#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:24:47 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715107.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_7715107
loop_
_publ_author_name
'Knighton, Richard C.'
'Pope, Simon J. A.'
_publ_section_title
;
 Synthesis and luminescent properties of hetero-bimetallic and
 hetero-trimetallic Ru(II)/Au(I) or Ir(III)/Au(I) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4165
_journal_page_last               4174
_journal_paper_doi               10.1039/d3dt03690a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H52 Ir N10, 3(F6 P), 1.25[CH3OH]'
_chemical_formula_sum            'C55.25 H57 F18 Ir N10 O1.25 P3'
_chemical_formula_weight         1508.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-06 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                105.1570(10)
_cell_angle_beta                 108.1430(10)
_cell_angle_gamma                94.9750(10)
_cell_formula_units_Z            4
_cell_length_a                   16.5187(2)
_cell_length_b                   18.7439(3)
_cell_length_c                   22.3271(3)
_cell_measurement_reflns_used    52267
_cell_measurement_temperature    100.1(5)
_cell_measurement_theta_max      30.6870
_cell_measurement_theta_min      2.1990
_cell_volume                     6233.35(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -4.00   0.50   40.00    --  -10.52 -33.00  -3.00  164
  2  ω    -62.00  13.00   0.50   40.00    --   13.95 -33.00  -3.00  150
  3  ω      8.00  90.00   0.50   40.00    --   13.95  33.00 154.00  164
  4  ω    -56.00   1.00   0.50   40.00    --  -10.52 -57.00-120.00  114
  5  ω     21.00  68.00   0.50   40.00    --  -10.52  19.00 120.00   94
  6  ω    -64.00 -17.00   0.50   40.00    --   13.95 -19.00-120.00   94
  7  ω      3.00  62.00   0.50   40.00    --   13.95  57.00 150.00  118
  8  ω    -18.00  34.00   0.50   40.00    --   13.95 -77.00 -30.00  104
  9  ω    -18.00  34.00   0.50   40.00    --   13.95 -77.00-150.00  104
 10  ω      3.00  62.00   0.50   40.00    --   13.95  57.00-120.00  118
 11  ω      3.00  62.00   0.50   40.00    --   13.95  57.00  60.00  118
 12  ω      3.00  62.00   0.50   40.00    --   13.95  57.00   0.00  118
 13  ω    -18.00  34.00   0.50   40.00    --   13.95 -77.00  30.00  104
 14  ω     21.00  48.00   0.50   40.00    --   13.95  57.00 -30.00   54
 15  ω      4.00  62.00   0.50   40.00    --   13.95  57.00-150.00  116
 16  ω     25.00  50.00   0.50   40.00    --   13.95  33.00 154.00   50
 17  ω    -30.00   7.00   0.50   40.00    --  -10.52  77.00-150.00   74
 18  ω    -64.00 -17.00   0.50   40.00    --   13.95 -19.00  60.00   94
 19  ω    -18.00  34.00   0.50   40.00    --   13.95 -77.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305989000
_diffrn_orient_matrix_UB_12      -0.0235515000
_diffrn_orient_matrix_UB_13      -0.0037521000
_diffrn_orient_matrix_UB_21      0.0177574000
_diffrn_orient_matrix_UB_22      0.0239182000
_diffrn_orient_matrix_UB_23      -0.0144592000
_diffrn_orient_matrix_UB_31      0.0293449000
_diffrn_orient_matrix_UB_32      0.0215354000
_diffrn_orient_matrix_UB_33      0.0317625000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            170187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.101
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       plate
_exptl_crystal_F_000             3010
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.767
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1628
_refine_ls_number_reflns         32144
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0525
_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)+(0.0503P)²+28.9405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22860
_reflns_number_total             32144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03690a2.cif
_cod_data_source_block           2022ncs0454s
_cod_depositor_comments
'Adding full bibliography for 7715107--7715109.cif.'
_cod_database_code               7715107
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C54 H52 F18 Ir N10 P3'
_chemical_oxdiff_usercomment     RK-130
_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   0.944
_shelx_estimated_absorpt_t_min   0.768
_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. Uiso/Uaniso restraints and constraints
C03R \\sim C04K: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C03R) \\sim Ueq, Uanis(C04K) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Others
 Fixed Sof: P9(0.5) P8(0.5) F55(0.5) F53(0.5) F49(0.5) F51(0.5) F56(0.5)
 F54(0.5) F48(0.5) F57(0.5) F50(0.5) F52(0.5) F10(0.5) F13(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C02U(H02C,H02F), C02X(H02A,H02B), C03P(H03G,H03I), C04A(H04S,H04T)
4.b Aromatic/amide H refined with riding coordinates:
 C01N(H01N), C01P(H01P), C01T(H01T), C01V(H01V), C022(H022), C024(H024),
 C027(H027), C028(H028), C02D(H02D), C02E(H02E), C02J(H02J), C02K(H02K),
 C02M(H02M), C02N(H02N), C02O(H02O), C02R(H02R), C02S(H02S), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C036(H036), C039(H039), C03A(H03Z),
 C03B(H03), C03C(H03C), C03E(H03E), C03F(H03F), C03H(H03H), C03I(H1),
 C03K(H03K), C03L(H03L), C03N(H2), C03Q(H03Q), C03T(H03T), C03U(H3), C03Z(H5),
 C040(H040), C041(H041), C045(H045), C048(H048), C049(H049), C04B(H04J),
 C04C(H04K), C04D(H04U), C04F(H04L), C04G(H04Y), C04I(H04Z)
4.c Idealised Me refined as rotating group:
 C035(H03S,H03U,H03V), C037(H03W,H03X,H03Y), C03M(H03A,H03B,H03D), C03S(H03J,
 H03M,H03N), C03V(H4,H,HA), C03X(H03O,H03P,H03R), C042(H04A,H04B,H04C),
 C043(H04D,H04E,H04F), C046(H04G,H04H,H04I), C04E(H04V,H04W,H04X), C04J(H04,HB,
 HC), C04K(H6,HD,HE), C04L(H7,HF,HG), C04M(H04M,H04N,H04O), C04N(H8,HH,HI),
 C04P(H04P,H04Q,H04R)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 107 electrons were 
found in a volume of 751Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1.25[CH3OH] per Unit Cell 
which account for 90 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.704
_oxdiff_exptl_absorpt_empirical_full_min 0.436
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.85766(2) 0.00646(2) 0.79604(2) 0.01831(5) Uani 1 1 d . . . . .
Ir02 Ir 0.02091(2) 0.53872(2) 0.82222(2) 0.02334(6) Uani 1 1 d . . . . .
P003 P 0.63878(10) 0.13638(9) 0.56641(7) 0.0316(3) Uani 1 1 d . . . . .
P004 P 0.36975(11) 0.59716(10) 0.55121(8) 0.0354(4) Uani 1 1 d . . . . .
P005 P 0.96509(13) -0.33173(11) 0.50898(9) 0.0436(4) Uani 1 1 d . . . . .
P006 P 0.29366(14) 0.14374(11) 0.60680(9) 0.0486(5) Uani 1 1 d . . . . .
P10 P 0.58280(17) 0.42839(18) 0.84141(11) 0.0760(8) Uani 1 1 d . . . . .
F008 F 0.5955(3) 0.1768(2) 0.61914(18) 0.0468(9) Uani 1 1 d . . . . .
N22 N 0.8720(3) -0.0880(3) 0.82758(19) 0.0216(9) Uani 1 1 d . . . . .
F00A F 0.5772(3) 0.1693(2) 0.51253(17) 0.0438(9) Uani 1 1 d . . . . .
F00B F 0.7096(2) 0.21103(19) 0.59076(17) 0.0406(8) Uani 1 1 d . . . . .
F00C F 0.6983(2) 0.1042(2) 0.62034(18) 0.0468(10) Uani 1 1 d . . . . .
F00D F 0.3917(3) 0.6775(2) 0.54212(19) 0.0458(9) Uani 1 1 d . . . . .
F00E F 0.5653(2) 0.0635(2) 0.54077(18) 0.0465(10) Uani 1 1 d . . . . .
N20 N 0.9141(3) -0.0440(2) 0.7233(2) 0.0214(9) Uani 1 1 d . . . . .
F00G F 1.0117(3) -0.3075(3) 0.5878(2) 0.0623(12) Uani 1 1 d . . . . .
N21 N 0.7496(3) -0.0287(2) 0.7014(2) 0.0212(9) Uani 1 1 d . . . . .
F00I F 0.2699(2) 0.6024(2) 0.5316(2) 0.0502(10) Uani 1 1 d . . . . .
F00J F 0.6796(3) 0.0967(2) 0.5136(2) 0.0526(10) Uani 1 1 d . . . . .
N00K N 0.8467(3) 0.1106(3) 0.7819(2) 0.0236(9) Uani 1 1 d . . . . .
F00L F 0.3487(3) 0.5165(2) 0.5601(2) 0.0576(11) Uani 1 1 d . . . . .
N00M N -0.0891(3) 0.4719(2) 0.7372(2) 0.0243(9) Uani 1 1 d . . . . .
F00N F 0.9194(3) -0.3565(2) 0.4304(2) 0.0538(10) Uani 1 1 d . . . . .
F00O F 0.3801(3) 0.2014(2) 0.6552(2) 0.0571(11) Uani 1 1 d . . . . .
N00P N 0.0263(3) 0.4409(3) 0.8485(2) 0.0255(10) Uani 1 1 d . . . . .
F00Q F 0.4703(3) 0.5921(2) 0.5717(2) 0.0553(11) Uani 1 1 d . . . . .
F00R F 0.3573(3) 0.5581(2) 0.4761(2) 0.0553(11) Uani 1 1 d . . . . .
N00S N 0.0232(3) 0.6455(3) 0.8116(2) 0.0256(10) Uani 1 1 d . . . . .
F00T F 1.0506(3) -0.3600(3) 0.5012(2) 0.0581(11) Uani 1 1 d . . . . .
F00U F 0.2382(3) 0.1988(3) 0.6363(2) 0.0647(12) Uani 1 1 d . . . . .
F00V F 0.9271(3) -0.4134(3) 0.5079(2) 0.0676(14) Uani 1 1 d . . . . .
F00W F 0.3839(3) 0.6368(3) 0.62718(18) 0.0605(12) Uani 1 1 d . . . . .
N00X N 0.7970(3) 0.2405(3) 0.7522(2) 0.0282(10) Uani 1 1 d . . . . .
N00Y N 0.0164(3) 0.3077(3) 0.8825(2) 0.0311(11) Uani 1 1 d . . . . .
F00Z F 0.6782(3) 0.4177(3) 0.8493(2) 0.0710(14) Uani 1 1 d . . . . .
N010 N 0.0657(3) 0.5258(3) 0.7373(2) 0.0293(10) Uani 1 1 d . . . . .
N011 N 0.9031(3) -0.2053(3) 0.8833(2) 0.0334(11) Uani 1 1 d . . . . .
F012 F 0.5493(3) 0.3726(3) 0.7675(2) 0.0700(14) Uani 1 1 d . . . . .
F013 F 0.2886(4) 0.1858(3) 0.5520(2) 0.0776(16) Uani 1 1 d . . . . .
F014 F 0.3002(3) 0.1024(2) 0.6614(2) 0.0611(12) Uani 1 1 d . . . . .
C53 C 0.1324(4) 0.5948(3) 0.8943(3) 0.0272(11) Uani 1 1 d . . . . .
C52 C 0.9682(3) 0.0448(3) 0.8732(2) 0.0218(10) Uani 1 1 d . . . . .
F017 F 1.0056(3) -0.2504(2) 0.5100(2) 0.0631(12) Uani 1 1 d . . . . .
C50 C -0.0635(3) 0.4923(3) 0.9054(2) 0.0243(11) Uani 1 1 d . . . . .
C51 C 0.7889(3) 0.0439(3) 0.8537(2) 0.0216(10) Uani 1 1 d . . . . .
F01A F 0.3515(4) 0.0899(3) 0.5782(2) 0.0780(16) Uani 1 1 d . . . . .
C01B C 0.8087(3) -0.1520(3) 0.8078(2) 0.0216(10) Uani 1 1 d . . . . .
N25 N -0.3889(3) 0.3761(3) 0.6474(2) 0.0298(10) Uani 1 1 d . . . . .
N31 N 0.4957(3) 0.0109(3) 0.6824(2) 0.0337(11) Uani 1 1 d . . . . .
F01E F 0.2086(4) 0.0862(3) 0.5571(3) 0.097(2) Uani 1 1 d . . . . .
