#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:03:24 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714145
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Meshcheriakova, Elizaveta A.'
'Kozyukhin, Sergey'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Rational design of efficient photosensitizers based on cyclometalated
 iridium(III) complexes with 2-arylbenzimidazole and aromatic 1,3-diketone
 ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02789A
_journal_year                    2023
_chemical_formula_moiety         'C52.5 H36.5 Ag F1.5 Ir N6 O7.5 S0.5'
_chemical_formula_sum            'C52.5 H36.5 Ag F1.5 Ir N6 O7.5 S0.5'
_chemical_formula_weight         1215.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-08-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8139(5)
_cell_length_b                   38.9724(16)
_cell_length_c                   21.0645(9)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.24
_cell_volume                     10404.7(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1630
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            261403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.690
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0951 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8847.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       plate
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         18417
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0569
_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)+(0.0670P)²+27.5518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11542
_reflns_number_total             18417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02789a2.cif
_cod_data_source_block           mo_me4_neo_0m
_cod_original_formula_sum        'C52.50 H36.50 Ag F1.50 Ir N6 O7.50 S0.50'
_cod_database_code               7714145
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Ag3-Ag4
 2.9 with sigma of 0.01
 N8-C10 \\sim N8-C15
 with sigma of 0.02
 N4-C5 \\sim N4-C0
 with sigma of 0.02
 O12-C02N \\sim O0-C02N
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0) = Uanis(C29) = Uanis(C27) = Uanis(C30) = Uanis(C9B) = Uanis(C28) =
Uanis(C5) = Uanis(C8) = Uanis(C6) = Uanis(C9) = Uanis(C9A) = Uanis(C7)
Uanis(C10) = Uanis(C11) = Uanis(C14) = Uanis(C12) = Uanis(C31B) = Uanis(C13) =
Uanis(C15) = Uanis(C16) = Uanis(C19) = Uanis(C17) = Uanis(C31A) = Uanis(C18)
Uanis(C20) = Uanis(C21) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) =
Uanis(C1A) = Uanis(C1B) = Uanis(C1F) = Uanis(C1E) = Uanis(C1D) = Uanis(C1C)
4. Others
 Fixed Sof: Ag1(0.9) Ag2(0.9) H10(0.5) H3(0.5) O0(0.7) C20(0.4) C21(0.4)
 H21(0.4) C25(0.4) H25(0.4) C24(0.4) H24(0.4) C23(0.4) H23(0.4) C22(0.4)
 H22(0.4) C10(0.33333) C11(0.33333) H11(0.33333) C14(0.33333) H14(0.33333)
 C12(0.33333) H12(0.33333) C31B(0.33333) H31B(0.33333) C13(0.33333)
 H13(0.33333) C0(0.7) C29(0.7) H29(0.7) C27(0.7) H27(0.7) C30(0.7) H30(0.7)
 C9B(0.7) H9B(0.7) C28(0.7) H28(0.7) C26(0.7) H26A(0.7) H26B(0.7) H26C(0.7)
 C5(0.3) C8(0.3) H8(0.3) C6(0.3) H6(0.3) C9(0.3) H9(0.3) C9A(0.3) H9A(0.3)
 C7(0.3) H7(0.3) C15(0.66667) C16(0.66667) H16(0.66667) C19(0.66667)
 H19(0.66667) C17(0.66667) H17(0.66667) C31A(0.66667) H31A(0.66667)
 C18(0.66667) H18(0.66667) Ag4(0.1) Ag3(0.1) C1A(0.6) C1B(0.6) H1B(0.6)
 C1F(0.6) H1F(0.6) C1E(0.6) H1E(0.6) C1D(0.6) H1D(0.6) C1C(0.6) H1C(0.6)
 O12(0.3) C1G(0.3) H1GA(0.3) H1GB(0.3) H1GC(0.3)
5.a Rotating group with stretchable bonds:
 O10(H10)
5.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C014(H014), C017(H017), C01B(H01B), C01E(H01E), C01I(H01I),
 C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01W(H01W), C022(H022), C025(H025), C026(H026), C027(H027),
 C02A(H02A), C02B(H02B), C02C(H02C), C02F(H02F), C02H(H02H), C21(H21), C25(H25),
  C24(H24), C23(H23), C22(H22), C02L(H02L), C11(H11), C14(H14), C12(H12),
 C31B(H31B), C13(H13), C02R(H02R), C02S(H02S), C02U(H02U), C02V(H02V), C29(H29),
  C27(H27), C30(H30), C9B(H9B), C28(H28), C02X(H02X), C02Y(H02Y), C02Z(H02Z),
 C030(H030), C032(H032), C034(H034), C036(H036), C037(H037), C039(H039),
 C03B(H03D), C03E(H03E), C03G(H03G), C03H(H03H), C03I(H03I), C03M(H03M),
 C03Z(H03Z), C040(H040), C8(H8), C6(H6), C9(H9), C9A(H9A), C7(H7), C16(H16),
 C19(H19), C17(H17), C31A(H31A), C18(H18), C1B(H1B), C1F(H1F), C1E(H1E),
 C1D(H1D), C1C(H1C)
5.c Fitted hexagon refined as free rotating group:
 C20(C21,C25,C24,C23,C22), C10(C11,C14,C12,C31B,C13), C0(C29,C27,C30,C9B,C28),
 C5(C8,C6,C9,C9A,C7), C15(C16,C19,C17,C31A,C18), C1A(C1B,C1F,C1E,C1D,C1C)
5.d Idealised Me refined as rotating group:
 C02P(H02D,H02E,H02G), C031(H03A,H03B,H03C), C26(H26A,H26B,H26C), C03S(H03F,
 H03J,H03K), C1G(H1GA,H1GB,H1GC)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.01056(3) 0.22816(2) 0.37148(2) 0.04153(11) Uani 1 1 d . . . . .
Ir2 Ir 0.85150(3) 0.50340(2) 0.65560(2) 0.04794(12) Uani 1 1 d . . . . .
Ag1 Ag 0.35186(7) 0.34480(2) 0.71058(4) 0.0591(2) Uani 0.9 1 d . . P A 1
Ag2 Ag 0.52240(7) 0.29549(2) 0.71083(4) 0.0655(3) Uani 0.9 1 d . . P A 1
S005 S 0.2609(3) 0.42724(8) 0.74498(16) 0.0750(8) Uani 1 1 d . . . . .
O7 O 0.5969(5) 0.34151(16) 0.6574(3) 0.0520(16) Uani 1 1 d . . . . .
O11 O 1.1759(5) 0.62119(15) 0.6434(3) 0.0578(17) Uani 1 1 d . . . . .
O5 O 0.3235(5) 0.32393(16) 0.6064(3) 0.0559(17) Uani 1 1 d . . . . .
O6 O 0.4201(5) 0.27623(16) 0.6207(3) 0.0570(17) Uani 1 1 d . . . . .
N5 N 0.1287(5) 0.24545(18) 0.4457(3) 0.0406(17) Uani 1 1 d . . . . .
N9 N 0.7505(5) 0.51590(17) 0.5751(4) 0.0439(18) Uani 1 1 d . . . . .
N6 N -0.0783(6) 0.25398(17) 0.4338(4) 0.0442(18) Uani 1 1 d . . . . .
O10 O 1.2000(5) 0.37698(17) 0.5673(4) 0.064(2) Uani 1 1 d . . . . .
H10 H 1.260(15) 0.363(5) 0.587(8) 0.096 Uiso 0.5 1 d R U P . .
N3 N 0.0031(6) 0.27285(19) 0.3193(4) 0.0503(19) Uani 1 1 d . . . . .
N1 N 0.0093(5) 0.18057(19) 0.4109(4) 0.0467(18) Uani 1 1 d . . . . .
O8 O 0.5038(5) 0.37286(16) 0.7179(3) 0.0554(17) Uani 1 1 d . . . . .
N11 N 0.9351(5) 0.46252(19) 0.6210(4) 0.052(2) Uani 1 1 d . . . . .
O3 O -0.3286(5) 0.30502(18) 0.5701(4) 0.0658(19) Uani 1 1 d . . . . .
H3 H -0.351863 0.320330 0.592301 0.099 Uiso 0.5 1 calc R U P . .
C00J C 0.0939(7) 0.2655(2) 0.4910(4) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.3632(5) 0.14356(19) 0.2718(4) 0.072(2) Uani 1 1 d . . . . .
N12 N 0.7555(6) 0.46026(18) 0.6657(4) 0.0487(19) Uani 1 1 d . . . . .
O4 O -0.1725(5) 0.32639(19) 0.6113(4) 0.073(2) Uani 1 1 d . . . . .
N7 N 0.9540(6) 0.4996(2) 0.7385(4) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.0630(6) 0.12590(19) 0.4174(4) 0.0503(19) Uani 1 1 d . . . . .
C4 C 0.9514(7) 0.5423(2) 0.6439(5) 0.047(2) Uani 1 1 d . . . . .
C00Q C -0.1539(7) 0.2463(2) 0.2648(4) 0.046(2) Uani 1 1 d . . . . .
C2 C -0.1148(7) 0.2185(2) 0.3050(4) 0.044(2) Uani 1 1 d . . . . .
N4 N -0.0843(7) 0.30710(19) 0.2441(4) 0.054(2) Uani 1 1 d D . . . .
O9 O 1.0839(6) 0.34582(18) 0.6106(4) 0.080(2) Uani 1 1 d . . . . .
O14 O 0.1727(6) 0.4510(2) 0.7346(4) 0.084(2) Uani 1 1 d . . . . .
F00V F 0.2866(6) 0.4396(2) 0.8684(4) 0.105(2) Uani 1 1 d . . . . .
N8 N 1.0954(7) 0.5184(2) 0.8031(4) 0.066(2) Uani 1 1 d D . . . .
C00X C 1.0203(7) 0.5911(2) 0.5896(5) 0.047(2) Uani 1 1 d . . . . .
H00X H 1.013783 0.606061 0.553627 0.057 Uiso 1 1 calc R U . . .
N10 N 0.6210(6) 0.5476(2) 0.5252(4) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.1147(7) 0.2037(2) 0.3238(4) 0.046(2) Uani 1 1 d . . . . .
O15 O 0.3635(6) 0.44182(19) 0.7447(4) 0.082(2) Uani 1 1 d . . . . .
C011 C 0.1369(7) 0.1684(2) 0.3423(4) 0.046(2) Uani 1 1 d . . . . .
F012 F 0.3440(7) 0.39043(19) 0.8422(4) 0.114(3) Uani 1 1 d . . . . .
C013 C 0.8962(6) 0.4307(2) 0.6263(4) 0.046(2) Uani 1 1 d . . . . .
C014 C 1.1104(7) 0.5741(2) 0.6925(5) 0.049(2) Uani 1 1 d . . . . .
H014 H 1.166093 0.576964 0.727240 0.059 Uiso 1 1 calc R U . . .
C015 C -0.0228(7) 0.2691(2) 0.4840(4) 0.039(2) Uani 1 1 d . . . . .
O2 O -0.4131(6) 0.2163(2) 0.1893(4) 0.087(3) Uani 1 1 d . . . . .
C017 C 0.7562(8) 0.4819(3) 0.4112(6) 0.059(3) Uani 1 1 d . . . . .
H017 H 0.789034 0.465461 0.387216 0.071 Uiso 1 1 calc R U . . .
C018 C 1.1009(7) 0.5961(2) 0.6401(5) 0.046(2) Uani 1 1 d . . . . .
C019 C 0.0718(7) 0.1569(2) 0.3891(4) 0.045(2) Uani 1 1 d . . . . .
C01A C -0.0833(7) 0.2754(3) 0.2736(4) 0.051(2) Uani 1 1 d . . . . .
C01B C 0.9490(7) 0.5645(2) 0.5911(5) 0.050(2) Uani 1 1 d . . . . .
H01B H 0.896297 0.561116 0.554957 0.060 Uiso 1 1 calc R U . . .
C01C C 0.3454(7) 0.2933(2) 0.5937(5) 0.046(2) Uani 1 1 d . . . . .
C01D C 0.5742(7) 0.3692(2) 0.6837(4) 0.045(2) Uani 1 1 d . . . . .
