U 0.9900 . ?
C01X H01W 0.9900 . ?
C01Y C025 1.387(15) . ?
C01Y C02A 1.549(15) . ?
C01Z H01X 0.9900 . ?
C01Z H01Y 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C02C 1.467(15) . ?
C021 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 C022 1.515(14) . ?
C022 C024 1.561(15) . ?
C022 C02O 1.542(15) . ?
C023 C02E 1.527(15) . ?
C023 C02K 1.541(17) . ?
C023 C02U 1.538(17) . ?
C024 H02F 0.9800 . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C025 H025 0.9500 . ?
C028 H02K 0.9900 . ?
C028 H02L 0.9900 . ?
C028 H02I 0.9900 . ?
C028 H02J 0.9900 . ?
C028 C02Z 1.498(10) . ?
C028 C21 1.501(10) . ?
C02A C0AA 1.541(12) . ?
C02A C18B 1.546(12) . ?
C02A C3 1.544(12) . ?
C02A C4 1.540(12) . ?
C02A C5 1.545(13) . ?
C02A C18A 1.541(12) . ?
C02C H02M 0.9900 . ?
C02C H02N 0.9900 . ?
C02D H02O 0.9900 . ?
C02D H02P 0.9900 . ?
C02E H02Q 0.9800 . ?
C02E H02R 0.9800 . ?
C02E H02S 0.9800 . ?
C02F H4AA 0.9900 . ?
C02F H 0.9900 . ?
C02F C02G 1.473(18) . ?
C02G H5AA 0.9900 . ?
C02G HA 0.9900 . ?
C02I HB 0.9900 . ?
C02I H2AA 0.9900 . ?
C02I HC 0.9900 . ?
C02I HD 0.9900 . ?
C02I HE 0.9900 . ?
C02I HF 0.9900 . ?
C02I HG 0.9900 . ?
C02I HH 0.9900 . ?
C02I C02M 1.518(18) . ?
C02I Cl6 1.741(11) . ?
C02I Cl7 1.728(11) . ?
C02I Cl10 1.748(11) . ?
C02K H02T 0.9800 . ?
C02K H02U 0.9800 . ?
C02K H02V 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C02M H3AA 0.9900 . ?
C02M HI 0.9900 . ?
C02M HJ 0.9900 . ?
C02M HK 0.9900 . ?
C02M Cl8 1.745(11) . ?
C02N C02N 1.44(2) 3_776 ?
C02N H6AA 0.9900 . ?
C02N HL 0.9900 . ?
C02O H02W 0.9800 . ?
C02O H02X 0.9800 . ?
C02O H02Y 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C02U H02Z 0.9800 . ?
C02U HM 0.9800 . ?
C02U HN 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C02Z H02 0.9900 . ?
C02Z HO 0.9900 . ?
C02Z C032 1.511(10) . ?
C032 H03A 0.9800 . ?
C032 H03B 0.9800 . ?
C032 H03C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.509(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
Cl0A C8 1.71(2) . ?
Cl2 C6 1.64(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.50(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Cl1 82.28(7) . 3_656 ?
N1 Ir1 Cl1 93.7(2) . . ?
N1 Ir1 Cl1 97.0(2) . 3_656 ?
N2 Ir1 Cl1 91.1(2) 3_656 3_656 ?
N2 Ir1 Cl1 94.6(2) 3_656 . ?
N2 Ir1 N1 169.1(3) 3_656 . ?
N2 Ir1 C2 79.9(3) 3_656 3_656 ?
N2 Ir1 C1 92.8(3) 3_656 . ?
C2 Ir1 Cl1 94.3(2) 3_656 3_656 ?
C2 Ir1 Cl1 173.6(3) 3_656 . ?
C2 Ir1 N1 92.1(3) 3_656 . ?
C1 Ir1 Cl1 173.9(3) . 3_656 ?
C1 Ir1 Cl1 92.8(3) . . ?
C1 Ir1 N1 79.8(3) . . ?
C1 Ir1 C2 91.0(3) . 3_656 ?
Ir1 Cl1 Ir1 97.72(7) . 3_656 ?
C015 O00A C010 114.8(7) . . ?
C028 O00B C00X 113.3(8) . . ?
C00K N1 Ir1 115.1(6) . . ?
N00L N1 Ir1 132.1(6) . . ?
N00L N1 C00K 112.0(8) . . ?
N00E N2 Ir1 132.0(6) . 3_656 ?
N00E N2 C00O 111.5(7) . . ?
C00O N2 Ir1 116.2(6) . 3_656 ?
N2 N00E N00M 104.7(7) . . ?
C01F O00G C02D 115.3(7) . . ?
N00L N00H C01T 118.9(8) . . ?
C00R N00H N00L 112.2(7) . . ?
C00R N00H C01T 128.9(8) . . ?
C01U O00I C02C 110.5(7) . . ?
H00A C00J H00B 108.2 . . ?
N00M C00J H00A 109.6 . . ?
N00M C00J H00B 109.6 . . ?
N00M C00J C010 110.1(7) . . ?
C010 C00J H00A 109.6 . . ?
C010 C00J H00B 109.6 . . ?
N1 C00K C00R 105.5(8) . . ?
N1 C00K C00V 116.2(8) . . ?
C00R C00K C00V 138.3(9) . . ?
N1 N00L N00H 104.7(7) . . ?
N00E N00M C00J 118.5(7) . . ?
N00E N00M C011 113.5(7) . . ?
C011 N00M C00J 128.1(7) . . ?
C2 C00N C00O 113.9(8) . . ?
C016 C00N C00O 125.0(8) . . ?
C016 C00N C2 121.1(8) . . ?
N2 C00O C00N 114.7(8) . . ?
N2 C00O C011 105.4(8) . . ?
C011 C00O C00N 139.8(9) . . ?
C2 C00P H00P 119.8 . . ?
C00W C00P H00P 119.8 . . ?
C00W C00P C2 120.4(9) . . ?
C00N C2 Ir1 115.2(6) . 3_656 ?
C00N C2 C00P 117.8(8) . . ?
C00P C2 Ir1 126.9(7) . 3_656 ?
N00H C00R C00K 105.6(8) . . ?
N00H C00R H00R 127.2 . . ?
C00K C00R H00R 127.2 . . ?
C1 C00S H00S 119.8 . . ?
C01L C00S H00S 119.8 . . ?
C01L C00S C1 120.3(9) . . ?
C00X C00T C00Y 122.4(8) . . ?
C00X C00T C01G 118.1(8) . . ?
C01G C00T C00Y 119.4(8) . . ?
C00S C1 Ir1 127.3(7) . . ?
C00S C1 C00V 117.4(8) . . ?
C00V C1 Ir1 115.3(6) . . ?
C1 C00V C00K 113.3(8) . . ?
C014 C00V C00K 125.0(8) . . ?
C014 C00V C1 121.6(9) . . ?
C00P C00W H00W 119.2 . . ?
C00P C00W C01D 121.5(9) . . ?
C01D C00W H00W 119.2 . . ?
C00T C00X O00B 119.3(8) . . ?
C00T C00X C013 121.3(8) . . ?
C013 C00X O00B 119.3(8) . . ?
C00T C00Y H00C 109.6 . . ?
C00T C00Y H00D 109.6 . . ?
H00C C00Y H00D 108.1 . . ?
C00Z C00Y C00T 110.3(7) . . ?
C00Z C00Y H00C 109.6 . . ?
C00Z C00Y H00D 109.6 . . ?
C015 C00Z C00Y 121.3(8) . . ?
C01V C00Z C00Y 120.4(8) . . ?
C01V C00Z C015 118.1(9) . . ?
O00A C010 C00J 109.5(8) . . ?
O00A C010 H01A 109.8 . . ?
O00A C010 H01B 109.8 . . ?
C00J C010 H01A 109.8 . . ?
C00J C010 H01B 109.8 . . ?
H01A C010 H01B 108.2 . . ?
N00M C011 C00O 104.9(8) . . ?
N00M C011 H011 127.6 . . ?
C00O C011 H011 127.6 . . ?
C015 C012 C017 121.1(8) . . ?
C01A C012 C015 118.7(9) . . ?
C01A C012 C017 119.6(9) . . ?
C00X C013 C018 122.2(8) . . ?
C01B C013 C00X 118.6(8) . . ?
C01B C013 C018 119.0(8) . . ?
C00V C014 H014 120.3 . . ?
C01R C014 C00V 119.4(9) . . ?
C01R C014 H014 120.3 . . ?
O00A C015 C00Z 118.4(8) . . ?
O00A C015 C012 120.4(8) . . ?
C012 C015 C00Z 121.0(8) . . ?
C00N C016 H016 119.9 . . ?
C00N C016 C01D 120.2(9) . . ?
C01D C016 H016 119.9 . . ?
C012 C017 H01C 109.8 . . ?
C012 C017 H01D 109.8 . . ?
H01C C017 H01D 108.3 . . ?
C01C C017 C012 109.2(7) . . ?
C01C C017 H01C 109.8 . . ?
C01C C017 H01D 109.8 . . ?
C013 C018 H01E 109.8 . . ?
C013 C018 H01F 109.8 . . ?
H01E C018 H01F 108.2 . . ?
C01M C018 C013 109.6(7) . . ?
C01M C018 H01E 109.8 . . ?
C01M C018 H01F 109.8 . . ?
C012 C01A H01G 119.0 . . ?
C012 C01A C01W 122.0(9) . . ?
C01W C01A H01G 119.0 . . ?
C013 C01B H01H 118.7 . . ?
C013 C01B C01H 122.7(9) . . ?
C01H C01B H01H 118.7 . . ?
C01I C01C C017 120.0(9) . . ?
C01I C01C C01U 117.4(9) . . ?
C01U C01C C017 122.4(9) . . ?
C00W C01D C016 119.0(9) . . ?
C00W C01D H01I 120.5 . . ?
C016 C01D H01I 120.5 . . ?
C01I C01E C022 121.5(9) . . ?
C01J C01E C01I 117.1(9) . . ?
C01J C01E C022 121.4(8) . . ?
O00G C01F C01M 118.4(8) . . ?
O00G C01F C01Q 120.1(9) . . ?
C01Q C01F C01M 121.3(8) . . ?
C00T C01G H01J 118.8 . . ?
C00T C01G C01H 122.5(9) . . ?
C01H C01G H01J 118.8 . . ?
C01B C01H C01G 116.7(8) . . ?
C01B C01H C023 120.6(9) . . ?
C01G C01H C023 122.7(9) . . ?
C01C C01I C01E 123.6(9) . . ?
C01C C01I H01K 118.2 . . ?
C01E C01I H01K 118.2 . . ?
C01E C01J H01L 119.0 . . ?
C01E C01J C01S 122.1(8) . . ?
C01S C01J H01L 119.0 . . ?
C00S C01L H01M 119.1 . . ?
C01R C01L C00S 121.8(10) . . ?
C01R C01L H01M 119.1 . . ?
C01F C01M C018 120.2(8) . . ?
C01P C01M C018 121.2(9) . . ?
C01P C01M C01F 118.4(9) . . ?
C01W C01N C13 104.3(17) . . ?
C01W C01N C7 106.7(17) . . ?
C12 C01N C01W 109.4(9) . . ?
C12 C01N C1AA 107.2(11) . . ?
C1AA C01N C01W 108.4(8) . . ?
C0 C01N C01W 113.7(9) . . ?
C0 C01N C12 109.9(10) . . ?
C0 C01N C1AA 108.0(11) . . ?
C9 C01N C01W 115.6(19) . . ?
C9 C01N C13 109(3) . . ?
C9 C01N C7 115(3) . . ?
C7 C01N C13 105(3) . . ?
H01N C01O H01O 109.5 . . ?
H01N C01O H01P 109.5 . . ?
H01O C01O H01P 109.5 . . ?
C020 C01O H01N 109.5 . . ?
C020 C01O H01O 109.5 . . ?
C020 C01O H01P 109.5 . . ?
C01M C01P H01Q 118.9 . . ?
C01Y C01P C01M 122.2(10) . . ?
C01Y C01P H01Q 118.9 . . ?
C01F C01Q C01X 120.9(8) . . ?
C01F C01Q C025 118.2(10) . . ?
C025 C01Q C01X 120.7(9) . . ?
C014 C01R H01R 120.3 . . ?
C01L C01R C014 119.4(9) . . ?
C01L C01R H01R 120.3 . . ?
C01J C01S C01X 118.2(8) . . ?
C01U C01S C01J 118.1(9) . . ?
C01U C01S C01X 123.7(9) . . ?
N00H C01T H01S 109.4 . . ?
N00H C01T H01T 109.4 . . ?
N00H C01T C02D 111.1(8) . . ?
H01S C01T H01T 108.0 . . ?
C02D C01T H01S 109.4 . . ?
C02D C01T H01T 109.4 . . ?
O00I C01U C01S 118.7(8) . . ?
C01C C01U O00I 119.8(8) . . ?
C01C C01U C01S 121.5(9) . . ?
C00Z C01V H01V 118.8 . . ?
C01W C01V C00Z 122.4(9) . . ?
C01W C01V H01V 118.8 . . ?
C01A C01W C01N 120.7(9) . . ?
C01V C01W C01A 117.5(8) . . ?
C01V C01W C01N 121.7(9) . . ?
C01Q C01X C01S 112.1(8) . . ?
C01Q C01X H01U 109.2 . . ?
C01Q C01X H01W 109.2 . . ?
C01S C01X H01U 109.2 . . ?
C01S C01X H01W 109.2 . . ?
H01U C01X H01W 107.9 . . ?
C01P C01Y C02A 121.2(10) . . ?
C025 C01Y C01P 117.6(9) . . ?
C025 C01Y C02A 121.2(10) . . ?
Cl04 C01Z H01X 109.3 . . ?
Cl04 C01Z H01Y 109.3 . . ?
Cl05 C01Z Cl04 111.8(6) . . ?
Cl05 C01Z H01X 109.3 . . ?
Cl05 C01Z H01Y 109.3 . . ?
H01X C01Z H01Y 107.9 . . ?
C01O C020 H02A 108.9 . . ?
C01O C020 H02B 108.9 . . ?
H02A C020 H02B 107.7 . . ?
C02C C020 C01O 113.5(9) . . ?
C02C C020 H02A 108.9 . . ?
C02C C020 H02B 108.9 . . ?
H02C C021 H02D 109.5 . . ?
H02C C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C022 C021 H02C 109.5 . . ?
C022 C021 H02D 109.5 . . ?
C022 C021 H02E 109.5 . . ?
C01E C022 C024 107.7(8) . . ?
C021 C022 C01E 113.0(9) . . ?
C021 C022 C024 109.2(9) . . ?
C021 C022 C02O 108.3(9) . . ?
C02O C022 C01E 110.3(8) . . ?
C02O C022 C024 108.2(10) . . ?
C01H C023 C02K 109.1(9) . . ?
C01H C023 C02U 109.4(9) . . ?
C02E C023 C01H 112.6(9) . . ?
C02E C023 C02K 108.8(10) . . ?
C02E C023 C02U 108.0(10) . . ?
C02U C023 C02K 108.9(11) . . ?
C022 C024 H02F 109.5 . . ?
C022 C024 H02G 109.5 . . ?
C022 C024 H02H 109.5 . . ?
H02F C024 H02G 109.5 . . ?
H02F C024 H02H 109.5 . . ?
H02G C024 H02H 109.5 . . ?
C01Q C025 H025 118.9 . . ?
C01Y C025 C01Q 122.3(10) . . ?
C01Y C025 H025 118.9 . . ?
O00B C028 H02K 108.2 . . ?
O00B C028 H02L 108.2 . . ?
O00B C028 H02I 106.8 . . ?
O00B C028 H02J 106.8 . . ?
O00B C028 C02Z 116.4(13) . . ?
O00B C028 C21 122.2(13) . . ?
H02K C028 H02L 107.3 . . ?
H02I C028 H02J 106.6 . . ?
C02Z C028 H02K 108.2 . . ?
C02Z C028 H02L 108.2 . . ?
C21 C028 H02I 106.8 . . ?
C21 C028 H02J 106.8 . . ?
C0AA C02A C01Y 110.6(12) . . ?
C0AA C02A C5 103.4(18) . . ?
C18B C02A C01Y 108.8(13) . . ?
C3 C02A C01Y 105.3(12) . . ?
C3 C02A C18B 106.4(18) . . ?
C4 C02A C01Y 112.3(12) . . ?
C4 C02A C18B 113.9(18) . . ?
C4 C02A C3 109.6(19) . . ?
C5 C02A C01Y 107.9(12) . . ?
C18A C02A C01Y 114.3(13) . . ?
C18A C02A C0AA 109.9(18) . . ?
C18A C02A C5 110.3(17) . . ?
O00I C02C C020 110.1(9) . . ?
O00I C02C H02M 109.6 . . ?
O00I C02C H02N 109.6 . . ?
C020 C02C H02M 109.6 . . ?
C020 C02C H02N 109.6 . . ?
H02M C02C H02N 108.2 . . ?
O00G C02D C01T 109.5(8) . . ?
O00G C02D H02O 109.8 . . ?
O00G C02D H02P 109.8 . . ?
C01T C02D H02O 109.8 . . ?
C01T C02D H02P 109.8 . . ?
H02O C02D H02P 108.2 . . ?
C023 C02E H02Q 109.5 . . ?
C023 C02E H02R 109.5 . . ?
C023 C02E H02S 109.5 . . ?
H02Q C02E H02R 109.5 . . ?
H02Q C02E H02S 109.5 . . ?
H02R C02E H02S 109.5 . . ?
Cl08 C02F H4AA 109.2 . . ?
Cl08 C02F H 109.2 . . ?
H4AA C02F H 107.9 . . ?
C02G C02F Cl08 112.1(10) . . ?
C02G C02F H4AA 109.2 . . ?
C02G C02F H 109.2 . . ?
Cl06 C02G H5AA 108.7 . . ?
Cl06 C02G HA 108.7 . . ?
C02F C02G Cl06 114.3(10) . . ?
C02F C02G H5AA 108.7 . . ?
C02F C02G HA 108.7 . . ?
H5AA C02G HA 107.6 . . ?
Cl C02I HB 111.2 . . ?
Cl C02I H2AA 111.2 . . ?
HB C02I H2AA 109.1 . . ?
HC C02I HD 108.1 . . ?
HE C02I HF 106.5 . . ?
HG C02I HH 108.1 . . ?
C02M C02I Cl 103.0(9) . . ?
C02M C02I HB 111.2 . . ?
C02M C02I H2AA 111.2 . . ?
C02M C02I HC 109.6 . . ?
C02M C02I HD 109.6 . . ?
C02M C02I HE 106.6 . . ?
C02M C02I HF 106.6 . . ?
C02M C02I HG 109.5 . . ?
C02M C02I HH 109.5 . . ?
C02M C02I Cl6 110.2(13) . . ?
C02M C02I Cl7 123.1(10) . . ?
C02M C02I Cl10 110.7(13) . . ?
Cl6 C02I HC 109.6 . . ?
Cl6 C02I HD 109.6 . . ?
Cl7 C02I HE 106.6 . . ?
Cl7 C02I HF 106.6 . . ?
Cl10 C02I HG 109.5 . . ?
Cl10 C02I HH 109.5 . . ?
C023 C02K H02T 109.5 . . ?
C023 C02K H02U 109.5 . . ?
C023 C02K H02V 109.5 . . ?
H02T C02K H02U 109.5 . . ?
H02T C02K H02V 109.5 . . ?
H02U C02K H02V 109.5 . . ?
C01N C12 H12A 109.5 . . ?
C01N C12 H12B 109.5 . . ?
C01N C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl00 C02M H3AA 108.2 . . ?
Cl00 C02M HI 108.2 . . ?
C02I C02M Cl00 116.6(8) . . ?
C02I C02M H3AA 108.2 . . ?
C02I C02M HI 108.2 . . ?
C02I C02M HJ 94.9 . . ?
C02I C02M HK 94.9 . . ?
C02I C02M Cl8 164.3(9) . . ?
H3AA C02M HI 107.3 . . ?
HJ C02M HK 103.2 . . ?
Cl8 C02M HJ 94.9 . . ?
Cl8 C02M HK 94.9 . . ?
Cl03 C02N H6AA 109.4 . . ?
Cl03 C02N HL 109.4 . . ?
C02N C02N Cl03 111.2(12) 3_776 . ?
C02N C02N H6AA 109.4 3_776 . ?
C02N C02N HL 109.4 3_776 . ?
H6AA C02N HL 108.0 . . ?
C022 C02O H02W 109.5 . . ?
C022 C02O H02X 109.5 . . ?
C022 C02O H02Y 109.5 . . ?
H02W C02O H02X 109.5 . . ?
H02W C02O H02Y 109.5 . . ?
H02X C02O H02Y 109.5 . . ?