C01F C 0.8616(4) 0.2110(3) 0.7351(2) 0.0261(11) Uani 1 1 d . . . . .
C01G C -0.1643(4) 0.7058(3) 0.6664(3) 0.0288(12) Uani 1 1 d . . . . .
C01H C 0.9473(3) -0.0826(3) 0.8769(2) 0.0206(10) Uani 1 1 d . . . . .
C01I C -0.0425(3) 0.5555(3) 0.8854(2) 0.0244(11) Uani 1 1 d . . . . .
C01J C -0.0240(3) 0.4281(3) 0.8836(2) 0.0237(11) Uani 1 1 d . . . . .
C01K C 0.7888(3) 0.1455(3) 0.8056(2) 0.0233(11) Uani 1 1 d . . . . .
C01L C 0.7710(3) -0.0569(3) 0.6478(2) 0.0219(10) Uani 1 1 d . . . . .
C01M C 0.8880(3) 0.1462(3) 0.7495(2) 0.0236(11) Uani 1 1 d . . . . .
C01N C -0.0834(4) 0.7488(3) 0.6989(3) 0.0293(12) Uani 1 1 d . . . . .
H01N H -0.069273 0.791934 0.686721 0.035 Uiso 1 1 calc R U . . .
C01O C -0.2309(4) 0.3952(3) 0.6840(3) 0.0262(11) Uani 1 1 d . . . . .
C01P C 0.9969(3) -0.0548(3) 0.7375(3) 0.0243(11) Uani 1 1 d . . . . .
H01P H 1.032850 -0.041380 0.782669 0.029 Uiso 1 1 calc R U . . .
C01Q C 1.0035(3) -0.0092(3) 0.9023(2) 0.0223(10) Uani 1 1 d . . . . .
C01R C 0.8245(4) -0.2088(3) 0.8378(3) 0.0260(11) Uani 1 1 d . . . . .
C01S C -0.0204(4) 0.7320(3) 0.7493(3) 0.0275(12) Uani 1 1 d . . . . .
C01T C 0.6675(3) -0.0190(3) 0.6939(2) 0.0236(11) Uani 1 1 d . . . . .
H01T H 0.653775 0.002496 0.732256 0.028 Uiso 1 1 calc R U . . .
C01U C -0.0398(4) 0.6671(3) 0.7664(2) 0.0267(11) Uani 1 1 d . . . . .
C01V C 0.7651(3) 0.0079(3) 0.8950(2) 0.0238(11) Uani 1 1 d . . . . .
H01V H 0.783751 -0.037927 0.898345 0.029 Uiso 1 1 calc R U . . .
C01W C 0.0744(4) 0.3244(3) 0.8548(3) 0.0290(12) Uani 1 1 d . . . . .
C01X C 0.6023(3) -0.0394(3) 0.6323(3) 0.0246(11) Uani 1 1 d . . . . .
P9 P 0.3182(3) 1.0336(3) 0.8878(2) 0.0732(16) Uani 0.5 1 d . . P . .
C01Z C 0.7604(4) 0.2085(3) 0.7856(3) 0.0266(11) Uani 1 1 d . . . . .
C020 C 0.0993(4) 0.6940(3) 0.8455(3) 0.0313(13) Uani 1 1 d . . . . .
P8 P 0.3697(3) 0.8239(3) 0.7741(3) 0.0657(12) Uani 0.5 1 d . . P . .
C022 C 0.1856(4) 0.5664(3) 0.9416(3) 0.0318(13) Uani 1 1 d . . . . .
H022 H 0.170001 0.515810 0.939993 0.038 Uiso 1 1 calc R U . . .
N23 N 1.1633(3) -0.1079(3) 0.6612(3) 0.0344(11) Uani 1 1 d . . . . .
C024 C -0.1173(4) 0.4977(3) 0.9444(3) 0.0307(12) Uani 1 1 d . . . . .
H024 H -0.132803 0.455474 0.957183 0.037 Uiso 1 1 calc R U . . .
C025 C 0.7585(4) 0.1108(3) 0.8485(3) 0.0249(11) Uani 1 1 d . . . . .
C026 C 1.0322(4) -0.0843(3) 0.6900(3) 0.0282(12) Uani 1 1 d . . . . .
C027 C 0.7265(4) -0.1600(3) 0.7605(3) 0.0303(12) Uani 1 1 d . . . . .
H027 H 0.715880 -0.123460 0.737930 0.036 Uiso 1 1 calc R U . . .
C028 C -0.0737(4) 0.6212(3) 0.9062(3) 0.0276(12) Uani 1 1 d . . . . .
H028 H -0.060098 0.663720 0.893078 0.033 Uiso 1 1 calc R U . . .
N27 N 0.0586(4) 0.7770(3) 0.7797(3) 0.0427(14) Uani 1 1 d . . . . .
C02A C 0.1584(4) 0.6694(3) 0.8969(3) 0.0321(13) Uani 1 1 d . . . . .
C02B C 0.9629(4) -0.1458(3) 0.9021(2) 0.0283(12) Uani 1 1 d . . . . .
F02C F 0.8821(4) -0.3017(4) 0.5182(3) 0.0913(18) Uani 1 1 d . . . . .
C02D C -0.1630(4) 0.4392(3) 0.7393(3) 0.0264(11) Uani 1 1 d . . . . .
H02D H -0.169138 0.446726 0.781324 0.032 Uiso 1 1 calc R U . . .
C02E C 0.7080(4) -0.0782(3) 0.5838(2) 0.0283(12) Uani 1 1 d . . . . .
H02E H 0.723370 -0.098097 0.545922 0.034 Uiso 1 1 calc R U . . .
N30 N 0.4768(4) 0.0973(4) 0.7589(3) 0.0557(18) Uani 1 1 d . . . . .
C02G C -0.0317(4) 0.3572(3) 0.8972(3) 0.0260(11) Uani 1 1 d . . . . .
C02H C -0.1867(4) 0.6435(3) 0.6872(3) 0.0283(12) Uani 1 1 d . . . . .
C02I C 0.8623(4) -0.0652(3) 0.6593(3) 0.0244(11) Uani 1 1 d . . . . .
C02J C 1.0137(4) 0.1189(3) 0.8980(3) 0.0314(12) Uani 1 1 d . . . . .
H02J H 0.989536 0.156073 0.879937 0.038 Uiso 1 1 calc R U . . .
C02K C 1.0847(4) 0.0129(4) 0.9544(3) 0.0330(13) Uani 1 1 d . . . . .
H02K H 1.109098 -0.023081 0.974120 0.040 Uiso 1 1 calc R U . . .
F02L F 0.5735(4) 0.3566(4) 0.8681(3) 0.104(2) Uani 1 1 d . . . . .
C02M C 0.9030(4) 0.2461(3) 0.7006(3) 0.0312(12) Uani 1 1 d . . . . .
H02M H 0.885746 0.290219 0.691248 0.037 Uiso 1 1 calc R U . . .
C02N C 0.6245(4) -0.0698(3) 0.5770(3) 0.0283(12) Uani 1 1 d . . . . .
H02N H 0.581302 -0.084759 0.534137 0.034 Uiso 1 1 calc R U . . .
C02O C 0.8931(4) -0.0951(3) 0.6087(3) 0.0284(12) Uani 1 1 d . . . . .
H02O H 0.855813 -0.109020 0.563848 0.034 Uiso 1 1 calc R U . . .
C02P C 0.6758(4) -0.2750(3) 0.7792(3) 0.0355(13) Uani 1 1 d . . . . .
C02Q C 0.6609(4) -0.2191(3) 0.7458(3) 0.0317(12) Uani 1 1 d . . . . .
C02R C -0.1472(4) 0.5627(3) 0.9639(3) 0.0319(13) Uani 1 1 d . . . . .
H02R H -0.183604 0.565050 0.989712 0.038 Uiso 1 1 calc R U . . .
C02S C 0.9789(4) -0.1047(3) 0.6243(3) 0.0310(12) Uani 1 1 d . . . . .
H02S H 1.000885 -0.124973 0.590169 0.037 Uiso 1 1 calc R U . . .
C02T C 0.0791(4) 0.3899(3) 0.8352(3) 0.0278(12) Uani 1 1 d . . . . .
C02U C -0.3108(4) 0.3604(3) 0.6914(3) 0.0284(12) Uani 1 1 d . . . . .
H02C H -0.313782 0.305338 0.681028 0.034 Uiso 1 1 calc R U . . .
H02F H -0.307787 0.380469 0.737866 0.034 Uiso 1 1 calc R U . . .
N26 N -0.4993(4) 0.3641(4) 0.5615(3) 0.0502(16) Uani 1 1 d . . . . .
N28 N 0.2942(4) 0.5395(4) 0.6862(3) 0.0479(15) Uani 1 1 d . . . . .
C02X C 0.5097(4) -0.0303(4) 0.6228(3) 0.0312(12) Uani 1 1 d . . . . .
H02A H 0.490736 -0.003945 0.589159 0.037 Uiso 1 1 calc R U . . .
H02B H 0.472721 -0.080832 0.605104 0.037 Uiso 1 1 calc R U . . .
C02Y C -0.1245(4) 0.6250(3) 0.9459(3) 0.0337(13) Uani 1 1 d . . . . .
H02Y H -0.143799 0.670440 0.960795 0.040 Uiso 1 1 calc R U . . .
C02Z C 0.9564(4) 0.1206(3) 0.7320(3) 0.0318(13) Uani 1 1 d . . . . .
H02Z H 0.976941 0.078879 0.744439 0.038 Uiso 1 1 calc R U . . .
C030 C -0.2208(4) 0.3848(3) 0.6229(3) 0.0319(13) Uani 1 1 d . . . . .
H030 H -0.265802 0.354549 0.583679 0.038 Uiso 1 1 calc R U . . .
C031 C -0.1466(4) 0.4179(3) 0.6193(3) 0.0321(13) Uani 1 1 d . . . . .
H031 H -0.139672 0.410993 0.577601 0.039 Uiso 1 1 calc R U . . .
C032 C 0.9955(4) 0.1537(3) 0.6972(3) 0.0368(14) Uani 1 1 d . . . . .
C033 C -0.0811(4) 0.4618(3) 0.6768(3) 0.0261(11) Uani 1 1 d . . . . .
C034 C -0.0005(4) 0.5011(3) 0.6776(3) 0.0281(12) Uani 1 1 d . . . . .
C035 C -0.2296(4) 0.7239(4) 0.6115(3) 0.0356(13) Uani 1 1 d . . . . .
H03S H -0.278956 0.737075 0.624698 0.053 Uiso 1 1 calc R U . . .
H03U H -0.249566 0.680078 0.571760 0.053 Uiso 1 1 calc R U . . .
H03V H -0.202916 0.766497 0.602001 0.053 Uiso 1 1 calc R U . . .
C036 C 0.2349(5) 0.7127(4) 0.9469(3) 0.0449(17) Uani 1 1 d . . . . .
H036 H 0.252356 0.763096 0.948779 0.054 Uiso 1 1 calc R U . . .
C037 C -0.0940(4) 0.3346(3) 0.9283(3) 0.0354(14) Uani 1 1 d . . . . .
H03W H -0.073120 0.363333 0.975408 0.053 Uiso 1 1 calc R U . . .
H03X H -0.098539 0.280782 0.923469 0.053 Uiso 1 1 calc R U . . .
H03Y H -0.151101 0.344964 0.906408 0.053 Uiso 1 1 calc R U . . .
F038 F 0.6185(5) 0.4851(4) 0.9135(3) 0.127(3) Uani 1 1 d . . . . .
C039 C -0.1260(4) 0.6258(3) 0.7364(3) 0.0288(12) Uani 1 1 d . . . . .
H039 H -0.142054 0.585050 0.750788 0.035 Uiso 1 1 calc R U . . .
C03A C 0.1332(5) 0.2755(4) 0.8453(3) 0.0418(15) Uani 1 1 d . . . . .
H03Z H 0.129482 0.230852 0.857593 0.050 Uiso 1 1 calc R U . . .
C03B C 0.2602(4) 0.6104(4) 0.9902(3) 0.0371(14) Uani 1 1 d . . . . .
H03 H 0.294754 0.590076 1.022008 0.044 Uiso 1 1 calc R U . . .
C03C C 0.4953(4) 0.0835(4) 0.7025(3) 0.0401(15) Uani 1 1 d . . . . .
H03C H 0.506042 0.119310 0.681392 0.048 Uiso 1 1 calc R U . . .