C01E C 0.7877(7) 0.4846(2) 0.4751(5) 0.051(2) Uani 1 1 d . . . . .
H01E H 0.843820 0.470918 0.495992 0.061 Uiso 1 1 calc R U . . .
C01F C 1.0346(7) 0.5471(2) 0.6935(5) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.2408(7) 0.39508(19) 0.7103(4) 0.092(3) Uani 1 1 d . . . . .
C01H C 0.2698(7) 0.2761(2) 0.5418(4) 0.046(2) Uani 1 1 d . . . . .
C01I C -0.1859(7) 0.2560(2) 0.4277(5) 0.048(2) Uani 1 1 d . . . . .
H01I H -0.226645 0.245590 0.391478 0.058 Uiso 1 1 calc R U . . .
C01J C 0.6759(7) 0.5519(2) 0.6472(4) 0.047(2) Uani 1 1 d . . . . .
C01K C 0.6386(7) 0.4009(2) 0.6754(4) 0.046(2) Uani 1 1 d . . . . .
C01L C 0.0565(8) 0.3043(2) 0.3197(5) 0.052(2) Uani 1 1 d . . . . .
C01M C 0.7934(7) 0.4296(2) 0.6506(4) 0.046(2) Uani 1 1 d . . . . .
C01N C 0.7367(7) 0.3995(2) 0.6549(4) 0.048(2) Uani 1 1 d . . . . .
H01N H 0.764889 0.378116 0.643908 0.057 Uiso 1 1 calc R U . . .
C01O C -0.0084(8) 0.1292(3) 0.4612(5) 0.054(2) Uani 1 1 d . . . . .
C01P C 1.0900(7) 0.4373(2) 0.5878(5) 0.049(2) Uani 1 1 d . . . . .
H01P H 1.155641 0.440254 0.572630 0.059 Uiso 1 1 calc R U . . .
C01Q C 0.5990(7) 0.4323(2) 0.6917(5) 0.052(2) Uani 1 1 d . . . . .
H01Q H 0.532656 0.433805 0.706556 0.063 Uiso 1 1 calc R U . . .
C01R C 0.1855(7) 0.2174(2) 0.2857(4) 0.045(2) Uani 1 1 d . . . . .
H01R H 0.176463 0.240524 0.271876 0.054 Uiso 1 1 calc R U . . .
C01S C -0.0687(7) 0.2873(2) 0.5282(5) 0.051(2) Uani 1 1 d . . . . .
H01S H -0.025989 0.299074 0.562039 0.061 Uiso 1 1 calc R U . . .
C01T C -0.1830(7) 0.1898(3) 0.3006(5) 0.054(3) Uani 1 1 d . . . . .
H01T H -0.161699 0.169994 0.325616 0.064 Uiso 1 1 calc R U . . .
C01U C 0.1641(7) 0.2813(2) 0.5379(4) 0.046(2) Uani 1 1 d . . . . .
H01U H 0.138202 0.295997 0.568034 0.055 Uiso 1 1 calc R U . . .
C01V C 0.7361(7) 0.5078(2) 0.5096(5) 0.047(2) Uani 1 1 d . . . . .
C01W C -0.2378(7) 0.2724(2) 0.4717(5) 0.054(2) Uani 1 1 d . . . . .
H01W H -0.312657 0.272605 0.466777 0.064 Uiso 1 1 calc R U . . .
C01X C 1.0320(8) 0.5225(2) 0.7447(5) 0.053(2) Uani 1 1 d . . . . .
C01Y C 0.0011(8) 0.3250(2) 0.2720(5) 0.056(3) Uani 1 1 d . . . . .
C01Z C 0.5410(7) 0.5741(3) 0.5157(5) 0.058(3) Uani 1 1 d . . . . .
O0 O 0.5151(9) 0.5975(3) 0.7516(7) 0.063(3) Uani 0.7 1 d D . P B 2
C021 C -0.1780(7) 0.2886(2) 0.5233(5) 0.050(2) Uani 1 1 d . . . . .
C022 C 0.2345(7) 0.2399(2) 0.4506(5) 0.053(2) Uani 1 1 d . . . . .
H022 H 0.259459 0.225359 0.419883 0.063 Uiso 1 1 calc R U . . .
C023 C 0.6801(6) 0.5400(2) 0.5835(5) 0.046(2) Uani 1 1 d . . . . .
C024 C -0.0414(7) 0.1641(3) 0.4570(5) 0.055(3) Uani 1 1 d . . . . .
C025 C 0.6252(8) 0.5260(3) 0.4130(6) 0.062(3) Uani 1 1 d . . . . .
H025 H 0.571021 0.540291 0.391710 0.075 Uiso 1 1 calc R U . . .
C026 C 0.2189(7) 0.1496(2) 0.3249(4) 0.047(2) Uani 1 1 d . . . . .
H026 H 0.229786 0.126408 0.338340 0.057 Uiso 1 1 calc R U . . .
C027 C 0.6602(7) 0.4618(2) 0.6855(5) 0.058(3) Uani 1 1 d . . . . .
H027 H 0.633429 0.483502 0.695595 0.070 Uiso 1 1 calc R U . . .
C028 C 1.0513(7) 0.4052(2) 0.5969(5) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.7577(7) 0.5372(2) 0.6915(5) 0.052(2) Uani 1 1 d . . . . .
C02A C 0.6768(9) 0.5026(3) 0.3801(6) 0.069(3) Uani 1 1 d . . . . .
H02A H 0.657600 0.500640 0.334966 0.083 Uiso 1 1 calc R U . . .
C02B C 0.5692(8) 0.6069(2) 0.5022(5) 0.062(3) Uani 1 1 d . . . . .
H02B H 0.639594 0.611983 0.496242 0.074 Uiso 1 1 calc R U . . .
C02C C -0.2504(8) 0.2453(3) 0.2250(5) 0.054(2) Uani 1 1 d . . . . .
H02C H -0.272679 0.264276 0.198188 0.064 Uiso 1 1 calc R U . . .
C02D C 0.6562(7) 0.5277(2) 0.4788(5) 0.047(2) Uani 1 1 d . . . . .
C02E C 0.2850(7) 0.1651(3) 0.2874(5) 0.054(3) Uani 1 1 d . . . . .
C02F C 0.3062(7) 0.2542(2) 0.4972(4) 0.048(2) Uani 1 1 d . . . . .
H02F H 0.379338 0.249345 0.499415 0.057 Uiso 1 1 calc R U . . .
C02H C 0.9509(7) 0.4020(2) 0.6151(4) 0.049(2) Uani 1 1 d . . . . .
H02H H 0.921265 0.379921 0.619548 0.059 Uiso 1 1 calc R U . . .
C02I C 1.1123(7) 0.3731(3) 0.5914(5) 0.054(3) Uani 1 1 d . . . . .
F02J F 0.1759(7) 0.3989(2) 0.8376(4) 0.132(3) Uani 1 1 d . . . . .
C20 C 0.108(3) 0.0934(4) 0.4100(15) 0.0684(19) Uani 0.4 1 d G . P C 2
C21 C 0.183(2) 0.0783(5) 0.4562(11) 0.0684(19) Uani 0.4 1 d G . P C 2
H21 H 0.211816 0.090942 0.493242 0.082 Uiso 0.4 1 calc R U P C 2
C25 C 0.2156(15) 0.0448(5) 0.4482(9) 0.0684(19) Uani 0.4 1 d G . P C 2
H25 H 0.266683 0.034486 0.479711 0.082 Uiso 0.4 1 calc R U P C 2
C24 C 0.1735(16) 0.0263(4) 0.3939(10) 0.0684(19) Uani 0.4 1 d G . P C 2
H24 H 0.195824 0.003379 0.388450 0.082 Uiso 0.4 1 calc R U P C 2
C23 C 0.099(2) 0.0414(6) 0.3478(11) 0.0684(19) Uani 0.4 1 d G . P C 2
H23 H 0.070098 0.028728 0.310718 0.082 Uiso 0.4 1 calc R U P C 2
C22 C 0.066(3) 0.0749(6) 0.3558(14) 0.0684(19) Uani 0.4 1 d G . P C 2
H22 H 0.015230 0.085185 0.324247 0.082 Uiso 0.4 1 calc R U P C 2
C02L C 0.5963(9) 0.5741(3) 0.6639(5) 0.070(3) Uani 1 1 d . . . . .
H02L H 0.543173 0.583744 0.632759 0.084 Uiso 1 1 calc R U . . .
C02M C 1.0545(10) 0.4915(3) 0.8341(6) 0.074(3) Uani 1 1 d . . . . .
C02N C 0.6019(10) 0.5808(3) 0.7296(6) 0.082(4) Uani 1 1 d D . . . .
C10 C 1.1874(17) 0.5361(7) 0.8252(14) 0.089(2) Uani 0.3333 1 d DG . P D 2
C11 C 1.288(2) 0.5245(6) 0.8188(14) 0.089(2) Uani 0.3333 1 d G . P D 2
H11 H 1.296790 0.502476 0.800848 0.106 Uiso 0.3333 1 calc R U P D 2
C14 C 1.3753(16) 0.5450(6) 0.8385(13) 0.089(2) Uani 0.3333 1 d G . P D 2
H14 H 1.443923 0.537097 0.834031 0.106 Uiso 0.3333 1 calc R U P D 2
C12 C 1.3622(16) 0.5772(6) 0.8647(12) 0.089(2) Uani 0.3333 1 d G . P D 2
H12 H 1.421947 0.591261 0.878142 0.106 Uiso 0.3333 1 calc R U P D 2
C31B C 1.262(2) 0.5888(5) 0.8712(12) 0.089(2) Uani 0.3333 1 d G . P D 2
H31B H 1.252839 0.610804 0.889067 0.106 Uiso 0.3333 1 calc R U P D 2
C13 C 1.1744(15) 0.5682(7) 0.8514(14) 0.089(2) Uani 0.3333 1 d G . P D 2
H13 H 1.105705 0.576183 0.855884 0.106 Uiso 0.3333 1 calc R U P D 2
C02P C 1.1602(8) 0.6474(3) 0.5978(6) 0.068(3) Uani 1 1 d . . . . .
H02D H 1.155013 0.637583 0.554672 0.101 Uiso 1 1 calc R U . . .
H02E H 1.219818 0.663447 0.604768 0.101 Uiso 1 1 calc R U . . .
H02G H 1.094862 0.659723 0.602048 0.101 Uiso 1 1 calc R U . . .
C02Q C -0.2260(8) 0.3086(2) 0.5730(5) 0.052(2) Uani 1 1 d . . . . .
C02R C -0.0464(8) 0.1061(3) 0.5014(5) 0.068(3) Uani 1 1 d . . . . .
H02R H -0.023372 0.082911 0.503599 0.082 Uiso 1 1 calc R U . . .
C02S C 1.0302(7) 0.4656(2) 0.6014(5) 0.052(2) Uani 1 1 d . . . . .
H02S H 1.057711 0.487905 0.596710 0.062 Uiso 1 1 calc R U . . .
C02T C -0.3118(8) 0.2176(3) 0.2245(5) 0.063(3) Uani 1 1 d . . . . .
C02U C 0.2697(8) 0.1983(3) 0.2669(5) 0.057(3) Uani 1 1 d . . . . .
H02U H 0.315124 0.208428 0.240389 0.068 Uiso 1 1 calc R U . . .
C02V C 0.4373(8) 0.5658(3) 0.5206(6) 0.069(3) Uani 1 1 d . . . . .
H02V H 0.417814 0.542702 0.526816 0.083 Uiso 1 1 calc R U . . .