C01N C1AA H1AA 109.5 . . ?
C01N C1AA H1AB 109.5 . . ?
C01N C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C01N C0 H0A 109.5 . . ?
C01N C0 H0B 109.5 . . ?
C01N C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C023 C02U H02Z 109.5 . . ?
C023 C02U HM 109.5 . . ?
C023 C02U HN 109.5 . . ?
H02Z C02U HM 109.5 . . ?
H02Z C02U HN 109.5 . . ?
HM C02U HN 109.5 . . ?
C02A C0AA H0AA 109.5 . . ?
C02A C0AA H0AB 109.5 . . ?
C02A C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C028 C02Z H02 110.7 . . ?
C028 C02Z HO 110.7 . . ?
C028 C02Z C032 105.3(18) . . ?
H02 C02Z HO 108.8 . . ?
C032 C02Z H02 110.7 . . ?
C032 C02Z HO 110.7 . . ?
C02Z C032 H03A 109.5 . . ?
C02Z C032 H03B 109.5 . . ?
C02Z C032 H03C 109.5 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C028 C21 C20 113.7(17) . . ?
C028 C21 H21A 108.8 . . ?
C028 C21 H21B 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C02A C18B H18A 109.5 . . ?
C02A C18B H18B 109.5 . . ?
C02A C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C02A C3 H3A 109.5 . . ?
C02A C3 H3B 109.5 . . ?
C02A C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01N C13 H13A 109.5 . . ?
C01N C13 H13B 109.5 . . ?
C01N C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C01N C9 H9A 109.5 . . ?
C01N C9 H9B 109.5 . . ?
C01N C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01N C7 H7A 109.5 . . ?
C01N C7 H7B 109.5 . . ?
C01N C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C02A C4 H4A 109.5 . . ?
C02A C4 H4B 109.5 . . ?
C02A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C02A C5 H5A 109.5 . . ?
C02A C5 H5B 109.5 . . ?
C02A C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C02A C18A H18D 109.5 . . ?
C02A C18A H18E 109.5 . . ?
C02A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Cl2 C6 H6A 105.4 . . ?
Cl2 C6 H6B 105.4 . . ?
H6A C6 H6B 106.0 . . ?
C8 C6 Cl2 127.6(19) . . ?
C8 C6 H6A 105.4 . . ?
C8 C6 H6B 105.4 . . ?
Cl0A C8 H8A 108.2 . . ?
Cl0A C8 H8B 108.2 . . ?
C6 C8 Cl0A 116.2(18) . . ?
C6 C8 H8A 108.2 . . ?
C6 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C00K C00R -172.5(6) . . . . ?
Ir1 N1 C00K C00V 5.4(9) . . . . ?
Ir1 N1 N00L N00H 169.6(6) . . . . ?
Ir1 N2 N00E N00M -174.0(6) 3_656 . . . ?
Ir1 N2 C00O C00N -2.0(10) 3_656 . . . ?
Ir1 N2 C00O C011 174.1(6) 3_656 . . . ?
Ir1 C1 C00V C00K 3.9(10) . . . . ?
Ir1 C1 C00V C014 -177.9(7) . . . . ?
Cl08 C02F C02G Cl06 66.9(13) . . . . ?
O00B C00X C013 C018 -7.5(14) . . . . ?
O00B C00X C013 C01B 177.6(8) . . . . ?
O00B C028 C02Z C032 -176.4(16) . . . . ?
O00B C028 C21 C20 -167(2) . . . . ?
N1 C00K C00R N00H 1.7(9) . . . . ?
N1 C00K C00V C1 -6.0(11) . . . . ?
N1 C00K C00V C014 175.8(8) . . . . ?
N2 N00E N00M C00J -179.3(7) . . . . ?
N2 N00E N00M C011 1.2(9) . . . . ?
N2 C00O C011 N00M 1.3(10) . . . . ?
N00E N2 C00O C00N -176.7(7) . . . . ?
N00E N2 C00O C011 -0.6(10) . . . . ?
N00E N00M C011 C00O -1.6(10) . . . . ?
O00G C01F C01M C018 3.7(12) . . . . ?
O00G C01F C01M C01P 178.4(8) . . . . ?
O00G C01F C01Q C01X -2.8(13) . . . . ?
O00G C01F C01Q C025 -177.3(8) . . . . ?
N00H C01T C02D O00G -176.0(10) . . . . ?
C00J N00M C011 C00O 178.9(8) . . . . ?
C00K N1 N00L N00H 0.7(9) . . . . ?
C00K C00V C014 C01R 176.6(9) . . . . ?
N00L N1 C00K C00R -1.5(9) . . . . ?
N00L N1 C00K C00V 176.3(7) . . . . ?
N00L N00H C00R C00K -1.4(10) . . . . ?
N00L N00H C01T C02D 85.5(12) . . . . ?
N00M C00J C010 O00A 176.6(7) . . . . ?
C00N C00O C011 N00M 175.8(11) . . . . ?
C00N C016 C01D C00W 2.0(15) . . . . ?
C00O N2 N00E N00M -0.3(9) . . . . ?
C00O C00N C2 Ir1 -2.3(10) . . . 3_656 ?
C00O C00N C2 C00P -180.0(8) . . . . ?
C00O C00N C016 C01D 178.6(9) . . . . ?
C00P C00W C01D C016 -0.1(15) . . . . ?
C2 C00N C00O N2 2.7(11) . . . . ?
C2 C00N C00O C011 -171.4(11) . . . . ?
C2 C00N C016 C01D -2.3(14) . . . . ?
C2 C00P C00W C01D -1.4(14) . . . . ?
C00R N00H N00L N1 0.4(9) . . . . ?
C00R N00H C01T C02D -92.9(13) . . . . ?
C00R C00K C00V C1 170.8(10) . . . . ?
C00R C00K C00V C014 -7.3(17) . . . . ?
C00S C1 C00V C00K -177.3(8) . . . . ?
C00S C1 C00V C014 0.9(13) . . . . ?
C00S C01L C01R C014 -0.7(17) . . . . ?
C00T C00X C013 C018 169.6(9) . . . . ?
C00T C00X C013 C01B -5.3(14) . . . . ?
C00T C00Y C00Z C015 -79.5(10) . . . . ?
C00T C00Y C00Z C01V 94.8(9) . . . . ?
C00T C01G C01H C01B -3.2(14) . . . . ?
C00T C01G C01H C023 176.3(9) . . . . ?
C1 C00S C01L C01R 0.2(16) . . . . ?
C1 C00V C014 C01R -1.4(14) . . . . ?
C00V C00K C00R N00H -175.4(10) . . . . ?
C00V C014 C01R C01L 1.2(16) . . . . ?
C00W C00P C2 Ir1 -176.3(7) . . . 3_656 ?
C00W C00P C2 C00N 1.0(13) . . . . ?
C00X O00B C028 C02Z 73.8(17) . . . . ?
C00X O00B C028 C21 161.1(18) . . . . ?
C00X C00T C00Y C00Z 119.6(9) . . . . ?
C00X C00T C01G C01H 0.0(14) . . . . ?
C00X C013 C018 C01M -115.9(10) . . . . ?
C00X C013 C01B C01H 1.9(15) . . . . ?
C00Y C00T C00X O00B 5.7(13) . . . . ?
C00Y C00T C00X C013 -171.4(9) . . . . ?
C00Y C00T C01G C01H 175.9(8) . . . . ?
C00Y C00Z C015 O00A -5.1(12) . . . . ?
C00Y C00Z C015 C012 169.4(8) . . . . ?
C00Y C00Z C01V C01W -172.3(8) . . . . ?
C00Z C01V C01W C01A 0.5(13) . . . . ?
C00Z C01V C01W C01N 179.0(8) . . . . ?
C010 O00A C015 C00Z -112.1(9) . . . . ?
C010 O00A C015 C012 73.4(10) . . . . ?
C010 C00J N00M N00E -34.8(11) . . . . ?
C010 C00J N00M C011 144.6(9) . . . . ?
C012 C017 C01C C01I 64.0(11) . . . . ?
C012 C017 C01C C01U -112.6(10) . . . . ?
C012 C01A C01W C01N -179.0(8) . . . . ?
C012 C01A C01W C01V -0.4(13) . . . . ?
C013 C018 C01M C01F 71.3(11) . . . . ?
C013 C018 C01M C01P -103.3(10) . . . . ?
C013 C01B C01H C01G 2.3(14) . . . . ?
C013 C01B C01H C023 -177.2(9) . . . . ?
C015 O00A C010 C00J 98.8(9) . . . . ?
C015 C00Z C01V C01W 2.2(13) . . . . ?
C015 C012 C017 C01C 74.8(11) . . . . ?
C015 C012 C01A C01W -2.4(13) . . . . ?
C016 C00N C00O N2 -178.1(9) . . . . ?
C016 C00N C00O C011 7.8(18) . . . . ?
C016 C00N C2 Ir1 178.5(7) . . . 3_656 ?
C016 C00N C2 C00P 0.9(13) . . . . ?
C017 C012 C015 O00A 8.2(12) . . . . ?
C017 C012 C015 C00Z -166.1(8) . . . . ?
C017 C012 C01A C01W 169.1(8) . . . . ?
C017 C01C C01I C01E -175.9(8) . . . . ?
C017 C01C C01U O00I -5.4(13) . . . . ?
C017 C01C C01U C01S 172.7(9) . . . . ?
C018 C013 C01B C01H -173.3(9) . . . . ?
C018 C01M C01P C01Y 171.8(9) . . . . ?
Cl C02I C02M Cl00 10.3(13) . . . . ?
C01A C012 C015 O00A 179.5(7) . . . . ?
C01A C012 C015 C00Z 5.2(13) . . . . ?
C01A C012 C017 C01C -96.5(10) . . . . ?
C01B C013 C018 C01M 59.1(11) . . . . ?
C01B C01H C023 C02E -170.7(10) . . . . ?
C01B C01H C023 C02K 68.4(13) . . . . ?
C01B C01H C023 C02U -50.7(13) . . . . ?
C01E C01J C01S C01U -0.9(13) . . . . ?
C01E C01J C01S C01X 176.8(8) . . . . ?
C01F O00G C02D C01T -144.1(10) . . . . ?
C01F C01M C01P C01Y -2.8(14) . . . . ?
C01F C01Q C01X C01S -71.8(12) . . . . ?
C01F C01Q C025 C01Y 0.5(15) . . . . ?
C01G C00T C00X O00B -178.5(8) . . . . ?
C01G C00T C00X C013 4.4(14) . . . . ?
C01G C00T C00Y C00Z -56.2(11) . . . . ?
C01G C01H C023 C02E 9.8(15) . . . . ?
C01G C01H C023 C02K -111.1(12) . . . . ?
C01G C01H C023 C02U 129.9(11) . . . . ?
C01I C01C C01U O00I 178.0(8) . . . . ?
C01I C01C C01U C01S -3.9(13) . . . . ?
C01I C01E C01J C01S -2.0(13) . . . . ?
C01I C01E C022 C021 -167.4(9) . . . . ?
C01I C01E C022 C024 72.0(11) . . . . ?
C01I C01E C022 C02O -46.0(12) . . . . ?
C01J C01E C01I C01C 2.1(13) . . . . ?
C01J C01E C022 C021 14.2(13) . . . . ?
C01J C01E C022 C024 -106.5(10) . . . . ?
C01J C01E C022 C02O 135.6(10) . . . . ?
C01J C01S C01U O00I -177.9(8) . . . . ?
C01J C01S C01U C01C 4.0(14) . . . . ?
C01J C01S C01X C01Q -62.5(11) . . . . ?
C01L C00S C1 Ir1 178.3(7) . . . . ?
C01L C00S C1 C00V -0.3(14) . . . . ?
C01M C01F C01Q C01X 172.3(9) . . . . ?
C01M C01F C01Q C025 -2.2(14) . . . . ?
C01M C01P C01Y C025 1.2(15) . . . . ?
C01M C01P C01Y C02A -176.4(10) . . . . ?
C01O C020 C02C O00I 178.4(10) . . . . ?
C01P C01Y C025 C01Q 0.0(15) . . . . ?
C01P C01Y C02A C0AA -48.3(19) . . . . ?
C01P C01Y C02A C18B -135.8(16) . . . . ?
C01P C01Y C02A C3 110.4(16) . . . . ?
C01P C01Y C02A C4 -9(2) . . . . ?
C01P C01Y C02A C5 64.1(17) . . . . ?
C01P C01Y C02A C18A -172.9(16) . . . . ?
C01Q C01F C01M C018 -171.4(8) . . . . ?
C01Q C01F C01M C01P 3.3(13) . . . . ?
C01T N00H N00L N1 -178.2(7) . . . . ?
C01T N00H C00R C00K 177.1(8) . . . . ?
C01U O00I C02C C020 -172.5(9) . . . . ?
C01U C01C C01I C01E 0.8(14) . . . . ?
C01U C01S C01X C01Q 115.1(10) . . . . ?
C01V C00Z C015 O00A -179.5(7) . . . . ?
C01V C00Z C015 C012 -5.1(12) . . . . ?
C01X C01Q C025 C01Y -174.0(9) . . . . ?
C01X C01S C01U O00I 4.6(14) . . . . ?
C01X C01S C01U C01C -173.6(9) . . . . ?
C022 C01E C01I C01C -176.4(8) . . . . ?
C022 C01E C01J C01S 176.5(8) . . . . ?
C025 C01Q C01X C01S 102.6(10) . . . . ?
C025 C01Y C02A C0AA 134.2(17) . . . . ?
C025 C01Y C02A C18B 46.7(18) . . . . ?
C025 C01Y C02A C3 -67.1(18) . . . . ?
C025 C01Y C02A C4 173.7(17) . . . . ?
C025 C01Y C02A C5 -113.5(16) . . . . ?
C025 C01Y C02A C18A 10(2) . . . . ?
C028 O00B C00X C00T 77.1(12) . . . . ?
C028 O00B C00X C013 -105.8(11) . . . . ?
C02A C01Y C025 C01Q 177.6(10) . . . . ?
C02C O00I C01U C01C -93.2(10) . . . . ?
C02C O00I C01U C01S 88.7(10) . . . . ?
C02D O00G C01F C01M 105.5(10) . . . . ?
C02D O00G C01F C01Q -79.3(12) . . . . ?
C12 C01N C01W C01A -54.9(12) . . . . ?
C12 C01N C01W C01V 126.6(11) . . . . ?
C1AA C01N C01W C01A 61.7(13) . . . . ?
C1AA C01N C01W C01V -116.8(11) . . . . ?
C0 C01N C01W C01A -178.2(10) . . . . ?
C0 C01N C01W C01V 3.4(14) . . . . ?
Cl7 C02I C02M Cl8 -3(5) . . . . ?
C13 C01N C01W C01A -128(2) . . . . ?
C13 C01N C01W C01V 53(2) . . . . ?
C9 C01N C01W C01A -8(3) . . . . ?
C9 C01N C01W C01V 173(2) . . . . ?
C7 C01N C01W C01A 121(2) . . . . ?
C7 C01N C01W C01V -57(2) . . . . ?
Cl2 C6 C8 Cl0A 36(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.101 -0.172 0.369 191.7 46.1 '1 CH2Cl2'
2 -0.101 0.172 0.631 191.7 45.4 '1 CH2Cl2'
3 -0.101 0.328 0.131 191.7 45.4 '1 CH2Cl2'
4 0.101 0.672 0.869 191.7 46.1 '1 CH2Cl2'
5 0.181 0.736 0.654 8.5 0.0 ?
6 0.181 0.764 0.154 8.5 0.0 ?
7 0.819 0.236 0.846 8.5 0.0 ?
8 0.819 0.264 0.346 8.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, C2H4Cl2'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_v872b
_database_code_depnum_ccdc_archive 'CCDC 2045268'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C188 H200 Ir2 N16 O8, 2(Cl), 2(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C194 H214 Cl6 Ir2 N16 O9'
_chemical_formula_weight         3510.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   27.5551(9)
_cell_length_b                   21.0953(7)
_cell_length_c                   33.6113(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19537.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0837 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.7545. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            94035
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.765
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'PHOTON III area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'mixed mode'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                27481
_reflns_number_total             34200
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.309(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2026
_refine_ls_number_reflns         34200
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+35.5769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.691(7)
 0.309(7)
2. 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
3. Restrained distances
 C16-C2AA
 2.6 with sigma of 0.02
 C12-C8B
 2.55 with sigma of 0.02
 C1AA-C12
 2.55 with sigma of 0.02
 C05A-C05X
 1.54 with sigma of 0.02
 C5AA-C05N \\sim C11-C05N \\sim C3A-C05N \\sim C3B-C05N \\sim C05N-C3AA \\sim
C9-C05N
 with sigma of 0.02
 C8B-C064 \\sim C5-C064 \\sim C1AA-C064
 with sigma of 0.02
 C043-C0 \\sim C043-C16 \\sim C043-C13 \\sim C043-C4AA \\sim C043-C14 \\sim
C043-C2AA
 with sigma of 0.02
 C12B-C05Q \\sim C12A-C05Q \\sim C05Q-C17 \\sim C05Q-C6 \\sim C05Q-C7 \\sim
C05Q-C18
 with sigma of 0.02
 C1AA-C064 \\sim C0AA-C064 \\sim C064-C12 \\sim C064-C5 \\sim C8B-C064 \\sim
C8A-C064
 with sigma of 0.02
 C06H-C06F \\sim C06I-C06C
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C3AA) = Uanis(C3B) = Uanis(C3A) = Uanis(C5AA) = Uanis(C11)
Uanis(C13) = Uanis(C4AA) = Uanis(C14) = Uanis(C2AA) = Uanis(C0) = Uanis(C16)
Uanis(C12A) = Uanis(C12B) = Uanis(C18) = Uanis(C7) = Uanis(C6) = Uanis(C17)
Uanis(C1AA) = Uanis(C0AA) = Uanis(C12) = Uanis(C5) = Uanis(C8B) = Uanis(C8A)
Uanis(C06I) = Uanis(C06C)
Uanis(C05Y) = Uanis(C04T) = Uanis(C06G)
Uanis(C04E) = Uanis(C04F) = Uanis(C02W)
Uanis(C05Q) = Uanis(C12B) = Uanis(C12A) = Uanis(C17) = Uanis(C6) = Uanis(C7) =
Uanis(C18)
Uanis(C064) = Uanis(C5) = Uanis(C12) = Uanis(C0AA) = Uanis(C1AA) = Uanis(C8A) =
Uanis(C8B)
5. Others
 Fixed Sof: C0(0.66) H0A(0.66) H0B(0.66) H0C(0.66) C3AA(0.5) H3AB(0.5)
 H3AC(0.5) H3AD(0.5) C4AA(0.34) H4AB(0.34) H4AC(0.34) H4AD(0.34) C5AA(0.5)
 H5AB(0.5) H5AC(0.5) H5AD(0.5) C2AA(0.34) H2AB(0.34) H2AC(0.34) H2AD(0.34)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5) C12B(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C3B(0.5)
 H3BA(0.5) H3BB(0.5) H3BC(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5) C9(0.5)
 H9A(0.5) H9B(0.5) H9C(0.5) C3A(0.5) H3AE(0.5) H3AF(0.5) H3AG(0.5) C11(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) C1AA(0.5) H1AB(0.5) H1AC(0.5) H1AD(0.5)
 C13(0.66) H13A(0.66) H13B(0.66) H13C(0.66) C14(0.66) H14A(0.66) H14B(0.66)
 H14C(0.66) C16(0.34) H16A(0.34) H16B(0.34) H16C(0.34) C12A(0.5) H12D(0.5)
 H12E(0.5) H12F(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C0AA(0.5) H0AB(0.5) H0AC(0.5) H0AD(0.5) C8A(0.5) H8AB(0.5)
 H8AC(0.5) H8AD(0.5) C12(0.5) H12G(0.5) H12H(0.5) H12I(0.5)
 Fixed X: Ir1(0.21197)
 Fixed Y: Ir1(0.29994)
 Fixed Z: Ir1(0.55842)
6.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C016(H01C,H01D), C017(H01E,H01F), C01B(H01G,H01H), C01X(H01R,
 H01S), C029(H02A,H02B), C02R(H02G,H02H), C035(H03A,H03B), C038(H03C,H03D),
 C03D(H03F,H03G), C03K(H03I,H03K), C03R(H03L,H03O), C03T(H03P,H03Q), C041(H04A,
 H04B), C04J(H04M,H04N), C04K(H04O,H04P), C04N(H04T,H04U), C04Q(H04X,H04Y),
 C04U(H0AA,HB), C050(H05A,H05B), C05G(H05N,H05O), C05M(H05T,H05U), C05T(H05,HC),
  C05V(H9AA,HD), C05X(H6AA,HE), C069(H06U,H06V), C06H(H06Q,H06R), C06I(H06S,
 H06T)
6.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C1AA(H1AB,H1AC,H1AD), C12A(H12D,H12E,H12F), C0AA(H0AB,H0AC,
 H0AD)
6.c Aromatic/amide H refined with riding coordinates:
 C012(H012), C01C(H01I), C01D(H01J), C01F(H01K), C01I(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01U(H01U), C023(H023),
 C024(H024), C028(H028), C02A(H02C), C02C(H02D), C02D(H02E), C02F(H02F),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02S(H02S),
 C02Z(H02Z), C030(H030), C031(H031), C033(H033), C036(H036), C03A(H03E),
 C03G(H03H), C03J(H03J), C03M(H03M), C03N(H03N), C03S(H03S), C03U(H03U),
 C03W(H03W), C03X(H03X), C03Y(H03Y), C044(H044), C046(H046), C047(H047),
 C048(H048), C049(H049), C04B(H04C), C04D(H04D), C04H(H04K), C04I(H04L),
 C04O(H04V), C04P(H04W), C04R(H04Z), C04W(H1AA), C04X(H2AA), C04Y(H3AA),
 C04Z(H4AA), C052(H052), C054(H054), C055(H055), C056(H056), C057(H057),
 C05D(H05L), C05E(H05M), C05K(H05S), C05P(H05Y), C05S(H05Z), C05W(H5AA),
 C05Z(H8AA), C06B(H06G)
6.d Idealised Me refined as rotating group:
 C02T(H02I,H02J,H02K), C02V(H02Q,H02R,H02T), C02W(H02U,H02V,H02W), C04E(H04E,
 H04F,H04G), C04F(H04H,H04I,H04J), C04L(H04Q,H04R,H04S), C04T(H04,H,HA),
 C059(H05C,H05D,H05E), C05A(H05F,H05G,H05H), C05C(H05I,H05J,H05K), C05H(H05P,
 H05Q,H05R), C05O(H05V,H05W,H05X), C0(H0A,H0B,H0C), C05Y(H7AA,HF,HG), C061(H06A,
 H06B,H06C), C3AA(H3AB,H3AC,H3AD), C063(H06D,H06E,H06F), C4AA(H4AB,H4AC,H4AD),
 C5AA(H5AB,H5AC,H5AD), C06C(H06K,H06L,H06M), C06F(H06N,H06O,H06P), C06G(H06H,
 H06I,H06J), C2AA(H2AB,H2AC,H2AD), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12B(H12A,
 H12B,H12C), C3B(H3BA,H3BB,H3BC), C8B(H8BA,H8BB,H8BC), C9(H9A,H9B,H9C),
 C3A(H3AE,H3AF,H3AG), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C8A(H8AB,
 H8AC,H8AD), C12(H12G,H12H,H12I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2120 0.2999 0.5584 0.02171(10) Uani 1 1 d . . . . .