C03D C 0.9667(4) 0.2182(3) 0.6806(3) 0.0332(13) Uani 1 1 d . . . . .
C03E C 0.7147(4) 0.0382(3) 0.9313(3) 0.0310(12) Uani 1 1 d . . . . .
H03E H 0.698817 0.012751 0.958650 0.037 Uiso 1 1 calc R U . . .
C03F C 1.0934(4) 0.1386(4) 0.9485(3) 0.0376(15) Uani 1 1 d . . . . .
H03F H 1.124145 0.188917 0.963857 0.045 Uiso 1 1 calc R U . . .
N24 N 1.2060(4) -0.1609(3) 0.5813(3) 0.0502(15) Uani 1 1 d . . . . .
C03H C 0.7092(5) 0.1412(4) 0.8870(3) 0.0390(15) Uani 1 1 d . . . . .
H03H H 0.690523 0.187324 0.884896 0.047 Uiso 1 1 calc R U . . .
C03I C 0.1403(4) 0.4030(4) 0.8061(3) 0.0379(14) Uani 1 1 d . . . . .
H1 H 0.142930 0.446459 0.791852 0.046 Uiso 1 1 calc R U . . .
C03J C 0.1564(4) 0.5721(4) 0.6862(3) 0.0378(14) Uani 1 1 d . . . . .
C03K C 0.7566(4) -0.2696(3) 0.8227(3) 0.0368(14) Uani 1 1 d . . . . .
H03K H 0.767832 -0.307642 0.843632 0.044 Uiso 1 1 calc R U . . .
C03L C 1.1288(4) 0.0860(4) 0.9768(3) 0.0400(15) Uani 1 1 d . . . . .
H03L H 1.183475 0.100208 1.011582 0.048 Uiso 1 1 calc R U . . .
C03M C 1.0461(5) -0.1481(4) 0.9535(3) 0.050(2) Uani 1 1 d . . . . .
H03A H 1.095033 -0.134812 0.940061 0.075 Uiso 1 1 calc R U . . .
H03B H 1.044961 -0.198804 0.957823 0.075 Uiso 1 1 calc R U . . .
H03D H 1.052456 -0.112065 0.996068 0.075 Uiso 1 1 calc R U . . .
C03N C -0.4188(5) 0.4428(4) 0.6584(4) 0.0418(15) Uani 1 1 d . . . . .
H2 H -0.395296 0.485915 0.696262 0.050 Uiso 1 1 calc R U . . .
N29 N 0.3218(4) 0.4288(4) 0.6506(4) 0.0599(18) Uani 1 1 d . . . . .
C03P C 1.1244(4) -0.0982(4) 0.7118(3) 0.0366(14) Uani 1 1 d . . . . .
H03G H 1.160397 -0.055196 0.750402 0.044 Uiso 1 1 calc R U . . .
H03I H 1.124907 -0.143696 0.726415 0.044 Uiso 1 1 calc R U . . .
C03Q C 1.1969(5) -0.0516(4) 0.6418(4) 0.0446(16) Uani 1 1 d . . . . .
H03Q H 1.200320 0.000874 0.659923 0.054 Uiso 1 1 calc R U . . .
C03R C 0.1165(4) 0.7601(4) 0.8277(3) 0.0423(16) Uani 1 1 d . U . . .
C03S C 0.6837(5) 0.2389(4) 0.7972(4) 0.0430(16) Uani 1 1 d . . . . .
H03J H 0.641022 0.197727 0.795119 0.065 Uiso 1 1 calc R U . . .
H03M H 0.657454 0.262239 0.763137 0.065 Uiso 1 1 calc R U . . .
H03N H 0.702528 0.276487 0.840946 0.065 Uiso 1 1 calc R U . . .
C03T C 0.6879(4) 0.1045(4) 0.9278(3) 0.0399(15) Uani 1 1 d . . . . .
H03T H 0.654575 0.125350 0.953430 0.048 Uiso 1 1 calc R U . . .
C03U C 0.1418(4) 0.5600(3) 0.7406(3) 0.0356(14) Uani 1 1 d . . . . .
H3 H 0.187744 0.576817 0.782133 0.043 Uiso 1 1 calc R U . . .
C03V C -0.2753(4) 0.5964(4) 0.6543(3) 0.0419(15) Uani 1 1 d . . . . .
H4 H -0.285266 0.573056 0.607298 0.063 Uiso 1 1 calc R U . . .
H H -0.318495 0.628083 0.658855 0.063 Uiso 1 1 calc R U . . .
HA H -0.280200 0.557097 0.675252 0.063 Uiso 1 1 calc R U . . .
C03W C 0.1949(5) 0.2900(4) 0.8192(4) 0.0461(17) Uani 1 1 d . . . . .
C03X C 0.5727(4) -0.2250(4) 0.6951(4) 0.0514(19) Uani 1 1 d . . . . .
H03O H 0.559277 -0.272004 0.658834 0.077 Uiso 1 1 calc R U . . .
H03P H 0.573316 -0.182286 0.677513 0.077 Uiso 1 1 calc R U . . .
H03R H 0.528637 -0.224601 0.715983 0.077 Uiso 1 1 calc R U . . .
F03Y F 0.5904(7) 0.4961(4) 0.8134(3) 0.148(4) Uani 1 1 d . . . . .
C03Z C 0.0879(4) 0.5510(4) 0.6261(3) 0.0390(15) Uani 1 1 d . . . . .
H5 H 0.095228 0.561221 0.588367 0.047 Uiso 1 1 calc R U . . .
C040 C -0.4891(5) 0.4340(5) 0.6036(4) 0.0511(19) Uani 1 1 d . . . . .
H040 H -0.524721 0.470187 0.596065 0.061 Uiso 1 1 calc R U . . .
C041 C 0.2849(4) 0.6836(4) 0.9931(3) 0.0414(15) Uani 1 1 d . . . . .
H041 H 0.336168 0.713860 1.026812 0.050 Uiso 1 1 calc R U . . .
C042 C 0.6019(5) -0.3380(4) 0.7661(4) 0.0501(18) Uani 1 1 d . . . . .
H04A H 0.556557 -0.316600 0.780541 0.075 Uiso 1 1 calc R U . . .
H04B H 0.623754 -0.372728 0.790723 0.075 Uiso 1 1 calc R U . . .
H04C H 0.577815 -0.365197 0.718666 0.075 Uiso 1 1 calc R U . . .
C043 C 1.0074(5) 0.2546(4) 0.6415(4) 0.0497(18) Uani 1 1 d . . . . .
H04D H 0.991944 0.220337 0.596507 0.075 Uiso 1 1 calc R U . . .
H04E H 1.070551 0.265586 0.663043 0.075 Uiso 1 1 calc R U . . .
H04F H 0.986174 0.301436 0.639528 0.075 Uiso 1 1 calc R U . . .
C044 C 0.1961(5) 0.3554(4) 0.7975(4) 0.0487(18) Uani 1 1 d . . . . .
C045 C 0.0101(4) 0.5155(4) 0.6224(3) 0.0368(14) Uani 1 1 d . . . . .
H045 H -0.037249 0.500451 0.581730 0.044 Uiso 1 1 calc R U . . .
C046 C 1.0670(5) 0.1236(4) 0.6778(4) 0.057(2) Uani 1 1 d . . . . .
H04G H 1.086293 0.086634 0.700497 0.085 Uiso 1 1 calc R U . . .
H04H H 1.115589 0.164866 0.690162 0.085 Uiso 1 1 calc R U . . .
H04I H 1.046358 0.099427 0.629800 0.085 Uiso 1 1 calc R U . . .
F047 F 0.4844(5) 0.4309(6) 0.8334(3) 0.155(4) Uani 1 1 d . . . . .
C048 C 1.2239(5) -0.0853(4) 0.5923(4) 0.0472(17) Uani 1 1 d . . . . .
H048 H 1.250493 -0.060798 0.569118 0.057 Uiso 1 1 calc R U . . .
C049 C -0.4392(4) 0.3295(4) 0.5887(3) 0.0390(14) Uani 1 1 d . . . . .
H049 H -0.432705 0.279617 0.569738 0.047 Uiso 1 1 calc R U . . .
C04A C 0.2469(5) 0.6027(4) 0.6921(4) 0.0480(17) Uani 1 1 d . . . . .
H04S H 0.244928 0.625692 0.656618 0.058 Uiso 1 1 calc R U . . .
H04T H 0.276302 0.641631 0.735378 0.058 Uiso 1 1 calc R U . . .
C04B C 1.1693(4) -0.1733(4) 0.6230(4) 0.0445(16) Uani 1 1 d . . . . .
H04J H 1.150132 -0.221431 0.625443 0.053 Uiso 1 1 calc R U . . .
C04C C 0.4804(6) -0.0207(5) 0.7279(4) 0.067(2) Uani 1 1 d . . . . .
H04K H 0.478189 -0.072215 0.725659 0.080 Uiso 1 1 calc R U . . .
C04D C 0.2634(5) 0.4719(4) 0.6418(4) 0.0445(16) Uani 1 1 d . . . . .
H04U H 0.207416 0.457020 0.608635 0.053 Uiso 1 1 calc R U . . .
C04E C 0.2608(6) 0.2399(5) 0.8141(5) 0.071(3) Uani 1 1 d . . . . .
H04V H 0.318907 0.270792 0.831936 0.106 Uiso 1 1 calc R U . . .
H04W H 0.247979 0.211507 0.767634 0.106 Uiso 1 1 calc R U . . .
H04X H 0.258284 0.204841 0.839549 0.106 Uiso 1 1 calc R U . . .
C04F C 0.4693(6) 0.0324(6) 0.7749(5) 0.074(3) Uani 1 1 d . . . . .
H04L H 0.458190 0.026561 0.812782 0.088 Uiso 1 1 calc R U . . .
C04G C 0.3760(5) 0.5388(8) 0.7254(4) 0.079(3) Uani 1 1 d . . . . .
H04Y H 0.414153 0.579368 0.761366 0.095 Uiso 1 1 calc R U . . .
F55 F 0.3607(5) 0.8083(6) 0.6968(4) 0.063(3) Uani 0.5 1 d . . P . .
C04I C 0.3927(6) 0.4668(7) 0.7022(5) 0.078(3) Uani 1 1 d . . . . .
H04Z H 0.443998 0.448451 0.719558 0.094 Uiso 1 1 calc R U . . .
C04J C 0.2622(6) 0.3722(5) 0.7665(5) 0.070(3) Uani 1 1 d . . . . .
H04 H 0.245278 0.337324 0.721679 0.106 Uiso 1 1 calc R U . . .
HB H 0.319265 0.366251 0.793336 0.106 Uiso 1 1 calc R U . . .
HC H 0.264898 0.423951 0.764576 0.106 Uiso 1 1 calc R U . . .
C04K C 0.2022(6) 0.8136(6) 0.8588(5) 0.090(4) Uani 1 1 d . U . . .
H6 H 0.213469 0.836163 0.906118 0.135 Uiso 1 1 calc R U . . .
HD H 0.200504 0.853273 0.837490 0.135 Uiso 1 1 calc R U . . .
HE H 0.248508 0.786154 0.852988 0.135 Uiso 1 1 calc R U . . .
C04L C -0.5694(5) 0.3288(7) 0.4967(4) 0.087(4) Uani 1 1 d . . . . .
H7 H -0.609509 0.290081 0.500618 0.130 Uiso 1 1 calc R U . . .
HF H -0.544254 0.305888 0.463587 0.130 Uiso 1 1 calc R U . . .
HG H -0.600808 0.367224 0.483047 0.130 Uiso 1 1 calc R U . . .
C04M C 1.2252(7) -0.2202(5) 0.5323(5) 0.080(3) Uani 1 1 d . . . . .
H04M H 1.206974 -0.210490 0.489398 0.120 Uiso 1 1 calc R U . . .
H04N H 1.193856 -0.269216 0.527790 0.120 Uiso 1 1 calc R U . . .
H04O H 1.287662 -0.220258 0.546979 0.120 Uiso 1 1 calc R U . . .
C04N C 0.3082(8) 0.3494(5) 0.6111(6) 0.093(4) Uani 1 1 d . . . . .
H8 H 0.246639 0.327143 0.595402 0.139 Uiso 1 1 calc R U . . .
HH H 0.342228 0.321789 0.638502 0.139 Uiso 1 1 calc R U . . .
HI H 0.326840 0.346506 0.573004 0.139 Uiso 1 1 calc R U . . .
F53 F 0.2739(7) 0.7796(6) 0.7483(5) 0.071(3) Uani 0.5 1 d . . P . .