C0 C -0.1731(10) 0.3173(4) 0.1964(6) 0.079(2) Uani 0.7 1 d DG . P E 2
C29 C -0.1691(8) 0.3127(4) 0.1314(7) 0.079(2) Uani 0.7 1 d G . P E 2
H29 H -0.106054 0.304705 0.117668 0.095 Uiso 0.7 1 calc R U P E 2
C27 C -0.2571(9) 0.3199(3) 0.0865(5) 0.079(2) Uani 0.7 1 d G . P E 2
H27 H -0.254354 0.316749 0.042080 0.095 Uiso 0.7 1 calc R U P E 2
C30 C -0.3493(7) 0.3316(3) 0.1066(4) 0.079(2) Uani 0.7 1 d G . P E 2
H30 H -0.409532 0.336534 0.075957 0.095 Uiso 0.7 1 calc R U P E 2
C9B C -0.3534(8) 0.3362(3) 0.1717(5) 0.079(2) Uani 0.7 1 d G . P E 2
H9B H -0.416412 0.344274 0.185423 0.095 Uiso 0.7 1 calc R U P E 2
C28 C -0.2653(11) 0.3291(3) 0.2166(4) 0.079(2) Uani 0.7 1 d G . P E 2
H28 H -0.268113 0.332230 0.261012 0.095 Uiso 0.7 1 calc R U P E 2
C02X C 0.1501(9) 0.3154(3) 0.3558(6) 0.071(3) Uani 1 1 d . . . . .
H02X H 0.190055 0.300837 0.386403 0.085 Uiso 1 1 calc R U . . .
C02Y C 0.0373(11) 0.3580(3) 0.2621(6) 0.076(4) Uani 1 1 d . . . . .
H02Y H -0.000622 0.372630 0.230720 0.092 Uiso 1 1 calc R U . . .
C02Z C 0.7571(8) 0.5465(3) 0.7558(6) 0.065(3) Uani 1 1 d . . . . .
H02Z H 0.810336 0.537708 0.787807 0.078 Uiso 1 1 calc R U . . .
C030 C 0.3930(9) 0.6255(3) 0.5057(6) 0.077(3) Uani 1 1 d . . . . .
H030 H 0.342448 0.643369 0.504456 0.092 Uiso 1 1 calc R U . . .
C031 C 0.4535(9) 0.1596(3) 0.2536(6) 0.086(4) Uani 1 1 d . . . . .
H03A H 0.433821 0.171614 0.212761 0.128 Uiso 1 1 calc R U . . .
H03B H 0.506967 0.142185 0.248815 0.128 Uiso 1 1 calc R U . . .
H03C H 0.482267 0.176103 0.286766 0.128 Uiso 1 1 calc R U . . .
C032 C 0.3635(8) 0.5913(3) 0.5165(6) 0.075(3) Uani 1 1 d . . . . .
H032 H 0.292529 0.586061 0.520871 0.090 Uiso 1 1 calc R U . . .
C033 C 0.9674(10) 0.4788(3) 0.7923(6) 0.076(3) Uani 1 1 d . . . . .
C034 C 0.4931(10) 0.6327(3) 0.4972(6) 0.087(4) Uani 1 1 d . . . . .
H034 H 0.511761 0.655477 0.487667 0.104 Uiso 1 1 calc R U . . .
C036 C -0.1165(8) 0.1748(3) 0.4953(6) 0.073(3) Uani 1 1 d . . . . .
H036 H -0.141727 0.197790 0.493556 0.088 Uiso 1 1 calc R U . . .
C037 C 0.6806(9) 0.5680(3) 0.7736(6) 0.074(3) Uani 1 1 d . . . . .
H037 H 0.683163 0.574033 0.817491 0.089 Uiso 1 1 calc R U . . .
C039 C 0.1280(11) 0.3688(3) 0.2981(7) 0.086(4) Uani 1 1 d . . . . .
H039 H 0.154022 0.391052 0.290441 0.103 Uiso 1 1 calc R U . . .
C03B C -0.2806(8) 0.1894(3) 0.2608(5) 0.061(3) Uani 1 1 d . . . . .
H03D H -0.324638 0.169677 0.259067 0.073 Uiso 1 1 calc R U . . .
C03E C 1.0913(12) 0.4766(4) 0.8934(6) 0.103(4) Uani 1 1 d . . . . .
H03E H 1.150917 0.484918 0.921275 0.123 Uiso 1 1 calc R U . . .
C03G C 0.1831(10) 0.3491(3) 0.3450(7) 0.079(4) Uani 1 1 d . . . . .
H03G H 0.244174 0.358107 0.370576 0.094 Uiso 1 1 calc R U . . .
C03H C -0.1521(9) 0.1515(3) 0.5349(6) 0.089(4) Uani 1 1 d . . . . .
H03H H -0.201967 0.158679 0.561372 0.106 Uiso 1 1 calc R U . . .
C03I C -0.1190(9) 0.1178(3) 0.5385(6) 0.085(4) Uani 1 1 d . . . . .
H03I H -0.146690 0.102457 0.566868 0.102 Uiso 1 1 calc R U . . .
C03M C 0.9096(10) 0.4503(3) 0.8087(6) 0.087(4) Uani 1 1 d . . . . .
H03M H 0.849365 0.442157 0.780987 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4229(13) 0.6023(5) 0.7090(9) 0.080(5) Uani 0.7 1 d . . P B 2
H26A H 0.435328 0.619216 0.676498 0.120 Uiso 0.7 1 calc R U P B 2
H26B H 0.367309 0.610680 0.732433 0.120 Uiso 0.7 1 calc R U P B 2
H26C H 0.401008 0.580502 0.688087 0.120 Uiso 0.7 1 calc R U P B 2
C03S C -0.4606(11) 0.2497(4) 0.1709(7) 0.123(6) Uani 1 1 d . . . . .
H03F H -0.427303 0.259438 0.135967 0.184 Uiso 1 1 calc R U . . .
H03J H -0.449901 0.265197 0.207925 0.184 Uiso 1 1 calc R U . . .
H03K H -0.536328 0.246774 0.156527 0.184 Uiso 1 1 calc R U . . .
C03U C 0.2679(11) 0.4136(3) 0.8248(7) 0.089(4) Uani 1 1 d . . . . .
C03Z C 1.0304(15) 0.4474(4) 0.9085(8) 0.127(6) Uani 1 1 d . . . . .
H03Z H 1.050265 0.436459 0.948825 0.153 Uiso 1 1 calc R U . . .
C040 C 0.9449(14) 0.4341(5) 0.8680(8) 0.137(7) Uani 1 1 d . . . . .
H040 H 0.909896 0.414234 0.880195 0.165 Uiso 1 1 calc R U . . .
C5 C -0.156(3) 0.3201(11) 0.1945(13) 0.079(2) Uani 0.3 1 d DG . P E 1
C8 C -0.137(2) 0.3118(11) 0.1333(16) 0.079(2) Uani 0.3 1 d G . P E 1
H8 H -0.076697 0.298302 0.128001 0.095 Uiso 0.3 1 calc R U P E 1
C6 C -0.204(2) 0.3231(8) 0.0798(12) 0.079(2) Uani 0.3 1 d G . P E 1
H6 H -0.190938 0.317334 0.037920 0.095 Uiso 0.3 1 calc R U P E 1
C9 C -0.2922(19) 0.3428(7) 0.0875(9) 0.079(2) Uani 0.3 1 d G . P E 1
H9 H -0.338573 0.350481 0.050935 0.095 Uiso 0.3 1 calc R U P E 1
C9A C -0.3120(19) 0.3511(7) 0.1487(11) 0.079(2) Uani 0.3 1 d G . P E 1
H9A H -0.371967 0.364597 0.154031 0.095 Uiso 0.3 1 calc R U P E 1
C7 C -0.244(3) 0.3398(8) 0.2023(9) 0.079(2) Uani 0.3 1 d G . P E 1
H7 H -0.257726 0.345566 0.244113 0.095 Uiso 0.3 1 calc R U P E 1
C15 C 1.1999(8) 0.5332(4) 0.8235(7) 0.089(2) Uani 0.6667 1 d DG . P D 1
C16 C 1.2828(11) 0.5201(3) 0.7950(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H16 H 1.270335 0.502180 0.764345 0.106 Uiso 0.6667 1 calc R U P D 1
C19 C 1.3839(9) 0.5333(3) 0.8116(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H19 H 1.440584 0.524399 0.792139 0.106 Uiso 0.6667 1 calc R U P D 1
C17 C 1.4022(8) 0.5596(3) 0.8565(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H17 H 1.471317 0.568606 0.867754 0.106 Uiso 0.6667 1 calc R U P D 1
C31A C 1.3193(10) 0.5726(3) 0.8849(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H31A H 1.331801 0.590595 0.915576 0.106 Uiso 0.6667 1 calc R U P D 1
C18 C 1.2182(8) 0.5594(3) 0.8684(6) 0.089(2) Uani 0.6667 1 d G . P D 1
H18 H 1.161551 0.568377 0.887784 0.106 Uiso 0.6667 1 calc R U P D 1
Ag4 Ag 0.4254(7) 0.3245(2) 0.7274(4) 0.070(2) Uiso 0.1 1 d D . P A 2
Ag3 Ag 0.5822(8) 0.2869(3) 0.6756(5) 0.090(3) Uiso 0.1 1 d D . P A 2
C1A C 0.1174(16) 0.0948(3) 0.4087(10) 0.0684(19) Uani 0.6 1 d G . P C 1
C1B C 0.2071(14) 0.0877(3) 0.4524(8) 0.0684(19) Uani 0.6 1 d G . P C 1
H1B H 0.232884 0.104108 0.484186 0.082 Uiso 0.6 1 calc R U P C 1
C1F C 0.2590(10) 0.0565(3) 0.4495(6) 0.0684(19) Uani 0.6 1 d G . P C 1
H1F H 0.320306 0.051668 0.479361 0.082 Uiso 0.6 1 calc R U P C 1
C1E C 0.2212(10) 0.0325(3) 0.4030(6) 0.0684(19) Uani 0.6 1 d G . P C 1
H1E H 0.256730 0.011205 0.401053 0.082 Uiso 0.6 1 calc R U P C 1
C1D C 0.1315(12) 0.0396(4) 0.3594(7) 0.0684(19) Uani 0.6 1 d G . P C 1
H1D H 0.105731 0.023182 0.327569 0.082 Uiso 0.6 1 calc R U P C 1
C1C C 0.0796(15) 0.0708(4) 0.3622(9) 0.0684(19) Uani 0.6 1 d G . P C 1
H1C H 0.018307 0.075622 0.332393 0.082 Uiso 0.6 1 calc R U P C 1
O12 O 0.564(3) 0.6099(7) 0.761(2) 0.103(14) Uani 0.3 1 d D . P B 1
C1G C 0.476(5) 0.6248(17) 0.714(3) 0.14(2) Uani 0.3 1 d . U P B 1
H1GA H 0.505591 0.634654 0.677241 0.212 Uiso 0.3 1 calc R U P B 1
H1GB H 0.439760 0.642796 0.734400 0.212 Uiso 0.3 1 calc R U P B 1
H1GC H 0.425852 0.606644 0.698108 0.212 Uiso 0.3 1 calc R U P B 1
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'
Ag Ag -0.8971 1.1015 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ir1 N5 77.4(3) . . ?
N3 Ir1 N5 95.6(3) . . ?
N3 Ir1 N6 86.7(3) . . ?
N1 Ir1 N5 92.1(3) . . ?
N1 Ir1 N6 98.2(3) . . ?
N1 Ir1 N3 171.7(3) . . ?
C2 Ir1 N5 170.6(3) . . ?
C2 Ir1 N6 94.3(3) . . ?
C2 Ir1 N3 79.4(3) . . ?
C2 Ir1 N1 93.4(3) . . ?
C2 Ir1 C1 94.8(3) . . ?
C1 Ir1 N5 93.7(3) . . ?
C1 Ir1 N6 170.8(3) . . ?
C1 Ir1 N3 96.7(3) . . ?
C1 Ir1 N1 79.5(3) . . ?
N9 Ir2 N11 100.7(3) . . ?
N9 Ir2 N12 88.1(3) . . ?
N11 Ir2 N12 76.5(3) . . ?
N7 Ir2 N9 170.3(3) . . ?
N7 Ir2 N11 86.8(3) . . ?
N7 Ir2 N12 99.7(3) . . ?
C4 Ir2 N9 93.2(3) . . ?
C4 Ir2 N11 99.3(3) . . ?
C4 Ir2 N12 175.7(3) . . ?
C4 Ir2 N7 79.5(3) . . ?