Ir2 Ir 0.18382(2) 0.70618(2) 0.43507(2) 0.02068(10) Uani 1 1 d . . . . .
Cl04 Cl -0.01876(13) 0.2646(2) 0.64078(12) 0.0572(10) Uani 1 1 d . . . . .
Cl06 Cl 0.09601(15) 0.1767(2) 0.61693(13) 0.0655(11) Uani 1 1 d . . . . .
Cl07 Cl 0.42345(15) 0.7117(2) 0.36740(13) 0.0651(11) Uani 1 1 d . . . . .
Cl08 Cl 0.10304(18) 0.0905(2) 0.68343(14) 0.0781(13) Uani 1 1 d . . . . .
Cl09 Cl 0.31233(18) 0.8177(3) 0.36891(14) 0.0798(13) Uani 1 1 d . . . . .
Cl0A Cl 0.37476(19) 0.8762(3) 0.31039(16) 0.0922(15) Uani 1 1 d . . . . .
O00C O 0.4126(3) 0.6822(4) 0.5068(2) 0.0272(18) Uani 1 1 d . . . . .
N4 N 0.2276(3) 0.2024(4) 0.5467(2) 0.023(2) Uani 1 1 d . . . . .
O00E O -0.0923(3) 0.4350(4) 0.4651(2) 0.0292(18) Uani 1 1 d . . . . .
O00F O -0.0198(3) 0.3208(3) 0.4954(2) 0.0242(17) Uani 1 1 d . . . . .
N5 N 0.1119(3) 0.6891(4) 0.4329(4) 0.027(2) Uani 1 1 d . . . . .
O00H O 0.4900(2) 0.5624(4) 0.5290(2) 0.0283(18) Uani 1 1 d . . . . .
O00J O 0.0355(3) 0.4257(4) 0.4387(3) 0.0367(19) Uani 1 1 d . . . . .
N8 N 0.1908(3) 0.7515(4) 0.3782(3) 0.024(2) Uani 1 1 d . . . . .
O00L O 0.3692(3) 0.5847(4) 0.5642(2) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.2836(3) 0.3176(3) 0.5594(4) 0.0222(18) Uani 1 1 d . . . . .
N6 N 0.2573(3) 0.7060(4) 0.4407(3) 0.021(2) Uani 1 1 d . . . . .
O00O O 0.4281(3) 0.4468(3) 0.5784(2) 0.0267(17) Uani 1 1 d . . . . .
N00P N 0.2881(3) 0.7496(4) 0.4557(3) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.2083(3) 0.2612(4) 0.6162(3) 0.024(2) Uani 1 1 d . . . . .
O00R O -0.0316(3) 0.5591(3) 0.4177(2) 0.0267(17) Uani 1 1 d . . . . .
N00S N 0.3153(4) 0.3199(5) 0.5898(3) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.1701(3) 0.8040(4) 0.4483(3) 0.025(2) Uani 1 1 d . . . . .
N00U N 0.3316(3) 0.7201(4) 0.4512(3) 0.023(2) Uani 1 1 d . . . . .
N00V N 0.0388(3) 0.6670(5) 0.4187(3) 0.033(3) Uani 1 1 d . . . . .
N00W N 0.3569(3) 0.3383(4) 0.5728(3) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.1378(3) 0.2972(4) 0.5543(3) 0.021(2) Uani 1 1 d . . . . .
C00Y C 0.2180(4) 0.1960(5) 0.6178(3) 0.024(2) Uani 1 1 d . . . . .
N00Z N 0.0633(3) 0.2799(4) 0.5476(3) 0.027(2) Uani 1 1 d . . . . .
C010 C 0.2803(4) 0.6531(5) 0.4289(3) 0.024(2) Uani 1 1 d . . . . .
N011 N 0.1075(3) 0.2549(4) 0.5396(3) 0.026(2) Uani 1 1 d . . . . .
C012 C 0.2391(4) 0.1746(5) 0.5131(3) 0.022(2) Uani 1 1 d . . . . .
H012 H 0.2376 0.1989 0.4894 0.027 Uiso 1 1 calc R . . . .
C013 C -0.1225(4) 0.3074(6) 0.4748(3) 0.029(3) Uani 1 1 d . . . . .
H01A H -0.1451 0.2742 0.4845 0.035 Uiso 1 1 calc R . . . .
H01B H -0.1093 0.3301 0.4982 0.035 Uiso 1 1 calc R . . . .
C014 C 0.2723(4) 0.0074(5) 0.5389(4) 0.030(3) Uani 1 1 d . . . . .
C016 C 0.4185(4) 0.7169(5) 0.4698(3) 0.025(3) Uani 1 1 d . . . . .
H01C H 0.4237 0.6863 0.4479 0.030 Uiso 1 1 calc R . . . .
H01D H 0.4478 0.7438 0.4718 0.030 Uiso 1 1 calc R . . . .
C017 C 0.3392(4) 0.7167(5) 0.5642(4) 0.031(3) Uani 1 1 d . . . . .
H01E H 0.3335 0.6969 0.5380 0.037 Uiso 1 1 calc R . . . .
H01F H 0.3183 0.7548 0.5662 0.037 Uiso 1 1 calc R . . . .
C018 C -0.1495(4) 0.3532(5) 0.4485(3) 0.021(2) Uani 1 1 d . . . . .
C019 C 0.3922(4) 0.7366(5) 0.5674(3) 0.028(3) Uani 1 1 d . . . . .
C2 C 0.1949(4) 0.3867(6) 0.5788(3) 0.027(3) Uani 1 1 d . . . . .
C01B C 0.3758(3) 0.7581(5) 0.4597(4) 0.026(3) Uani 1 1 d . . . . .
H01G H 0.3692 0.7870 0.4823 0.031 Uiso 1 1 calc R . . . .
H01H H 0.3838 0.7843 0.4362 0.031 Uiso 1 1 calc R . . . .
C01C C 0.2340(4) 0.0655(6) 0.6161(4) 0.035(3) Uani 1 1 d . . . . .
H01I H 0.2376 0.0207 0.6158 0.042 Uiso 1 1 calc R . . . .
C01D C 0.2534(4) 0.1116(6) 0.5102(3) 0.029(3) Uani 1 1 d . . . . .
H01J H 0.2627 0.0949 0.4851 0.035 Uiso 1 1 calc R . . . .
N01E N 0.0802(3) 0.6881(4) 0.4023(3) 0.025(2) Uani 1 1 d . . . . .
C01F C -0.1891(4) 0.3342(5) 0.4262(3) 0.025(3) Uani 1 1 d . . . . .
H01K H -0.2006 0.2919 0.4287 0.029 Uiso 1 1 calc R . . . .
C01G C 0.4272(4) 0.7158(5) 0.5401(3) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.1999(4) 0.6179(6) 0.4133(3) 0.027(3) Uani 1 1 d . . . . .
C01I C -0.1959(4) 0.4367(5) 0.3962(3) 0.025(2) Uani 1 1 d . . . . .
H01L H -0.2118 0.4652 0.3786 0.030 Uiso 1 1 calc R . . . .
C1 C 0.2235(4) 0.3268(5) 0.5009(4) 0.028(3) Uani 1 1 d . . . . .
C3 C 0.1726(4) 0.6760(5) 0.4918(3) 0.021(2) Uani 1 1 d . . . . .
C01L C 0.3048(4) 0.3346(5) 0.5245(4) 0.029(3) Uani 1 1 d . . . . .
C01M C 0.3292(4) 0.6637(5) 0.4355(4) 0.026(2) Uani 1 1 d . . . . .
H01M H 0.3554 0.6359 0.4297 0.031 Uiso 1 1 calc R . . . .
C01N C 0.2991(4) 0.6887(6) 0.6303(3) 0.029(3) Uani 1 1 d . . . . .
H01N H 0.2880 0.7313 0.6313 0.035 Uiso 1 1 calc R . . . .
C01O C 0.2044(4) 0.3430(5) 0.4307(4) 0.033(3) Uani 1 1 d . . . . .
H01O H 0.1811 0.3446 0.4100 0.040 Uiso 1 1 calc R . . . .
C01P C 0.1558(4) 0.8288(5) 0.4827(3) 0.023(2) Uani 1 1 d . . . . .
H01P H 0.1543 0.8017 0.5053 0.027 Uiso 1 1 calc R . . . .
C01Q C 0.3056(5) -0.0186(6) 0.5676(4) 0.044(3) Uani 1 1 d . . . . .
H01Q H 0.3160 0.0065 0.5895 0.052 Uiso 1 1 calc R . . . .
C01R C 0.2880(4) 0.6496(6) 0.6617(3) 0.025(2) Uani 1 1 d . . . . .
C01S C 0.3254(4) 0.6698(6) 0.5972(3) 0.026(3) Uani 1 1 d . . . . .
C01T C -0.2130(4) 0.3758(6) 0.3996(3) 0.027(3) Uani 1 1 d . . . . .
C01U C 0.0430(4) 0.6553(6) 0.4566(4) 0.031(3) Uani 1 1 d . . . . .
H01U H 0.0182 0.6402 0.4738 0.037 Uiso 1 1 calc R . . . .
C01V C 0.1864(4) 0.8162(6) 0.3798(4) 0.035(3) Uani 1 1 d . . . . .
C01W C 0.0907(4) 0.6690(5) 0.4671(3) 0.022(2) Uani 1 1 d . . . . .
C01X C -0.0242(4) 0.2844(5) 0.5302(3) 0.028(3) Uani 1 1 d . . . . .
H01R H -0.0532 0.2568 0.5278 0.034 Uiso 1 1 calc R . . . .
H01S H -0.0295 0.3131 0.5530 0.034 Uiso 1 1 calc R . . . .
C01Y C 0.2180(4) 0.1623(5) 0.6532(3) 0.026(3) Uani 1 1 d . . . . .
C01Z C 0.1278(4) 0.9993(5) 0.4615(4) 0.031(3) Uani 1 1 d . . . . .
C020 C 0.4761(4) 0.7262(5) 0.5479(3) 0.023(2) Uani 1 1 d . . . . .
C021 C -0.0812(4) 0.2768(5) 0.4516(3) 0.025(2) Uani 1 1 d . . . . .
C022 C 0.1452(4) 0.9333(5) 0.4563(3) 0.025(2) Uani 1 1 d . . . . .
C023 C -0.0910(5) 0.2392(5) 0.4183(3) 0.032(3) Uani 1 1 d . . . . .
H023 H -0.1239 0.2296 0.4123 0.039 Uiso 1 1 calc R . . . .
C024 C 0.2019(4) 0.7253(6) 0.3443(4) 0.032(3) Uani 1 1 d . . . . .
H024 H 0.2052 0.6805 0.3437 0.039 Uiso 1 1 calc R . . . .
C025 C 0.5444(4) 0.6463(5) 0.5487(3) 0.025(3) Uani 1 1 d . . . . .
C026 C -0.1557(4) 0.4579(5) 0.4179(3) 0.027(3) Uani 1 1 d . . . . .
C027 C 0.0710(4) 0.3353(6) 0.4055(3) 0.029(3) Uani 1 1 d . . . . .
C028 C 0.2867(5) 0.3491(5) 0.4516(3) 0.031(3) Uani 1 1 d . . . . .
H028 H 0.3202 0.3544 0.4456 0.037 Uiso 1 1 calc R . . . .
C029 C 0.0570(4) 0.2901(6) 0.4376(5) 0.043(3) Uani 1 1 d . . . . .
H02A H 0.0620 0.3103 0.4638 0.052 Uiso 1 1 calc R . . . .
H02B H 0.0781 0.2522 0.4362 0.052 Uiso 1 1 calc R . . . .
C02A C 0.2603(4) -0.0290(6) 0.5058(4) 0.034(3) Uani 1 1 d . . . . .
H02C H 0.2392 -0.0124 0.4860 0.041 Uiso 1 1 calc R . . . .
C02B C -0.1331(4) 0.4155(5) 0.4445(3) 0.024(3) Uani 1 1 d . . . . .
C02C C 0.2680(4) 0.5480(5) 0.3957(4) 0.031(3) Uani 1 1 d . . . . .
H02D H 0.3017 0.5388 0.3963 0.037 Uiso 1 1 calc R . . . .
C02D C 0.2052(4) 0.6671(6) 0.5224(3) 0.029(3) Uani 1 1 d . . . . .
H02E H 0.2389 0.6725 0.5172 0.035 Uiso 1 1 calc R . . . .
C02E C 0.1224(4) 0.6633(5) 0.5008(3) 0.023(2) Uani 1 1 d . . . . .
C02F C 0.4072(4) 0.7710(6) 0.6002(4) 0.032(3) Uani 1 1 d . . . . .
H02F H 0.3839 0.7841 0.6193 0.039 Uiso 1 1 calc R . . . .
C02G C 0.2276(4) 0.1637(5) 0.5809(3) 0.025(2) Uani 1 1 d . . . . .
C02H C 0.2094(4) 0.1960(6) 0.6890(3) 0.032(3) Uani 1 1 d . . . . .
C02I C 0.2500(4) 0.6047(5) 0.4123(3) 0.028(3) Uani 1 1 d . . . . .
C02J C 0.2723(4) 0.3365(5) 0.4909(3) 0.021(2) Uani 1 1 d . . . . .
C02K C 0.1735(4) 0.8436(5) 0.4171(3) 0.022(2) Uani 1 1 d . . . . .
C02L C 0.2093(4) 0.7582(6) 0.3083(3) 0.032(3) Uani 1 1 d . . . . .
H02L H 0.2153 0.7361 0.2841 0.039 Uiso 1 1 calc R . . . .
C02M C 0.1394(4) 1.0332(6) 0.4963(4) 0.033(3) Uani 1 1 d . . . . .
H02M H 0.1589 1.0144 0.5163 0.040 Uiso 1 1 calc R . . . .
C02N C 0.2260(5) 0.4372(5) 0.5912(3) 0.029(3) Uani 1 1 d . . . . .
H02N H 0.2598 0.4344 0.5861 0.034 Uiso 1 1 calc R . . . .
C02O C 0.3049(4) 0.5885(6) 0.6599(3) 0.028(3) Uani 1 1 d . . . . .
H02O H 0.2984 0.5609 0.6816 0.034 Uiso 1 1 calc R . . . .
C02P C 0.2532(5) 0.3539(6) 0.4223(4) 0.039(3) Uani 1 1 d . . . . .
H02P H 0.2629 0.3648 0.3960 0.047 Uiso 1 1 calc R . . . .
C02Q C 0.2076(5) 0.8232(6) 0.3094(4) 0.038(3) Uani 1 1 d . . . . .
C02R C 0.5166(4) 0.6933(5) 0.5230(3) 0.025(3) Uani 1 1 d . . . . .
H02G H 0.5019 0.6709 0.5001 0.030 Uiso 1 1 calc R . . . .
H02H H 0.5392 0.7257 0.5125 0.030 Uiso 1 1 calc R . . . .
C02S C 0.1727(5) 0.9461(6) 0.3842(4) 0.043(4) Uani 1 1 d . . . . .
H02S H 0.1691 0.9908 0.3855 0.051 Uiso 1 1 calc R . . . .
C02T C 0.2795(6) 0.5072(7) 0.4939(4) 0.051(4) Uani 1 1 d . . . . .
H02I H 0.3011 0.4982 0.4715 0.076 Uiso 1 1 calc GR . . . .
H02J H 0.2599 0.5448 0.4879 0.076 Uiso 1 1 calc GR . . . .
H02K H 0.2581 0.4708 0.4984 0.076 Uiso 1 1 calc GR . . . .
C02U C 0.4417(4) 0.4782(6) 0.6135(3) 0.028(3) Uani 1 1 d . . . . .
C02V C 0.2615(5) 0.7439(7) 0.7039(4) 0.045(3) Uani 1 1 d . . . . .
H02Q H 0.2955 0.7540 0.7100 0.067 Uiso 1 1 calc GR . . . .
H02R H 0.2409 0.7565 0.7262 0.067 Uiso 1 1 calc GR . . . .
H02T H 0.2516 0.7670 0.6799 0.067 Uiso 1 1 calc GR . . . .
C02W C -0.2368(5) 0.2932(6) 0.3499(4) 0.0396(19) Uani 1 1 d . . . . .
H02U H -0.2057 0.3034 0.3374 0.059 Uiso 1 1 calc GR . . . .
H02V H -0.2608 0.2832 0.3293 0.059 Uiso 1 1 calc GR . . . .
H02W H -0.2328 0.2565 0.3675 0.059 Uiso 1 1 calc GR . . . .
C02Y C 0.1144(4) 0.3474(5) 0.5709(3) 0.026(3) Uani 1 1 d . . . . .
C02Z C 0.4900(4) 0.7627(6) 0.5794(4) 0.032(3) Uani 1 1 d . . . . .
H02Z H 0.5234 0.7715 0.5834 0.039 Uiso 1 1 calc R . . . .
C030 C 0.2244(4) 0.0937(6) 0.6511(3) 0.031(3) Uani 1 1 d . . . . .
H030 H 0.2217 0.0689 0.6746 0.038 Uiso 1 1 calc R . . . .
C031 C 0.0659(5) 0.3362(6) 0.5666(4) 0.038(3) Uani 1 1 d . . . . .
H031 H 0.0398 0.3623 0.5751 0.046 Uiso 1 1 calc R . . . .
C032 C 0.4064(4) 0.5002(6) 0.6391(3) 0.029(3) Uani 1 1 d . . . . .
C033 C 0.1596(5) 0.4967(6) 0.6191(4) 0.039(3) Uani 1 1 d . . . . .
H033 H 0.1482 0.5327 0.6333 0.047 Uiso 1 1 calc R . . . .
C035 C -0.1312(4) 0.5209(5) 0.4084(4) 0.030(3) Uani 1 1 d . . . . .
H03A H -0.1163 0.5388 0.4327 0.036 Uiso 1 1 calc R . . . .
H03B H -0.1554 0.5515 0.3981 0.036 Uiso 1 1 calc R . . . .
C036 C 0.1432(4) 0.8903(5) 0.4877(3) 0.022(2) Uani 1 1 d . . . . .