C04P C 0.4655(6) 0.1705(6) 0.7958(4) 0.077(3) Uani 1 1 d . . . . .
H04P H 0.511822 0.188783 0.839185 0.116 Uiso 1 1 calc R U . . .
H04Q H 0.409214 0.165299 0.801759 0.116 Uiso 1 1 calc R U . . .
H04R H 0.467940 0.206396 0.771131 0.116 Uiso 1 1 calc R U . . .
F49 F 0.3281(7) 0.9602(6) 0.8398(5) 0.073(3) Uani 0.5 1 d . . P . .
F51 F 0.4150(7) 1.0689(7) 0.9031(5) 0.097(4) Uani 0.5 1 d . . P . .
F56 F 0.4693(7) 0.8712(8) 0.8050(7) 0.103(4) Uani 0.5 1 d . . P . .
F54 F 0.4114(8) 0.7566(8) 0.7838(13) 0.172(10) Uani 0.5 1 d . . P . .
F48 F 0.3317(8) 0.8986(7) 0.7818(8) 0.106(4) Uani 0.5 1 d . . P . .
F57 F 0.3831(8) 0.8232(11) 0.8457(7) 0.132(7) Uani 0.5 1 d . . P . .
F50 F 0.2914(8) 1.0608(7) 0.8259(7) 0.101(4) Uani 0.5 1 d . . P . .
F52 F 0.2189(9) 1.0028(10) 0.8675(8) 0.180(10) Uani 0.5 1 d . . P . .
F10 F 0.3456(12) 1.0048(15) 0.9461(6) 0.195(11) Uani 0.5 1 d . . P . .
F13 F 0.3096(11) 1.1053(10) 0.9358(10) 0.200(12) Uani 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 5 0 0.0596
-11 -5 0 0.0306
1 -9 2 0.0624
-1 9 -2 0.0624
1 5 14 0.1242
-1 -5 -14 0.1242
-2 10 2 0.0410
2 -10 -2 0.0410
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
N22 Ir01 N20 86.79(15) . . ?
N22 Ir01 N21 106.77(16) . . ?
N20 Ir01 N21 75.29(16) . . ?
N00K Ir01 N22 169.86(16) . . ?
N00K Ir01 N20 101.85(16) . . ?
N00K Ir01 N21 80.82(16) . . ?
C52 Ir01 N22 79.19(19) . . ?
C52 Ir01 N20 97.02(18) . . ?
C52 Ir01 N21 169.72(18) . . ?
C52 Ir01 N00K 94.35(19) . . ?
C52 Ir01 C51 91.1(2) . . ?
C51 Ir01 N22 92.39(18) . . ?
C51 Ir01 N20 171.57(18) . . ?
C51 Ir01 N21 96.96(18) . . ?
C51 Ir01 N00K 79.83(19) . . ?
N00M Ir02 N010 75.15(17) . . ?
N00P Ir02 N00M 84.78(17) . . ?
N00P Ir02 N00S 171.02(16) . . ?
N00P Ir02 N010 108.41(17) . . ?
N00S Ir02 N00M 102.89(17) . . ?
N00S Ir02 N010 78.41(17) . . ?
C53 Ir02 N00M 172.5(2) . . ?
C53 Ir02 N00P 94.2(2) . . ?
C53 Ir02 N00S 78.8(2) . . ?
C53 Ir02 N010 98.2(2) . . ?
C01I Ir02 N00M 95.83(19) . . ?
C01I Ir02 N00P 79.2(2) . . ?
C01I Ir02 N00S 95.2(2) . . ?
C01I Ir02 N010 167.2(2) . . ?
C01I Ir02 C53 91.2(2) . . ?
F00A P003 F008 89.2(2) . . ?
F00B P003 F008 89.4(2) . . ?
F00B P003 F00A 89.0(2) . . ?
F00C P003 F008 89.8(2) . . ?
F00C P003 F00A 178.9(2) . . ?
F00C P003 F00B 91.3(2) . . ?
F00C P003 F00E 90.8(2) . . ?
F00E P003 F008 89.9(2) . . ?
F00E P003 F00A 88.8(2) . . ?
F00E P003 F00B 177.8(2) . . ?
F00J P003 F008 178.9(2) . . ?
F00J P003 F00A 89.8(2) . . ?
F00J P003 F00B 91.1(2) . . ?
F00J P003 F00C 91.2(2) . . ?
F00J P003 F00E 89.6(2) . . ?
F00D P004 F00L 179.4(3) . . ?
F00D P004 F00Q 89.5(2) . . ?
F00I P004 F00D 90.6(2) . . ?
F00I P004 F00L 90.0(2) . . ?
F00I P004 F00Q 179.4(2) . . ?
F00I P004 F00W 90.1(2) . . ?
F00Q P004 F00L 89.9(2) . . ?
F00R P004 F00D 89.7(2) . . ?
F00R P004 F00I 90.7(2) . . ?
F00R P004 F00L 90.0(2) . . ?
F00R P004 F00Q 89.8(3) . . ?
F00R P004 F00W 179.1(3) . . ?
F00W P004 F00D 90.0(2) . . ?
F00W P004 F00L 90.3(2) . . ?
F00W P004 F00Q 89.3(3) . . ?
F00N P005 F00G 179.4(3) . . ?
F00N P005 F017 91.2(2) . . ?
F00T P005 F00G 88.8(3) . . ?
F00T P005 F00N 90.6(2) . . ?
F00T P005 F00V 90.2(3) . . ?
F00T P005 F017 88.3(3) . . ?
F00V P005 F00G 90.8(2) . . ?
F00V P005 F00N 88.9(2) . . ?
F00V P005 F017 178.5(3) . . ?
F017 P005 F00G 89.1(2) . . ?
F02C P005 F00G 90.1(3) . . ?
F02C P005 F00N 90.5(3) . . ?
F02C P005 F00T 178.4(4) . . ?
F02C P005 F00V 91.0(3) . . ?
F02C P005 F017 90.5(3) . . ?
F00O P006 F013 89.7(3) . . ?
F00O P006 F01A 89.0(3) . . ?
F00U P006 F00O 89.6(3) . . ?
F00U P006 F013 89.6(3) . . ?
F00U P006 F014 90.9(3) . . ?
F00U P006 F01A 178.6(3) . . ?
F014 P006 F00O 89.6(2) . . ?
F014 P006 F013 179.1(3) . . ?
F014 P006 F01A 89.3(3) . . ?
F01A P006 F013 90.2(3) . . ?
F01E P006 F00O 178.5(3) . . ?
F01E P006 F00U 91.4(3) . . ?
F01E P006 F013 89.3(3) . . ?
F01E P006 F014 91.4(3) . . ?
F01E P006 F01A 90.0(3) . . ?
F00Z P10 F012 90.4(3) . . ?
F00Z P10 F02L 87.2(3) . . ?
F00Z P10 F038 88.2(3) . . ?
F00Z P10 F03Y 93.0(5) . . ?
F00Z P10 F047 174.4(5) . . ?
F012 P10 F02L 89.2(3) . . ?
F038 P10 F012 177.7(5) . . ?
F038 P10 F02L 92.5(4) . . ?
F038 P10 F047 93.9(4) . . ?
F03Y P10 F012 89.1(3) . . ?
F03Y P10 F02L 178.3(4) . . ?
F03Y P10 F038 89.2(4) . . ?
F03Y P10 F047 92.2(5) . . ?
F047 P10 F012 87.6(4) . . ?
F047 P10 F02L 87.5(5) . . ?
C01B N22 Ir01 126.1(3) . . ?
C01H N22 Ir01 115.6(3) . . ?
C01H N22 C01B 117.9(4) . . ?
C01P N20 Ir01 124.9(3) . . ?
C02I N20 Ir01 116.9(3) . . ?
C02I N20 C01P 118.1(4) . . ?
C01L N21 Ir01 115.2(3) . . ?
C01L N21 C01T 119.8(4) . . ?
C01T N21 Ir01 124.9(3) . . ?
C01K N00K Ir01 114.5(3) . . ?
C01K N00K C01M 117.7(5) . . ?
C01M N00K Ir01 127.8(4) . . ?
C02D N00M Ir02 125.5(3) . . ?
C02D N00M C033 117.8(5) . . ?
C033 N00M Ir02 116.7(4) . . ?
C01J N00P Ir02 116.3(4) . . ?
C01J N00P C02T 118.3(5) . . ?
C02T N00P Ir02 125.3(3) . . ?
C01U N00S Ir02 125.9(4) . . ?
C020 N00S Ir02 115.5(4) . . ?
C020 N00S C01U 117.7(5) . . ?
C01Z N00X C01F 118.2(5) . . ?
C02G N00Y C01W 118.9(5) . . ?
C034 N010 Ir02 113.1(4) . . ?
C03U N010 Ir02 124.5(4) . . ?
C03U N010 C034 119.0(5) . . ?
C02B N011 C01R 119.2(5) . . ?
C022 C53 Ir02 126.0(4) . . ?
C022 C53 C02A 118.0(5) . . ?
C02A C53 Ir02 116.0(4) . . ?
C01Q C52 Ir01 115.9(4) . . ?
C02J C52 Ir01 125.1(4) . . ?
C02J C52 C01Q 118.9(5) . . ?
C01I C50 C01J 114.5(5) . . ?
C024 C50 C01I 118.6(5) . . ?
C024 C50 C01J 126.9(5) . . ?
C01V C51 Ir01 126.2(4) . . ?
C01V C51 C025 118.2(5) . . ?
C025 C51 Ir01 115.5(4) . . ?
N22 C01B C01R 120.1(5) . . ?
N22 C01B C027 121.9(5) . . ?
C01R C01B C027 117.9(5) . . ?
C03N N25 C02U 125.4(5) . . ?
C049 N25 C02U 125.1(5) . . ?
C049 N25 C03N 109.3(5) . . ?
C03C N31 C02X 126.9(6) . . ?
C03C N31 C04C 108.4(6) . . ?
C04C N31 C02X 124.7(6) . . ?
N00X C01F C01M 122.2(5) . . ?
N00X C01F C02M 118.7(5) . . ?
C01M C01F C02M 119.0(5) . . ?
C01N C01G C02H 118.4(5) . . ?
C01N C01G C035 121.6(5) . . ?
C02H C01G C035 120.0(5) . . ?
N22 C01H C01Q 114.3(4) . . ?
N22 C01H C02B 119.5(5) . . ?
C02B C01H C01Q 126.1(5) . . ?
C50 C01I Ir02 115.6(4) . . ?
C028 C01I Ir02 125.1(4) . . ?
C028 C01I C50 119.0(5) . . ?
N00P C01J C50 113.0(5) . . ?
N00P C01J C02G 119.7(5) . . ?
C02G C01J C50 127.2(5) . . ?
N00K C01K C01Z 119.6(5) . . ?
N00K C01K C025 114.4(4) . . ?
C01Z C01K C025 126.0(5) . . ?
N21 C01L C02E 120.7(5) . . ?
N21 C01L C02I 117.1(4) . . ?
C02E C01L C02I 122.3(5) . . ?
N00K C01M C01F 119.5(5) . . ?
N00K C01M C02Z 121.7(5) . . ?
C02Z C01M C01F 118.8(5) . . ?
C01G C01N H01N 118.6 . . ?
C01G C01N C01S 122.8(5) . . ?
C01S C01N H01N 118.6 . . ?
C02D C01O C02U 119.9(5) . . ?
C02D C01O C030 117.3(5) . . ?
C030 C01O C02U 122.8(5) . . ?
N20 C01P H01P 118.1 . . ?
N20 C01P C026 123.7(5) . . ?
C026 C01P H01P 118.1 . . ?
C52 C01Q C01H 114.2(4) . . ?
C52 C01Q C02K 119.1(5) . . ?
C02K C01Q C01H 126.6(5) . . ?
N011 C01R C01B 121.1(5) . . ?
N011 C01R C03K 119.1(5) . . ?
C01B C01R C03K 119.8(5) . . ?
C01N C01S C01U 119.1(5) . . ?
N27 C01S C01N 120.0(5) . . ?
N27 C01S C01U 120.9(5) . . ?
N21 C01T H01T 118.8 . . ?
N21 C01T C01X 122.4(5) . . ?
C01X C01T H01T 118.8 . . ?
N00S C01U C01S 120.4(5) . . ?
N00S C01U C039 121.6(5) . . ?
C01S C01U C039 117.9(5) . . ?
C51 C01V H01V 119.5 . . ?
