# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2022ncs0454s
_database_code_depnum_ccdc_archive 'CCDC 2271291'
loop_
_audit_author_name
_audit_author_address
'Richard Knighton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_2022ncs0454s        
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From Ir02            4.01 eA-3
RESPONSE: The residual density is likely due to a Fourier Truncation artefact. Due to the size of the crystal, it was not possible to precisely face-index it to allow more specialized absorption corrections to be accurately carried out that may have reduced the effect of this artefact.
;
_vrf_PLAT910_2022ncs0454s        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: The unit cell is reasonable large and these low angle reflections are probably missing due to the beamstop.
;
_vrf_PLAT971_2022ncs0454s_2      
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Ir01            2.93 eA-3
RESPONSE: The residual density is likely due to a Fourier Truncation artefact. Due to the size of the crystal, it was not possible to precisely face-index it to allow more specialized absorption corrections to be accurately carried out that may have reduced the effect of this artefact.
;
_vrf_PLAT971_2022ncs0454s_3      
;
PROBLEM: Check Calcd Resid. Dens.  0.84Ang From Ir01            2.87 eA-3
RESPONSE: The residual density is likely due to a Fourier Truncation artefact. Due to the size of the crystal, it was not possible to precisely face-index it to allow more specialized absorption corrections to be accurately carried out that may have reduced the effect of this artefact.
;
# Added during the CSD deposition process: Wednesday 06 December 2023 03:50 PM
# end Validation Reply Form

_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H52 F18 Ir N10 P3'
_chemical_oxdiff_usercomment     RK-130
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5187(2)
_cell_length_b                   18.7439(3)
_cell_length_c                   22.3271(3)
_cell_angle_alpha                105.1570(10)
_cell_angle_beta                 108.1430(10)
_cell_angle_gamma                94.9750(10)
_cell_volume                     6233.35(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52267
_cell_measurement_temperature    100.1(5)
_cell_measurement_theta_max      30.6870
_cell_measurement_theta_min      2.1990
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.768
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3010
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

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22860
_reflns_number_total             32144
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_refine_diff_density_max         3.767
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.041
_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
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_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.
;
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 ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2022ncs0201s
_database_code_depnum_ccdc_archive 'CCDC 2271292'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;National Crystallographic Service
United Kingdom
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_2022ncs0201s        
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Ir01           -3.54 eA-3
RESPONSE: The residual density is likely due to a Fourier Truncation artefact.  Due to the size of the crystal, it was not possible to precisely face-index it to allow more specialized absorption corrections to be accurately carried out that may have reduced the effect of this artefact
;
_vrf_PLAT972_2022ncs0201s_2      
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Ir01           -3.21 eA-3
RESPONSE: The residual density is likely due to a Fourier Truncation artefact. Due to the size of the crystal, it was not possible to precisely face-index it to allow more specialized absorption corrections to be accurately carried out that may have reduced the effect of this artefact
;
_vrf_PLAT972_2022ncs0201s_3      
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From Ir01           -2.76 eA-3
RESPONSE: The residual density is likely due to a Fourier Truncation artefact. Due to the size of the crystal, it was not possible to precisely face-index it to allow more specialized absorption corrections to be accurately carried out that may have reduced the effect of this artefact
;
_vrf_PLAT972_2022ncs0201s_4      
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Ir01           -2.33 eA-3
RESPONSE: The residual density is likely due to a Fourier Truncation artefact.  Due to the size of the crystal, it was not possible to precisely face-index it to allow more specialized absorption corrections to be accurately carried out that may have reduced the effect of this artefact
;