H036 H 0.1328 0.9044 0.5131 0.027 Uiso 1 1 calc R . . . .
C037 C 0.4712(5) 0.8281(7) 0.6416(4) 0.044(3) Uani 1 1 d . . . . .
C038 C 0.0195(4) 0.2434(6) 0.5385(4) 0.033(3) Uani 1 1 d . . . . .
H03C H 0.0121 0.2152 0.5613 0.039 Uiso 1 1 calc R . . . .
H03D H 0.0258 0.2163 0.5151 0.039 Uiso 1 1 calc R . . . .
C039 C 0.5306(4) 0.5842(5) 0.5522(3) 0.028(3) Uani 1 1 d . . . . .
C03A C 0.1078(4) 0.6479(6) 0.5388(4) 0.034(3) Uani 1 1 d . . . . .
H03E H 0.0744 0.6411 0.5443 0.041 Uiso 1 1 calc R . . . .
C03B C 0.1934(5) 0.8537(6) 0.3450(3) 0.031(3) Uani 1 1 d . . . . .
C03C C 0.4561(4) 0.7872(5) 0.6058(3) 0.028(3) Uani 1 1 d . . . . .
C03D C -0.0446(4) 0.6243(5) 0.4125(4) 0.034(3) Uani 1 1 d . . . . .
H03F H -0.0522 0.6428 0.4389 0.041 Uiso 1 1 calc R . . . .
H03G H -0.0743 0.6267 0.3960 0.041 Uiso 1 1 calc R . . . .
C03E C -0.2543(4) 0.3500(6) 0.3741(4) 0.027(3) Uani 1 1 d . . . . .
C03F C 0.6110(4) 0.6266(6) 0.5950(3) 0.031(3) Uani 1 1 d . . . . .
C03G C 0.1908(4) 0.6507(5) 0.5603(4) 0.031(3) Uani 1 1 d . . . . .
H03H H 0.2145 0.6451 0.5805 0.038 Uiso 1 1 calc R . . . .
C03H C 0.1464(4) 0.3977(6) 0.5859(3) 0.030(3) Uani 1 1 d . . . . .
C03I C 0.2541(4) 0.0733(5) 0.5433(3) 0.022(2) Uani 1 1 d . . . . .
C03J C 0.3533(4) 0.3471(6) 0.5330(3) 0.027(3) Uani 1 1 d . . . . .
H03J H 0.3782 0.3591 0.5150 0.033 Uiso 1 1 calc R . . . .
C03K C -0.0042(4) 0.6642(6) 0.3927(4) 0.042(3) Uani 1 1 d . . . . .
H03I H 0.0048 0.6450 0.3668 0.050 Uiso 1 1 calc R . . . .
H03K H -0.0163 0.7077 0.3876 0.050 Uiso 1 1 calc R . . . .
C03L C 0.2135(6) 0.1639(6) 0.7289(3) 0.047(4) Uani 1 1 d . . . . .
C03M C 0.1280(5) 0.4502(6) 0.6066(3) 0.034(3) Uani 1 1 d . . . . .
H03M H 0.0943 0.4536 0.6120 0.041 Uiso 1 1 calc R . . . .
C03N C 0.5931(4) 0.5644(5) 0.5991(4) 0.034(3) Uani 1 1 d . . . . .
H03N H 0.6098 0.5361 0.6163 0.040 Uiso 1 1 calc R . . . .
C03O C 0.0042(4) 0.2698(5) 0.4336(4) 0.031(2) Uani 1 1 d . . . . .
C03P C 0.2390(4) 0.0988(6) 0.5796(3) 0.026(3) Uani 1 1 d . . . . .
C03Q C 0.3315(4) 0.5646(6) 0.6272(3) 0.029(3) Uani 1 1 d . . . . .
C03R C -0.1060(5) 0.4624(7) 0.5033(4) 0.047(4) Uani 1 1 d . . . . .
H03L H -0.1272 0.4324 0.5178 0.056 Uiso 1 1 calc R . . . .
H03O H -0.1247 0.5019 0.4987 0.056 Uiso 1 1 calc R . . . .
C03S C 0.2081(5) 0.4899(6) 0.6104(4) 0.039(3) Uani 1 1 d . . . . .
H03S H 0.2300 0.5226 0.6179 0.047 Uiso 1 1 calc R . . . .
C03T C 0.3531(4) 0.4989(6) 0.6283(4) 0.035(3) Uani 1 1 d . . . . .
H03P H 0.3491 0.4787 0.6020 0.042 Uiso 1 1 calc R . . . .
H03Q H 0.3353 0.4730 0.6481 0.042 Uiso 1 1 calc R . . . .
C03U C 0.1224(5) 1.0933(7) 0.5008(4) 0.045(3) Uani 1 1 d . . . . .
H03U H 0.1313 1.1164 0.5239 0.054 Uiso 1 1 calc R . . . .
C03V C 0.5516(4) 0.5423(5) 0.5789(3) 0.026(3) Uani 1 1 d . . . . .
C03W C 0.2795(6) -0.0906(6) 0.5017(4) 0.048(4) Uani 1 1 d . . . . .
H03W H 0.2724 -0.1150 0.4786 0.057 Uiso 1 1 calc R . . . .
C03X C 0.1864(5) 0.9200(6) 0.3500(4) 0.042(3) Uani 1 1 d . . . . .
H03X H 0.1916 0.9469 0.3277 0.050 Uiso 1 1 calc R . . . .
C03Y C 0.2001(4) 0.2900(6) 0.6503(4) 0.031(3) Uani 1 1 d . . . . .
H03Y H 0.1935 0.3342 0.6498 0.038 Uiso 1 1 calc R . . . .
C03Z C -0.0689(4) 0.4607(7) 0.3133(3) 0.039(3) Uani 1 1 d . . . . .
C040 C 0.3407(4) 0.6068(6) 0.5958(3) 0.032(3) Uani 1 1 d . . . . .
C041 C 0.5058(4) 0.5382(6) 0.4914(3) 0.030(3) Uani 1 1 d . . . . .
H04A H 0.5261 0.5002 0.4957 0.036 Uiso 1 1 calc R . . . .
H04B H 0.5259 0.5705 0.4778 0.036 Uiso 1 1 calc R . . . .
C042 C 0.0584(4) 0.3999(6) 0.4053(3) 0.029(3) Uani 1 1 d . . . . .
C043 C 0.6540(4) 0.6506(5) 0.6191(3) 0.039(3) Uani 1 1 d D . . . .
C044 C 0.2004(5) 0.2605(6) 0.6859(4) 0.035(3) Uani 1 1 d . . . . .
H044 H 0.1944 0.2845 0.7093 0.042 Uiso 1 1 calc R . . . .
C045 C -0.0320(4) 0.2891(5) 0.4603(3) 0.028(3) Uani 1 1 d . . . . .
C046 C 0.3225(5) -0.0793(6) 0.5635(4) 0.051(4) Uani 1 1 d . . . . .
H046 H 0.3436 -0.0972 0.5828 0.062 Uiso 1 1 calc R . . . .
C047 C 0.1685(4) 0.5729(6) 0.3957(3) 0.029(3) Uani 1 1 d . . . . .
H047 H 0.1346 0.5811 0.3953 0.035 Uiso 1 1 calc R . . . .
C048 C 0.1854(4) 0.5183(6) 0.3794(4) 0.031(3) Uani 1 1 d . . . . .
H048 H 0.1632 0.4885 0.3686 0.037 Uiso 1 1 calc R . . . .
C049 C 0.2352(5) 0.5056(5) 0.3784(4) 0.034(3) Uani 1 1 d . . . . .
H049 H 0.2468 0.4681 0.3659 0.041 Uiso 1 1 calc R . . . .
C04A C 0.1302(4) 0.3218(6) 0.3023(3) 0.031(3) Uani 1 1 d . . . . .
C04B C 0.1897(4) 0.3295(6) 0.4697(4) 0.028(3) Uani 1 1 d . . . . .
H04C H 0.1563 0.3220 0.4752 0.034 Uiso 1 1 calc R . . . .
C04C C 0.2187(5) 0.8587(6) 0.2709(4) 0.037(3) Uani 1 1 d . . . . .
C04D C 0.3077(5) -0.1145(7) 0.5301(5) 0.052(4) Uani 1 1 d . . . . .
H04D H 0.3182 -0.1572 0.5278 0.062 Uiso 1 1 calc R . . . .
C04E C -0.2971(5) 0.3317(7) 0.4018(4) 0.0396(19) Uani 1 1 d . . . . .
H04E H -0.2858 0.3015 0.4219 0.059 Uiso 1 1 calc GR . . . .
H04F H -0.3231 0.3123 0.3860 0.059 Uiso 1 1 calc GR . . . .
H04G H -0.3096 0.3698 0.4150 0.059 Uiso 1 1 calc GR . . . .
C04F C -0.2737(5) 0.3992(6) 0.3445(4) 0.0396(19) Uani 1 1 d . . . . .
H04H H -0.2867 0.4356 0.3591 0.059 Uiso 1 1 calc GR . . . .
H04I H -0.2994 0.3801 0.3284 0.059 Uiso 1 1 calc GR . . . .
H04J H -0.2472 0.4132 0.3271 0.059 Uiso 1 1 calc GR . . . .
C04H C 0.5845(4) 0.6664(5) 0.5702(3) 0.028(3) Uani 1 1 d . . . . .
H04K H 0.5943 0.7095 0.5680 0.034 Uiso 1 1 calc R . . . .
C04I C 0.1766(6) 0.1769(8) 0.7562(4) 0.054(4) Uani 1 1 d . . . . .
H04L H 0.1511 0.2046 0.7487 0.065 Uiso 1 1 calc R . . . .
C04J C 0.0465(4) 0.5041(6) 0.3709(4) 0.033(3) Uani 1 1 d . . . . .
H04M H 0.0653 0.5286 0.3510 0.040 Uiso 1 1 calc R . . . .
H04N H 0.0496 0.5255 0.3970 0.040 Uiso 1 1 calc R . . . .
C04K C 0.4011(4) 0.3408(6) 0.5984(4) 0.038(3) Uani 1 1 d . . . . .
H04O H 0.4136 0.2972 0.6025 0.045 Uiso 1 1 calc R . . . .
H04P H 0.3924 0.3584 0.6248 0.045 Uiso 1 1 calc R . . . .
C04L C 0.1374(6) 0.4957(7) 0.5012(4) 0.049(4) Uani 1 1 d . . . . .
H04Q H 0.1596 0.5309 0.4955 0.073 Uiso 1 1 calc GR . . . .
H04R H 0.1560 0.4564 0.5042 0.073 Uiso 1 1 calc GR . . . .
H04S H 0.1196 0.5045 0.5258 0.073 Uiso 1 1 calc GR . . . .
C04M C 0.0661(3) 0.4378(6) 0.3736(3) 0.027(3) Uani 1 1 d . . . . .
C04N C 0.4643(5) 0.5214(7) 0.4658(4) 0.043(3) Uani 1 1 d . . . . .
H04T H 0.4763 0.5133 0.4385 0.051 Uiso 1 1 calc R . . . .
H04U H 0.4419 0.5581 0.4645 0.051 Uiso 1 1 calc R . . . .
C04O C 0.1422(5) 0.6422(6) 0.5694(3) 0.034(3) Uani 1 1 d . . . . .
H04V H 0.1324 0.6327 0.5958 0.040 Uiso 1 1 calc R . . . .
C04P C 0.0978(4) 1.0277(5) 0.4328(4) 0.033(3) Uani 1 1 d . . . . .
H04W H 0.0898 1.0053 0.4092 0.040 Uiso 1 1 calc R . . . .
C04Q C 0.3399(6) 0.5716(8) 0.5282(4) 0.063(5) Uani 1 1 d . . . . .
H04X H 0.3199 0.6094 0.5222 0.075 Uiso 1 1 calc R . . . .
H04Y H 0.3622 0.5651 0.5054 0.075 Uiso 1 1 calc R . . . .
C04R C 0.0924(6) 1.1224(6) 0.4729(5) 0.055(4) Uani 1 1 d . . . . .
H04Z H 0.0808 1.1643 0.4768 0.066 Uiso 1 1 calc R . . . .
C04S C -0.0067(4) 0.5018(6) 0.3586(3) 0.031(3) Uani 1 1 d . . . . .
C04T C 0.4334(7) 0.8741(9) 0.6543(5) 0.078(3) Uani 1 1 d . . . . .
H04 H 0.4226 0.8987 0.6312 0.117 Uiso 1 1 calc GR . . . .
H H 0.4469 0.9028 0.6743 0.117 Uiso 1 1 calc GR . . . .
HA H 0.4058 0.8512 0.6656 0.117 Uiso 1 1 calc GR . . . .
C04U C 0.4402(4) 0.3807(5) 0.5801(4) 0.038(3) Uani 1 1 d . . . . .
H0AA H 0.4704 0.3754 0.5956 0.046 Uiso 1 1 calc R . . . .
HB H 0.4465 0.3652 0.5527 0.046 Uiso 1 1 calc R . . . .
C04V C 0.1026(4) 0.3479(6) 0.3388(3) 0.029(3) Uani 1 1 d . . . . .
C04W C -0.1034(4) 0.4792(6) 0.3414(4) 0.038(3) Uani 1 1 d . . . . .
H1AA H -0.1366 0.4710 0.3359 0.046 Uiso 1 1 calc R . . . .
C04X C 0.0930(4) 0.3110(6) 0.3724(4) 0.034(3) Uani 1 1 d . . . . .
H2AA H 0.1020 0.2675 0.3722 0.041 Uiso 1 1 calc R . . . .
C04Y C -0.0088(4) 0.2322(6) 0.4006(3) 0.035(3) Uani 1 1 d . . . . .
H3AA H 0.0159 0.2186 0.3828 0.042 Uiso 1 1 calc R . . . .
C04Z C 0.0891(4) 0.4118(6) 0.3396(3) 0.031(3) Uani 1 1 d . . . . .
H4AA H 0.0954 0.4380 0.3171 0.038 Uiso 1 1 calc R . . . .
C050 C 0.5302(4) 0.4799(5) 0.5887(3) 0.024(2) Uani 1 1 d . . . . .
H05A H 0.5557 0.4510 0.5990 0.029 Uiso 1 1 calc R . . . .
H05B H 0.5159 0.4606 0.5646 0.029 Uiso 1 1 calc R . . . .
C051 C -0.0425(4) 0.5222(5) 0.3847(3) 0.026(3) Uani 1 1 d . . . . .
C052 C -0.0204(4) 0.4710(6) 0.3233(4) 0.036(3) Uani 1 1 d . . . . .
H052 H 0.0042 0.4568 0.3056 0.043 Uiso 1 1 calc R . . . .
C053 C -0.0552(5) 0.2148(6) 0.3933(3) 0.035(3) Uani 1 1 d . . . . .
C054 C 0.1948(5) 0.8410(7) 0.2364(4) 0.044(3) Uani 1 1 d . . . . .
H054 H 0.1700 0.8096 0.2369 0.053 Uiso 1 1 calc R . . . .
C055 C 0.2080(6) 0.8706(8) 0.2011(4) 0.058(4) Uani 1 1 d . . . . .
H055 H 0.1934 0.8579 0.1768 0.070 Uiso 1 1 calc R . . . .
C056 C 0.2423(6) 0.9180(7) 0.2012(4) 0.057(4) Uani 1 1 d . . . . .
H056 H 0.2501 0.9385 0.1769 0.068 Uiso 1 1 calc R . . . .
C057 C 0.2650(6) 0.9361(7) 0.2348(4) 0.052(4) Uani 1 1 d . . . . .
H057 H 0.2884 0.9691 0.2342 0.063 Uiso 1 1 calc R . . . .
O058 O 0.7355(5) 0.5349(6) 0.7177(4) 0.086(4) Uani 1 1 d . . . . .
C059 C 0.2040(5) 0.6582(9) 0.6859(5) 0.062(5) Uani 1 1 d . . . . .
H05C H 0.1956 0.6815 0.6616 0.092 Uiso 1 1 calc GR . . . .
H05D H 0.1829 0.6720 0.7077 0.092 Uiso 1 1 calc GR . . . .
H05E H 0.1996 0.6127 0.6814 0.092 Uiso 1 1 calc GR . . . .
C05A C -0.0356(6) 0.5345(8) 0.5167(6) 0.076(5) Uani 1 1 d D . . . .
H05F H -0.0185 0.5270 0.4916 0.113 Uiso 1 1 calc GR . . . .
H05G H -0.0121 0.5455 0.5375 0.113 Uiso 1 1 calc GR . . . .
H05H H -0.0586 0.5695 0.5133 0.113 Uiso 1 1 calc GR . . . .
C05B C 0.4914(4) 0.4898(6) 0.6200(3) 0.028(3) Uani 1 1 d . . . . .
C05C C 0.1299(5) 0.2506(6) 0.2996(4) 0.051(4) Uani 1 1 d . . . . .
H05I H 0.1492 0.2329 0.3215 0.076 Uiso 1 1 calc GR . . . .
H05J H 0.1439 0.2374 0.2741 0.076 Uiso 1 1 calc GR . . . .
H05K H 0.0965 0.2352 0.3016 0.076 Uiso 1 1 calc GR . . . .
C05D C 0.2532(5) 0.9047(6) 0.2714(4) 0.048(3) Uani 1 1 d . . . . .
H05L H 0.2692 0.9158 0.2955 0.057 Uiso 1 1 calc R . . . .
C05E C 0.0799(5) 1.0875(6) 0.4387(5) 0.050(4) Uani 1 1 d . . . . .
H05M H 0.0588 1.1057 0.4195 0.060 Uiso 1 1 calc R . . . .
C05F C 0.2563(4) 0.6712(6) 0.6966(4) 0.034(3) Uani 1 1 d . . . . .
C05G C 0.0681(6) 0.4362(7) 0.4734(4) 0.050(4) Uani 1 1 d . . . . .
H05N H 0.0480 0.4451 0.4972 0.060 Uiso 1 1 calc R . . . .
H05O H 0.0867 0.3969 0.4786 0.060 Uiso 1 1 calc R . . . .
C05H C 0.4363(5) 0.4645(8) 0.4795(4) 0.056(4) Uani 1 1 d . . . . .
H05P H 0.4052 0.4625 0.4653 0.085 Uiso 1 1 calc GR . . . .
H05Q H 0.4303 0.4676 0.5081 0.085 Uiso 1 1 calc GR . . . .
H05R H 0.4550 0.4260 0.4739 0.085 Uiso 1 1 calc GR . . . .
C05J C -0.0917(4) 0.5088(5) 0.3767(4) 0.028(3) Uani 1 1 d . . . . .
C05K C 0.2513(7) 0.1265(6) 0.7397(4) 0.064(5) Uani 1 1 d . . . . .
H05S H 0.2772 0.1184 0.7218 0.076 Uiso 1 1 calc R . . . .
C05L C 0.1632(4) 0.9087(5) 0.4195(3) 0.029(3) Uani 1 1 d . . . . .
C05M C 0.1019(5) 0.4886(6) 0.4672(4) 0.045(3) Uani 1 1 d . . . . .
H05T H 0.0833 0.5284 0.4642 0.054 Uiso 1 1 calc R . . . .
H05U H 0.1201 0.4813 0.4422 0.054 Uiso 1 1 calc R . . . .
C05N C -0.0685(5) 0.1734(6) 0.3570(4) 0.052(4) Uani 1 1 d D . . . .
C05O C 0.1096(6) 0.3497(8) 0.2633(4) 0.067(5) Uani 1 1 d . . . . .
H05V H 0.0758 0.3361 0.2600 0.101 Uiso 1 1 calc GR . . . .
H05W H 0.1289 0.3346 0.2407 0.101 Uiso 1 1 calc GR . . . .
H05X H 0.1110 0.3961 0.2644 0.101 Uiso 1 1 calc GR . . . .
C05P C 0.4200(5) 0.5283(6) 0.6745(4) 0.040(3) Uani 1 1 d . . . . .
H05Y H 0.3957 0.5449 0.6916 0.047 Uiso 1 1 calc R . . . .
C05Q C 0.4837(6) 0.5585(8) 0.7262(5) 0.078(4) Uani 1 1 d D . . . .
C0 C 0.6948(6) 0.6726(11) 0.5931(6) 0.043(3) Uani 0.66 1 d D . P A 1
H0A H 0.7125 0.6358 0.5828 0.064 Uiso 0.66 1 calc GR . P A 1
H0B H 0.7170 0.6992 0.6086 0.064 Uiso 0.66 1 calc GR . P A 1
H0C H 0.6818 0.6973 0.5708 0.064 Uiso 0.66 1 calc GR . P A 1
C05S C 0.5035(4) 0.5163(6) 0.6566(3) 0.034(3) Uani 1 1 d . . . . .