C03E C01V C51 121.0(5) . . ?
C03E C01V H01V 119.5 . . ?
N00Y C01W C02T 121.9(5) . . ?
N00Y C01W C03A 119.6(5) . . ?
C02T C01W C03A 118.5(5) . . ?
C01T C01X C02N 117.6(5) . . ?
C01T C01X C02X 123.5(5) . . ?
C02N C01X C02X 118.9(5) . . ?
F49 P9 F51 90.2(6) . . ?
F49 P9 F52 90.6(7) . . ?
F50 P9 F49 84.8(6) . . ?
F50 P9 F51 89.1(7) . . ?
F50 P9 F52 85.5(10) . . ?
F52 P9 F51 174.4(11) . . ?
F10 P9 F49 92.8(12) . . ?
F10 P9 F51 90.3(8) . . ?
F10 P9 F50 177.5(12) . . ?
F10 P9 F52 95.2(11) . . ?
F10 P9 F13 86.4(13) . . ?
F13 P9 F49 179.1(13) . . ?
F13 P9 F51 89.4(7) . . ?
F13 P9 F50 95.9(13) . . ?
F13 P9 F52 90.0(8) . . ?
N00X C01Z C01K 121.8(5) . . ?
N00X C01Z C03S 115.6(5) . . ?
C01K C01Z C03S 122.4(5) . . ?
N00S C020 C02A 113.5(5) . . ?
N00S C020 C03R 119.9(5) . . ?
C03R C020 C02A 126.5(5) . . ?
F55 P8 F56 95.8(6) . . ?
F53 P8 F55 87.2(5) . . ?
F53 P8 F56 177.0(7) . . ?
F54 P8 F55 96.5(11) . . ?
F54 P8 F53 94.9(6) . . ?
F54 P8 F56 85.2(7) . . ?
F54 P8 F48 166.8(12) . . ?
F54 P8 F57 72.4(11) . . ?
F48 P8 F55 96.6(7) . . ?
F48 P8 F53 87.7(6) . . ?
F48 P8 F56 91.6(7) . . ?
F57 P8 F55 168.8(10) . . ?
F57 P8 F53 91.7(6) . . ?
F57 P8 F56 85.4(7) . . ?
F57 P8 F48 94.6(10) . . ?
C53 C022 H022 119.3 . . ?
C03B C022 C53 121.4(6) . . ?
C03B C022 H022 119.3 . . ?
C03Q N23 C03P 126.2(5) . . ?
C04B N23 C03P 125.8(5) . . ?
C04B N23 C03Q 107.9(5) . . ?
C50 C024 H024 119.4 . . ?
C02R C024 C50 121.1(5) . . ?
C02R C024 H024 119.4 . . ?
C51 C025 C01K 114.2(5) . . ?
C03H C025 C51 119.5(5) . . ?
C03H C025 C01K 126.0(5) . . ?
C01P C026 C02S 117.7(5) . . ?
C01P C026 C03P 119.0(5) . . ?
C02S C026 C03P 123.1(5) . . ?
C01B C027 H027 118.9 . . ?
C02Q C027 C01B 122.2(5) . . ?
C02Q C027 H027 118.9 . . ?
C01I C028 H028 119.6 . . ?
C02Y C028 C01I 120.7(5) . . ?
C02Y C028 H028 119.6 . . ?
C03R N27 C01S 118.5(5) . . ?
C53 C02A C020 114.2(5) . . ?
C036 C02A C53 119.3(5) . . ?
C036 C02A C020 126.5(5) . . ?
N011 C02B C01H 121.7(5) . . ?
N011 C02B C03M 114.1(5) . . ?
C01H C02B C03M 124.1(5) . . ?
N00M C02D C01O 123.8(5) . . ?
N00M C02D H02D 118.1 . . ?
C01O C02D H02D 118.1 . . ?
C01L C02E H02E 120.5 . . ?
C02N C02E C01L 119.0(5) . . ?
C02N C02E H02E 120.5 . . ?
C03C N30 C04F 109.1(6) . . ?
C03C N30 C04P 124.9(8) . . ?
C04F N30 C04P 125.9(8) . . ?
N00Y C02G C01J 121.2(5) . . ?
N00Y C02G C037 115.6(5) . . ?
C01J C02G C037 123.2(5) . . ?
C01G C02H C03V 120.0(5) . . ?
C039 C02H C01G 119.9(5) . . ?
C039 C02H C03V 120.1(5) . . ?
N20 C02I C01L 115.1(4) . . ?
N20 C02I C02O 121.5(5) . . ?
C02O C02I C01L 123.3(5) . . ?
C52 C02J H02J 119.6 . . ?
C03F C02J C52 120.8(5) . . ?
C03F C02J H02J 119.6 . . ?
C01Q C02K H02K 119.6 . . ?
C03L C02K C01Q 120.7(5) . . ?
C03L C02K H02K 119.6 . . ?
C01F C02M H02M 119.2 . . ?
C03D C02M C01F 121.6(5) . . ?
C03D C02M H02M 119.2 . . ?
C01X C02N H02N 119.7 . . ?
C02E C02N C01X 120.5(5) . . ?
C02E C02N H02N 119.7 . . ?
C02I C02O H02O 120.3 . . ?
C02I C02O C02S 119.4(5) . . ?
C02S C02O H02O 120.3 . . ?
C02Q C02P C042 119.9(6) . . ?
C03K C02P C02Q 118.5(5) . . ?
C03K C02P C042 121.6(6) . . ?
C027 C02Q C02P 119.7(5) . . ?
C027 C02Q C03X 120.4(6) . . ?
C02P C02Q C03X 119.9(5) . . ?
C024 C02R H02R 120.0 . . ?
C024 C02R C02Y 120.1(5) . . ?
C02Y C02R H02R 120.0 . . ?
C026 C02S C02O 119.5(5) . . ?
C026 C02S H02S 120.2 . . ?
C02O C02S H02S 120.2 . . ?
N00P C02T C01W 119.2(5) . . ?
N00P C02T C03I 122.1(5) . . ?
C03I C02T C01W 118.6(5) . . ?
N25 C02U C01O 111.2(4) . . ?
N25 C02U H02C 109.4 . . ?
N25 C02U H02F 109.4 . . ?
C01O C02U H02C 109.4 . . ?
C01O C02U H02F 109.4 . . ?
H02C C02U H02F 108.0 . . ?
C040 N26 C04L 126.9(7) . . ?
C049 N26 C040 109.2(6) . . ?
C049 N26 C04L 123.8(8) . . ?
C04D N28 C04A 125.5(6) . . ?
C04D N28 C04G 107.6(8) . . ?
C04G N28 C04A 126.9(8) . . ?
N31 C02X C01X 114.6(5) . . ?
N31 C02X H02A 108.6 . . ?
N31 C02X H02B 108.6 . . ?
C01X C02X H02A 108.6 . . ?
C01X C02X H02B 108.6 . . ?
H02A C02X H02B 107.6 . . ?
C028 C02Y H02Y 119.8 . . ?
C02R C02Y C028 120.4(6) . . ?
C02R C02Y H02Y 119.8 . . ?
C01M C02Z H02Z 119.0 . . ?
C032 C02Z C01M 122.1(5) . . ?
C032 C02Z H02Z 119.0 . . ?
C01O C030 H030 120.0 . . ?
C031 C030 C01O 120.0(5) . . ?
C031 C030 H030 120.0 . . ?
C030 C031 H031 120.2 . . ?
C030 C031 C033 119.7(5) . . ?
C033 C031 H031 120.2 . . ?
C02Z C032 C03D 119.0(6) . . ?
C02Z C032 C046 120.7(6) . . ?
C03D C032 C046 120.4(6) . . ?
N00M C033 C031 121.3(5) . . ?
N00M C033 C034 115.1(5) . . ?
C031 C033 C034 123.6(5) . . ?
N010 C034 C033 116.3(5) . . ?
N010 C034 C045 120.3(5) . . ?
C045 C034 C033 123.4(5) . . ?
C01G C035 H03S 109.5 . . ?
C01G C035 H03U 109.5 . . ?
C01G C035 H03V 109.5 . . ?
H03S C035 H03U 109.5 . . ?
H03S C035 H03V 109.5 . . ?
H03U C035 H03V 109.5 . . ?
C02A C036 H036 119.3 . . ?
C041 C036 C02A 121.3(6) . . ?
C041 C036 H036 119.3 . . ?
C02G C037 H03W 109.5 . . ?
C02G C037 H03X 109.5 . . ?
C02G C037 H03Y 109.5 . . ?
H03W C037 H03X 109.5 . . ?
H03W C037 H03Y 109.5 . . ?
H03X C037 H03Y 109.5 . . ?
C01U C039 H039 119.2 . . ?
C02H C039 C01U 121.5(5) . . ?
C02H C039 H039 119.2 . . ?
C01W C03A H03Z 118.7 . . ?
C03W C03A C01W 122.7(6) . . ?
C03W C03A H03Z 118.7 . . ?
C022 C03B H03 119.8 . . ?
C041 C03B C022 120.5(6) . . ?
C041 C03B H03 119.8 . . ?
N31 C03C N30 107.1(7) . . ?
N31 C03C H03C 126.5 . . ?
N30 C03C H03C 126.5 . . ?
C02M C03D C032 119.3(5) . . ?
C02M C03D C043 120.8(6) . . ?
C032 C03D C043 119.9(6) . . ?
C01V C03E H03E 119.8 . . ?
C03T C03E C01V 120.5(5) . . ?
C03T C03E H03E 119.8 . . ?
C02J C03F H03F 119.7 . . ?
C03L C03F C02J 120.7(6) . . ?
C03L C03F H03F 119.7 . . ?
C048 N24 C04M 126.9(6) . . ?
C04B N24 C048 108.6(6) . . ?
C04B N24 C04M 124.6(7) . . ?
C025 C03H H03H 119.8 . . ?
C03T C03H C025 120.5(6) . . ?
C03T C03H H03H 119.8 . . ?
C02T C03I H1 119.1 . . ?
C044 C03I C02T 121.8(6) . . ?
C044 C03I H1 119.1 . . ?
C03U C03J C03Z 118.8(6) . . ?
C03U C03J C04A 119.4(6) . . ?
C03Z C03J C04A 121.7(6) . . ?
C01R C03K H03K 119.1 . . ?
C02P C03K C01R 121.8(6) . . ?
C02P C03K H03K 119.1 . . ?
C02K C03L C03F 119.9(5) . . ?
C02K C03L H03L 120.1 . . ?
C03F C03L H03L 120.1 . . ?
C02B C03M H03A 109.5 . . ?
C02B C03M H03B 109.5 . . ?
C02B C03M H03D 109.5 . . ?
H03A C03M H03B 109.5 . . ?
H03A C03M H03D 109.5 . . ?
H03B C03M H03D 109.5 . . ?
N25 C03N H2 127.3 . . ?
C040 C03N N25 105.4(6) . . ?
C040 C03N H2 127.3 . . ?
C04D N29 C04I 109.7(8) . . ?
C04D N29 C04N 124.3(8) . . ?
C04I N29 C04N 126.0(9) . . ?
N23 C03P C026 114.2(5) . . ?
N23 C03P H03G 108.7 . . ?
N23 C03P H03I 108.7 . . ?
C026 C03P H03G 108.7 . . ?
C026 C03P H03I 108.7 . . ?
H03G C03P H03I 107.6 . . ?
N23 C03Q H03Q 126.6 . . ?
C048 C03Q N23 106.8(6) . . ?
C048 C03Q H03Q 126.6 . . ?
C020 C03R C04K 123.4(6) . . ?
N27 C03R C020 121.8(6) . . ?
N27 C03R C04K 114.7(6) . . ?
C01Z C03S H03J 109.5 . . ?
C01Z C03S H03M 109.5 . . ?
C01Z C03S H03N 109.5 . . ?
H03J C03S H03M 109.5 . . ?
H03J C03S H03N 109.5 . . ?
H03M C03S H03N 109.5 . . ?
C03E C03T C03H 120.2(6) . . ?
C03E C03T H03T 119.9 . . ?
C03H C03T H03T 119.9 . . ?
N010 C03U C03J 122.6(6) . . ?
N010 C03U H3 118.7 . . ?
C03J C03U H3 118.7 . . ?
C02H C03V H4 109.5 . . ?
C02H C03V H 109.5 . . ?
C02H C03V HA 109.5 . . ?
H4 C03V H 109.5 . . ?
H4 C03V HA 109.5 . . ?
H C03V HA 109.5 . . ?
C03A C03W C044 117.7(6) . . ?