# Added during the CSD deposition process: Wednesday 21 June 2023 11:04 AM
# end Validation Reply Form

_audit_creation_date             2023-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 Ir N6, B F4'
_chemical_formula_sum            'C38 H36 B F4 Ir N6'
_chemical_formula_weight         855.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H36 F6 Ir N6 P'
_chemical_oxdiff_usercomment     RK-70
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6524(4)
_cell_length_b                   12.6306(8)
_cell_length_c                   16.5547(10)
_cell_angle_alpha                77.983(6)
_cell_angle_beta                 78.821(5)
_cell_angle_gamma                85.964(5)
_cell_volume                     1735.11(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7955
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.4420
_cell_measurement_theta_min      2.6810
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    7.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27371
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.055
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -19.00   0.50    2.50    --  -47.32 128.00 100.00  150
  2  ω   -118.00 -65.00   0.50    2.50    --  -47.32-141.00-145.00  106
  3  ω   -102.00 -25.00   0.50    2.50    --  -47.32 141.00 -87.00  154
  4  ω     71.00 118.00   0.50    2.50    --   47.32 141.00 -87.00   94
  5  ω     25.00  94.00   0.50    2.50    --   47.32-128.00  25.00  138
  6  ω     31.00 102.00   0.50    2.50    --   47.32-141.00-145.00  142
  7  ω     31.00 124.00   0.50   12.00    --  100.00-141.00-145.00  186
  8  ω     80.00 172.00   0.50   12.00    --  100.00 128.00 100.00  184
  9  ω     28.00 114.00   0.50   12.00    --  100.00-128.00  25.00  172
 10  ω   -124.00 -30.00   0.50   12.00    -- -102.00 141.00 -87.00  188
 11  ω   -174.00 -74.00   0.50   12.00    -- -102.00-128.00  25.00  200
 12  ω   -114.00 -30.00   0.50   12.00    -- -102.00 128.00 100.00  168
 13  ω   -172.00 -65.00   0.50   12.00    -- -102.00-141.00-145.00  214
 14  ω    -24.00  26.00   0.50    2.50    --  -47.32  19.00 -90.00  100
 15  ω    -24.00  26.00   0.50    2.50    --  -47.32  19.00 -30.00  100
 16  ω   -118.00 -27.00   0.50    2.50    --  -47.32 -77.00  60.00  182
 17  ω    -24.00  26.00   0.50    2.50    --  -47.32  19.00   0.00  100
 18  ω   -118.00 -27.00   0.50    2.50    --  -47.32 -77.00-150.00  182
 19  ω     28.00 112.00   0.50   12.00    --  100.00-125.00   0.00  168
 20  ω     28.00 106.00   0.50   12.00    --  100.00 -94.00  90.00  156
 21  ω     28.00 112.00   0.50   12.00    --  100.00-125.00  60.00  168
 22  ω     71.00 172.00   0.50   12.00    --  100.00 141.00 -87.00  202
 23  ω     92.00 172.00   0.50   12.00    --  100.00  30.00  30.00  160
 24  ω     28.00 106.00   0.50   12.00    --  100.00 -94.00  60.00  156
 25  ω     28.00  73.00   0.50   12.00    --  100.00 -61.00 -90.00   90
 26  ω     92.00 172.00   0.50   12.00    --  100.00  30.00   0.00  160
 27  ω     80.00 106.00   0.50   12.00    --  100.00-103.00 -97.06   52
 28  ω     31.00 107.00   0.50   12.00    --  100.00 -77.00  60.00  152
 29  ω     30.00  66.00   0.50   12.00    --  100.00 -61.00   0.00   72
 30  ω     42.00  97.00   0.50   12.00    --  100.00 -94.00-150.00  110
 31  ω     30.00  85.00   0.50   12.00    --  100.00 -77.00-180.00  110
 32  ω     92.00 172.00   0.50   12.00    --  100.00  45.00 -90.00  160
 33  ω     58.00 106.00   0.50   12.00    --  100.00 -77.00-150.00   96
 34  ω     44.00  72.00   0.50   12.00    --  100.00 -61.00-120.00   56
 35  ω    -70.00 -43.00   0.50   12.00    -- -102.00  77.00-150.00   54
 36  ω    -61.00 -31.00   0.50   12.00    -- -102.00  61.00 150.00   60
 37  ω   -173.00-105.00   0.50   12.00    -- -102.00 -15.00-180.00  136
 38  ω    -68.00 -32.00   0.50   12.00    -- -102.00  61.00-120.00   72
 39  ω    -62.00 -30.00   0.50   12.00    -- -102.00  61.00 -30.00   64
 40  ω    -69.00 -44.00   0.50   12.00    -- -102.00  61.00 -90.00   50
 41  ω   -173.00 -93.00   0.50   12.00    -- -102.00 -45.00  90.00  160
;
_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      0.0039916000
_diffrn_orient_matrix_UB_12      0.1204162000
_diffrn_orient_matrix_UB_13      -0.0433974000
_diffrn_orient_matrix_UB_21      0.0262082000
_diffrn_orient_matrix_UB_22      -0.0325983000
_diffrn_orient_matrix_UB_23      -0.0864044000
_diffrn_orient_matrix_UB_31      -0.1796365000
_diffrn_orient_matrix_UB_32      0.0018663000
_diffrn_orient_matrix_UB_33      0.0044017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4473
_reflns_number_total             6455
_reflns_odcompleteness_completeness 97.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.073
_refine_diff_density_min         -3.474
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²+4.9805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2048
_refine_special_details          ?