C3 Ir2 N9 79.3(4) . . ?
C3 Ir2 N11 171.9(3) . . ?
C3 Ir2 N12 95.5(3) . . ?
C3 Ir2 N7 94.1(4) . . ?
C3 Ir2 C4 88.8(4) . . ?
O5 Ag1 Ag2 77.45(16) . . ?
O5 Ag1 O13 105.8(3) . . ?
O5 Ag1 C01T 121.7(3) . 4_666 ?
O5 Ag1 C03B 101.0(3) . 4_666 ?
O8 Ag1 Ag2 70.99(17) . . ?
O8 Ag1 O5 104.6(2) . . ?
O8 Ag1 O13 96.4(3) . . ?
O8 Ag1 C01T 118.7(3) . 4_666 ?
O8 Ag1 C03B 150.8(3) . 4_666 ?
O13 Ag1 Ag2 167.3(2) . . ?
O13 Ag1 C03B 89.8(3) . 4_666 ?
C01T Ag1 Ag2 81.7(2) 4_666 . ?
C01T Ag1 O13 106.0(3) 4_666 . ?
C01T Ag1 C03B 32.9(3) 4_666 4_666 ?
C03B Ag1 Ag2 101.7(2) 4_666 . ?
O7 Ag2 Ag1 81.69(15) . . ?
O7 Ag2 C1 105.8(3) . 4_666 ?
O7 Ag2 C01R 95.4(3) . 4_666 ?
O6 Ag2 Ag1 82.88(17) . . ?
O6 Ag2 O7 94.4(2) . . ?
O6 Ag2 C1 159.3(3) . 4_666 ?
O6 Ag2 C01R 142.6(3) . 4_666 ?
C1 Ag2 Ag1 104.1(2) 4_666 . ?
C01R Ag2 Ag1 134.3(2) 4_666 . ?
C01R Ag2 C1 32.7(3) 4_666 4_666 ?
O14 S005 O13 113.4(5) . . ?
O14 S005 C03U 105.5(6) . . ?
O15 S005 O14 116.2(5) . . ?
O15 S005 O13 115.7(5) . . ?
O15 S005 C03U 101.9(6) . . ?
O13 S005 C03U 101.6(6) . . ?
C01D O7 Ag2 107.5(5) . . ?
C01D O7 Ag3 136.5(6) . . ?
C018 O11 C02P 117.4(8) . . ?
C01C O5 Ag1 121.5(6) . . ?
C01C O6 Ag2 121.3(6) . . ?
C01C O6 Ag3 136.7(7) . . ?
C00J N5 Ir1 115.3(5) . . ?
C00J N5 C022 117.7(7) . . ?
C022 N5 Ir1 126.9(6) . . ?
C01V N9 Ir2 137.9(6) . . ?
C023 N9 Ir2 114.7(7) . . ?
C023 N9 C01V 107.2(8) . . ?
C015 N6 Ir1 115.7(5) . . ?
C015 N6 C01I 117.7(7) . . ?
C01I N6 Ir1 126.6(6) . . ?
C02I O10 H10 116.3 . . ?
C01A N3 Ir1 114.3(6) . . ?
C01A N3 C01L 106.6(8) . . ?
C01L N3 Ir1 138.9(7) . . ?
C019 N1 Ir1 116.5(6) . . ?
C019 N1 C024 106.4(8) . . ?
C024 N1 Ir1 137.1(6) . . ?
C01D O8 Ag1 127.4(6) . . ?
C01D O8 Ag4 109.9(6) . . ?
C013 N11 Ir2 117.0(6) . . ?
C013 N11 C02S 117.9(8) . . ?
C02S N11 Ir2 124.6(6) . . ?
C02Q O3 H3 109.5 . . ?
N5 C00J C015 114.4(7) . . ?
N5 C00J C01U 120.8(8) . . ?
C01U C00J C015 124.7(8) . . ?
C02E O1 C031 116.4(9) . . ?
C01M N12 Ir2 116.7(5) . . ?
C01M N12 C027 119.0(8) . . ?
C027 N12 Ir2 124.3(6) . . ?
C01X N7 Ir2 114.7(7) . . ?
C01X N7 C033 108.1(9) . . ?
C033 N7 Ir2 137.2(8) . . ?
C019 N2 C01O 108.2(7) . . ?
C019 N2 C20 133.4(15) . . ?
C019 N2 C1A 128.9(11) . . ?
C01O N2 C20 118.4(15) . . ?
C01O N2 C1A 122.9(11) . . ?
C01B C4 Ir2 128.2(7) . . ?
C01F C4 Ir2 116.0(7) . . ?
C01F C4 C01B 115.8(8) . . ?
C2 C00Q C01A 111.3(8) . . ?
C02C C00Q C2 122.8(9) . . ?
C02C C00Q C01A 125.8(9) . . ?
Ir1 C2 Ag4 111.7(4) . 4_565 ?
C00Q C2 Ir1 116.6(6) . . ?
C00Q C2 Ag4 102.4(6) . 4_565 ?
C01T C2 Ir1 128.2(7) . . ?
C01T C2 C00Q 113.9(8) . . ?
C01T C2 Ag4 66.6(5) . 4_565 ?
C01A N4 C0 120.6(10) . . ?
C01A N4 C5 129(2) . . ?
C01Y N4 C01A 108.2(8) . . ?
C01Y N4 C0 130.9(10) . . ?
C01Y N4 C5 123(2) . . ?
C01X N8 C10 127.1(15) . . ?
C01X N8 C15 127.6(10) . . ?
C02M N8 C01X 107.0(9) . . ?
C02M N8 C10 125.7(16) . . ?
C02M N8 C15 123.8(10) . . ?
C018 C00X H00X 119.7 . . ?
C018 C00X C01B 120.6(9) . . ?
C01B C00X H00X 119.7 . . ?
C023 N10 C01Z 124.1(8) . . ?
C02D N10 C01Z 127.1(9) . . ?
C02D N10 C023 108.6(8) . . ?
Ir1 C1 Ag2 102.3(3) . 4_565 ?
C011 C1 Ir1 115.6(7) . . ?
C011 C1 Ag2 108.4(6) . 4_565 ?
C01R C1 Ir1 129.4(7) . . ?
C01R C1 Ag2 72.9(5) . 4_565 ?
C01R C1 C011 113.5(8) . . ?
C1 C011 C019 111.6(8) . . ?
C026 C011 C1 124.3(9) . . ?
C026 C011 C019 123.5(9) . . ?
N11 C013 C01M 114.5(8) . . ?
N11 C013 C02H 122.4(8) . . ?
C02H C013 C01M 122.9(8) . . ?
C018 C014 H014 120.5 . . ?
C018 C014 C01F 119.0(9) . . ?
C01F C014 H014 120.5 . . ?
N6 C015 C00J 116.9(7) . . ?
N6 C015 C01S 122.7(8) . . ?
C01S C015 C00J 120.5(8) . . ?
C02T O2 C03S 115.3(10) . . ?
C01E C017 H017 119.5 . . ?
C01E C017 C02A 120.9(10) . . ?
C02A C017 H017 119.5 . . ?
O11 C018 C00X 125.5(8) . . ?
O11 C018 C014 115.0(8) . . ?
C00X C018 C014 119.4(9) . . ?
N1 C019 N2 111.6(8) . . ?
N1 C019 C011 116.6(8) . . ?
N2 C019 C011 131.8(8) . . ?
N3 C01A C00Q 117.5(9) . . ?
N3 C01A N4 109.8(9) . . ?
N4 C01A C00Q 132.8(9) . . ?
C4 C01B H01B 118.6 . . ?
C00X C01B C4 122.8(9) . . ?
C00X C01B H01B 118.6 . . ?
O5 C01C C01H 115.8(8) . . ?
O6 C01C O5 126.4(9) . . ?
O6 C01C C01H 117.7(8) . . ?
O7 C01D C01K 118.7(8) . . ?
O8 C01D O7 125.8(8) . . ?
O8 C01D C01K 115.5(8) . . ?
C017 C01E H01E 120.7 . . ?
C017 C01E C01V 118.6(9) . . ?
C01V C01E H01E 120.7 . . ?
C4 C01F C014 122.2(8) . . ?
C4 C01F C01X 111.8(8) . . ?
C014 C01F C01X 126.0(9) . . ?
S005 O13 Ag1 129.5(5) . . ?
C01U C01H C01C 120.3(8) . . ?
C01U C01H C02F 118.5(8) . . ?
C02F C01H C01C 121.2(8) . . ?
N6 C01I H01I 118.5 . . ?
N6 C01I C01W 123.0(9) . . ?
C01W C01I H01I 118.5 . . ?
C3 C01J C023 111.2(8) . . ?
C3 C01J C02L 124.8(9) . . ?
C02L C01J C023 124.0(9) . . ?
C01N C01K C01D 122.7(8) . . ?
C01Q C01K C01D 117.7(8) . . ?
C01Q C01K C01N 119.5(8) . . ?
C01Y C01L N3 107.8(9) . . ?
C02X C01L N3 131.0(10) . . ?
C02X C01L C01Y 121.2(9) . . ?
N12 C01M C013 115.1(8) . . ?
N12 C01M C01N 121.7(8) . . ?
C01N C01M C013 123.2(8) . . ?
C01K C01N H01N 120.2 . . ?
C01M C01N C01K 119.6(8) . . ?
C01M C01N H01N 120.2 . . ?
N2 C01O C024 105.4(8) . . ?
C02R C01O N2 132.3(10) . . ?
C02R C01O C024 122.3(10) . . ?
C028 C01P H01P 120.9 . . ?
C028 C01P C02S 118.1(8) . . ?
C02S C01P H01P 120.9 . . ?
C01K C01Q H01Q 121.1 . . ?
C01K C01Q C027 117.9(8) . . ?
C027 C01Q H01Q 121.1 . . ?
Ag2 C01R H01R 86.8 4_565 . ?
Ag2 C01R Ag3 27.7(2) 4_565 4_565 ?
C1 C01R Ag2 74.4(5) . 4_565 ?
C1 C01R H01R 118.5 . . ?
C1 C01R C02U 123.0(9) . . ?
C1 C01R Ag3 101.9(6) . 4_565 ?
C02U C01R Ag2 108.8(6) . 4_565 ?
C02U C01R H01R 118.5 . . ?
C02U C01R Ag3 91.5(6) . 4_565 ?
Ag3 C01R H01R 75.8 4_565 . ?
C015 C01S H01S 120.1 . . ?
C015 C01S C021 119.8(9) . . ?
C021 C01S H01S 120.1 . . ?
Ag1 C01T H01T 85.0 4_565 . ?
C2 C01T Ag1 107.9(6) . 4_565 ?
C2 C01T H01T 118.8 . . ?
C2 C01T Ag4 78.8(6) . 4_565 ?
C03B C01T Ag1 77.1(6) . 4_565 ?
C03B C01T C2 122.4(10) . . ?
C03B C01T H01T 118.8 . . ?
C03B C01T Ag4 99.8(7) . 4_565 ?
Ag4 C01T H01T 91.4 4_565 . ?
C00J C01U H01U 119.5 . . ?
C01H C01U C00J 121.1(8) . . ?
C01H C01U H01U 119.5 . . ?
C01E C01V N9 131.2(9) . . ?
C02D C01V N9 108.7(8) . . ?
C02D C01V C01E 120.1(9) . . ?
C01I C01W H01W 120.8 . . ?
C01I C01W C021 118.3(9) . . ?
C021 C01W H01W 120.8 . . ?
N7 C01X N8 110.3(9) . . ?
N7 C01X C01F 118.0(9) . . ?
N8 C01X C01F 131.6(9) . . ?
N4 C01Y C01L 107.7(8) . . ?
N4 C01Y C02Y 132.5(11) . . ?
C02Y C01Y C01L 119.8(11) . . ?
C02B C01Z N10 119.5(8) . . ?
C02B C01Z C02V 121.1(10) . . ?
C02V C01Z N10 119.4(9) . . ?
C26 O0 C02N 118.9(13) . . ?
C01S C021 C02Q 118.5(9) . . ?
C01W C021 C01S 118.4(9) . . ?