C03A C03W C04E 121.5(7) . . ?
C044 C03W C04E 120.8(7) . . ?
C02Q C03X H03O 109.5 . . ?
C02Q C03X H03P 109.5 . . ?
C02Q C03X H03R 109.5 . . ?
H03O C03X H03P 109.5 . . ?
H03O C03X H03R 109.5 . . ?
H03P C03X H03R 109.5 . . ?
C03J C03Z H5 120.7 . . ?
C045 C03Z C03J 118.6(5) . . ?
C045 C03Z H5 120.7 . . ?
N26 C040 C03N 107.8(6) . . ?
N26 C040 H040 126.1 . . ?
C03N C040 H040 126.1 . . ?
C036 C041 C03B 119.5(6) . . ?
C036 C041 H041 120.2 . . ?
C03B C041 H041 120.2 . . ?
C02P C042 H04A 109.5 . . ?
C02P C042 H04B 109.5 . . ?
C02P C042 H04C 109.5 . . ?
H04A C042 H04B 109.5 . . ?
H04A C042 H04C 109.5 . . ?
H04B C042 H04C 109.5 . . ?
C03D C043 H04D 109.5 . . ?
C03D C043 H04E 109.5 . . ?
C03D C043 H04F 109.5 . . ?
H04D C043 H04E 109.5 . . ?
H04D C043 H04F 109.5 . . ?
H04E C043 H04F 109.5 . . ?
C03I C044 C03W 120.6(6) . . ?
C03I C044 C04J 120.2(6) . . ?
C03W C044 C04J 119.2(6) . . ?
C034 C045 H045 119.7 . . ?
C03Z C045 C034 120.6(6) . . ?
C03Z C045 H045 119.7 . . ?
C032 C046 H04G 109.5 . . ?
C032 C046 H04H 109.5 . . ?
C032 C046 H04I 109.5 . . ?
H04G C046 H04H 109.5 . . ?
H04G C046 H04I 109.5 . . ?
H04H C046 H04I 109.5 . . ?
N24 C048 H048 126.2 . . ?
C03Q C048 N24 107.6(6) . . ?
C03Q C048 H048 126.2 . . ?
N25 C049 H049 125.9 . . ?
N26 C049 N25 108.2(6) . . ?
N26 C049 H049 125.9 . . ?
N28 C04A C03J 107.8(6) . . ?
N28 C04A H04S 110.2 . . ?
N28 C04A H04T 110.2 . . ?
C03J C04A H04S 110.2 . . ?
C03J C04A H04T 110.2 . . ?
H04S C04A H04T 108.5 . . ?
N23 C04B H04J 125.4 . . ?
N24 C04B N23 109.2(6) . . ?
N24 C04B H04J 125.4 . . ?
N31 C04C H04K 125.8 . . ?
C04F C04C N31 108.5(8) . . ?
C04F C04C H04K 125.8 . . ?
N28 C04D H04U 125.0 . . ?
N29 C04D N28 109.9(7) . . ?
N29 C04D H04U 125.0 . . ?
C03W C04E H04V 109.5 . . ?
C03W C04E H04W 109.5 . . ?
C03W C04E H04X 109.5 . . ?
H04V C04E H04W 109.5 . . ?
H04V C04E H04X 109.5 . . ?
H04W C04E H04X 109.5 . . ?
N30 C04F H04L 126.6 . . ?
C04C C04F N30 106.8(7) . . ?
C04C C04F H04L 126.6 . . ?
N28 C04G H04Y 126.7 . . ?
N28 C04G C04I 106.6(9) . . ?
C04I C04G H04Y 126.7 . . ?
N29 C04I C04G 106.2(8) . . ?
N29 C04I H04Z 126.9 . . ?
C04G C04I H04Z 126.9 . . ?
C044 C04J H04 109.5 . . ?
C044 C04J HB 109.5 . . ?
C044 C04J HC 109.5 . . ?
H04 C04J HB 109.5 . . ?
H04 C04J HC 109.5 . . ?
HB C04J HC 109.5 . . ?
C03R C04K H6 109.5 . . ?
C03R C04K HD 109.5 . . ?
C03R C04K HE 109.5 . . ?
H6 C04K HD 109.5 . . ?
H6 C04K HE 109.5 . . ?
HD C04K HE 109.5 . . ?
N26 C04L H7 109.5 . . ?
N26 C04L HF 109.5 . . ?
N26 C04L HG 109.5 . . ?
H7 C04L HF 109.5 . . ?
H7 C04L HG 109.5 . . ?
HF C04L HG 109.5 . . ?
N24 C04M H04M 109.5 . . ?
N24 C04M H04N 109.5 . . ?
N24 C04M H04O 109.5 . . ?
H04M C04M H04N 109.5 . . ?
H04M C04M H04O 109.5 . . ?
H04N C04M H04O 109.5 . . ?
N29 C04N H8 109.5 . . ?
N29 C04N HH 109.5 . . ?
N29 C04N HI 109.5 . . ?
H8 C04N HH 109.5 . . ?
H8 C04N HI 109.5 . . ?
HH C04N HI 109.5 . . ?
N30 C04P H04P 109.5 . . ?
N30 C04P H04Q 109.5 . . ?
N30 C04P H04R 109.5 . . ?
H04P C04P H04Q 109.5 . . ?
H04P C04P H04R 109.5 . . ?
H04Q C04P H04R 109.5 . . ?
F48 F49 P9 167.0(10) . . ?
F49 F48 P8 134.7(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 N22 2.076(5) . ?
Ir01 N20 2.165(4) . ?
Ir01 N21 2.193(4) . ?
Ir01 N00K 2.072(5) . ?
Ir01 C52 1.997(5) . ?
Ir01 C51 2.004(5) . ?
Ir02 N00M 2.165(4) . ?
Ir02 N00P 2.067(5) . ?
Ir02 N00S 2.075(5) . ?
Ir02 N010 2.207(4) . ?
Ir02 C53 2.005(6) . ?
Ir02 C01I 1.982(5) . ?
P003 F008 1.620(4) . ?
P003 F00A 1.611(4) . ?
P003 F00B 1.595(4) . ?
P003 F00C 1.589(4) . ?
P003 F00E 1.592(4) . ?
P003 F00J 1.589(4) . ?
P004 F00D 1.597(4) . ?
P004 F00I 1.589(4) . ?
P004 F00L 1.599(4) . ?
P004 F00Q 1.598(4) . ?
P004 F00R 1.584(4) . ?
P004 F00W 1.596(4) . ?
P005 F00G 1.603(4) . ?
P005 F00N 1.598(4) . ?
P005 F00T 1.594(5) . ?
P005 F00V 1.595(5) . ?
P005 F017 1.602(5) . ?
P005 F02C 1.578(5) . ?
P006 F00O 1.592(5) . ?
P006 F00U 1.588(5) . ?
P006 F013 1.605(5) . ?
P006 F014 1.588(5) . ?
P006 F01A 1.598(5) . ?
P006 F01E 1.584(6) . ?
P10 F00Z 1.566(5) . ?
P10 F012 1.596(5) . ?
P10 F02L 1.622(7) . ?
P10 F038 1.573(6) . ?
P10 F03Y 1.566(7) . ?
P10 F047 1.585(7) . ?
N22 C01B 1.393(7) . ?
N22 C01H 1.355(6) . ?
N20 C01P 1.351(7) . ?
N20 C02I 1.348(7) . ?
N21 C01L 1.342(6) . ?
N21 C01T 1.348(7) . ?
N00K C01K 1.368(7) . ?
N00K C01M 1.382(7) . ?
N00M C02D 1.338(7) . ?
N00M C033 1.362(6) . ?
N00P C01J 1.353(6) . ?
N00P C02T 1.386(7) . ?
N00S C01U 1.377(7) . ?
N00S C020 1.352(7) . ?
N00X C01F 1.354(7) . ?
N00X C01Z 1.317(7) . ?
N00Y C01W 1.348(7) . ?
N00Y C02G 1.317(7) . ?
N010 C034 1.367(7) . ?
N010 C03U 1.331(8) . ?
N011 C01R 1.361(7) . ?
N011 C02B 1.304(8) . ?
C53 C022 1.402(8) . ?
C53 C02A 1.408(8) . ?
C52 C01Q 1.412(7) . ?
C52 C02J 1.399(8) . ?
C50 C01I 1.423(7) . ?
C50 C01J 1.463(8) . ?
C50 C024 1.417(7) . ?
C51 C01V 1.403(7) . ?
C51 C025 1.410(7) . ?
C01B C01R 1.401(7) . ?
C01B C027 1.402(8) . ?
N25 C02U 1.465(7) . ?
N25 C03N 1.374(8) . ?
N25 C049 1.331(8) . ?
N31 C02X 1.451(7) . ?
N31 C03C 1.318(8) . ?
N31 C04C 1.376(9) . ?
C01F C01M 1.407(7) . ?
C01F C02M 1.417(8) . ?
C01G C01N 1.365(8) . ?
C01G C02H 1.426(8) . ?
C01G C035 1.497(8) . ?
C01H C01Q 1.457(7) . ?
C01H C02B 1.447(7) . ?
C01I C028 1.400(8) . ?
C01J C02G 1.442(7) . ?
C01K C01Z 1.433(7) . ?
C01K C025 1.469(7) . ?
C01L C02E 1.409(7) . ?
C01L C02I 1.478(7) . ?
C01M C02Z 1.391(8) . ?
C01N H01N 0.9500 . ?
C01N C01S 1.401(8) . ?
C01O C02D 1.382(8) . ?
C01O C02U 1.495(8) . ?
C01O C030 1.390(8) . ?
C01P H01P 0.9500 . ?
C01P C026 1.380(8) . ?
C01Q C02K 1.415(7) . ?
C01R C03K 1.419(8) . ?
C01S C01U 1.408(7) . ?
C01S N27 1.353(8) . ?
C01T H01T 0.9500 . ?
C01T C01X 1.389(7) . ?
C01U C039 1.422(8) . ?
C01V H01V 0.9500 . ?
C01V C03E 1.389(8) . ?
C01W C02T 1.410(7) . ?
C01W C03A 1.417(8) . ?
C01X C02N 1.392(8) . ?
C01X C02X 1.508(7) . ?
P9 F49 1.565(12) . ?
P9 F51 1.572(11) . ?
P9 F50 1.548(15) . ?
P9 F52 1.571(12) . ?
P9 F10 1.495(17) . ?
P9 F13 1.532(14) . ?
C01Z C03S 1.499(8) . ?
C020 C02A 1.463(8) . ?
C020 C03R 1.428(8) . ?
P8 F55 1.629(10) . ?
P8 F53 1.576(11) . ?
P8 F56 1.639(12) . ?
P8 F54 1.520(12) . ?
P8 F48 1.575(13) . ?
P8 F57 1.547(13) . ?
C022 H022 0.9500 . ?
C022 C03B 1.378(8) . ?
N23 C03P 1.444(7) . ?
N23 C03Q 1.377(8) . ?
N23 C04B 1.330(8) . ?
C024 H024 0.9500 . ?
C024 C02R 1.372(8) . ?
C025 C03H 1.408(8) . ?
C026 C02S 1.383(8) . ?
C026 C03P 1.516(8) . ?
C027 H027 0.9500 . ?
C027 C02Q 1.375(8) . ?
C028 H028 0.9500 . ?
C028 C02Y 1.391(8) . ?
N27 C03R 1.326(8) . ?
C02A C036 1.403(8) . ?
C02B C03M 1.504(8) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02N 1.368(8) . ?
N30 C03C 1.352(9) . ?
N30 C04F 1.360(12) . ?
N30 C04P 1.466(10) . ?
C02G C037 1.497(8) . ?
C02H C039 1.372(8) . ?
C02H C03V 1.493(8) . ?
C02I C02O 1.386(7) . ?
C02J H02J 0.9500 . ?
C02J C03F 1.384(8) . ?
C02K H02K 0.9500 . ?
C02K C03L 1.379(9) . ?
C02M H02M 0.9500 . ?
C02M C03D 1.359(9) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02S 1.391(8) . ?
C02P C02Q 1.431(8) . ?
C02P C03K 1.361(9) . ?
C02P C042 1.523(8) . ?
C02Q C03X 1.516(9) . ?
C02R H02R 0.9500 . ?
C02R C02Y 1.389(8) . ?
C02S H02S 0.9500 . ?
C02T C03I 1.400(8) . ?
C02U H02C 0.9900 . ?
C02U H02F 0.9900 . ?