_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
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00L(H00L), C00P(H00P), C00Q(H00Q),
 C00T(H00T), C00V(H00V), C00W(H00W), C012(H012), C016(H016), C018(H018)
2.b Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,H01H,H01I), C017(H01J,
 H01K,H01L), C01A(H01M,H01N,H01O), C01B(H01P,H01Q,H01R), C01C(H01S,H01T,H01U),
 C01D(H01V,H01W,H01X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.42335(5) 0.34309(4) 0.27706(3) 0.0526(2) Uani 1 1 d . . . . .
N1 N 0.3381(10) 0.2813(7) 0.4019(7) 0.054(2) Uani 1 1 d . . . . .
N003 N 0.5240(11) 0.4293(8) 0.1596(6) 0.054(2) Uani 1 1 d . . . . .
F004 F 0.3498(15) -0.0680(8) 0.1512(7) 0.107(3) Uani 1 1 d . . . . .
N005 N 0.5092(13) 0.1804(9) 0.2740(8) 0.066(3) Uani 1 1 d . . . . .
N006 N 0.2405(13) 0.3196(8) 0.2127(7) 0.063(3) Uani 1 1 d . . . . .
N007 N 0.7127(13) 0.5629(11) 0.0257(8) 0.072(3) Uani 1 1 d . . . . .
F008 F 0.3128(14) 0.1106(9) 0.1351(9) 0.121(4) Uani 1 1 d . . . . .
C009 C 0.5975(13) 0.3751(9) 0.3305(7) 0.053(3) Uani 1 1 d . . . . .
C00A C 0.3388(12) 0.4930(9) 0.2852(7) 0.050(3) Uani 1 1 d . . . . .
F00B F 0.2312(18) 0.0039(14) 0.2589(9) 0.147(5) Uani 1 1 d . . . . .
N2 N 0.2129(13) 0.2407(9) 0.5754(8) 0.067(3) Uani 1 1 d . . . . .
C00D C 0.1989(14) 0.2266(10) 0.4347(9) 0.062(3) Uani 1 1 d . . . . .
C00E C 0.5141(13) 0.5398(10) 0.1518(7) 0.054(3) Uani 1 1 d . . . . .
C00F C 0.1674(14) 0.6240(11) 0.3488(8) 0.060(3) Uani 1 1 d . . . . .
H00F H 0.087683 0.640541 0.393042 0.072 Uiso 1 1 calc R U . . .
C00G C 0.7428(13) 0.4192(10) 0.2872(9) 0.059(3) Uani 1 1 d . . . . .
H00G H 0.764050 0.433602 0.227521 0.071 Uiso 1 1 calc R U . . .
F00H F 0.1046(16) 0.0023(14) 0.1554(12) 0.157(6) Uani 1 1 d . . . . .
C00I C 0.5707(13) 0.3570(10) 0.4178(8) 0.056(3) Uani 1 1 d . . . . .