C01W C021 C02Q 123.1(9) . . ?
N5 C022 H022 118.4 . . ?
N5 C022 C02F 123.3(9) . . ?
C02F C022 H022 118.4 . . ?
N9 C023 N10 109.1(8) . . ?
N9 C023 C01J 118.3(9) . . ?
N10 C023 C01J 132.6(8) . . ?
N1 C024 C01O 108.4(8) . . ?
N1 C024 C036 133.5(9) . . ?
C036 C024 C01O 118.0(10) . . ?
C02A C025 H025 121.7 . . ?
C02A C025 C02D 116.7(10) . . ?
C02D C025 H025 121.7 . . ?
C011 C026 H026 120.8 . . ?
C011 C026 C02E 118.3(9) . . ?
C02E C026 H026 120.8 . . ?
N12 C027 C01Q 122.4(8) . . ?
N12 C027 H027 118.8 . . ?
C01Q C027 H027 118.8 . . ?
C01P C028 C02H 119.0(8) . . ?
C01P C028 C02I 123.4(8) . . ?
C02H C028 C02I 117.5(8) . . ?
C01J C3 Ir2 116.3(7) . . ?
C02Z C3 Ir2 128.4(8) . . ?
C02Z C3 C01J 115.1(9) . . ?
C017 C02A H02A 119.2 . . ?
C025 C02A C017 121.6(11) . . ?
C025 C02A H02A 119.2 . . ?
C01Z C02B H02B 120.5 . . ?
C01Z C02B C034 119.1(10) . . ?
C034 C02B H02B 120.5 . . ?
C00Q C02C H02C 120.0 . . ?
C02T C02C C00Q 120.0(10) . . ?
C02T C02C H02C 120.0 . . ?
N10 C02D C025 131.6(9) . . ?
C01V C02D N10 106.4(9) . . ?
C01V C02D C025 122.1(9) . . ?
C026 C02E O1 113.3(9) . . ?
C02U C02E O1 125.1(9) . . ?
C02U C02E C026 121.6(9) . . ?
C01H C02F H02F 120.7 . . ?
C022 C02F C01H 118.5(8) . . ?
C022 C02F H02F 120.7 . . ?
C013 C02H C028 119.5(8) . . ?
C013 C02H H02H 120.2 . . ?
C028 C02H H02H 120.2 . . ?
O10 C02I C028 115.2(9) . . ?
O9 C02I O10 123.1(9) . . ?
O9 C02I C028 121.6(8) . . ?
C21 C20 N2 123.6(19) . . ?
C21 C20 C22 120.0 . . ?
C22 C20 N2 116.1(19) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C25 120.0 . . ?
C25 C21 H21 120.0 . . ?
C21 C25 H25 120.0 . . ?
C24 C25 C21 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C20 C22 H22 120.0 . . ?
C23 C22 C20 120.0 . . ?
C23 C22 H22 120.0 . . ?
C01J C02L H02L 122.4 . . ?
C02N C02L C01J 115.1(10) . . ?
C02N C02L H02L 122.4 . . ?
N8 C02M C033 107.1(10) . . ?
N8 C02M C03E 129.6(13) . . ?
C03E C02M C033 123.2(11) . . ?
C02L C02N O0 118.6(12) . . ?
C02L C02N O12 130(2) . . ?
C037 C02N O0 118.8(12) . . ?
C037 C02N C02L 122.1(10) . . ?
C037 C02N O12 104(2) . . ?
N8 C10 C11 124(2) . . ?
N8 C10 C13 116(2) . . ?
C11 C10 C13 120.0 . . ?
C10 C11 H11 120.0 . . ?
C14 C11 C10 120.0 . . ?
C14 C11 H11 120.0 . . ?
C11 C14 H14 120.0 . . ?
C11 C14 C12 120.0 . . ?
C12 C14 H14 120.0 . . ?
C14 C12 H12 120.0 . . ?
C14 C12 C31B 120.0 . . ?
C31B C12 H12 120.0 . . ?
C12 C31B H31B 120.0 . . ?
C13 C31B C12 120.0 . . ?
C13 C31B H31B 120.0 . . ?
C10 C13 H13 120.0 . . ?
C31B C13 C10 120.0 . . ?
C31B C13 H13 120.0 . . ?
O11 C02P H02D 109.5 . . ?
O11 C02P H02E 109.5 . . ?
O11 C02P H02G 109.5 . . ?
H02D C02P H02E 109.5 . . ?
H02D C02P H02G 109.5 . . ?
H02E C02P H02G 109.5 . . ?
O3 C02Q C021 114.9(9) . . ?
O4 C02Q O3 124.1(9) . . ?
O4 C02Q C021 121.0(9) . . ?
C01O C02R H02R 121.2 . . ?
C01O C02R C03I 117.6(10) . . ?
C03I C02R H02R 121.2 . . ?
N11 C02S C01P 122.8(8) . . ?
N11 C02S H02S 118.6 . . ?
C01P C02S H02S 118.6 . . ?
C02C C02T O2 122.1(11) . . ?
C02C C02T C03B 121.5(10) . . ?
C03B C02T O2 116.3(11) . . ?
C01R C02U H02U 120.4 . . ?
C02E C02U C01R 119.2(9) . . ?
C02E C02U H02U 120.4 . . ?
C01Z C02V H02V 120.3 . . ?
C032 C02V C01Z 119.3(10) . . ?
C032 C02V H02V 120.3 . . ?
C29 C0 N4 120.3(10) . . ?
C29 C0 C28 120.0 . . ?
C28 C0 N4 119.5(10) . . ?
C0 C29 H29 120.0 . . ?
C27 C29 C0 120.0 . . ?
C27 C29 H29 120.0 . . ?
C29 C27 H27 120.0 . . ?
C29 C27 C30 120.0 . . ?
C30 C27 H27 120.0 . . ?
C27 C30 H30 120.0 . . ?
C9B C30 C27 120.0 . . ?
C9B C30 H30 120.0 . . ?
C30 C9B H9B 120.0 . . ?
C28 C9B C30 120.0 . . ?
C28 C9B H9B 120.0 . . ?
C0 C28 H28 120.0 . . ?
C9B C28 C0 120.0 . . ?
C9B C28 H28 120.0 . . ?
C01L C02X H02X 121.4 . . ?
C01L C02X C03G 117.2(11) . . ?
C03G C02X H02X 121.4 . . ?
C01Y C02Y H02Y 120.7 . . ?
C039 C02Y C01Y 118.6(12) . . ?
C039 C02Y H02Y 120.7 . . ?
C3 C02Z H02Z 119.3 . . ?
C037 C02Z C3 121.5(11) . . ?
C037 C02Z H02Z 119.3 . . ?
C032 C030 H030 120.0 . . ?
C034 C030 H030 120.0 . . ?
C034 C030 C032 120.0(11) . . ?
O1 C031 H03A 109.5 . . ?
O1 C031 H03B 109.5 . . ?
O1 C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02V C032 C030 119.8(10) . . ?
C02V C032 H032 120.1 . . ?
C030 C032 H032 120.1 . . ?
N7 C033 C02M 107.4(9) . . ?
N7 C033 C03M 131.1(12) . . ?
C02M C033 C03M 121.4(11) . . ?
C02B C034 H034 119.7 . . ?
C030 C034 C02B 120.5(10) . . ?
C030 C034 H034 119.7 . . ?
C024 C036 H036 120.9 . . ?
C03H C036 C024 118.2(11) . . ?
C03H C036 H036 120.9 . . ?
C02N C037 C02Z 121.4(11) . . ?
C02N C037 H037 119.3 . . ?
C02Z C037 H037 119.3 . . ?
C02Y C039 H039 118.7 . . ?
C02Y C039 C03G 122.5(11) . . ?
C03G C039 H039 118.7 . . ?
Ag1 C03B H03D 89.4 4_565 . ?
C01T C03B Ag1 70.0(5) . 4_565 ?
C01T C03B H03D 120.4 . . ?
C02T C03B Ag1 110.6(7) . 4_565 ?
C02T C03B C01T 119.3(10) . . ?
C02T C03B H03D 120.4 . . ?
C02M C03E H03E 123.1 . . ?
C02M C03E C03Z 113.8(14) . . ?
C03Z C03E H03E 123.1 . . ?
C02X C03G H03G 119.8 . . ?
C039 C03G C02X 120.5(12) . . ?
C039 C03G H03G 119.8 . . ?
C036 C03H H03H 118.5 . . ?
C036 C03H C03I 123.0(12) . . ?
C03I C03H H03H 118.5 . . ?
C02R C03I H03I 119.6 . . ?
C03H C03I C02R 120.8(11) . . ?
C03H C03I H03I 119.6 . . ?
C033 C03M H03M 121.4 . . ?
C033 C03M C040 117.2(13) . . ?
C040 C03M H03M 121.4 . . ?
O0 C26 H26A 109.5 . . ?
O0 C26 H26B 109.5 . . ?
O0 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C03S H03F 109.5 . . ?
O2 C03S H03J 109.5 . . ?
O2 C03S H03K 109.5 . . ?
H03F C03S H03J 109.5 . . ?
H03F C03S H03K 109.5 . . ?
H03J C03S H03K 109.5 . . ?
F00V C03U S005 113.5(9) . . ?
F00V C03U F02J 104.3(12) . . ?
F012 C03U S005 113.5(11) . . ?
F012 C03U F00V 105.6(10) . . ?
F012 C03U F02J 106.1(11) . . ?
F02J C03U S005 113.0(9) . . ?
C03E C03Z H03Z 117.9 . . ?
C040 C03Z C03E 124.2(14) . . ?
C040 C03Z H03Z 117.9 . . ?
C03M C040 H040 120.0 . . ?
C03Z C040 C03M 120.1(14) . . ?
C03Z C040 H040 120.0 . . ?
N4 C5 C8 115(2) . . ?
N4 C5 C7 125(2) . . ?
C8 C5 C7 120.0 . . ?
C5 C8 H8 120.0 . . ?
C6 C8 C5 120.0 . . ?
C6 C8 H8 120.0 . . ?
C8 C6 H6 120.0 . . ?
C8 C6 C9 120.0 . . ?
C9 C6 H6 120.0 . . ?
C6 C9 H9 120.0 . . ?
C9A C9 C6 120.0 . . ?
C9A C9 H9 120.0 . . ?
C9 C9A H9A 120.0 . . ?
C9 C9A C7 120.0 . . ?
C7 C9A H9A 120.0 . . ?
C5 C7 H7 120.0 . . ?
C9A C7 C5 120.0 . . ?
C9A C7 H7 120.0 . . ?
C16 C15 N8 117.1(10) . . ?
C16 C15 C18 120.0 . . ?
C18 C15 N8 122.9(10) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C19 120.0 . . ?
C19 C16 H16 120.0 . . ?
C16 C19 H19 120.0 . . ?
C16 C19 C17 120.0 . . ?
C17 C19 H19 120.0 . . ?
C19 C17 H17 120.0 . . ?
C19 C17 C31A 120.0 . . ?
C31A C17 H17 120.0 . . ?
C17 C31A H31A 120.0 . . ?
C18 C31A C17 120.0 . . ?
C18 C31A H31A 120.0 . . ?
C15 C18 H18 120.0 . . ?
C31A C18 C15 120.0 . . ?
C31A C18 H18 120.0 . . ?
O8 Ag4 C2 143.7(5) . 4_666 ?
O8 Ag4 C01T 127.6(5) . 4_666 ?
O8 Ag4 Ag3 92.9(4) . . ?
C2 Ag4 Ag3 97.7(4) 4_666 . ?
C01T Ag4 C2 34.5(3) 4_666 4_666 ?
C01T Ag4 Ag3 132.0(5) 4_666 . ?
O7 Ag3 O6 100.7(5) . . ?
O7 Ag3 C01R 100.4(5) . 4_666 ?
O7 Ag3 Ag4 69.3(3) . . ?
O6 Ag3 C01R 141.5(6) . 4_666 ?
O6 Ag3 Ag4 69.0(3) . . ?
C01R Ag3 Ag4 89.2(4) 4_666 . ?
C1B C1A N2 117.2(13) . . ?