H05Z H 0.5368 0.5237 0.6622 0.041 Uiso 1 1 calc R . . . .
C05T C 0.3096(7) 0.5194(8) 0.5313(4) 0.068(5) Uani 1 1 d . . . . .
H05 H 0.2874 0.5257 0.5541 0.082 Uiso 1 1 calc R . . . .
HC H 0.3296 0.4814 0.5369 0.082 Uiso 1 1 calc R . . . .
C05V C 0.3405(8) 0.8060(8) 0.3245(5) 0.088(6) Uani 1 1 d . . . . .
H9AA H 0.3160 0.7964 0.3038 0.105 Uiso 1 1 calc R . . . .
HD H 0.3627 0.7692 0.3266 0.105 Uiso 1 1 calc R . . . .
C05W C 0.1761(8) 0.1514(8) 0.7930(5) 0.076(6) Uani 1 1 d . . . . .
H5AA H 0.1502 0.1593 0.8109 0.091 Uiso 1 1 calc R . . . .
C05X C -0.0619(6) 0.4772(7) 0.5283(5) 0.063(5) Uani 1 1 d D . . . .
H6AA H -0.0723 0.4816 0.5564 0.076 Uiso 1 1 calc R . . . .
HE H -0.0394 0.4407 0.5269 0.076 Uiso 1 1 calc R . . . .
C05Y C 0.5177(6) 0.8599(9) 0.6363(5) 0.078(3) Uani 1 1 d . . . . .
H7AA H 0.5435 0.8282 0.6339 0.117 Uiso 1 1 calc GR . . . .
HF H 0.5241 0.8873 0.6592 0.117 Uiso 1 1 calc GR . . . .
HG H 0.5166 0.8857 0.6120 0.117 Uiso 1 1 calc GR . . . .
C05Z C 0.2512(8) 0.1001(7) 0.7783(5) 0.073(5) Uani 1 1 d . . . . .
H8AA H 0.2768 0.0730 0.7864 0.087 Uiso 1 1 calc R . . . .
C061 C 0.1840(5) 0.3421(7) 0.3054(5) 0.051(4) Uani 1 1 d . . . . .
H06A H 0.1868 0.3876 0.3001 0.076 Uiso 1 1 calc GR . . . .
H06B H 0.2033 0.3185 0.2859 0.076 Uiso 1 1 calc GR . . . .
H06C H 0.1961 0.3331 0.3323 0.076 Uiso 1 1 calc GR . . . .
C3AA C -0.1222(9) 0.1566(18) 0.3511(9) 0.064(4) Uani 0.5 1 d D . P B 1
H3AB H -0.1370 0.1473 0.3770 0.096 Uiso 0.5 1 calc GR . P B 1
H3AC H -0.1248 0.1192 0.3339 0.096 Uiso 0.5 1 calc GR . P B 1
H3AD H -0.1391 0.1924 0.3387 0.096 Uiso 0.5 1 calc GR . P B 1
C063 C 0.2697(7) 0.6376(7) 0.7351(4) 0.066(5) Uani 1 1 d . . . . .
H06D H 0.2626 0.5923 0.7326 0.099 Uiso 1 1 calc GR . . . .
H06E H 0.2509 0.6555 0.7571 0.099 Uiso 1 1 calc GR . . . .
H06F H 0.3044 0.6434 0.7403 0.099 Uiso 1 1 calc GR . . . .
C064 C -0.0828(5) 0.4285(8) 0.2743(4) 0.074(4) Uani 1 1 d D . . . .
C4AA C 0.6390(15) 0.686(2) 0.6566(9) 0.043(3) Uani 0.34 1 d D . P A 2
H4AB H 0.6263 0.7275 0.6495 0.064 Uiso 0.34 1 calc GR . P A 2
H4AC H 0.6673 0.6905 0.6741 0.064 Uiso 0.34 1 calc GR . P A 2
H4AD H 0.6138 0.6614 0.6705 0.064 Uiso 0.34 1 calc GR . P A 2
C5AA C -0.0358(15) 0.1165(18) 0.3470(9) 0.064(4) Uani 0.5 1 d D . P B 2
H5AB H -0.0102 0.1299 0.3286 0.096 Uiso 0.5 1 calc GR . P B 2
H5AC H -0.0553 0.0831 0.3346 0.096 Uiso 0.5 1 calc GR . P B 2
H5AD H -0.0210 0.1002 0.3715 0.096 Uiso 0.5 1 calc GR . P B 2
C069 C 0.0703(7) 0.1543(8) 0.6623(5) 0.069(5) Uani 1 1 d . . . . .
H06U H 0.0361 0.1415 0.6580 0.082 Uiso 1 1 calc R . . . .
H06V H 0.0706 0.1908 0.6808 0.082 Uiso 1 1 calc R . . . .
C06A C 0.4692(5) 0.5328(7) 0.6858(4) 0.046(3) Uani 1 1 d . . . . .
C06B C 0.2150(9) 0.1132(9) 0.8034(5) 0.084(7) Uani 1 1 d . . . . .
H06G H 0.2160 0.0957 0.8294 0.100 Uiso 1 1 calc R . . . .
C06C C 0.8091(7) 0.5411(10) 0.6822(6) 0.101(5) Uani 1 1 d D . . . .
H06K H 0.8081 0.5773 0.6640 0.152 Uiso 1 1 calc GR . . . .
H06L H 0.7929 0.5047 0.6699 0.152 Uiso 1 1 calc GR . . . .
H06M H 0.8430 0.5302 0.6879 0.152 Uiso 1 1 calc GR . . . .
C06F C 0.6583(9) 0.5207(12) 0.7484(8) 0.141(11) Uani 1 1 d D . . . .
H06N H 0.6477 0.5216 0.7206 0.211 Uiso 1 1 calc GR . . . .
H06O H 0.6352 0.5443 0.7649 0.211 Uiso 1 1 calc GR . . . .
H06P H 0.6598 0.4766 0.7576 0.211 Uiso 1 1 calc GR . . . .
C06G C 0.4784(7) 0.7838(8) 0.6761(5) 0.078(3) Uani 1 1 d . . . . .
H06H H 0.4489 0.7586 0.6801 0.117 Uiso 1 1 calc GR . . . .
H06I H 0.4853 0.8084 0.7002 0.117 Uiso 1 1 calc GR . . . .
H06J H 0.5058 0.7554 0.6705 0.117 Uiso 1 1 calc GR . . . .
C06H C 0.7098(9) 0.5516(11) 0.7519(6) 0.105(8) Uani 1 1 d D . . . .
H06Q H 0.7069 0.5983 0.7539 0.126 Uiso 1 1 calc R . . . .
H06R H 0.7267 0.5357 0.7759 0.126 Uiso 1 1 calc R . . . .
C06I C 0.7837(7) 0.5579(11) 0.7202(6) 0.101(5) Uani 1 1 d D . . . .
H06S H 0.8006 0.5383 0.7431 0.122 Uiso 1 1 calc R . . . .
H06T H 0.7836 0.6045 0.7239 0.122 Uiso 1 1 calc R . . . .
C2AA C 0.6892(12) 0.5917(13) 0.6244(12) 0.043(3) Uani 0.34 1 d D . P A 2
H2AB H 0.6752 0.5619 0.6436 0.064 Uiso 0.34 1 calc GR . P A 2
H2AC H 0.7208 0.6064 0.6342 0.064 Uiso 0.34 1 calc GR . P A 2
H2AD H 0.6935 0.5704 0.5988 0.064 Uiso 0.34 1 calc GR . P A 2
C5 C -0.0538(12) 0.3707(14) 0.2639(11) 0.074(4) Uani 0.5 1 d D . P C 1
H5A H -0.0192 0.3798 0.2671 0.112 Uiso 0.5 1 calc R . P C 1
H5B H -0.0630 0.3357 0.2815 0.112 Uiso 0.5 1 calc R . P C 1
H5C H -0.0603 0.3587 0.2362 0.112 Uiso 0.5 1 calc R . P C 1
C6 C 0.4422(11) 0.5872(19) 0.7514(9) 0.078(4) Uani 0.5 1 d D . P D 1
H6A H 0.4238 0.6173 0.7351 0.116 Uiso 0.5 1 calc GR . P D 1
H6B H 0.4559 0.6092 0.7745 0.116 Uiso 0.5 1 calc GR . P D 1
H6C H 0.4206 0.5532 0.7604 0.116 Uiso 0.5 1 calc GR . P D 1
C7 C 0.4708(14) 0.5082(16) 0.7587(8) 0.078(4) Uani 0.5 1 d D . P D 2
H7A H 0.4361 0.4984 0.7575 0.116 Uiso 0.5 1 calc GR . P D 2
H7B H 0.4787 0.5251 0.7851 0.116 Uiso 0.5 1 calc GR . P D 2
H7C H 0.4896 0.4694 0.7540 0.116 Uiso 0.5 1 calc GR . P D 2
C12B C 0.5393(9) 0.564(2) 0.7317(9) 0.078(4) Uani 0.5 1 d D . P D 2
H12A H 0.5551 0.5266 0.7199 0.116 Uiso 0.5 1 calc GR . P D 2
H12B H 0.5470 0.5658 0.7601 0.116 Uiso 0.5 1 calc GR . P D 2
H12C H 0.5511 0.6023 0.7185 0.116 Uiso 0.5 1 calc GR . P D 2
C3B C -0.0679(14) 0.2225(14) 0.3232(8) 0.064(4) Uani 0.5 1 d D . P B 2
H3BA H -0.1004 0.2408 0.3201 0.096 Uiso 0.5 1 calc GR . P B 2
H3BB H -0.0583 0.2017 0.2983 0.096 Uiso 0.5 1 calc GR . P B 2
H3BC H -0.0447 0.2562 0.3295 0.096 Uiso 0.5 1 calc GR . P B 2
C8B C -0.1205(10) 0.3758(16) 0.2842(9) 0.074(4) Uani 0.5 1 d D . P C 2
H8BA H -0.1050 0.3427 0.3001 0.112 Uiso 0.5 1 calc GR . P C 2
H8BB H -0.1329 0.3574 0.2594 0.112 Uiso 0.5 1 calc GR . P C 2
H8BC H -0.1475 0.3943 0.2992 0.112 Uiso 0.5 1 calc GR . P C 2
C9 C -0.1172(9) 0.1373(17) 0.3661(9) 0.064(4) Uani 0.5 1 d D . P B 2
H9A H -0.1144 0.1154 0.3917 0.096 Uiso 0.5 1 calc GR . P B 2
H9B H -0.1234 0.1063 0.3450 0.096 Uiso 0.5 1 calc GR . P B 2
H9C H -0.1440 0.1678 0.3672 0.096 Uiso 0.5 1 calc GR . P B 2
C3A C -0.0503(13) 0.2049(15) 0.3185(7) 0.064(4) Uani 0.5 1 d D . P B 1
H3AE H -0.0706 0.2417 0.3124 0.096 Uiso 0.5 1 calc GR . P B 1
H3AF H -0.0521 0.1743 0.2966 0.096 Uiso 0.5 1 calc GR . P B 1
H3AG H -0.0166 0.2185 0.3220 0.096 Uiso 0.5 1 calc GR . P B 1
C11 C -0.0302(15) 0.1190(18) 0.3594(9) 0.064(4) Uani 0.5 1 d D . P B 1
H11A H 0.0022 0.1372 0.3629 0.096 Uiso 0.5 1 calc GR . P B 1
H11B H -0.0311 0.0942 0.3347 0.096 Uiso 0.5 1 calc GR . P B 1
H11C H -0.0377 0.0913 0.3820 0.096 Uiso 0.5 1 calc GR . P B 1
C1AA C -0.1094(12) 0.4734(15) 0.2472(8) 0.074(4) Uani 0.5 1 d D . P C 2
H1AB H -0.1179 0.4515 0.2224 0.112 Uiso 0.5 1 calc R . P C 2
H1AC H -0.1391 0.4881 0.2604 0.112 Uiso 0.5 1 calc R . P C 2
H1AD H -0.0886 0.5098 0.2412 0.112 Uiso 0.5 1 calc R . P C 2
C13 C 0.6344(8) 0.7066(10) 0.6435(6) 0.043(3) Uani 0.66 1 d D . P A 1
H13A H 0.6206 0.7384 0.6255 0.064 Uiso 0.66 1 calc GR . P A 1
H13B H 0.6609 0.7256 0.6588 0.064 Uiso 0.66 1 calc GR . P A 1
H13C H 0.6092 0.6915 0.6617 0.064 Uiso 0.66 1 calc GR . P A 1
C14 C 0.6720(7) 0.6016(10) 0.6499(6) 0.043(3) Uani 0.66 1 d D . P A 1
H14A H 0.6445 0.5764 0.6594 0.064 Uiso 0.66 1 calc GR . P A 1
H14B H 0.6870 0.6238 0.6724 0.064 Uiso 0.66 1 calc GR . P A 1
H14C H 0.6960 0.5736 0.6374 0.064 Uiso 0.66 1 calc GR . P A 1
C16 C 0.6827(12) 0.6998(15) 0.5937(11) 0.043(3) Uani 0.34 1 d D . P A 2
H16A H 0.6958 0.6789 0.5700 0.064 Uiso 0.34 1 calc GR . P A 2
H16B H 0.7094 0.7171 0.6096 0.064 Uiso 0.34 1 calc GR . P A 2
H16C H 0.6609 0.7342 0.5857 0.064 Uiso 0.34 1 calc GR . P A 2
C12A C 0.5244(12) 0.6092(16) 0.7192(9) 0.078(4) Uani 0.5 1 d D . P D 1
H12D H 0.5346 0.6269 0.7448 0.116 Uiso 0.5 1 calc R . P D 1
H12E H 0.5522 0.5893 0.7060 0.116 Uiso 0.5 1 calc R . P D 1
H12F H 0.5117 0.6433 0.7023 0.116 Uiso 0.5 1 calc R . P D 1
C17 C 0.4560(14) 0.6222(15) 0.7347(10) 0.078(4) Uani 0.5 1 d D . P D 2
H17A H 0.4634 0.6529 0.7136 0.116 Uiso 0.5 1 calc GR . P D 2
H17B H 0.4664 0.6393 0.7604 0.116 Uiso 0.5 1 calc GR . P D 2
H17C H 0.4210 0.6141 0.7352 0.116 Uiso 0.5 1 calc GR . P D 2
C18 C 0.5111(15) 0.5030(15) 0.7474(10) 0.078(4) Uani 0.5 1 d D . P D 1
H18A H 0.4949 0.4628 0.7412 0.116 Uiso 0.5 1 calc GR . P D 1
H18B H 0.5107 0.5098 0.7762 0.116 Uiso 0.5 1 calc GR . P D 1
H18C H 0.5447 0.5015 0.7380 0.116 Uiso 0.5 1 calc GR . P D 1
C0AA C -0.0714(12) 0.4805(15) 0.2433(8) 0.074(4) Uani 0.5 1 d D . P C 1
H0AB H -0.0375 0.4938 0.2461 0.112 Uiso 0.5 1 calc R . P C 1
H0AC H -0.0768 0.4637 0.2165 0.112 Uiso 0.5 1 calc R . P C 1
H0AD H -0.0928 0.5170 0.2478 0.112 Uiso 0.5 1 calc R . P C 1
C8A C -0.1348(8) 0.410(2) 0.2685(10) 0.074(4) Uani 0.5 1 d D . P C 1
H8AB H -0.1404 0.3681 0.2799 0.112 Uiso 0.5 1 calc GR . P C 1
H8AC H -0.1424 0.4096 0.2400 0.112 Uiso 0.5 1 calc GR . P C 1
H8AD H -0.1557 0.4412 0.2819 0.112 Uiso 0.5 1 calc GR . P C 1
C12 C -0.0389(8) 0.3957(16) 0.2558(9) 0.074(4) Uani 0.5 1 d D . P C 2
H12G H -0.0168 0.4277 0.2448 0.112 Uiso 0.5 1 calc GR . P C 2
H12H H -0.0497 0.3674 0.2344 0.112 Uiso 0.5 1 calc GR . P C 2
H12I H -0.0220 0.3710 0.2762 0.112 Uiso 0.5 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N4 2.140(9) . ?
Ir1 N1 2.009(8) . ?
Ir1 N3 2.110(9) . ?
Ir1 N2 2.050(8) . ?
Ir1 C2 2.009(12) . ?
Ir1 C1 2.039(12) . ?
Ir2 N5 2.017(8) . ?
Ir2 N8 2.145(9) . ?
Ir2 N6 2.033(9) . ?
Ir2 N7 2.144(10) . ?
Ir2 C4 2.049(13) . ?
Ir2 C3 2.034(11) . ?
Cl06 C069 1.746(15) . ?
Cl08 C069 1.769(16) . ?
Cl09 C05V 1.700(18) . ?
Cl0A C05V 1.819(18) . ?
O00C C016 1.450(12) . ?
O00C C01G 1.384(13) . ?
N4 C012 1.309(14) . ?
N4 C02G 1.410(14) . ?
O00E C02B 1.384(12) . ?
O00E C03R 1.457(14) . ?
O00F C01X 1.405(13) . ?
O00F C045 1.398(14) . ?
N5 N01E 1.350(14) . ?
N5 C01W 1.355(15) . ?
O00H C039 1.438(12) . ?
O00H C041 1.431(13) . ?
O00J C042 1.398(14) . ?
O00J C05G 1.488(16) . ?
N8 C01V 1.371(16) . ?
N8 C024 1.304(15) . ?
O00L C040 1.399(13) . ?
O00L C04Q 1.481(17) . ?
N1 N00S 1.345(14) . ?
N1 C01L 1.357(17) . ?
N6 N00P 1.350(12) . ?
N6 C010 1.342(13) . ?
O00O C02U 1.403(13) . ?
O00O C04U 1.435(13) . ?
N00P N00U 1.359(12) . ?
N3 C00Y 1.401(14) . ?
N3 C03Y 1.317(15) . ?
O00R C03D 1.433(13) . ?
O00R C051 1.387(13) . ?
N00S N00W 1.339(13) . ?
N7 C01P 1.331(14) . ?
N7 C02K 1.343(13) . ?
N00U C01B 1.487(13) . ?
N00U C01M 1.303(14) . ?
N00V N01E 1.345(13) . ?
N00V C01U 1.303(15) . ?
N00V C03K 1.472(16) . ?
N00W C03J 1.354(14) . ?
N00W C04K 1.493(14) . ?
N2 N011 1.318(12) . ?
N2 C02Y 1.360(13) . ?
C00Y C01Y 1.387(16) . ?
C00Y C02G 1.439(16) . ?
N00Z N011 1.354(12) . ?
N00Z C031 1.350(14) . ?
N00Z C038 1.464(14) . ?
C010 C01M 1.383(14) . ?
C010 C02I 1.432(15) . ?
C012 C01D 1.388(16) . ?
C013 C018 1.504(15) . ?
C013 C021 1.522(15) . ?
C014 C01Q 1.441(17) . ?
C014 C02A 1.392(17) . ?
C014 C03I 1.486(15) . ?
C016 C01B 1.501(14) . ?
C017 C019 1.521(15) . ?
C017 C01S 1.534(16) . ?
C018 C01F 1.385(14) . ?
C018 C02B 1.397(15) . ?
C019 C01G 1.404(15) . ?
C019 C02F 1.383(16) . ?
C2 C02N 1.430(16) . ?
C2 C03H 1.377(16) . ?
C01C C030 1.345(17) . ?
C01C C03P 1.420(16) . ?
C01D C03I 1.373(16) . ?
C01F C01T 1.414(15) . ?
C01G C020 1.389(15) . ?
C4 C02I 1.409(16) . ?
C4 C047 1.414(16) . ?
C01I C01T 1.373(16) . ?
C01I C026 1.401(15) . ?
C1 C02J 1.402(16) . ?
C1 C04B 1.404(16) . ?
C3 C02D 1.380(16) . ?
C3 C02E 1.441(14) . ?
C01L C02J 1.442(16) . ?
C01L C03J 1.390(16) . ?
C01N C01R 1.373(16) . ?
C01N C01S 1.388(16) . ?
C01O C02P 1.393(17) . ?
C01O C04B 1.402(17) . ?
C01P C036 1.352(16) . ?
C01Q C046 1.368(18) . ?
C01R C02O 1.373(16) . ?
C01R C05F 1.530(16) . ?
C01S C040 1.394(16) . ?
C01T C03E 1.526(15) . ?
C01U C01W 1.391(16) . ?
C01V C02K 1.426(17) . ?
C01V C03B 1.425(17) . ?
C01W C02E 1.437(16) . ?
C01X C038 1.507(16) . ?
C01Y C02H 1.417(17) . ?
C01Y C030 1.460(16) . ?
C01Z C022 1.484(16) . ?
C01Z C02M 1.408(17) . ?