N26 C040 1.358(10) . ?
N26 C049 1.312(8) . ?
N26 C04L 1.481(10) . ?
N28 C04A 1.474(10) . ?
N28 C04D 1.328(9) . ?
N28 C04G 1.365(10) . ?
C02X H02A 0.9900 . ?
C02X H02B 0.9900 . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C032 1.379(8) . ?
C030 H030 0.9500 . ?
C030 C031 1.361(8) . ?
C031 H031 0.9500 . ?
C031 C033 1.386(8) . ?
C032 C03D 1.432(9) . ?
C032 C046 1.487(9) . ?
C033 C034 1.457(8) . ?
C034 C045 1.386(7) . ?
C035 H03S 0.9800 . ?
C035 H03U 0.9800 . ?
C035 H03V 0.9800 . ?
C036 H036 0.9500 . ?
C036 C041 1.372(9) . ?
C037 H03W 0.9800 . ?
C037 H03X 0.9800 . ?
C037 H03Y 0.9800 . ?
C039 H039 0.9500 . ?
C03A H03Z 0.9500 . ?
C03A C03W 1.362(9) . ?
C03B H03 0.9500 . ?
C03B C041 1.376(9) . ?
C03C H03C 0.9500 . ?
C03D C043 1.509(8) . ?
C03E H03E 0.9500 . ?
C03E C03T 1.367(9) . ?
C03F H03F 0.9500 . ?
C03F C03L 1.382(9) . ?
N24 C048 1.362(9) . ?
N24 C04B 1.315(8) . ?
N24 C04M 1.475(9) . ?
C03H H03H 0.9500 . ?
C03H C03T 1.383(8) . ?
C03I H1 0.9500 . ?
C03I C044 1.359(9) . ?
C03J C03U 1.380(8) . ?
C03J C03Z 1.392(9) . ?
C03J C04A 1.506(9) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03M H03A 0.9800 . ?
C03M H03B 0.9800 . ?
C03M H03D 0.9800 . ?
C03N H2 0.9500 . ?
C03N C040 1.361(10) . ?
N29 C04D 1.313(9) . ?
N29 C04I 1.338(12) . ?
N29 C04N 1.475(12) . ?
C03P H03G 0.9900 . ?
C03P H03I 0.9900 . ?
C03Q H03Q 0.9500 . ?
C03Q C048 1.346(9) . ?
C03R C04K 1.507(10) . ?
C03S H03J 0.9800 . ?
C03S H03M 0.9800 . ?
C03S H03N 0.9800 . ?
C03T H03T 0.9500 . ?
C03U H3 0.9500 . ?
C03V H4 0.9800 . ?
C03V H 0.9800 . ?
C03V HA 0.9800 . ?
C03W C044 1.431(10) . ?
C03W C04E 1.509(10) . ?
C03X H03O 0.9800 . ?
C03X H03P 0.9800 . ?
C03X H03R 0.9800 . ?
C03Z H5 0.9500 . ?
C03Z C045 1.365(9) . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C042 H04A 0.9800 . ?
C042 H04B 0.9800 . ?
C042 H04C 0.9800 . ?
C043 H04D 0.9800 . ?
C043 H04E 0.9800 . ?
C043 H04F 0.9800 . ?
C044 C04J 1.514(10) . ?
C045 H045 0.9500 . ?
C046 H04G 0.9800 . ?
C046 H04H 0.9800 . ?
C046 H04I 0.9800 . ?
C048 H048 0.9500 . ?
C049 H049 0.9500 . ?
C04A H04S 0.9900 . ?
C04A H04T 0.9900 . ?
C04B H04J 0.9500 . ?
C04C H04K 0.9500 . ?
C04C C04F 1.317(12) . ?
C04D H04U 0.9500 . ?
C04E H04V 0.9800 . ?
C04E H04W 0.9800 . ?
C04E H04X 0.9800 . ?
C04F H04L 0.9500 . ?
C04G H04Y 0.9500 . ?
C04G C04I 1.398(15) . ?
C04I H04Z 0.9500 . ?
C04J H04 0.9800 . ?
C04J HB 0.9800 . ?
C04J HC 0.9800 . ?
C04K H6 0.9800 . ?
C04K HD 0.9800 . ?
C04K HE 0.9800 . ?
C04L H7 0.9800 . ?
C04L HF 0.9800 . ?
C04L HG 0.9800 . ?
C04M H04M 0.9800 . ?
C04M H04N 0.9800 . ?
C04M H04O 0.9800 . ?
C04N H8 0.9800 . ?
C04N HH 0.9800 . ?
C04N HI 0.9800 . ?
C04P H04P 0.9800 . ?
C04P H04Q 0.9800 . ?
C04P H04R 0.9800 . ?
F49 F48 1.513(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 N22 C01B C01R -173.9(4) . . . . ?
Ir01 N22 C01B C027 2.6(7) . . . . ?
Ir01 N22 C01H C01Q 3.6(5) . . . . ?
Ir01 N22 C01H C02B 180.0(4) . . . . ?
Ir01 N20 C01P C026 -177.3(4) . . . . ?
Ir01 N20 C02I C01L -5.1(6) . . . . ?
Ir01 N20 C02I C02O 177.3(4) . . . . ?
Ir01 N21 C01L C02E -177.0(4) . . . . ?
Ir01 N21 C01L C02I 3.8(6) . . . . ?
Ir01 N21 C01T C01X 177.0(4) . . . . ?
Ir01 N00K C01K C01Z -165.5(4) . . . . ?
Ir01 N00K C01K C025 12.0(5) . . . . ?
Ir01 N00K C01M C01F 169.3(4) . . . . ?
Ir01 N00K C01M C02Z -12.1(7) . . . . ?
Ir01 C52 C01Q C01H -7.9(6) . . . . ?
Ir01 C52 C01Q C02K 175.8(4) . . . . ?
Ir01 C52 C02J C03F -174.8(5) . . . . ?
Ir01 C51 C01V C03E -177.9(4) . . . . ?
Ir01 C51 C025 C01K -4.9(6) . . . . ?
Ir01 C51 C025 C03H 179.8(5) . . . . ?
Ir02 N00M C02D C01O -178.1(4) . . . . ?
Ir02 N00M C033 C031 177.8(4) . . . . ?
Ir02 N00M C033 C034 -3.0(6) . . . . ?
Ir02 N00P C01J C50 -8.8(5) . . . . ?
Ir02 N00P C01J C02G 172.8(4) . . . . ?
Ir02 N00P C02T C01W -178.4(4) . . . . ?
Ir02 N00P C02T C03I 5.0(8) . . . . ?
Ir02 N00S C01U C01S -159.9(4) . . . . ?
Ir02 N00S C01U C039 21.1(7) . . . . ?
Ir02 N00S C020 C02A -15.5(6) . . . . ?
Ir02 N00S C020 C03R 162.0(5) . . . . ?
Ir02 N010 C034 C033 -21.9(6) . . . . ?
Ir02 N010 C034 C045 156.3(5) . . . . ?
Ir02 N010 C03U C03J -157.2(5) . . . . ?
Ir02 C53 C022 C03B -178.4(5) . . . . ?
Ir02 C53 C02A C020 -0.3(7) . . . . ?
Ir02 C53 C02A C036 178.7(5) . . . . ?
Ir02 C01I C028 C02Y 173.9(4) . . . . ?
N22 C01B C01R N011 -4.4(8) . . . . ?
N22 C01B C01R C03K 173.0(5) . . . . ?
N22 C01B C027 C02Q -173.1(5) . . . . ?
N22 C01H C01Q C52 2.7(6) . . . . ?
N22 C01H C01Q C02K 178.6(5) . . . . ?
N22 C01H C02B N011 -6.9(8) . . . . ?
N22 C01H C02B C03M 176.0(6) . . . . ?
N20 C01P C026 C02S -0.8(8) . . . . ?
N20 C01P C026 C03P -176.5(5) . . . . ?
N20 C02I C02O C02S 1.0(8) . . . . ?
N21 C01L C02E C02N 0.0(8) . . . . ?
N21 C01L C02I N20 0.8(7) . . . . ?
N21 C01L C02I C02O 178.4(5) . . . . ?
N21 C01T C01X C02N -1.0(8) . . . . ?
N21 C01T C01X C02X 179.0(5) . . . . ?
N00K C01K C01Z N00X -9.4(8) . . . . ?
N00K C01K C01Z C03S 166.4(5) . . . . ?
N00K C01K C025 C51 -4.9(7) . . . . ?
N00K C01K C025 C03H 170.1(6) . . . . ?
N00K C01M C02Z C032 177.1(5) . . . . ?
N00M C033 C034 N010 16.9(7) . . . . ?
N00M C033 C034 C045 -161.2(6) . . . . ?
N00P C01J C02G N00Y 7.6(8) . . . . ?
N00P C01J C02G C037 -172.3(5) . . . . ?
N00P C02T C03I C044 175.2(6) . . . . ?
N00S C01U C039 C02H -174.2(5) . . . . ?
N00S C020 C02A C53 10.4(8) . . . . ?
N00S C020 C02A C036 -168.5(6) . . . . ?
N00S C020 C03R N27 2.1(10) . . . . ?
N00S C020 C03R C04K -174.6(8) . . . . ?
N00X C01F C01M N00K 0.4(8) . . . . ?
N00X C01F C01M C02Z -178.2(5) . . . . ?
N00X C01F C02M C03D -178.3(5) . . . . ?
N00Y C01W C02T N00P 4.0(8) . . . . ?
N00Y C01W C02T C03I -179.3(6) . . . . ?
N00Y C01W C03A C03W -178.2(6) . . . . ?
N010 C034 C045 C03Z 3.4(9) . . . . ?
N011 C01R C03K C02P 178.0(6) . . . . ?
C53 C022 C03B C041 -0.8(9) . . . . ?
C53 C02A C036 C041 0.3(10) . . . . ?
C52 C01Q C02K C03L 0.3(9) . . . . ?
C52 C02J C03F C03L -1.8(10) . . . . ?
C50 C01I C028 C02Y 0.0(8) . . . . ?
C50 C01J C02G N00Y -170.6(5) . . . . ?
C50 C01J C02G C037 9.5(8) . . . . ?
C50 C024 C02R C02Y -0.5(9) . . . . ?
C51 C01V C03E C03T -0.7(9) . . . . ?
C51 C025 C03H C03T -2.4(9) . . . . ?
C01B N22 C01H C01Q -169.9(4) . . . . ?
C01B N22 C01H C02B 6.5(7) . . . . ?
C01B C01R C03K C02P 0.5(9) . . . . ?
C01B C027 C02Q C02P -0.2(9) . . . . ?
C01B C027 C02Q C03X 179.2(6) . . . . ?
N25 C03N C040 N26 -0.6(7) . . . . ?
N31 C04C C04F N30 0.5(11) . . . . ?
C01F N00X C01Z C01K 1.8(8) . . . . ?
C01F N00X C01Z C03S -174.2(5) . . . . ?
C01F C01M C02Z C032 -4.3(9) . . . . ?
C01F C02M C03D C032 -2.9(9) . . . . ?
C01F C02M C03D C043 177.5(6) . . . . ?
C01G C01N C01S C01U 1.8(9) . . . . ?
C01G C01N C01S N27 -179.8(6) . . . . ?
C01G C02H C039 C01U -1.8(9) . . . . ?
C01H N22 C01B C01R -1.2(7) . . . . ?
C01H N22 C01B C027 175.4(5) . . . . ?
C01H C01Q C02K C03L -175.5(6) . . . . ?
C01I C50 C01J N00P 0.5(6) . . . . ?
C01I C50 C01J C02G 178.7(5) . . . . ?
C01I C50 C024 C02R -1.4(8) . . . . ?
C01I C028 C02Y C02R -1.9(9) . . . . ?
C01J N00P C02T C01W 4.1(8) . . . . ?
C01J N00P C02T C03I -172.5(5) . . . . ?
C01J C50 C01I Ir02 8.4(6) . . . . ?
C01J C50 C01I C028 -177.1(5) . . . . ?
C01J C50 C024 C02R 177.1(5) . . . . ?
C01K N00K C01M C01F -7.8(7) . . . . ?
C01K N00K C01M C02Z 170.8(5) . . . . ?
C01K C025 C03H C03T -177.1(6) . . . . ?
C01L N21 C01T C01X 2.1(8) . . . . ?
C01L C02E C02N C01X 1.1(9) . . . . ?
C01L C02I C02O C02S -176.5(5) . . . . ?
C01M N00K C01K C01Z 12.0(7) . . . . ?