C1B C1A C1C 120.0 . . ?
C1C C1A N2 122.6(13) . . ?
C1A C1B H1B 120.0 . . ?
C1F C1B C1A 120.0 . . ?
C1F C1B H1B 120.0 . . ?
C1B C1F H1F 120.0 . . ?
C1E C1F C1B 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1A C1C H1C 120.0 . . ?
C1D C1C C1A 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C02N O12 C1G 105(4) . . ?
O12 C1G H1GA 109.5 . . ?
O12 C1G H1GB 109.5 . . ?
O12 C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N5 2.120(7) . ?
Ir1 N6 2.115(7) . ?
Ir1 N3 2.054(8) . ?
Ir1 N1 2.033(7) . ?
Ir1 C2 2.005(9) . ?
Ir1 C1 2.024(9) . ?
Ir2 N9 2.035(8) . ?
Ir2 N11 2.108(8) . ?
Ir2 N12 2.112(7) . ?
Ir2 N7 2.030(9) . ?
Ir2 C4 2.021(9) . ?
Ir2 C3 2.006(10) . ?
Ag1 Ag2 2.9095(14) . ?
Ag1 O5 2.318(6) . ?
Ag1 O8 2.218(6) . ?
Ag1 O13 2.422(8) . ?
Ag1 C01T 2.421(9) 4_666 ?
Ag1 C03B 2.510(10) 4_666 ?
Ag2 O7 2.389(6) . ?
Ag2 O6 2.270(6) . ?
Ag2 C1 2.496(9) 4_666 ?
Ag2 C01R 2.477(9) 4_666 ?
S005 O14 1.452(7) . ?
S005 O15 1.433(8) . ?
S005 O13 1.454(8) . ?
S005 C03U 1.754(14) . ?
O7 C01D 1.267(10) . ?
O7 Ag3 2.176(12) . ?
O11 C018 1.364(10) . ?
O11 C02P 1.398(11) . ?
O5 C01C 1.262(10) . ?
O6 C01C 1.235(10) . ?
O6 Ag3 2.262(12) . ?
N5 C00J 1.360(10) . ?
N5 C022 1.361(10) . ?
N9 C01V 1.400(12) . ?
N9 C023 1.333(10) . ?
N6 C015 1.323(10) . ?
N6 C01I 1.369(11) . ?
O10 H10 1.0(2) . ?
O10 C02I 1.308(10) . ?
N3 C01A 1.359(12) . ?
N3 C01L 1.403(11) . ?
N1 C019 1.346(10) . ?
N1 C024 1.402(12) . ?
O8 C01D 1.242(10) . ?
O8 Ag4 2.159(11) . ?
N11 C013 1.348(11) . ?
N11 C02S 1.349(11) . ?
O3 H3 0.8400 . ?
O3 C02Q 1.314(11) . ?
C00J C015 1.487(11) . ?
C00J C01U 1.379(12) . ?
O1 C02E 1.384(11) . ?
O1 C031 1.417(12) . ?
N12 C01M 1.347(11) . ?
N12 C027 1.349(11) . ?
O4 C02Q 1.200(11) . ?
N7 C01X 1.330(12) . ?
N7 C033 1.383(13) . ?
N2 C019 1.358(11) . ?
N2 C01O 1.398(11) . ?
N2 C20 1.412(17) . ?
N2 C1A 1.423(13) . ?
C4 C01B 1.406(12) . ?
C4 C01F 1.392(13) . ?
C00Q C2 1.421(12) . ?
C00Q C01A 1.447(13) . ?
C00Q C02C 1.388(12) . ?
C2 C01T 1.415(12) . ?
C2 Ag4 2.447(12) 4_565 ?
N4 C01A 1.381(12) . ?
N4 C01Y 1.357(12) . ?
N4 C0 1.459(10) . ?
N4 C5 1.386(15) . ?
O9 C02I 1.213(11) . ?
F00V C03U 1.366(14) . ?
N8 C01X 1.380(12) . ?
N8 C02M 1.380(13) . ?
N8 C10 1.385(15) . ?
N8 C15 1.463(11) . ?
C00X H00X 0.9500 . ?
C00X C018 1.382(12) . ?
C00X C01B 1.387(12) . ?
N10 C01Z 1.449(12) . ?
N10 C023 1.375(12) . ?
N10 C02D 1.374(11) . ?
C1 C011 1.446(12) . ?
C1 C01R 1.401(12) . ?
C011 C019 1.453(12) . ?
C011 C026 1.376(11) . ?
F012 C03U 1.339(14) . ?
C013 C01M 1.482(11) . ?
C013 C02H 1.360(12) . ?
C014 H014 0.9500 . ?
C014 C018 1.390(12) . ?
C014 C01F 1.435(12) . ?
C015 C01S 1.371(12) . ?
O2 C02T 1.397(11) . ?
O2 C03S 1.463(15) . ?
C017 H017 0.9500 . ?
C017 C01E 1.351(14) . ?
C017 C02A 1.388(15) . ?
C01B H01B 0.9500 . ?
C01C C01H 1.507(13) . ?
C01D C01K 1.509(12) . ?
C01E H01E 0.9500 . ?
C01E C01V 1.387(13) . ?
C01F C01X 1.448(13) . ?
C01H C01U 1.361(12) . ?
C01H C02F 1.400(12) . ?
C01I H01I 0.9500 . ?
C01I C01W 1.373(12) . ?
C01J C023 1.428(13) . ?
C01J C3 1.417(13) . ?
C01J C02L 1.421(13) . ?
C01K C01N 1.389(12) . ?
C01K C01Q 1.387(12) . ?
C01L C01Y 1.399(13) . ?
C01L C02X 1.391(14) . ?
C01M C01N 1.388(12) . ?
C01N H01N 0.9500 . ?
C01O C024 1.424(13) . ?
C01O C02R 1.374(13) . ?
C01P H01P 0.9500 . ?
C01P C028 1.371(12) . ?
C01P C02S 1.395(12) . ?
C01Q H01Q 0.9500 . ?
C01Q C027 1.410(12) . ?
C01R H01R 0.9500 . ?
C01R C02U 1.413(12) . ?
C01R Ag3 2.501(14) 4_565 ?
C01S H01S 0.9500 . ?
C01S C021 1.390(12) . ?
C01T H01T 0.9500 . ?
C01T C03B 1.400(13) . ?
C01T Ag4 2.290(12) 4_565 ?
C01U H01U 0.9500 . ?
C01V C02D 1.369(13) . ?
C01W H01W 0.9500 . ?
C01W C021 1.388(13) . ?
C01Y C02Y 1.392(14) . ?
C01Z C02B 1.370(13) . ?
C01Z C02V 1.386(13) . ?
O0 C02N 1.423(14) . ?
O0 C26 1.39(2) . ?
C021 C02Q 1.506(13) . ?
C022 H022 0.9500 . ?
C022 C02F 1.361(12) . ?
C024 C036 1.407(13) . ?
C025 H025 0.9500 . ?
C025 C02A 1.370(14) . ?
C025 C02D 1.386(14) . ?
C026 H026 0.9500 . ?
C026 C02E 1.381(13) . ?
C027 H027 0.9500 . ?
C028 C02H 1.401(12) . ?
C028 C02I 1.486(12) . ?
C3 C02Z 1.402(14) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C034 1.393(15) . ?
C02C H02C 0.9500 . ?
C02C C02T 1.336(14) . ?
C02E C02U 1.368(13) . ?
C02F H02F 0.9500 . ?
C02H H02H 0.9500 . ?
F02J C03U 1.371(15) . ?
C20 C21 1.3900 . ?
C20 C22 1.3900 . ?
C21 H21 0.9500 . ?
C21 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C02N 1.400(16) . ?
C02M C033 1.404(16) . ?
C02M C03E 1.396(16) . ?
C02N C037 1.359(15) . ?
C02N O12 1.44(2) . ?
C10 C11 1.3900 . ?
C10 C13 1.3900 . ?
C11 H11 0.9500 . ?
C11 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C13 1.3900 . ?
C13 H13 0.9500 . ?
C02P H02D 0.9800 . ?
C02P H02E 0.9800 . ?
C02P H02G 0.9800 . ?
C02R H02R 0.9500 . ?
C02R C03I 1.378(15) . ?
C02S H02S 0.9500 . ?
C02T C03B 1.364(15) . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C032 1.365(14) . ?
C0 C29 1.3900 . ?
C0 C28 1.3900 . ?
C29 H29 0.9500 . ?
C29 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C28 1.3900 . ?
C28 H28 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C03G 1.408(14) . ?
C02Y H02Y 0.9500 . ?
C02Y C039 1.359(17) . ?
C02Z H02Z 0.9500 . ?
C02Z C037 1.384(14) . ?
C030 H030 0.9500 . ?
C030 C032 1.411(15) . ?
C030 C034 1.351(15) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H032 0.9500 . ?
C033 C03M 1.409(14) . ?
C034 H034 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03H 1.358(15) . ?
C037 H037 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03G 1.364(17) . ?
C03B H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03E C03Z 1.442(18) . ?
C03G H03G 0.9500 . ?
C03H H03H 0.9500 . ?
C03H C03I 1.378(16) . ?
C03I H03I 0.9500 . ?
C03M H03M 0.9500 . ?
C03M C040 1.413(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C03S H03F 0.9800 . ?
C03S H03J 0.9800 . ?
C03S H03K 0.9800 . ?
C03Z H03Z 0.9500 . ?
C03Z C040 1.38(2) . ?
C040 H040 0.9500 . ?
C5 C8 1.3900 . ?
C5 C7 1.3900 . ?
C8 H8 0.9500 . ?
C8 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C7 1.3900 . ?
C7 H7 0.9500 . ?
C15 C16 1.3900 . ?
C15 C18 1.3900 . ?
C16 H16 0.9500 . ?
C16 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C18 1.3900 . ?
C18 H18 0.9500 . ?
Ag4 Ag3 2.832(9) . ?
C1A C1B 1.3900 . ?
C1A C1C 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1F 1.3900 . ?
C1F H1F 0.9500 . ?
C1F C1E 1.3900 . ?
C1E H1E 0.9500 . ?
C1E C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1C 1.3900 . ?
C1C H1C 0.9500 . ?
O12 C1G 1.52(7) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N5 C00J C015 5.6(9) . . . . ?
Ir1 N5 C00J C01U -173.2(6) . . . . ?
Ir1 N5 C022 C02F 174.7(7) . . . . ?
Ir1 N6 C015 C00J -1.1(9) . . . . ?
Ir1 N6 C015 C01S 178.9(7) . . . . ?
Ir1 N6 C01I C01W 177.8(7) . . . . ?
Ir1 N3 C01A C00Q -3.7(10) . . . . ?
Ir1 N3 C01A N4 176.3(5) . . . . ?
Ir1 N3 C01L C01Y -174.3(7) . . . . ?
Ir1 N3 C01L C02X 8.9(16) . . . . ?
Ir1 N1 C019 N2 -178.5(6) . . . . ?
Ir1 N1 C019 C011 3.0(10) . . . . ?
Ir1 N1 C024 C01O 178.4(7) . . . . ?
Ir1 N1 C024 C036 1.1(17) . . . . ?
Ir1 C2 C01T Ag1 -108.7(7) . . . 4_565 ?
Ir1 C2 C01T C03B 165.4(7) . . . . ?
Ir1 C2 C01T Ag4 -99.9(7) . . . 4_565 ?
Ir1 C1 C011 C019 4.5(10) . . . . ?
Ir1 C1 C011 C026 -167.1(7) . . . . ?
Ir1 C1 C01R Ag2 -92.0(7) . . . 4_565 ?
Ir1 C1 C01R C02U 165.4(7) . . . . ?
Ir1 C1 C01R Ag3 -94.8(8) . . . 4_565 ?
Ir2 N9 C01V C01E 5.0(15) . . . . ?
Ir2 N9 C01V C02D -174.8(6) . . . . ?
Ir2 N9 C023 N10 176.5(5) . . . . ?
Ir2 N9 C023 C01J -5.7(10) . . . . ?
Ir2 N11 C013 C01M 5.5(11) . . . . ?