C01Z C04P 1.403(16) . ?
C020 C02R 1.559(14) . ?
C020 C02Z 1.364(15) . ?
C021 C023 1.401(15) . ?
C021 C045 1.411(16) . ?
C022 C036 1.392(15) . ?
C022 C05L 1.430(16) . ?
C023 C053 1.393(17) . ?
C024 C02L 1.408(16) . ?
C025 C02R 1.522(15) . ?
C025 C039 1.369(15) . ?
C025 C04H 1.388(14) . ?
C026 C02B 1.410(15) . ?
C026 C035 1.523(16) . ?
C027 C029 1.490(18) . ?
C027 C042 1.405(17) . ?
C027 C04X 1.369(16) . ?
C028 C02J 1.404(15) . ?
C028 C02P 1.356(16) . ?
C029 C03O 1.521(15) . ?
C02A C03W 1.410(17) . ?
C02C C02I 1.409(16) . ?
C02C C049 1.398(16) . ?
C02D C03G 1.379(17) . ?
C02E C03A 1.377(16) . ?
C02F C03C 1.403(16) . ?
C02G C03P 1.406(16) . ?
C02H C03L 1.505(16) . ?
C02H C044 1.388(16) . ?
C02K C05L 1.405(16) . ?
C02L C02Q 1.373(17) . ?
C02M C03U 1.360(18) . ?
C02N C03S 1.375(17) . ?
C02O C03Q 1.414(15) . ?
C02Q C03B 1.414(17) . ?
C02Q C04C 1.527(17) . ?
C02S C03X 1.329(18) . ?
C02S C05L 1.449(15) . ?
C02T C05T 1.53(2) . ?
C02U C032 1.381(16) . ?
C02U C05B 1.409(16) . ?
C02V C05F 1.560(19) . ?
C02W C03E 1.526(16) . ?
C02Y C031 1.363(17) . ?
C02Y C03H 1.469(16) . ?
C02Z C03C 1.385(16) . ?
C032 C03T 1.512(16) . ?
C032 C05P 1.381(17) . ?
C033 C03M 1.377(17) . ?
C033 C03S 1.376(18) . ?
C035 C05J 1.543(16) . ?
C037 C03C 1.540(16) . ?
C037 C04T 1.49(2) . ?
C037 C05Y 1.46(2) . ?
C037 C06G 1.50(2) . ?
C039 C03V 1.388(15) . ?
C03A C04O 1.404(16) . ?
C03B C03X 1.422(17) . ?
C03D C03K 1.547(16) . ?
C03E C04E 1.550(16) . ?
C03E C04F 1.534(17) . ?
C03F C03N 1.407(16) . ?
C03F C043 1.522(16) . ?
C03F C04H 1.389(16) . ?
C03G C04O 1.383(16) . ?
C03H C03M 1.403(16) . ?
C03I C03P 1.399(15) . ?
C03L C04I 1.40(2) . ?
C03L C05K 1.36(2) . ?
C03N C03V 1.409(15) . ?
C03O C045 1.401(16) . ?
C03O C04Y 1.412(18) . ?
C03Q C03T 1.508(17) . ?
C03Q C040 1.403(16) . ?
C03R C05X 1.509(18) . ?
C03U C04R 1.39(2) . ?
C03V C050 1.481(15) . ?
C03W C04D 1.33(2) . ?
C03Y C044 1.349(17) . ?
C03Z C04W 1.396(17) . ?
C03Z C052 1.396(16) . ?
C03Z C064 1.525(18) . ?
C041 C04N 1.474(16) . ?
C042 C04M 1.348(16) . ?
C043 C0 1.501(17) . ?
C043 C4AA 1.52(2) . ?
C043 C2AA 1.59(2) . ?
C043 C13 1.534(17) . ?
C043 C14 1.545(17) . ?
C043 C16 1.56(2) . ?
C046 C04D 1.41(2) . ?
C047 C048 1.359(17) . ?
C048 C049 1.399(17) . ?
C04A C04V 1.546(15) . ?
C04A C05C 1.504(18) . ?
C04A C05O 1.544(18) . ?
C04A C061 1.547(18) . ?
C04C C054 1.383(18) . ?
C04C C05D 1.360(18) . ?
C04I C05W 1.35(2) . ?
C04J C04M 1.503(16) . ?
C04J C04S 1.523(16) . ?
C04K C04U 1.499(17) . ?
C04L C05M 1.512(18) . ?
C04M C04Z 1.418(15) . ?
C04N C05H 1.499(19) . ?
C04P C05E 1.367(16) . ?
C04Q C05T 1.39(2) . ?
C04R C05E 1.41(2) . ?
C04S C051 1.389(16) . ?
C04S C052 1.405(16) . ?
C04V C04X 1.395(16) . ?
C04V C04Z 1.400(17) . ?
C04W C05J 1.379(16) . ?
C04Y C053 1.351(18) . ?
C050 C05B 1.513(15) . ?
C051 C05J 1.411(15) . ?
C053 C05N 1.544(17) . ?
C054 C055 1.39(2) . ?
C055 C056 1.37(2) . ?
C056 C057 1.35(2) . ?
C057 C05D 1.436(18) . ?
O058 C06H 1.40(2) . ?
O058 C06I 1.42(2) . ?
C059 C05F 1.511(18) . ?
C05A C05X 1.464(18) . ?
C05B C05S 1.392(16) . ?
C05F C063 1.520(18) . ?
C05G C05M 1.460(19) . ?
C05K C05Z 1.41(2) . ?
C05N C3AA 1.54(2) . ?
C05N C5AA 1.54(2) . ?
C05N C3B 1.54(2) . ?
C05N C9 1.57(2) . ?
C05N C3A 1.54(2) . ?
C05N C11 1.56(2) . ?
C05P C06A 1.411(18) . ?
C05Q C06A 1.52(2) . ?
C05Q C6 1.55(2) . ?
C05Q C7 1.56(2) . ?
C05Q C12B 1.55(2) . ?
C05Q C12A 1.57(2) . ?
C05Q C17 1.57(2) . ?
C05Q C18 1.56(2) . ?
C05S C06A 1.406(18) . ?
C05W C06B 1.39(3) . ?
C05Z C06B 1.33(3) . ?
C064 C5 1.50(2) . ?
C064 C8B 1.56(2) . ?
C064 C1AA 1.503(19) . ?
C064 C0AA 1.54(2) . ?
C064 C8A 1.50(2) . ?
C064 C12 1.527(18) . ?
C06C C06I 1.50(2) . ?
C06F C06H 1.57(2) . ?

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
N1 Ir1 N4 89.0(3) . . ?
N1 Ir1 N3 96.0(4) . . ?
N1 Ir1 N2 170.5(4) . . ?
N1 Ir1 C2 93.2(4) . . ?
N1 Ir1 C1 79.1(5) . . ?
N3 Ir1 N4 78.9(3) . . ?
N2 Ir1 N4 99.3(3) . . ?
N2 Ir1 N3 90.2(4) . . ?
C2 Ir1 N4 170.4(4) . . ?
C2 Ir1 N3 91.6(4) . . ?
C2 Ir1 N2 79.4(4) . . ?
C2 Ir1 C1 96.1(4) . . ?
C1 Ir1 N4 93.5(4) . . ?
C1 Ir1 N3 171.1(4) . . ?
C1 Ir1 N2 95.7(5) . . ?
N5 Ir2 N8 97.8(4) . . ?
N5 Ir2 N6 169.1(3) . . ?
N5 Ir2 N7 90.4(3) . . ?
N5 Ir2 C4 92.1(4) . . ?
N5 Ir2 C3 80.0(5) . . ?
N6 Ir2 N8 89.7(4) . . ?
N6 Ir2 N7 99.1(3) . . ?
N6 Ir2 C4 79.4(4) . . ?
N6 Ir2 C3 93.7(4) . . ?
N7 Ir2 N8 76.8(3) . . ?
C4 Ir2 N8 93.9(4) . . ?
C4 Ir2 N7 170.6(4) . . ?
C3 Ir2 N8 171.2(4) . . ?
C3 Ir2 N7 94.6(4) . . ?
C3 Ir2 C4 94.8(4) . . ?
C01G O00C C016 113.7(8) . . ?
C012 N4 Ir1 129.7(7) . . ?
C012 N4 C02G 116.3(9) . . ?
C02G N4 Ir1 113.9(7) . . ?
C02B O00E C03R 110.3(8) . . ?
C045 O00F C01X 114.8(8) . . ?
N01E N5 Ir2 131.6(8) . . ?
N01E N5 C01W 111.3(8) . . ?
C01W N5 Ir2 116.7(8) . . ?
C041 O00H C039 110.9(8) . . ?
C042 O00J C05G 114.6(9) . . ?
C01V N8 Ir2 113.6(8) . . ?
C024 N8 Ir2 127.7(8) . . ?
C024 N8 C01V 118.4(11) . . ?
C040 O00L C04Q 112.1(9) . . ?
N00S N1 Ir1 130.9(9) . . ?
N00S N1 C01L 111.6(9) . . ?
C01L N1 Ir1 117.3(9) . . ?
N00P N6 Ir2 131.2(7) . . ?
C010 N6 Ir2 116.4(7) . . ?
C010 N6 N00P 112.3(8) . . ?
C02U O00O C04U 111.4(9) . . ?
N6 N00P N00U 101.6(8) . . ?
C00Y N3 Ir1 113.9(7) . . ?
C03Y N3 Ir1 129.1(8) . . ?
C03Y N3 C00Y 116.9(10) . . ?
C051 O00R C03D 112.8(9) . . ?
N00W N00S N1 103.9(9) . . ?
C01P N7 Ir2 127.7(8) . . ?
C01P N7 C02K 117.0(10) . . ?
C02K N7 Ir2 115.1(7) . . ?
N00P N00U C01B 117.0(9) . . ?
C01M N00U N00P 114.7(8) . . ?
C01M N00U C01B 127.7(9) . . ?
N01E N00V C03K 117.0(10) . . ?
C01U N00V N01E 112.8(10) . . ?
C01U N00V C03K 130.1(11) . . ?
N00S N00W C03J 113.5(10) . . ?
N00S N00W C04K 117.6(9) . . ?
C03J N00W C04K 128.6(11) . . ?
N011 N2 Ir1 132.6(7) . . ?
N011 N2 C02Y 112.4(9) . . ?
C02Y N2 Ir1 115.0(7) . . ?
N3 C00Y C02G 117.8(10) . . ?
C01Y C00Y N3 122.3(10) . . ?
C01Y C00Y C02G 119.8(10) . . ?
N011 N00Z C038 119.7(9) . . ?
C031 N00Z N011 112.8(9) . . ?
C031 N00Z C038 127.3(10) . . ?
N6 C010 C01M 106.2(9) . . ?
N6 C010 C02I 115.6(9) . . ?
C01M C010 C02I 138.2(10) . . ?
N2 N011 N00Z 103.4(8) . . ?
N4 C012 C01D 123.9(10) . . ?
C018 C013 C021 109.9(9) . . ?
C01Q C014 C03I 120.3(11) . . ?
C02A C014 C01Q 118.5(11) . . ?
C02A C014 C03I 121.0(11) . . ?
O00C C016 C01B 113.5(9) . . ?
C019 C017 C01S 111.5(9) . . ?
C01F C018 C013 121.5(10) . . ?
C01F C018 C02B 118.3(10) . . ?
C02B C018 C013 120.1(9) . . ?
C01G C019 C017 121.9(10) . . ?
C02F C019 C017 119.2(10) . . ?
C02F C019 C01G 118.6(11) . . ?
C02N C2 Ir1 129.7(9) . . ?
C03H C2 Ir1 116.1(9) . . ?
C03H C2 C02N 113.9(11) . . ?
N00U C01B C016 111.9(9) . . ?
C030 C01C C03P 123.8(12) . . ?
C03I C01D C012 120.7(11) . . ?
N00V N01E N5 103.9(9) . . ?
C018 C01F C01T 122.0(10) . . ?
O00C C01G C019 119.3(9) . . ?
O00C C01G C020 121.1(9) . . ?
C020 C01G C019 119.5(10) . . ?
C02I C4 Ir2 113.6(8) . . ?
C02I C4 C047 117.2(11) . . ?
C047 C4 Ir2 128.8(9) . . ?
C01T C01I C026 121.8(11) . . ?
C02J C1 Ir1 114.7(8) . . ?
C02J C1 C04B 116.9(11) . . ?
C04B C1 Ir1 127.9(9) . . ?
C02D C3 Ir2 129.9(9) . . ?
C02D C3 C02E 116.4(10) . . ?
C02E C3 Ir2 113.7(8) . . ?
N1 C01L C02J 114.6(10) . . ?
N1 C01L C03J 106.6(10) . . ?
C03J C01L C02J 138.8(11) . . ?
N00U C01M C010 105.2(9) . . ?
C01R C01N C01S 124.1(11) . . ?
C02P C01O C04B 120.3(11) . . ?
N7 C01P C036 124.1(11) . . ?
C046 C01Q C014 120.3(13) . . ?
C01N C01R C05F 122.5(11) . . ?
C02O C01R C01N 116.9(10) . . ?
C02O C01R C05F 120.5(10) . . ?
C01N C01S C017 121.6(11) . . ?
C01N C01S C040 117.3(11) . . ?
C040 C01S C017 121.0(10) . . ?
C01F C01T C03E 118.7(10) . . ?
C01I C01T C01F 118.3(10) . . ?
C01I C01T C03E 122.9(10) . . ?
N00V C01U C01W 107.0(11) . . ?
N8 C01V C02K 117.4(11) . . ?
N8 C01V C03B 120.6(12) . . ?
C03B C01V C02K 122.0(11) . . ?
N5 C01W C01U 104.9(10) . . ?
N5 C01W C02E 115.6(9) . . ?
C01U C01W C02E 139.3(11) . . ?
O00F C01X C038 113.5(9) . . ?
C00Y C01Y C02H 118.2(10) . . ?
C00Y C01Y C030 117.8(11) . . ?
C02H C01Y C030 123.9(10) . . ?
C02M C01Z C022 120.0(11) . . ?
C04P C01Z C022 120.8(11) . . ?
C04P C01Z C02M 119.1(11) . . ?
C01G C020 C02R 121.5(9) . . ?
C02Z C020 C01G 120.6(10) . . ?
C02Z C020 C02R 117.8(10) . . ?
C023 C021 C013 120.5(10) . . ?
C023 C021 C045 116.9(11) . . ?
C045 C021 C013 122.4(10) . . ?
C036 C022 C01Z 120.7(10) . . ?
C036 C022 C05L 115.7(10) . . ?
C05L C022 C01Z 123.6(10) . . ?
C053 C023 C021 123.7(12) . . ?
N8 C024 C02L 125.3(12) . . ?
C039 C025 C02R 122.1(9) . . ?
C039 C025 C04H 118.1(10) . . ?
C04H C025 C02R 119.8(10) . . ?
C01I C026 C02B 118.5(10) . . ?
C01I C026 C035 121.3(10) . . ?
C02B C026 C035 119.4(10) . . ?
C042 C027 C029 124.2(11) . . ?
C04X C027 C029 117.5(11) . . ?
C04X C027 C042 117.9(11) . . ?
C02P C028 C02J 120.4(11) . . ?
C027 C029 C03O 111.4(11) . . ?
C014 C02A C03W 119.9(13) . . ?
O00E C02B C018 119.6(10) . . ?
O00E C02B C026 119.2(10) . . ?
C018 C02B C026 121.1(10) . . ?
C049 C02C C02I 118.8(11) . . ?
C03G C02D C3 122.3(11) . . ?
C01W C02E C3 113.7(9) . . ?
C03A C02E C3 121.3(10) . . ?
C03A C02E C01W 125.0(10) . . ?
C019 C02F C03C 121.5(11) . . ?
N4 C02G C00Y 115.4(10) . . ?
C03P C02G N4 122.6(10) . . ?
C03P C02G C00Y 121.9(11) . . ?
C01Y C02H C03L 121.2(10) . . ?
C044 C02H C01Y 117.2(10) . . ?
C044 C02H C03L 121.4(11) . . ?
C4 C02I C010 114.9(10) . . ?
C02C C02I C010 123.7(10) . . ?
C02C C02I C4 121.4(11) . . ?
C1 C02J C01L 113.9(10) . . ?
C1 C02J C028 121.6(10) . . ?
C028 C02J C01L 124.5(10) . . ?
N7 C02K C01V 116.8(10) . . ?
N7 C02K C05L 123.4(10) . . ?
C05L C02K C01V 119.8(11) . . ?
C02Q C02L C024 117.6(11) . . ?
C03U C02M C01Z 119.2(13) . . ?
C03S C02N C2 121.6(12) . . ?
C01R C02O C03Q 123.1(11) . . ?
C028 C02P C01O 119.8(11) . . ?
C02L C02Q C03B 119.1(11) . . ?
C02L C02Q C04C 117.4(11) . . ?
C03B C02Q C04C 123.4(11) . . ?
C025 C02R C020 110.4(8) . . ?
C03X C02S C05L 122.4(12) . . ?
O00O C02U C05B 118.3(10) . . ?
C032 C02U O00O 119.5(10) . . ?
C032 C02U C05B 122.1(11) . . ?
N2 C02Y C031 106.6(10) . . ?
N2 C02Y C03H 114.7(10) . . ?
C031 C02Y C03H 138.6(11) . . ?
C020 C02Z C03C 121.1(10) . . ?
C01C C030 C01Y 120.3(11) . . ?
N00Z C031 C02Y 104.8(11) . . ?
C02U C032 C03T 122.1(10) . . ?
C02U C032 C05P 119.3(10) . . ?
C05P C032 C03T 118.5(11) . . ?
C03S C033 C03M 118.3(12) . . ?
C026 C035 C05J 108.3(9) . . ?
C01P C036 C022 121.4(10) . . ?
C04T C037 C03C 113.6(11) . . ?
C04T C037 C06G 106.2(13) . . ?
C05Y C037 C03C 113.5(11) . . ?
C05Y C037 C04T 110.5(14) . . ?
C05Y C037 C06G 105.5(13) . . ?
C06G C037 C03C 106.9(12) . . ?
N00Z C038 C01X 113.3(10) . . ?
C025 C039 O00H 118.4(9) . . ?
C025 C039 C03V 123.2(10) . . ?
C03V C039 O00H 118.3(10) . . ?
C02E C03A C04O 120.1(11) . . ?
C02Q C03B C01V 118.7(11) . . ?
C02Q C03B C03X 125.7(11) . . ?
C03X C03B C01V 115.6(11) . . ?
C02F C03C C037 120.0(11) . . ?
C02Z C03C C02F 118.1(11) . . ?
C02Z C03C C037 121.8(11) . . ?
O00R C03D C03K 113.2(9) . . ?
C01T C03E C02W 110.1(9) . . ?
C01T C03E C04E 108.6(9) . . ?
C01T C03E C04F 112.5(10) . . ?
C02W C03E C04E 111.4(10) . . ?
C02W C03E C04F 107.1(10) . . ?
C04F C03E C04E 107.1(10) . . ?
C03N C03F C043 122.0(11) . . ?
C04H C03F C03N 116.1(11) . . ?
C04H C03F C043 121.7(10) . . ?
C02D C03G C04O 121.0(12) . . ?
C2 C03H C02Y 113.7(11) . . ?
C2 C03H C03M 124.7(12) . . ?
C03M C03H C02Y 121.6(11) . . ?
C01D C03I C014 118.4(10) . . ?
C01D C03I C03P 118.5(10) . . ?
C03P C03I C014 123.1(10) . . ?
N00W C03J C01L 104.3(11) . . ?
N00V C03K C03D 110.1(11) . . ?
C04I C03L C02H 116.4(14) . . ?
C05K C03L C02H 123.9(13) . . ?
C05K C03L C04I 119.7(13) . . ?
C033 C03M C03H 119.1(12) . . ?
C03F C03N C03V 123.0(11) . . ?
C045 C03O C029 123.0(12) . . ?
C045 C03O C04Y 119.0(10) . . ?
C04Y C03O C029 118.0(11) . . ?
C02G C03P C01C 115.7(11) . . ?
C03I C03P C01C 126.4(11) . . ?
C03I C03P C02G 117.8(10) . . ?
C02O C03Q C03T 120.8(10) . . ?
C040 C03Q C02O 116.9(11) . . ?
C040 C03Q C03T 122.1(10) . . ?
O00E C03R C05X 111.3(11) . . ?
C02N C03S C033 122.2(13) . . ?
C03Q C03T C032 111.8(10) . . ?
C02M C03U C04R 122.8(14) . . ?
C039 C03V C03N 116.2(11) . . ?
C039 C03V C050 123.0(10) . . ?
C03N C03V C050 120.7(10) . . ?
C04D C03W C02A 119.8(14) . . ?
C02S C03X C03B 123.2(12) . . ?