C00J C 0.2239(13) 0.5194(10) 0.3511(8) 0.053(3) Uani 1 1 d . . . . .
H00J H 0.184873 0.464303 0.397673 0.064 Uiso 1 1 calc R U . . .
C00K C 0.6141(13) 0.3880(11) 0.0947(8) 0.059(3) Uani 1 1 d . . . . .
C00L C 0.3411(15) 0.6837(11) 0.2179(9) 0.066(3) Uani 1 1 d . . . . .
H00L H 0.381841 0.740210 0.172809 0.079 Uiso 1 1 calc R U . . .
C00M C 0.3988(13) 0.5748(9) 0.2198(8) 0.054(3) Uani 1 1 d . . . . .
C00N C 0.4192(13) 0.3083(8) 0.4579(8) 0.052(3) Uani 1 1 d . . . . .
C00O C 0.6139(15) 0.6056(11) 0.0844(9) 0.064(3) Uani 1 1 d . . . . .
C00P C 0.2263(16) 0.7055(11) 0.2822(9) 0.067(3) Uani 1 1 d . . . . .
H00P H 0.186217 0.777693 0.281162 0.080 Uiso 1 1 calc R U . . .
C00Q C 0.8554(14) 0.4418(11) 0.3299(9) 0.064(3) Uani 1 1 d . . . . .
H00Q H 0.953613 0.469825 0.299545 0.077 Uiso 1 1 calc R U . . .
C00R C 0.3502(15) 0.2876(9) 0.5449(9) 0.060(3) Uani 1 1 d . . . . .
C00S C 0.7102(15) 0.4556(11) 0.0304(9) 0.061(3) Uani 1 1 d . . . . .
C00T C -0.0065(16) 0.1575(11) 0.5520(11) 0.070(4) Uani 1 1 d . . . . .
H00T H -0.045147 0.144128 0.610860 0.084 Uiso 1 1 calc R U . . .
C00U C 0.1360(14) 0.2077(10) 0.5207(9) 0.062(3) Uani 1 1 d . . . . .
C00V C 0.1171(15) 0.1860(11) 0.3820(10) 0.070(4) Uani 1 1 d . . . . .
H00V H 0.161980 0.190795 0.324346 0.084 Uiso 1 1 calc R U . . .
C00W C 0.8150(16) 0.4077(14) -0.0309(9) 0.072(4) Uani 1 1 d . . . . .
H00W H 0.881200 0.453690 -0.074778 0.086 Uiso 1 1 calc R U . . .
C00X C -0.0280(15) 0.1394(10) 0.4139(11) 0.071(4) Uani 1 1 d . . . . .
C00Y C 0.7148(18) 0.2320(13) 0.0323(10) 0.076(4) Uani 1 1 d . . . . .
C00Z C -0.0945(15) 0.1262(11) 0.4996(12) 0.076(4) Uani 1 1 d . . . . .
C010 C 0.8246(17) 0.3010(14) -0.0296(10) 0.075(4) Uani 1 1 d . . . . .
C011 C 0.6271(17) 0.7254(12) 0.0754(10) 0.075(4) Uani 1 1 d . . . . .
H01A H 0.729896 0.747946 0.041796 0.112 Uiso 1 1 calc R U . . .
H01B H 0.616679 0.743078 0.131169 0.112 Uiso 1 1 calc R U . . .
H01C H 0.543192 0.763418 0.047461 0.112 Uiso 1 1 calc R U . . .
C012 C 0.6121(16) 0.2761(12) 0.0913(9) 0.067(3) Uani 1 1 d . . . . .
H012 H 0.537506 0.231093 0.130958 0.080 Uiso 1 1 calc R U . . .
C013 C 0.1496(15) 0.3069(11) 0.1756(9) 0.066(3) Uani 1 1 d . . . . .
C014 C -0.1152(17) 0.1045(13) 0.3522(11) 0.085(5) Uani 1 1 d . . . . .
H01D H -0.211269 0.149699 0.348035 0.127 Uiso 1 1 calc R U . . .
H01E H -0.143240 0.028449 0.372181 0.127 Uiso 1 1 calc R U . . .