C01M N00K C01K C025 -170.5(4) . . . . ?
C01M C01F C02M C03D 0.7(8) . . . . ?
C01M C02Z C032 C03D 2.2(9) . . . . ?
C01M C02Z C032 C046 -178.3(6) . . . . ?
C01N C01G C02H C039 -3.3(8) . . . . ?
C01N C01G C02H C03V 178.2(6) . . . . ?
C01N C01S C01U N00S 174.3(5) . . . . ?
C01N C01S C01U C039 -6.7(8) . . . . ?
C01N C01S N27 C03R 179.3(6) . . . . ?
C01O C030 C031 C033 0.2(9) . . . . ?
C01P N20 C02I C01L 175.6(4) . . . . ?
C01P N20 C02I C02O -2.1(7) . . . . ?
C01P C026 C02S C02O -0.3(8) . . . . ?
C01P C026 C03P N23 -162.9(5) . . . . ?
C01Q C52 C02J C03F 2.4(8) . . . . ?
C01Q C01H C02B N011 169.0(5) . . . . ?
C01Q C01H C02B C03M -8.1(9) . . . . ?
C01Q C02K C03L C03F 0.4(10) . . . . ?
C01R N011 C02B C01H 1.4(8) . . . . ?
C01R N011 C02B C03M 178.8(5) . . . . ?
C01R C01B C027 C02Q 3.5(8) . . . . ?
C01S C01U C039 C02H 6.8(8) . . . . ?
C01S N27 C03R C020 3.3(10) . . . . ?
C01S N27 C03R C04K -179.7(8) . . . . ?
C01T N21 C01L C02E -1.5(7) . . . . ?
C01T N21 C01L C02I 179.2(5) . . . . ?
C01T C01X C02N C02E -0.6(8) . . . . ?
C01T C01X C02X N31 7.9(8) . . . . ?
C01U N00S C020 C02A 174.1(5) . . . . ?
C01U N00S C020 C03R -8.3(8) . . . . ?
C01U C01S N27 C03R -2.3(9) . . . . ?
C01V C51 C025 C01K 178.3(5) . . . . ?
C01V C51 C025 C03H 3.0(8) . . . . ?
C01V C03E C03T C03H 1.4(10) . . . . ?
C01W N00Y C02G C01J 0.6(8) . . . . ?
C01W N00Y C02G C037 -179.6(5) . . . . ?
C01W C02T C03I C044 -1.4(10) . . . . ?
C01W C03A C03W C044 -3.5(11) . . . . ?
C01W C03A C03W C04E 175.6(7) . . . . ?
P9 F49 F48 P8 167(3) . . . . ?
C01Z N00X C01F C01M 2.6(8) . . . . ?
C01Z N00X C01F C02M -178.4(5) . . . . ?
C01Z C01K C025 C51 172.5(5) . . . . ?
C01Z C01K C025 C03H -12.6(9) . . . . ?
C020 N00S C01U C01S 9.3(8) . . . . ?
C020 N00S C01U C039 -169.7(5) . . . . ?
C020 C02A C036 C041 179.2(7) . . . . ?
C022 C53 C02A C020 179.6(5) . . . . ?
C022 C53 C02A C036 -1.4(9) . . . . ?
C022 C03B C041 C036 -0.3(10) . . . . ?
N23 C03Q C048 N24 0.6(9) . . . . ?
C024 C50 C01I Ir02 -172.9(4) . . . . ?
C024 C50 C01I C028 1.6(7) . . . . ?
C024 C50 C01J N00P -178.1(5) . . . . ?
C024 C50 C01J C02G 0.1(9) . . . . ?
C024 C02R C02Y C028 2.2(9) . . . . ?
C025 C51 C01V C03E -1.5(8) . . . . ?
C025 C01K C01Z N00X 173.4(5) . . . . ?
C025 C01K C01Z C03S -10.8(9) . . . . ?
C025 C03H C03T C03E 0.2(10) . . . . ?
C027 C01B C01R N011 178.9(5) . . . . ?
C027 C01B C01R C03K -3.7(8) . . . . ?
N27 C01S C01U N00S -4.1(8) . . . . ?
N27 C01S C01U C039 175.0(5) . . . . ?
C02A C53 C022 C03B 1.7(8) . . . . ?
C02A C020 C03R N27 179.3(6) . . . . ?
C02A C020 C03R C04K 2.6(12) . . . . ?
C02A C036 C041 C03B 0.5(11) . . . . ?
C02B N011 C01R C01B 4.2(8) . . . . ?
C02B N011 C01R C03K -173.2(5) . . . . ?
C02B C01H C01Q C52 -173.4(5) . . . . ?
C02B C01H C01Q C02K 2.5(9) . . . . ?
C02D N00M C033 C031 -1.3(8) . . . . ?
C02D N00M C033 C034 177.9(5) . . . . ?
C02D C01O C02U N25 129.2(5) . . . . ?
C02D C01O C030 C031 -0.6(8) . . . . ?
C02E C01L C02I N20 -178.5(5) . . . . ?
C02E C01L C02I C02O -0.9(8) . . . . ?
C02G N00Y C01W C02T -6.2(8) . . . . ?
C02G N00Y C01W C03A 173.1(5) . . . . ?
C02H C01G C01N C01S 3.3(9) . . . . ?
C02I N20 C01P C026 2.0(8) . . . . ?
C02I C01L C02E C02N 179.2(5) . . . . ?
C02I C02O C02S C026 0.2(9) . . . . ?
C02J C52 C01Q C01H 174.6(5) . . . . ?
C02J C52 C01Q C02K -1.6(8) . . . . ?
C02J C03F C03L C02K 0.4(10) . . . . ?
C02M C01F C01M N00K -178.6(5) . . . . ?
C02M C01F C01M C02Z 2.8(8) . . . . ?
C02N C01X C02X N31 -172.2(5) . . . . ?
C02Q C02P C03K C01R 2.8(9) . . . . ?
C02S C026 C03P N23 21.7(9) . . . . ?
C02T N00P C01J C50 168.8(5) . . . . ?
C02T N00P C01J C02G -9.6(7) . . . . ?
C02T C01W C03A C03W 1.2(10) . . . . ?
C02T C03I C044 C03W -0.9(11) . . . . ?
C02T C03I C044 C04J -179.2(7) . . . . ?
C02U N25 C03N C040 176.3(5) . . . . ?
C02U N25 C049 N26 -175.6(5) . . . . ?
C02U C01O C02D N00M 179.4(5) . . . . ?
C02U C01O C030 C031 -180.0(5) . . . . ?
N28 C04G C04I N29 0.8(9) . . . . ?
C02X N31 C03C N30 177.9(5) . . . . ?
C02X N31 C04C C04F -179.0(7) . . . . ?
C02X C01X C02N C02E 179.4(5) . . . . ?
C02Z C032 C03D C02M 1.4(9) . . . . ?
C02Z C032 C03D C043 -178.9(6) . . . . ?
C030 C01O C02D N00M 0.0(8) . . . . ?
C030 C01O C02U N25 -51.4(7) . . . . ?
C030 C031 C033 N00M 0.8(9) . . . . ?
C030 C031 C033 C034 -178.3(5) . . . . ?
C031 C033 C034 N010 -163.9(5) . . . . ?
C031 C033 C034 C045 17.9(9) . . . . ?
C033 N00M C02D C01O 0.9(8) . . . . ?
C033 C034 C045 C03Z -178.5(6) . . . . ?
C034 N010 C03U C03J 0.5(9) . . . . ?
C035 C01G C01N C01S -178.4(6) . . . . ?
C035 C01G C02H C039 178.3(5) . . . . ?
C035 C01G C02H C03V -0.2(8) . . . . ?
C03A C01W C02T N00P -175.4(5) . . . . ?
C03A C01W C02T C03I 1.3(9) . . . . ?
C03A C03W C044 C03I 3.3(11) . . . . ?
C03A C03W C044 C04J -178.4(8) . . . . ?
C03C N31 C02X C01X 93.9(7) . . . . ?
C03C N31 C04C C04F 1.1(10) . . . . ?
C03C N30 C04F C04C -1.9(10) . . . . ?
C03J C03Z C045 C034 0.4(10) . . . . ?
C03K C02P C02Q C027 -3.0(9) . . . . ?
C03K C02P C02Q C03X 177.6(6) . . . . ?
C03N N25 C02U C01O -78.0(7) . . . . ?
C03N N25 C049 N26 0.8(7) . . . . ?
C03P N23 C03Q C048 -178.1(6) . . . . ?
C03P N23 C04B N24 178.1(6) . . . . ?
C03P C026 C02S C02O 175.2(5) . . . . ?
C03Q N23 C03P C026 78.1(8) . . . . ?
C03Q N23 C04B N24 0.9(8) . . . . ?
C03R C020 C02A C53 -166.9(6) . . . . ?
C03R C020 C02A C036 14.2(11) . . . . ?
C03U N010 C034 C033 178.0(5) . . . . ?
C03U N010 C034 C045 -3.8(9) . . . . ?
C03U C03J C03Z C045 -3.6(10) . . . . ?
C03U C03J C04A N28 80.6(8) . . . . ?
C03V C02H C039 C01U 176.7(6) . . . . ?
C03Z C03J C03U N010 3.2(10) . . . . ?
C03Z C03J C04A N28 -95.2(8) . . . . ?
C040 N26 C049 N25 -1.1(8) . . . . ?
C042 C02P C02Q C027 176.4(6) . . . . ?
C042 C02P C02Q C03X -3.0(9) . . . . ?
C042 C02P C03K C01R -176.5(6) . . . . ?
C046 C032 C03D C02M -178.0(7) . . . . ?
C046 C032 C03D C043 1.6(10) . . . . ?
C048 N24 C04B N23 -0.5(9) . . . . ?
C049 N25 C02U C01O 97.8(7) . . . . ?
C049 N25 C03N C040 -0.1(7) . . . . ?
C049 N26 C040 C03N 1.1(8) . . . . ?
C04A N28 C04D N29 -179.4(6) . . . . ?
C04A N28 C04G C04I 178.7(6) . . . . ?
C04A C03J C03U N010 -172.6(6) . . . . ?
C04A C03J C03Z C045 172.2(6) . . . . ?
C04B N23 C03P C026 -98.6(7) . . . . ?
C04B N23 C03Q C048 -0.9(8) . . . . ?
C04B N24 C048 C03Q -0.1(9) . . . . ?
C04C N31 C02X C01X -86.0(8) . . . . ?
C04C N31 C03C N30 -2.2(8) . . . . ?
C04D N28 C04A C03J 44.4(8) . . . . ?
C04D N28 C04G C04I -0.2(8) . . . . ?
C04D N29 C04I C04G -1.2(9) . . . . ?
C04E C03W C044 C03I -175.7(8) . . . . ?
C04E C03W C044 C04J 2.6(12) . . . . ?
C04F N30 C03C N31 2.5(8) . . . . ?
C04G N28 C04A C03J -134.2(7) . . . . ?
C04G N28 C04D N29 -0.6(8) . . . . ?
F55 P8 F48 F49 -168.0(12) . . . . ?
C04I N29 C04D N28 1.1(8) . . . . ?
C04L N26 C040 C03N 177.5(7) . . . . ?
C04L N26 C049 N25 -177.7(6) . . . . ?
C04M N24 C048 C03Q -179.1(8) . . . . ?
C04M N24 C04B N23 178.6(8) . . . . ?
C04N N29 C04D N28 178.2(7) . . . . ?
C04N N29 C04I C04G -178.2(7) . . . . ?
F53 P8 F48 F49 105.1(13) . . . . ?
C04P N30 C03C N31 -176.6(6) . . . . ?
C04P N30 C04F C04C 177.2(8) . . . . ?
F51 P9 F49 F48 -88(4) . . . . ?
F56 P8 F48 F49 -71.9(14) . . . . ?
F54 P8 F48 F49 4(4) . . . . ?
F57 P8 F48 F49 13.6(14) . . . . ?
F50 P9 F49 F48 1(4) . . . . ?
F52 P9 F49 F48 86(4) . . . . ?
F10 P9 F49 F48 -178(4) . . . . ?
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 0.000 0.500 115.0 1.0 ?
2 0.128 0.102 0.816 8.1 0.4 ?
3 0.500 -0.499 1.000 595.8 102.4 '5 CH3OH'
4 0.257 0.445 0.201 12.3 1.8 ?
5 0.743 0.555 0.799 12.3 1.8 ?
6 0.872 0.898 0.184 8.1 0.5 ?