N3 C03Y C044 123.9(12) . . ?
C04W C03Z C064 122.3(11) . . ?
C052 C03Z C04W 116.5(10) . . ?
C052 C03Z C064 121.1(11) . . ?
O00L C040 C03Q 117.4(10) . . ?
C01S C040 O00L 120.9(11) . . ?
C01S C040 C03Q 121.6(11) . . ?
O00H C041 C04N 111.4(10) . . ?
O00J C042 C027 118.9(10) . . ?
C04M C042 O00J 118.3(11) . . ?
C04M C042 C027 122.8(11) . . ?
C03F C043 C2AA 106.0(15) . . ?
C03F C043 C13 105.5(11) . . ?
C03F C043 C14 112.6(11) . . ?
C03F C043 C16 109.0(17) . . ?
C0 C043 C03F 112.1(12) . . ?
C0 C043 C13 109.7(15) . . ?
C0 C043 C14 110.9(14) . . ?
C4AA C043 C03F 113.1(18) . . ?
C4AA C043 C2AA 117(2) . . ?
C4AA C043 C16 106(2) . . ?
C13 C043 C14 105.7(13) . . ?
C16 C043 C2AA 105.7(17) . . ?
C03Y C044 C02H 121.3(12) . . ?
O00F C045 C021 119.6(9) . . ?
O00F C045 C03O 120.4(10) . . ?
C03O C045 C021 120.1(10) . . ?
C01Q C046 C04D 118.4(13) . . ?
C048 C047 C4 121.9(11) . . ?
C047 C048 C049 120.6(11) . . ?
C02C C049 C048 120.1(11) . . ?
C04V C04A C061 108.6(10) . . ?
C05C C04A C04V 113.5(11) . . ?
C05C C04A C05O 109.1(11) . . ?
C05C C04A C061 106.6(10) . . ?
C05O C04A C04V 111.0(10) . . ?
C05O C04A C061 107.7(12) . . ?
C01O C04B C1 120.9(11) . . ?
C054 C04C C02Q 118.9(12) . . ?
C05D C04C C02Q 118.5(12) . . ?
C05D C04C C054 122.6(12) . . ?
C03W C04D C046 122.8(13) . . ?
C025 C04H C03F 123.0(11) . . ?
C05W C04I C03L 122.3(18) . . ?
C04M C04J C04S 109.5(9) . . ?
N00W C04K C04U 111.6(10) . . ?
C042 C04M C04J 122.9(10) . . ?
C042 C04M C04Z 118.6(11) . . ?
C04Z C04M C04J 118.1(11) . . ?
C041 C04N C05H 114.4(12) . . ?
C03G C04O C03A 118.8(11) . . ?
C05E C04P C01Z 120.5(13) . . ?
C05T C04Q O00L 114.4(14) . . ?
C03U C04R C05E 117.7(13) . . ?
C051 C04S C04J 120.2(10) . . ?
C051 C04S C052 119.1(11) . . ?
C052 C04S C04J 120.1(10) . . ?
O00O C04U C04K 113.3(10) . . ?
C04X C04V C04A 122.5(11) . . ?
C04X C04V C04Z 118.3(11) . . ?
C04Z C04V C04A 119.1(11) . . ?
C05J C04W C03Z 123.4(11) . . ?
C027 C04X C04V 122.2(12) . . ?
C053 C04Y C03O 122.4(10) . . ?
C04V C04Z C04M 120.3(11) . . ?
C03V C050 C05B 108.2(9) . . ?
O00R C051 C04S 121.5(10) . . ?
O00R C051 C05J 118.3(10) . . ?
C04S C051 C05J 120.0(11) . . ?
C03Z C052 C04S 122.2(11) . . ?
C023 C053 C05N 121.1(11) . . ?
C04Y C053 C023 117.4(11) . . ?
C04Y C053 C05N 121.4(11) . . ?
C04C C054 C055 117.9(14) . . ?
C056 C055 C054 120.4(15) . . ?
C057 C056 C055 121.8(13) . . ?
C056 C057 C05D 119.0(14) . . ?
C06H O058 C06I 109.8(16) . . ?
C02U C05B C050 123.7(10) . . ?
C05S C05B C02U 116.1(11) . . ?
C05S C05B C050 120.0(10) . . ?
C04C C05D C057 118.3(13) . . ?
C04P C05E C04R 120.8(14) . . ?
C01R C05F C02V 111.1(10) . . ?
C059 C05F C01R 108.0(10) . . ?
C059 C05F C02V 107.7(12) . . ?
C059 C05F C063 110.5(13) . . ?
C063 C05F C01R 111.9(11) . . ?
C063 C05F C02V 107.6(10) . . ?
C05M C05G O00J 112.6(10) . . ?
C04W C05J C035 120.3(10) . . ?
C04W C05J C051 118.6(11) . . ?
C051 C05J C035 120.8(10) . . ?
C03L C05K C05Z 118.3(17) . . ?
C022 C05L C02S 125.2(11) . . ?
C02K C05L C022 118.2(10) . . ?
C02K C05L C02S 116.6(11) . . ?
C05G C05M C04L 112.4(12) . . ?
C053 C05N C9 108.9(14) . . ?
C053 C05N C11 102.5(14) . . ?
C3AA C05N C053 117.5(15) . . ?
C3AA C05N C3A 108(2) . . ?
C3AA C05N C11 119(3) . . ?
C5AA C05N C053 118.4(15) . . ?
C5AA C05N C9 99(3) . . ?
C3B C05N C053 101.6(15) . . ?
C3B C05N C5AA 111(2) . . ?
C3B C05N C9 118(2) . . ?
C3A C05N C053 110.1(16) . . ?
C3A C05N C11 98(2) . . ?
C032 C05P C06A 121.4(12) . . ?
C06A C05Q C6 115.7(16) . . ?
C06A C05Q C7 108.9(16) . . ?
C06A C05Q C12B 113.2(16) . . ?
C06A C05Q C12A 107.3(16) . . ?
C06A C05Q C17 109.8(16) . . ?
C06A C05Q C18 105.5(17) . . ?
C6 C05Q C12A 110(2) . . ?
C6 C05Q C18 114(2) . . ?
C7 C05Q C17 110(2) . . ?
C12B C05Q C7 101(2) . . ?
C12B C05Q C17 113(2) . . ?
C18 C05Q C12A 104(2) . . ?
C05B C05S C06A 123.7(11) . . ?
C04Q C05T C02T 113.5(14) . . ?
Cl09 C05V Cl0A 110.3(9) . . ?
C04I C05W C06B 117.1(19) . . ?
C05A C05X C03R 114.9(15) . . ?
C06B C05Z C05K 120.0(17) . . ?
C03Z C064 C8B 107.5(16) . . ?
C03Z C064 C0AA 102.2(16) . . ?
C03Z C064 C12 110.6(16) . . ?
C5 C064 C03Z 115.4(17) . . ?
C5 C064 C0AA 108(2) . . ?
C1AA C064 C03Z 111.2(17) . . ?
C1AA C064 C8B 105(2) . . ?
C1AA C064 C12 115.2(17) . . ?
C8A C064 C03Z 117.8(17) . . ?
C8A C064 C5 106(2) . . ?
C8A C064 C0AA 107(2) . . ?
C12 C064 C8B 107.1(17) . . ?
Cl06 C069 Cl08 110.5(9) . . ?
C05P C06A C05Q 121.2(13) . . ?
C05S C06A C05P 116.3(12) . . ?
C05S C06A C05Q 122.4(12) . . ?
C05Z C06B C05W 122.6(16) . . ?
O058 C06H C06F 107.0(19) . . ?
O058 C06I C06C 107.8(16) . . ?

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 N4 C012 C01D 173.0(8) . . . . ?
Ir1 N4 C02G C00Y -1.1(12) . . . . ?
Ir1 N4 C02G C03P -177.2(8) . . . . ?
Ir1 N1 N00S N00W -175.5(6) . . . . ?
Ir1 N1 C01L C02J -1.1(12) . . . . ?
Ir1 N1 C01L C03J 177.2(7) . . . . ?
Ir1 N3 C00Y C01Y 179.0(8) . . . . ?
Ir1 N3 C00Y C02G -1.9(12) . . . . ?
Ir1 N3 C03Y C044 -177.3(9) . . . . ?
Ir1 N2 N011 N00Z 177.2(8) . . . . ?
Ir1 N2 C02Y C031 -177.8(8) . . . . ?
Ir1 N2 C02Y C03H 5.1(12) . . . . ?
Ir1 C2 C02N C03S -169.3(9) . . . . ?
Ir1 C2 C03H C02Y -9.9(13) . . . . ?
Ir1 C2 C03H C03M 168.0(9) . . . . ?
Ir1 C1 C02J C01L -8.5(12) . . . . ?
Ir1 C1 C02J C028 173.7(8) . . . . ?
Ir1 C1 C04B C01O -173.5(9) . . . . ?
Ir2 N5 N01E N00V 173.4(7) . . . . ?
Ir2 N5 C01W C01U -174.6(7) . . . . ?
Ir2 N5 C01W C02E 0.8(12) . . . . ?
Ir2 N8 C01V C02K -5.6(13) . . . . ?
Ir2 N8 C01V C03B 175.7(9) . . . . ?
Ir2 N8 C024 C02L -175.2(9) . . . . ?
Ir2 N6 N00P N00U 179.0(7) . . . . ?
Ir2 N6 C010 C01M -179.9(8) . . . . ?
Ir2 N6 C010 C02I 2.5(13) . . . . ?
Ir2 N7 C01P C036 -173.0(8) . . . . ?
Ir2 N7 C02K C01V -0.9(13) . . . . ?
Ir2 N7 C02K C05L 176.4(8) . . . . ?
Ir2 C4 C02I C010 3.9(13) . . . . ?
Ir2 C4 C02I C02C -175.6(9) . . . . ?
Ir2 C4 C047 C048 173.9(9) . . . . ?
Ir2 C3 C02D C03G 175.1(9) . . . . ?
Ir2 C3 C02E C01W 5.2(12) . . . . ?
Ir2 C3 C02E C03A -174.3(9) . . . . ?
O00C C016 C01B N00U -66.0(12) . . . . ?
O00C C01G C020 C02R -8.4(16) . . . . ?
O00C C01G C020 C02Z 175.9(10) . . . . ?
N4 C012 C01D C03I 3.0(17) . . . . ?
N4 C02G C03P C01C -175.6(10) . . . . ?
N4 C02G C03P C03I 4.4(16) . . . . ?
O00E C03R C05X C05A 77.2(17) . . . . ?
O00F C01X C038 N00Z 65.9(12) . . . . ?
N5 C01W C02E C3 -4.0(14) . . . . ?
N5 C01W C02E C03A 175.5(10) . . . . ?
O00H C039 C03V C03N 176.1(9) . . . . ?
O00H C039 C03V C050 -8.8(16) . . . . ?
O00H C041 C04N C05H -69.9(15) . . . . ?
O00J C042 C04M C04J -6.9(16) . . . . ?
O00J C042 C04M C04Z -179.7(9) . . . . ?
O00J C05G C05M C04L -175.5(11) . . . . ?
N8 C01V C02K N7 4.5(16) . . . . ?
N8 C01V C02K C05L -172.9(10) . . . . ?
N8 C01V C03B C02Q -3.5(18) . . . . ?
N8 C01V C03B C03X 178.1(11) . . . . ?
N8 C024 C02L C02Q 4.0(19) . . . . ?
O00L C04Q C05T C02T 179.5(12) . . . . ?
N1 N00S N00W C03J -0.7(12) . . . . ?
N1 N00S N00W C04K -175.4(9) . . . . ?
N1 C01L C02J C1 6.3(14) . . . . ?
N1 C01L C02J C028 -176.0(10) . . . . ?
N1 C01L C03J N00W -1.8(13) . . . . ?
N6 N00P N00U C01B 171.9(9) . . . . ?
N6 N00P N00U C01M -0.5(12) . . . . ?
N6 C010 C01M N00U 1.5(14) . . . . ?
N6 C010 C02I C4 -4.3(15) . . . . ?
N6 C010 C02I C02C 175.2(11) . . . . ?
O00O C02U C032 C03T -7.7(17) . . . . ?
O00O C02U C032 C05P 176.8(11) . . . . ?
O00O C02U C05B C050 10.1(17) . . . . ?
O00O C02U C05B C05S -174.9(10) . . . . ?
N00P N6 C010 C01M -2.0(13) . . . . ?
N00P N6 C010 C02I -179.6(9) . . . . ?
N00P N00U C01B C016 157.2(9) . . . . ?
N00P N00U C01M C010 -0.6(14) . . . . ?
N3 C00Y C01Y C02H -2.2(16) . . . . ?
N3 C00Y C01Y C030 174.7(10) . . . . ?
N3 C00Y C02G N4 2.0(14) . . . . ?
N3 C00Y C02G C03P 178.2(10) . . . . ?
N3 C03Y C044 C02H 0(2) . . . . ?
O00R C03D C03K N00V -64.6(14) . . . . ?
O00R C051 C05J C035 -14.1(16) . . . . ?
O00R C051 C05J C04W 171.8(10) . . . . ?
N00S N1 C01L C02J -176.8(9) . . . . ?
N00S N1 C01L C03J 1.5(12) . . . . ?
N00S N00W C03J C01L 1.6(14) . . . . ?
N00S N00W C04K C04U -161.8(10) . . . . ?
N7 C01P C036 C022 -1.1(17) . . . . ?
N7 C02K C05L C022 -4.2(17) . . . . ?
N7 C02K C05L C02S 174.7(11) . . . . ?
N00V C01U C01W N5 0.3(13) . . . . ?
N00V C01U C01W C02E -173.4(13) . . . . ?
N00W C04K C04U O00O 67.8(14) . . . . ?
N2 C02Y C031 N00Z 0.0(13) . . . . ?
N2 C02Y C03H C2 3.0(14) . . . . ?
N2 C02Y C03H C03M -175.0(11) . . . . ?
C00Y N3 C03Y C044 -0.2(18) . . . . ?
C00Y C01Y C02H C03L -174.2(12) . . . . ?
C00Y C01Y C02H C044 1.4(17) . . . . ?
C00Y C01Y C030 C01C 5.5(17) . . . . ?
C00Y C02G C03P C01C 8.4(16) . . . . ?
C00Y C02G C03P C03I -171.6(10) . . . . ?
C010 N6 N00P N00U 1.5(11) . . . . ?
N011 N2 C02Y C031 0.0(13) . . . . ?
N011 N2 C02Y C03H -177.1(9) . . . . ?
N011 N00Z C031 C02Y -0.1(13) . . . . ?
N011 N00Z C038 C01X -152.6(9) . . . . ?
C012 N4 C02G C00Y 176.0(9) . . . . ?
C012 N4 C02G C03P -0.1(15) . . . . ?
C012 C01D C03I C014 -176.6(10) . . . . ?
C012 C01D C03I C03P 1.5(16) . . . . ?
C013 C018 C01F C01T -176.3(10) . . . . ?
C013 C018 C02B O00E -0.6(14) . . . . ?
C013 C018 C02B C026 175.4(10) . . . . ?
C013 C021 C023 C053 173.4(11) . . . . ?
C013 C021 C045 O00F 11.9(17) . . . . ?
C013 C021 C045 C03O -167.7(11) . . . . ?
C014 C01Q C046 C04D 2.0(19) . . . . ?
C014 C02A C03W C04D 2.4(19) . . . . ?
C014 C03I C03P C01C -6.8(18) . . . . ?
C014 C03I C03P C02G 173.2(10) . . . . ?
C016 O00C C01G C019 110.7(11) . . . . ?
C016 O00C C01G C020 -72.7(12) . . . . ?
C017 C019 C01G O00C 7.5(16) . . . . ?
C017 C019 C01G C020 -169.2(10) . . . . ?
C017 C019 C02F C03C 176.0(10) . . . . ?
C017 C01S C040 O00L 0.1(17) . . . . ?
C017 C01S C040 C03Q 175.0(10) . . . . ?
C018 C013 C021 C023 -62.6(14) . . . . ?
C018 C013 C021 C045 111.8(12) . . . . ?
C018 C01F C01T C01I 0.2(16) . . . . ?
C018 C01F C01T C03E 176.1(10) . . . . ?
C019 C017 C01S C01N 102.8(12) . . . . ?
C019 C017 C01S C040 -74.5(14) . . . . ?
C019 C01G C020 C02R 168.2(9) . . . . ?
C019 C01G C020 C02Z -7.5(16) . . . . ?
C019 C02F C03C C02Z -5.8(18) . . . . ?
C019 C02F C03C C037 177.3(11) . . . . ?
C2 C02N C03S C033 0.6(18) . . . . ?
C2 C03H C03M C033 4.0(19) . . . . ?
C01B N00U C01M C010 -172.1(10) . . . . ?
C01D C03I C03P C01C 175.1(11) . . . . ?
C01D C03I C03P C02G -4.9(15) . . . . ?
N01E N5 C01W C01U -0.3(12) . . . . ?
N01E N5 C01W C02E 175.1(9) . . . . ?
N01E N00V C01U C01W -0.2(14) . . . . ?
N01E N00V C03K C03D 166.1(10) . . . . ?
C01F C018 C02B O00E -177.1(9) . . . . ?
C01F C018 C02B C026 -1.2(15) . . . . ?
C01F C01T C03E C02W -55.8(13) . . . . ?
C01F C01T C03E C04E 66.5(13) . . . . ?
C01F C01T C03E C04F -175.2(10) . . . . ?
C01G O00C C016 C01B -86.8(11) . . . . ?
C01G C019 C02F C03C 2.2(17) . . . . ?
C01G C020 C02R C025 -112.8(11) . . . . ?
C01G C020 C02Z C03C 3.8(18) . . . . ?
C4 C047 C048 C049 -2.0(18) . . . . ?
C01I C01T C03E C02W 119.9(12) . . . . ?
C01I C01T C03E C04E -117.8(12) . . . . ?
C01I C01T C03E C04F 0.5(15) . . . . ?
C01I C026 C02B O00E 177.7(9) . . . . ?
C01I C026 C02B C018 1.7(15) . . . . ?
C01I C026 C035 C05J -88.7(12) . . . . ?
C3 C02D C03G C04O 0.2(18) . . . . ?
C3 C02E C03A C04O -2.1(17) . . . . ?
C01L N1 N00S N00W -0.5(11) . . . . ?
C01M N00U C01B C016 -31.5(16) . . . . ?
C01M C010 C02I C4 179.2(15) . . . . ?
C01M C010 C02I C02C -1(2) . . . . ?
C01N C01R C02O C03Q -1.5(16) . . . . ?
C01N C01R C05F C02V -29.9(15) . . . . ?
C01N C01R C05F C059 87.9(15) . . . . ?
C01N C01R C05F C063 -150.2(12) . . . . ?
C01N C01S C040 O00L -177.3(10) . . . . ?
C01N C01S C040 C03Q -2.3(17) . . . . ?
C01P N7 C02K C01V -176.7(10) . . . . ?
C01P N7 C02K C05L 0.6(16) . . . . ?
C01Q C014 C02A C03W 2.0(17) . . . . ?
C01Q C014 C03I C01D 134.8(12) . . . . ?
C01Q C014 C03I C03P -43.3(16) . . . . ?
C01Q C046 C04D C03W 3(2) . . . . ?
C01R C01N C01S C017 -176.2(10) . . . . ?
C01R C01N C01S C040 1.2(17) . . . . ?
C01R C02O C03Q C03T 174.4(10) . . . . ?
C01R C02O C03Q C040 0.4(17) . . . . ?
C01S C017 C019 C01G 108.3(12) . . . . ?
C01S C017 C019 C02F -65.3(14) . . . . ?
C01S C01N C01R C02O 0.7(17) . . . . ?
C01S C01N C01R C05F -176.3(11) . . . . ?
C01T C01I C026 C02B -1.3(16) . . . . ?
C01T C01I C026 C035 168.4(10) . . . . ?
C01U N00V N01E N5 0.0(13) . . . . ?
C01U N00V C03K C03D -18.1(18) . . . . ?
C01U C01W C02E C3 169.3(13) . . . . ?
C01U C01W C02E C03A -11(2) . . . . ?
C01V N8 C024 C02L -0.7(18) . . . . ?
C01V C02K C05L C022 173.0(10) . . . . ?
C01V C02K C05L C02S -8.0(16) . . . . ?
C01V C03B C03X C02S -2(2) . . . . ?
C01W N5 N01E N00V 0.2(11) . . . . ?
C01W C02E C03A C04O 178.5(11) . . . . ?
C01X O00F C045 C021 73.9(13) . . . . ?
C01X O00F C045 C03O -106.5(12) . . . . ?
C01Y C00Y C02G N4 -178.9(10) . . . . ?
C01Y C00Y C02G C03P -2.7(16) . . . . ?