Ir2 N11 C013 C02H -169.7(7) . . . . ?
Ir2 N11 C02S C01P 170.3(7) . . . . ?
Ir2 N12 C01M C013 -2.4(11) . . . . ?
Ir2 N12 C01M C01N -179.5(7) . . . . ?
Ir2 N12 C027 C01Q -179.8(7) . . . . ?
Ir2 N7 C01X N8 178.3(6) . . . . ?
Ir2 N7 C01X C01F 0.5(11) . . . . ?
Ir2 N7 C033 C02M -177.6(8) . . . . ?
Ir2 N7 C033 C03M 1(2) . . . . ?
Ir2 C4 C01B C00X 177.7(7) . . . . ?
Ir2 C4 C01F C014 -178.5(6) . . . . ?
Ir2 C4 C01F C01X -0.1(10) . . . . ?
Ir2 C3 C02Z C037 -173.9(8) . . . . ?
Ag1 O5 C01C O6 -35.4(12) . . . . ?
Ag1 O5 C01C C01H 142.7(6) . . . . ?
Ag1 O8 C01D O7 -31.5(13) . . . . ?
Ag1 O8 C01D C01K 150.3(6) . . . . ?
Ag1 C01T C03B C02T -103.0(9) 4_565 . . . ?
Ag2 O7 C01D O8 -17.8(11) . . . . ?
Ag2 O7 C01D C01K 160.3(6) . . . . ?
Ag2 O6 C01C O5 9.0(13) . . . . ?
Ag2 O6 C01C C01H -169.0(6) . . . . ?
Ag2 C1 C011 C019 -109.5(7) 4_565 . . . ?
Ag2 C1 C011 C026 78.9(9) 4_565 . . . ?
Ag2 C1 C01R C02U -102.6(9) 4_565 . . . ?
Ag2 C01R C02U C02E -84.4(10) 4_565 . . . ?
O7 C01D C01K C01N -17.1(14) . . . . ?
O7 C01D C01K C01Q 165.8(9) . . . . ?
O5 C01C C01H C01U -39.8(12) . . . . ?
O5 C01C C01H C02F 141.1(9) . . . . ?
O6 C01C C01H C01U 138.4(9) . . . . ?
O6 C01C C01H C02F -40.7(13) . . . . ?
N5 C00J C015 N6 -3.0(11) . . . . ?
N5 C00J C015 C01S 177.0(8) . . . . ?
N5 C00J C01U C01H -2.7(13) . . . . ?
N5 C022 C02F C01H -1.1(14) . . . . ?
N9 C01V C02D N10 -0.6(10) . . . . ?
N9 C01V C02D C025 178.5(8) . . . . ?
N6 C015 C01S C021 4.1(14) . . . . ?
N6 C01I C01W C021 2.3(14) . . . . ?
N3 C01L C01Y N4 1.0(10) . . . . ?
N3 C01L C01Y C02Y 179.8(8) . . . . ?
N3 C01L C02X C03G -179.6(10) . . . . ?
N1 C024 C036 C03H 178.2(11) . . . . ?
O8 C01D C01K C01N 161.3(9) . . . . ?
O8 C01D C01K C01Q -15.8(12) . . . . ?
N11 C013 C01M N12 -2.0(12) . . . . ?
N11 C013 C01M C01N 175.1(9) . . . . ?
N11 C013 C02H C028 -0.4(15) . . . . ?
C00J N5 C022 C02F -1.9(13) . . . . ?
C00J C015 C01S C021 -175.9(8) . . . . ?
O1 C02E C02U C01R 179.1(9) . . . . ?
N12 C01M C01N C01K -0.1(14) . . . . ?
N7 C033 C03M C040 179.4(14) . . . . ?
N2 C01O C024 N1 0.7(10) . . . . ?
N2 C01O C024 C036 178.6(9) . . . . ?
N2 C01O C02R C03I -178.9(11) . . . . ?
N2 C20 C21 C25 173(3) . . . . ?
N2 C20 C22 C23 -174(2) . . . . ?
N2 C1A C1B C1F 175.1(16) . . . . ?
N2 C1A C1C C1D -174.8(17) . . . . ?
C4 C01F C01X N7 -0.3(12) . . . . ?
C4 C01F C01X N8 -177.5(10) . . . . ?
C00Q C2 C01T Ag1 84.9(8) . . . 4_565 ?
C00Q C2 C01T C03B -0.9(13) . . . . ?
C00Q C2 C01T Ag4 93.7(8) . . . 4_565 ?
C00Q C02C C02T O2 174.8(8) . . . . ?
C00Q C02C C02T C03B -2.3(15) . . . . ?
C2 C00Q C01A N3 -3.4(11) . . . . ?
C2 C00Q C01A N4 176.6(9) . . . . ?
C2 C00Q C02C C02T 1.5(14) . . . . ?
C2 C01T C03B Ag1 103.2(9) . . . 4_565 ?
C2 C01T C03B C02T 0.2(15) . . . . ?
N4 C01Y C02Y C039 -179.7(11) . . . . ?
N4 C0 C29 C27 174.7(14) . . . . ?
N4 C0 C28 C9B -174.7(14) . . . . ?
N4 C5 C8 C6 179(3) . . . . ?
N4 C5 C7 C9A -179(4) . . . . ?
O14 S005 O13 Ag1 -177.4(6) . . . . ?
O14 S005 C03U F00V -61.4(11) . . . . ?
O14 S005 C03U F012 178.0(9) . . . . ?
O14 S005 C03U F02J 57.1(11) . . . . ?
N8 C02M C033 N7 -3.3(13) . . . . ?
N8 C02M C033 C03M 177.9(11) . . . . ?
N8 C02M C03E C03Z -176.7(13) . . . . ?
N8 C10 C11 C14 176(3) . . . . ?
N8 C10 C13 C31B -176(2) . . . . ?
N8 C15 C16 C19 179.2(13) . . . . ?
N8 C15 C18 C31A -179.1(13) . . . . ?
N10 C01Z C02B C034 -176.0(10) . . . . ?
N10 C01Z C02V C032 175.1(10) . . . . ?
C1 C011 C019 N1 -4.8(11) . . . . ?
C1 C011 C019 N2 177.1(9) . . . . ?
C1 C011 C026 C02E 0.1(14) . . . . ?
C1 C01R C02U C02E -1.2(15) . . . . ?
O15 S005 O13 Ag1 44.7(9) . . . . ?
O15 S005 C03U F00V 60.4(11) . . . . ?
O15 S005 C03U F012 -60.2(10) . . . . ?
O15 S005 C03U F02J 178.9(9) . . . . ?
C011 C1 C01R Ag2 103.1(7) . . . 4_565 ?
C011 C1 C01R C02U 0.5(13) . . . . ?
C011 C1 C01R Ag3 100.3(8) . . . 4_565 ?
C011 C026 C02E O1 -178.8(8) . . . . ?
C011 C026 C02E C02U -0.8(14) . . . . ?
C013 N11 C02S C01P -1.3(14) . . . . ?
C013 C01M C01N C01K -177.0(9) . . . . ?
C014 C01F C01X N7 178.1(8) . . . . ?
C014 C01F C01X N8 0.8(16) . . . . ?
C015 N6 C01I C01W -1.1(13) . . . . ?
C015 C00J C01U C01H 178.6(8) . . . . ?
C015 C01S C021 C01W -2.8(13) . . . . ?
C015 C01S C021 C02Q 179.4(8) . . . . ?
O2 C02T C03B Ag1 106.3(8) . . . 4_565 ?
O2 C02T C03B C01T -175.7(8) . . . . ?
C017 C01E C01V N9 179.4(9) . . . . ?
C017 C01E C01V C02D -0.8(13) . . . . ?
C018 C00X C01B C4 2.6(14) . . . . ?
C018 C014 C01F C4 -0.6(13) . . . . ?
C018 C014 C01F C01X -178.7(8) . . . . ?
C019 N1 C024 C01O -1.1(10) . . . . ?
C019 N1 C024 C036 -178.5(11) . . . . ?
C019 N2 C01O C024 -0.1(10) . . . . ?
C019 N2 C01O C02R 179.1(11) . . . . ?
C019 N2 C20 C21 110(2) . . . . ?
C019 N2 C20 C22 -76(2) . . . . ?
C019 N2 C1A C1B 95.6(14) . . . . ?
C019 N2 C1A C1C -89.5(14) . . . . ?
C019 C011 C026 C02E -170.5(8) . . . . ?
C01A N3 C01L C01Y -1.6(10) . . . . ?
C01A N3 C01L C02X -178.5(10) . . . . ?
C01A C00Q C2 Ir1 9.3(10) . . . . ?
C01A C00Q C2 C01T 177.3(8) . . . . ?
C01A C00Q C2 Ag4 -113.0(7) . . . 4_565 ?
C01A C00Q C02C C02T -175.3(9) . . . . ?
C01A N4 C01Y C01L -0.1(10) . . . . ?
C01A N4 C01Y C02Y -178.7(10) . . . . ?
C01A N4 C0 C29 -95.5(10) . . . . ?
C01A N4 C0 C28 79.2(12) . . . . ?
C01A N4 C5 C8 -86(2) . . . . ?
C01A N4 C5 C7 93(3) . . . . ?
C01B C4 C01F C014 3.2(13) . . . . ?
C01B C4 C01F C01X -178.4(8) . . . . ?
C01B C00X C018 O11 179.2(8) . . . . ?
C01B C00X C018 C014 0.3(13) . . . . ?
C01C C01H C01U C00J -179.5(8) . . . . ?
C01C C01H C02F C022 -178.7(8) . . . . ?
C01D C01K C01N C01M -177.6(8) . . . . ?
C01D C01K C01Q C027 178.4(9) . . . . ?
C01E C017 C02A C025 -1.8(15) . . . . ?
C01E C01V C02D N10 179.6(8) . . . . ?
C01E C01V C02D C025 -1.3(14) . . . . ?
C01F C4 C01B C00X -4.2(13) . . . . ?
C01F C014 C018 O11 179.7(7) . . . . ?
C01F C014 C018 C00X -1.2(13) . . . . ?
O13 S005 C03U F00V -179.9(9) . . . . ?
O13 S005 C03U F012 59.5(10) . . . . ?
O13 S005 C03U F02J -61.4(11) . . . . ?
C01I N6 C015 C00J 177.8(7) . . . . ?
C01I N6 C015 C01S -2.2(12) . . . . ?
C01I C01W C021 C01S -0.3(14) . . . . ?
C01I C01W C021 C02Q 177.4(9) . . . . ?
C01J C3 C02Z C037 0.8(14) . . . . ?
C01J C02L C02N O0 -168.7(11) . . . . ?
C01J C02L C02N C037 2.6(18) . . . . ?
C01J C02L C02N O12 154(2) . . . . ?
C01K C01Q C027 N12 -1.3(15) . . . . ?
C01L N3 C01A C00Q -178.4(8) . . . . ?
C01L N3 C01A N4 1.6(10) . . . . ?
C01L C01Y C02Y C039 1.9(15) . . . . ?
C01L C02X C03G C039 -4.0(17) . . . . ?
C01M N12 C027 C01Q 0.7(15) . . . . ?
C01M C013 C02H C028 -175.1(9) . . . . ?
C01N C01K C01Q C027 1.2(14) . . . . ?
C01O N2 C019 N1 -0.7(10) . . . . ?
C01O N2 C019 C011 177.4(9) . . . . ?
C01O N2 C20 C21 -71(2) . . . . ?
C01O N2 C20 C22 102.3(14) . . . . ?
C01O N2 C1A C1B -81.6(15) . . . . ?
C01O N2 C1A C1C 93.3(12) . . . . ?
C01O C024 C036 C03H 1.1(16) . . . . ?
C01O C02R C03I C03H 0.1(19) . . . . ?
C01P C028 C02H C013 -3.1(14) . . . . ?
C01P C028 C02I O10 -10.4(15) . . . . ?
C01P C028 C02I O9 166.8(10) . . . . ?
C01Q C01K C01N C01M -0.5(14) . . . . ?
C01R C1 C011 C019 171.6(8) . . . . ?
C01R C1 C011 C026 0.1(13) . . . . ?