C01Y C02H C03L C04I -135.7(13) . . . . ?
C01Y C02H C03L C05K 47.4(19) . . . . ?
C01Y C02H C044 C03Y -0.2(19) . . . . ?
C01Z C022 C036 C01P 175.4(10) . . . . ?
C01Z C022 C05L C02K -173.0(10) . . . . ?
C01Z C022 C05L C02S 8.2(18) . . . . ?
C01Z C02M C03U C04R 2.1(19) . . . . ?
C01Z C04P C05E C04R 2.0(19) . . . . ?
C020 C02Z C03C C02F 2.8(18) . . . . ?
C020 C02Z C03C C037 179.7(12) . . . . ?
C021 C013 C018 C01F 90.8(12) . . . . ?
C021 C013 C018 C02B -85.6(12) . . . . ?
C021 C023 C053 C04Y -4.3(18) . . . . ?
C021 C023 C053 C05N 179.8(11) . . . . ?
C022 C01Z C02M C03U -178.8(11) . . . . ?
C022 C01Z C04P C05E 176.7(11) . . . . ?
C023 C021 C045 O00F -173.5(10) . . . . ?
C023 C021 C045 C03O 6.9(16) . . . . ?
C023 C053 C05N C3AA -4(2) . . . . ?
C023 C053 C05N C5AA -141(2) . . . . ?
C023 C053 C05N C3B 96.9(19) . . . . ?
C023 C053 C05N C9 -29(2) . . . . ?
C023 C053 C05N C3A 119.9(18) . . . . ?
C023 C053 C05N C11 -137(2) . . . . ?
C024 N8 C01V C02K 179.1(10) . . . . ?
C024 N8 C01V C03B 0.5(16) . . . . ?
C024 C02L C02Q C03B -6.9(18) . . . . ?
C024 C02L C02Q C04C 176.5(11) . . . . ?
C025 C039 C03V C03N -8.4(17) . . . . ?
C025 C039 C03V C050 166.8(10) . . . . ?
C026 C01I C01T C01F 0.4(16) . . . . ?
C026 C01I C01T C03E -175.3(10) . . . . ?
C026 C035 C05J C04W 54.7(14) . . . . ?
C026 C035 C05J C051 -119.4(11) . . . . ?
C027 C029 C03O C045 -109.5(14) . . . . ?
C027 C029 C03O C04Y 67.6(14) . . . . ?
C027 C042 C04M C04J 171.0(10) . . . . ?
C027 C042 C04M C04Z -1.8(16) . . . . ?
C029 C027 C042 O00J 6.7(17) . . . . ?
C029 C027 C042 C04M -171.2(11) . . . . ?
C029 C027 C04X C04V 172.7(11) . . . . ?
C029 C03O C045 O00F -9.4(17) . . . . ?
C029 C03O C045 C021 170.3(11) . . . . ?
C029 C03O C04Y C053 -176.2(12) . . . . ?
C02A C014 C01Q C046 -4.2(18) . . . . ?
C02A C014 C03I C01D -40.8(15) . . . . ?
C02A C014 C03I C03P 141.1(12) . . . . ?
C02A C03W C04D C046 -5(2) . . . . ?
C02B O00E C03R C05X 173.5(11) . . . . ?
C02B C018 C01F C01T 0.2(15) . . . . ?
C02B C026 C035 C05J 80.8(12) . . . . ?
C02D C3 C02E C01W -175.7(10) . . . . ?
C02D C3 C02E C03A 4.8(16) . . . . ?
C02D C03G C04O C03A 2.8(17) . . . . ?
C02E C3 C02D C03G -3.8(17) . . . . ?
C02E C03A C04O C03G -1.7(17) . . . . ?
C02F C019 C01G O00C -178.9(10) . . . . ?
C02F C019 C01G C020 4.5(16) . . . . ?
C02G N4 C012 C01D -3.6(15) . . . . ?
C02G C00Y C01Y C02H 178.8(10) . . . . ?
C02G C00Y C01Y C030 -4.4(16) . . . . ?
C02H C01Y C030 C01C -177.9(12) . . . . ?
C02H C03L C04I C05W -179.7(14) . . . . ?
C02H C03L C05K C05Z 178.9(13) . . . . ?
C02I C010 C01M N00U 178.3(14) . . . . ?
C02I C4 C047 C048 1.8(17) . . . . ?
C02I C02C C049 C048 -3.0(18) . . . . ?
C02J C1 C04B C01O -1.8(17) . . . . ?
C02J C01L C03J N00W 175.9(13) . . . . ?
C02J C028 C02P C01O -3.4(18) . . . . ?
C02K N7 C01P C036 2.1(16) . . . . ?
C02K C01V C03B C02Q 177.9(11) . . . . ?
C02K C01V C03B C03X -0.5(18) . . . . ?
C02L C02Q C03B C01V 6.8(19) . . . . ?
C02L C02Q C03B C03X -175.0(13) . . . . ?
C02L C02Q C04C C054 50.1(17) . . . . ?
C02L C02Q C04C C05D -127.1(14) . . . . ?
C02M C01Z C022 C036 42.9(15) . . . . ?
C02M C01Z C022 C05L -139.2(12) . . . . ?
C02M C01Z C04P C05E -0.3(17) . . . . ?
C02M C03U C04R C05E 0(2) . . . . ?
C02N C2 C03H C02Y 176.4(9) . . . . ?
C02N C2 C03H C03M -5.6(17) . . . . ?
C02O C01R C05F C02V 153.2(11) . . . . ?
C02O C01R C05F C059 -89.0(14) . . . . ?
C02O C01R C05F C063 32.9(16) . . . . ?
C02O C03Q C03T C032 -98.7(12) . . . . ?
C02O C03Q C040 O00L 176.7(10) . . . . ?
C02O C03Q C040 C01S 1.6(17) . . . . ?
C02P C01O C04B C1 0.1(18) . . . . ?
C02P C028 C02J C1 1.7(17) . . . . ?
C02P C028 C02J C01L -175.8(11) . . . . ?
C02Q C03B C03X C02S 179.8(14) . . . . ?
C02Q C04C C054 C055 -175.1(12) . . . . ?
C02Q C04C C05D C057 177.4(12) . . . . ?
C02R C020 C02Z C03C -172.1(10) . . . . ?
C02R C025 C039 O00H 3.6(15) . . . . ?
C02R C025 C039 C03V -171.9(10) . . . . ?
C02R C025 C04H C03F 178.4(10) . . . . ?
C02U O00O C04U C04K 87.9(12) . . . . ?
C02U C032 C03T C03Q -118.4(13) . . . . ?
C02U C032 C05P C06A -2.4(19) . . . . ?
C02U C05B C05S C06A -1.5(19) . . . . ?
C02Y N2 N011 N00Z -0.1(12) . . . . ?
C02Y C03H C03M C033 -178.2(11) . . . . ?
C02Z C020 C02R C025 63.1(13) . . . . ?
C030 C01C C03P C02G -7.4(17) . . . . ?
C030 C01C C03P C03I 172.6(12) . . . . ?
C030 C01Y C02H C03L 9.2(19) . . . . ?
C030 C01Y C02H C044 -175.2(11) . . . . ?
C031 N00Z N011 N2 0.1(12) . . . . ?
C031 N00Z C038 C01X 33.0(16) . . . . ?
C031 C02Y C03H C2 -172.9(14) . . . . ?
C031 C02Y C03H C03M 9(2) . . . . ?
C032 C02U C05B C050 -165.7(11) . . . . ?
C032 C02U C05B C05S 9.3(18) . . . . ?
C032 C05P C06A C05Q -174.7(13) . . . . ?
C032 C05P C06A C05S 9(2) . . . . ?
C035 C026 C02B O00E 7.8(14) . . . . ?
C035 C026 C02B C018 -168.2(10) . . . . ?
C036 C022 C05L C02K 5.0(15) . . . . ?
C036 C022 C05L C02S -173.9(11) . . . . ?
C038 N00Z N011 N2 -175.1(9) . . . . ?
C038 N00Z C031 C02Y 174.7(10) . . . . ?
C039 O00H C041 C04N -174.6(10) . . . . ?
C039 C025 C02R C020 89.6(12) . . . . ?
C039 C025 C04H C03F 0.1(17) . . . . ?
C039 C03V C050 C05B -82.5(13) . . . . ?
C03B C01V C02K N7 -176.9(11) . . . . ?
C03B C01V C02K C05L 5.7(17) . . . . ?
C03B C02Q C04C C054 -126.3(14) . . . . ?
C03B C02Q C04C C05D 56.5(18) . . . . ?
C03D O00R C051 C04S 104.6(12) . . . . ?
C03D O00R C051 C05J -71.7(13) . . . . ?
C03F C03N C03V C039 4.3(17) . . . . ?
C03F C03N C03V C050 -170.9(11) . . . . ?
C03H C2 C02N C03S 3.3(16) . . . . ?
C03H C02Y C031 N00Z 176.1(12) . . . . ?
C03I C014 C01Q C046 -179.9(11) . . . . ?
C03I C014 C02A C03W 177.7(11) . . . . ?
C03J N00W C04K C04U 24.4(18) . . . . ?
C03J C01L C02J C1 -171.2(14) . . . . ?
C03J C01L C02J C028 6(2) . . . . ?
C03K N00V N01E N5 176.5(9) . . . . ?
C03K N00V C01U C01W -176.1(11) . . . . ?
C03L C02H C044 C03Y 175.4(13) . . . . ?
C03L C04I C05W C06B 2(2) . . . . ?
C03L C05K C05Z C06B -1(2) . . . . ?
C03M C033 C03S C02N -2.5(19) . . . . ?
C03N C03F C043 C0 121.3(15) . . . . ?
C03N C03F C043 C4AA -95(2) . . . . ?
C03N C03F C043 C2AA 34(2) . . . . ?
C03N C03F C043 C13 -119.3(14) . . . . ?
C03N C03F C043 C14 -4.6(17) . . . . ?
C03N C03F C043 C16 147.8(18) . . . . ?
C03N C03F C04H C025 -3.7(17) . . . . ?
C03N C03V C050 C05B 92.4(12) . . . . ?
C03O C04Y C053 C023 4.4(19) . . . . ?
C03O C04Y C053 C05N -179.8(11) . . . . ?
C03P C01C C030 C01Y 0.6(19) . . . . ?
C03R O00E C02B C018 -92.4(12) . . . . ?
C03R O00E C02B C026 91.6(12) . . . . ?
C03S C033 C03M C03H 0.4(19) . . . . ?
C03T C032 C05P C06A -178.1(12) . . . . ?
C03T C03Q C040 O00L 2.8(17) . . . . ?
C03T C03Q C040 C01S -172.3(11) . . . . ?
C03U C04R C05E C04P -2(2) . . . . ?
C03V C050 C05B C02U 114.9(12) . . . . ?
C03V C050 C05B C05S -59.9(14) . . . . ?
C03X C02S C05L C022 -175.3(13) . . . . ?
C03X C02S C05L C02K 6(2) . . . . ?
C03Y N3 C00Y C01Y 1.5(16) . . . . ?
C03Y N3 C00Y C02G -179.4(10) . . . . ?
C03Z C04W C05J C035 -172.9(12) . . . . ?
C03Z C04W C05J C051 1.2(19) . . . . ?
C040 O00L C04Q C05T -70.2(17) . . . . ?
C040 C03Q C03T C032 74.9(15) . . . . ?
C041 O00H C039 C025 90.8(12) . . . . ?
C041 O00H C039 C03V -93.4(12) . . . . ?
C042 O00J C05G C05M 71.5(14) . . . . ?
C042 C027 C029 C03O 77.3(15) . . . . ?
C042 C027 C04X C04V -0.6(17) . . . . ?
C042 C04M C04Z C04V 1.1(16) . . . . ?
C043 C03F C03N C03V 176.0(11) . . . . ?
C043 C03F C04H C025 -178.4(10) . . . . ?
C044 C02H C03L C04I 48.8(19) . . . . ?
C044 C02H C03L C05K -128.1(15) . . . . ?
C045 O00F C01X C038 83.7(11) . . . . ?
C045 C021 C023 C053 -1.3(17) . . . . ?
C045 C03O C04Y C053 1.1(18) . . . . ?
C047 C4 C02I C010 177.2(10) . . . . ?
C047 C4 C02I C02C -2.3(16) . . . . ?
C047 C048 C049 C02C 2.6(18) . . . . ?
C049 C02C C02I C010 -176.5(11) . . . . ?
C049 C02C C02I C4 2.9(17) . . . . ?
C04A C04V C04X C027 176.2(11) . . . . ?
C04A C04V C04Z C04M -176.6(10) . . . . ?
C04B C1 C02J C01L 178.7(10) . . . . ?
C04B C1 C02J C028 0.9(16) . . . . ?
C04B C01O C02P C028 2.6(19) . . . . ?
C04C C02Q C03B C01V -176.9(11) . . . . ?
C04C C02Q C03B C03X 1(2) . . . . ?
C04C C054 C055 C056 -3(2) . . . . ?
C04H C025 C02R C020 -88.6(12) . . . . ?
C04H C025 C039 O00H -178.1(9) . . . . ?
C04H C025 C039 C03V 6.4(17) . . . . ?
C04H C03F C03N C03V 1.4(18) . . . . ?
C04H C03F C043 C0 -64.3(17) . . . . ?
C04H C03F C043 C4AA 79(2) . . . . ?
C04H C03F C043 C2AA -151.3(17) . . . . ?
C04H C03F C043 C13 55.0(16) . . . . ?
C04H C03F C043 C14 169.8(13) . . . . ?
C04H C03F C043 C16 -38(2) . . . . ?
C04I C03L C05K C05Z 2(2) . . . . ?
C04I C05W C06B C05Z -2(3) . . . . ?
C04J C04M C04Z C04V -172.1(10) . . . . ?
C04J C04S C051 O00R 16.2(17) . . . . ?
C04J C04S C051 C05J -167.6(11) . . . . ?
C04J C04S C052 C03Z 171.8(12) . . . . ?
C04K N00W C03J C01L 175.5(10) . . . . ?
C04M C04J C04S C051 114.6(12) . . . . ?
C04M C04J C04S C052 -56.6(15) . . . . ?
C04P C01Z C022 C036 -134.0(12) . . . . ?
C04P C01Z C022 C05L 43.8(16) . . . . ?
C04P C01Z C02M C03U -1.8(17) . . . . ?
C04Q O00L C040 C01S -78.9(15) . . . . ?
C04Q O00L C040 C03Q 106.0(13) . . . . ?
C04S C04J C04M C042 -79.9(13) . . . . ?
C04S C04J C04M C04Z 92.9(12) . . . . ?
C04S C051 C05J C035 169.6(10) . . . . ?
C04S C051 C05J C04W -4.6(17) . . . . ?
C04T C037 C03C C02F -31.3(18) . . . . ?
C04T C037 C03C C02Z 151.9(13) . . . . ?
C04U O00O C02U C032 -110.8(12) . . . . ?
C04U O00O C02U C05B 73.3(13) . . . . ?
C04W C03Z C052 C04S -4(2) . . . . ?
C04W C03Z C064 C5 -133(2) . . . . ?
C04W C03Z C064 C8B -46(2) . . . . ?
C04W C03Z C064 C1AA 68(2) . . . . ?
C04W C03Z C064 C0AA 110.0(19) . . . . ?
C04W C03Z C064 C8A -7(3) . . . . ?
C04W C03Z C064 C12 -162.4(18) . . . . ?
C04X C027 C029 C03O -95.5(13) . . . . ?
C04X C027 C042 O00J 179.5(10) . . . . ?
C04X C027 C042 C04M 1.6(17) . . . . ?
C04X C04V C04Z C04M -0.2(16) . . . . ?
C04Y C03O C045 O00F 173.5(10) . . . . ?
C04Y C03O C045 C021 -6.9(17) . . . . ?
C04Y C053 C05N C3AA -179.6(19) . . . . ?
C04Y C053 C05N C5AA 43(3) . . . . ?
C04Y C053 C05N C3B -78.8(19) . . . . ?
C04Y C053 C05N C9 155.4(18) . . . . ?
C04Y C053 C05N C3A -56(2) . . . . ?
C04Y C053 C05N C11 48(3) . . . . ?
C04Z C04V C04X C027 0.0(17) . . . . ?
C050 C05B C05S C06A 173.6(12) . . . . ?
C051 O00R C03D C03K -87.6(12) . . . . ?
C051 C04S C052 C03Z 0.5(19) . . . . ?
C052 C03Z C04W C05J 3(2) . . . . ?
C052 C03Z C064 C5 45(2) . . . . ?
C052 C03Z C064 C8B 131.7(19) . . . . ?
C052 C03Z C064 C1AA -114(2) . . . . ?
C052 C03Z C064 C0AA -72(2) . . . . ?
C052 C03Z C064 C8A 171(2) . . . . ?
C052 C03Z C064 C12 15(2) . . . . ?
C052 C04S C051 O00R -172.5(11) . . . . ?
C052 C04S C051 C05J 3.7(18) . . . . ?
C054 C04C C05D C057 0(2) . . . . ?
C054 C055 C056 C057 2(2) . . . . ?
C055 C056 C057 C05D 0(2) . . . . ?
C056 C057 C05D C04C -1(2) . . . . ?
C05B C02U C032 C03T 168.1(12) . . . . ?
C05B C02U C032 C05P -7.5(18) . . . . ?
C05B C05S C06A C05P -7(2) . . . . ?
C05B C05S C06A C05Q 176.7(13) . . . . ?
C05C C04A C04V C04X 20.4(16) . . . . ?
C05C C04A C04V C04Z -163.4(11) . . . . ?
C05D C04C C054 C055 2(2) . . . . ?
C05F C01R C02O C03Q 175.5(10) . . . . ?
C05G O00J C042 C027 74.6(13) . . . . ?
C05G O00J C042 C04M -107.4(12) . . . . ?
C05K C03L C04I C05W -3(2) . . . . ?
C05K C05Z C06B C05W 1(3) . . . . ?
C05L C022 C036 C01P -2.6(15) . . . . ?
C05L C02S C03X C03B -1(2) . . . . ?
C05O C04A C04V C04X 143.8(13) . . . . ?
C05O C04A C04V C04Z -40.0(16) . . . . ?
C05P C032 C03T C03Q 57.2(15) . . . . ?
C05Y C037 C03C C02F -158.7(14) . . . . ?
C05Y C037 C03C C02Z 24.5(19) . . . . ?
C061 C04A C04V C04X -97.9(14) . . . . ?
C061 C04A C04V C04Z 78.3(13) . . . . ?
C064 C03Z C04W C05J -179.6(13) . . . . ?
C064 C03Z C052 C04S 178.7(13) . . . . ?
C06G C037 C03C C02F 85.4(14) . . . . ?
C06G C037 C03C C02Z -91.4(15) . . . . ?
C06H O058 C06I C06C -177.9(18) . . . . ?
C06I O058 C06H C06F -176.0(18) . . . . ?
C6 C05Q C06A C05P -8(3) . . . . ?
C6 C05Q C06A C05S 168(2) . . . . ?
C7 C05Q C06A C05P 72(2) . . . . ?
C7 C05Q C06A C05S -112(2) . . . . ?
C12B C05Q C06A C05P -176(2) . . . . ?
C12B C05Q C06A C05S 0(3) . . . . ?
C12A C05Q C06A C05P -131.3(19) . . . . ?
C12A C05Q C06A C05S 44(2) . . . . ?
C17 C05Q C06A C05P -48(2) . . . . ?
C17 C05Q C06A C05S 127(2) . . . . ?
C18 C05Q C06A C05P 119(2) . . . . ?
C18 C05Q C06A C05S -66(2) . . . . ?

_smtbx_masks_special_details     ?
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 0.042 -0.248 0.252 676.1 268.1 ?
2 -0.042 0.248 0.752 676.1 263.9 ?
3 0.071 0.165 0.152 27.2 0.0 ?
4 -0.071 0.835 0.652 27.2 0.0 ?
5 0.056 0.637 0.877 11.6 0.0 ?
6 0.138 0.781 0.754 42.6 0.0 ?
7 0.362 0.281 0.254 42.6 0.0 ?
8 0.458 0.252 0.752 676.1 265.5 ?
9 0.542 0.748 0.252 676.1 266.5 ?
10 0.429 0.665 0.652 27.2 0.0 ?
11 0.444 0.137 0.377 11.6 0.0 ?
12 0.571 0.335 0.152 27.2 0.0 ?
13 0.556 0.863 0.877 11.6 0.0 ?
14 0.638 0.719 0.754 42.6 2.5 ?
15 0.862 0.219 0.254 42.6 2.1 ?
16 0.944 0.363 0.377 11.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.691(7)
2 0.309(7)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, EtOEt'
_exptl_crystal_preparation       Luminescent