C01S C021 C02Q O3 -171.7(8) . . . . ?
C01S C021 C02Q O4 8.8(14) . . . . ?
C01U C00J C015 N6 175.7(8) . . . . ?
C01U C00J C015 C01S -4.3(13) . . . . ?
C01U C01H C02F C022 2.2(14) . . . . ?
C01V N9 C023 N10 0.0(9) . . . . ?
C01V N9 C023 C01J 177.8(7) . . . . ?
C01W C021 C02Q O3 10.6(13) . . . . ?
C01W C021 C02Q O4 -168.8(10) . . . . ?
C01X N7 C033 C02M 3.6(13) . . . . ?
C01X N7 C033 C03M -177.7(13) . . . . ?
C01X N8 C02M C033 1.8(13) . . . . ?
C01X N8 C02M C03E 177.9(13) . . . . ?
C01X N8 C10 C11 -94(2) . . . . ?
C01X N8 C10 C13 82(2) . . . . ?
C01X N8 C15 C16 -70.8(13) . . . . ?
C01X N8 C15 C18 108.3(12) . . . . ?
C01Y N4 C01A N3 -1.0(10) . . . . ?
C01Y N4 C01A C00Q 179.0(9) . . . . ?
C01Y N4 C0 C29 91.4(12) . . . . ?
C01Y N4 C0 C28 -93.9(13) . . . . ?
C01Y N4 C5 C8 93.6(19) . . . . ?
C01Y N4 C5 C7 -87(3) . . . . ?
C01Y C01L C02X C03G 3.9(15) . . . . ?
C01Y C02Y C039 C03G -2.1(18) . . . . ?
C01Z N10 C023 N9 -176.3(8) . . . . ?
C01Z N10 C023 C01J 6.3(15) . . . . ?
C01Z N10 C02D C01V 176.3(8) . . . . ?
C01Z N10 C02D C025 -2.7(16) . . . . ?
C01Z C02B C034 C030 0.2(19) . . . . ?
C01Z C02V C032 C030 1.6(19) . . . . ?
O0 C02N C037 C02Z 168.5(12) . . . . ?
C022 N5 C00J C015 -177.5(8) . . . . ?
C022 N5 C00J C01U 3.7(12) . . . . ?
C023 N9 C01V C01E -179.8(9) . . . . ?
C023 N9 C01V C02D 0.4(9) . . . . ?
C023 N10 C01Z C02B 88.7(12) . . . . ?
C023 N10 C01Z C02V -91.2(12) . . . . ?
C023 N10 C02D C01V 0.6(10) . . . . ?
C023 N10 C02D C025 -178.4(9) . . . . ?
C023 C01J C3 Ir2 -2.2(10) . . . . ?
C023 C01J C3 C02Z -177.5(8) . . . . ?
C023 C01J C02L C02N 175.5(10) . . . . ?
C024 N1 C019 N2 1.1(10) . . . . ?
C024 N1 C019 C011 -177.3(8) . . . . ?
C024 C01O C02R C03I 0.1(16) . . . . ?
C024 C036 C03H C03I -1(2) . . . . ?
C026 C011 C019 N1 166.8(8) . . . . ?
C026 C011 C019 N2 -11.2(15) . . . . ?
C026 C02E C02U C01R 1.3(15) . . . . ?
C027 N12 C01M C013 177.1(9) . . . . ?
C027 N12 C01M C01N 0.0(14) . . . . ?
C028 C01P C02S N11 -2.2(15) . . . . ?
C3 C01J C023 N9 5.2(11) . . . . ?
C3 C01J C023 N10 -177.6(9) . . . . ?
C3 C01J C02L C02N -0.8(16) . . . . ?
C3 C02Z C037 C02N 1.0(18) . . . . ?
C02A C017 C01E C01V 2.3(14) . . . . ?
C02A C025 C02D N10 -179.3(9) . . . . ?
C02A C025 C02D C01V 1.8(14) . . . . ?
C02B C01Z C02V C032 -4.8(18) . . . . ?
C02C C00Q C2 Ir1 -167.9(7) . . . . ?
C02C C00Q C2 C01T 0.1(13) . . . . ?
C02C C00Q C2 Ag4 69.8(9) . . . 4_565 ?
C02C C00Q C01A N3 173.7(8) . . . . ?
C02C C00Q C01A N4 -6.3(16) . . . . ?
C02C C02T C03B Ag1 -76.5(11) . . . 4_565 ?
C02C C02T C03B C01T 1.5(15) . . . . ?
C02D N10 C01Z C02B -86.5(13) . . . . ?
C02D N10 C01Z C02V 93.6(13) . . . . ?
C02D N10 C023 N9 -0.4(10) . . . . ?
C02D N10 C023 C01J -177.8(9) . . . . ?
C02D C025 C02A C017 -0.3(15) . . . . ?
C02F C01H C01U C00J -0.4(14) . . . . ?
C02H C013 C01M N12 173.1(9) . . . . ?
C02H C013 C01M C01N -9.9(15) . . . . ?
C02H C028 C02I O10 172.5(9) . . . . ?
C02H C028 C02I O9 -10.3(15) . . . . ?
C02I C028 C02H C013 174.1(9) . . . . ?
C20 N2 C019 N1 177.9(19) . . . . ?
C20 N2 C019 C011 -4(2) . . . . ?
C20 N2 C01O C024 -178.9(16) . . . . ?
C20 N2 C01O C02R 0(2) . . . . ?
C20 C21 C25 C24 0.0 . . . . ?
C21 C20 C22 C23 0.0 . . . . ?
C21 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C20 0.0 . . . . ?
C22 C20 C21 C25 0.0 . . . . ?
C02L C01J C023 N9 -171.6(9) . . . . ?
C02L C01J C023 N10 5.6(16) . . . . ?
C02L C01J C3 Ir2 174.5(8) . . . . ?
C02L C01J C3 C02Z -0.8(14) . . . . ?
C02L C02N C037 C02Z -3(2) . . . . ?
C02L C02N O12 C1G 25(4) . . . . ?
C02M N8 C01X N7 0.4(12) . . . . ?
C02M N8 C01X C01F 177.9(10) . . . . ?
C02M N8 C10 C11 81(2) . . . . ?
C02M N8 C10 C13 -103.4(19) . . . . ?
C02M N8 C15 C16 93.0(12) . . . . ?
C02M N8 C15 C18 -87.9(14) . . . . ?
C02M C033 C03M C040 -2(2) . . . . ?
C02M C03E C03Z C040 2(3) . . . . ?
C10 N8 C01X N7 176.0(18) . . . . ?
C10 N8 C01X C01F -7(2) . . . . ?
C10 N8 C02M C033 -173.8(19) . . . . ?
C10 N8 C02M C03E 2(3) . . . . ?
C10 C11 C14 C12 0.0 . . . . ?
C11 C10 C13 C31B 0.0 . . . . ?
C11 C14 C12 C31B 0.0 . . . . ?
C14 C12 C31B C13 0.0 . . . . ?
C12 C31B C13 C10 0.0 . . . . ?
C13 C10 C11 C14 0.0 . . . . ?
C02P O11 C018 C00X 11.7(13) . . . . ?
C02P O11 C018 C014 -169.3(8) . . . . ?
C02R C01O C024 N1 -178.5(9) . . . . ?
C02R C01O C024 C036 -0.7(15) . . . . ?
C02S N11 C013 C01M 177.7(8) . . . . ?
C02S N11 C013 C02H 2.6(14) . . . . ?
C02S C01P C028 C02H 4.3(14) . . . . ?
C02S C01P C028 C02I -172.7(9) . . . . ?
C02V C01Z C02B C034 4.0(17) . . . . ?
C0 N4 C01A N3 -175.4(9) . . . . ?
C0 N4 C01A C00Q 4.6(16) . . . . ?
C0 N4 C01Y C01L 173.6(11) . . . . ?
C0 N4 C01Y C02Y -5.0(19) . . . . ?
C0 C29 C27 C30 0.0 . . . . ?
C29 C0 C28 C9B 0.0 . . . . ?
C29 C27 C30 C9B 0.0 . . . . ?
C27 C30 C9B C28 0.0 . . . . ?
C30 C9B C28 C0 0.0 . . . . ?
C28 C0 C29 C27 0.0 . . . . ?
C02X C01L C01Y N4 178.3(9) . . . . ?
C02X C01L C01Y C02Y -2.9(14) . . . . ?
C02Y C039 C03G C02X 3.2(19) . . . . ?
C031 O1 C02E C026 -158.8(9) . . . . ?
C031 O1 C02E C02U 23.3(14) . . . . ?
C032 C030 C034 C02B -3(2) . . . . ?
C033 N7 C01X N8 -2.5(12) . . . . ?
C033 N7 C01X C01F 179.7(9) . . . . ?
C033 C02M C03E C03Z -1(2) . . . . ?
C033 C03M C040 C03Z 3(3) . . . . ?
C034 C030 C032 C02V 2(2) . . . . ?
C036 C03H C03I C02R 0(2) . . . . ?
C037 C02N O12 C1G -180(3) . . . . ?
C03E C02M C033 N7 -179.7(12) . . . . ?
C03E C02M C033 C03M 1(2) . . . . ?
C03E C03Z C040 C03M -3(3) . . . . ?
C26 O0 C02N C02L 9(2) . . . . ?
C26 O0 C02N C037 -163.0(15) . . . . ?
C03S O2 C02T C02C -19.3(15) . . . . ?
C03S O2 C02T C03B 157.9(10) . . . . ?
C03U S005 O13 Ag1 -64.8(8) . . . . ?
C5 N4 C01A N3 179(2) . . . . ?
C5 N4 C01A C00Q -1(3) . . . . ?
C5 N4 C01Y C01L -180(2) . . . . ?
C5 N4 C01Y C02Y 2(2) . . . . ?
C5 C8 C6 C9 0.0 . . . . ?
C8 C5 C7 C9A 0.0 . . . . ?
C8 C6 C9 C9A 0.0 . . . . ?
C6 C9 C9A C7 0.0 . . . . ?
C9 C9A C7 C5 0.0 . . . . ?
C7 C5 C8 C6 0.0 . . . . ?
C15 N8 C01X N7 166.4(11) . . . . ?
C15 N8 C01X C01F -16.2(18) . . . . ?
C15 N8 C02M C033 -164.9(11) . . . . ?
C15 N8 C02M C03E 11(2) . . . . ?
C15 C16 C19 C17 0.0 . . . . ?
C16 C15 C18 C31A 0.0 . . . . ?
C16 C19 C17 C31A 0.0 . . . . ?
C19 C17 C31A C18 0.0 . . . . ?
C17 C31A C18 C15 0.0 . . . . ?
C18 C15 C16 C19 0.0 . . . . ?
Ag4 O8 C01D O7 0.7(12) . . . . ?
Ag4 O8 C01D C01K -177.6(6) . . . . ?
Ag4 C2 C01T C03B -94.6(9) 4_565 . . . ?
Ag4 C01T C03B C02T -82.7(10) 4_565 . . . ?
Ag3 O7 C01D O8 -25.8(15) . . . . ?
Ag3 O7 C01D C01K 152.4(8) . . . . ?
Ag3 O6 C01C O5 -25.3(16) . . . . ?
Ag3 O6 C01C C01H 156.7(7) . . . . ?
Ag3 C01R C02U C02E -106.5(9) 4_565 . . . ?
C1A N2 C019 N1 -178.2(13) . . . . ?
C1A N2 C019 C011 -0.1(19) . . . . ?
C1A N2 C01O C024 177.7(12) . . . . ?
C1A N2 C01O C02R -3.2(19) . . . . ?
C1A C1B C1F C1E 0.0 . . . . ?
C1B C1A C1C C1D 0.0 . . . . ?
C1B C1F C1E C1D 0.0 . . . . ?
C1F C1E C1D C1C 0.0 . . . . ?
C1E C1D C1C C1A 0.0 . . . . ?
C1C C1A C1B C1F 0.0 . . . . ?
O12 C02N C037 C02Z -160.6(17) . . . . ?
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 -0.883 -0.298 -0.036 2064.9 720.1 '40 CH3OH'