H01F H -0.046929 0.112993 0.296732 0.127 Uiso 1 1 calc R U . . .
C015 C 0.0335(17) 0.2863(14) 0.1291(10) 0.078(4) Uani 1 1 d . . . . .
H01G H 0.038163 0.341919 0.077797 0.116 Uiso 1 1 calc R U . . .
H01H H -0.071807 0.287984 0.163868 0.116 Uiso 1 1 calc R U . . .
H01I H 0.055408 0.214838 0.114289 0.116 Uiso 1 1 calc R U . . .
C016 C 0.8246(14) 0.4237(11) 0.4161(9) 0.065(3) Uani 1 1 d . . . . .
H016 H 0.900916 0.441425 0.444992 0.078 Uiso 1 1 calc R U . . .
C017 C 0.4211(17) 0.3230(13) 0.6122(9) 0.072(4) Uani 1 1 d . . . . .
H01J H 0.342732 0.316371 0.664270 0.108 Uiso 1 1 calc R U . . .
H01K H 0.452099 0.398601 0.593013 0.108 Uiso 1 1 calc R U . . .
H01L H 0.513912 0.276904 0.622606 0.108 Uiso 1 1 calc R U . . .
C018 C 0.6858(14) 0.3806(11) 0.4610(9) 0.064(3) Uani 1 1 d . . . . .
H018 H 0.666895 0.366629 0.520681 0.077 Uiso 1 1 calc R U . . .
C019 C 0.5479(18) 0.0924(14) 0.2765(11) 0.080(4) Uani 1 1 d . . . . .
C01A C -0.2531(16) 0.0771(11) 0.5328(13) 0.086(5) Uani 1 1 d . . . . .
H01M H -0.276506 0.068118 0.594144 0.129 Uiso 1 1 calc R U . . .
H01N H -0.252405 0.006337 0.517239 0.129 Uiso 1 1 calc R U . . .
H01O H -0.333877 0.124892 0.508703 0.129 Uiso 1 1 calc R U . . .
C01B C 0.713(2) 0.1124(14) 0.0356(12) 0.091(5) Uani 1 1 d . . . . .
H01P H 0.705950 0.099690 -0.019988 0.137 Uiso 1 1 calc R U . . .
H01Q H 0.621910 0.081674 0.076661 0.137 Uiso 1 1 calc R U . . .
H01R H 0.810169 0.077766 0.052159 0.137 Uiso 1 1 calc R U . . .
C01C C 0.9439(19) 0.2498(16) -0.0903(11) 0.091(5) Uani 1 1 d . . . . .
H01S H 0.889156 0.213021 -0.122658 0.136 Uiso 1 1 calc R U . . .
H01T H 1.010608 0.197173 -0.059145 0.136 Uiso 1 1 calc R U . . .
H01U H 1.009675 0.306061 -0.128735 0.136 Uiso 1 1 calc R U . . .
C01D C 0.600(3) -0.0195(13) 0.2738(14) 0.108(6) Uani 1 1 d . . . . .
H01V H 0.687143 -0.020576 0.226087 0.162 Uiso 1 1 calc R U . . .
H01W H 0.512594 -0.060105 0.267367 0.162 Uiso 1 1 calc R U . . .
H01X H 0.636666 -0.052867 0.326083 0.162 Uiso 1 1 calc R U . . .
B1 B 0.244(3) 0.0115(16) 0.1733(14) 0.096(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 N1 2.060(11) . ?
Ir01 N003 2.079(10) . ?
Ir01 N005 2.143(10) . ?
Ir01 N006 2.139(10) . ?
Ir01 C009 1.992(10) . ?
Ir01 C00A 2.003(11) . ?
N1 C00D 1.389(16) . ?
N1 C00N 1.374(14) . ?
N003 C00E 1.373(15) . ?
N003 C00K 1.372(16) . ?
F004 B1 1.37(3) . ?
N005 C019 1.132(18) . ?
N006 C013 1.127(15) . ?
N007 C00O 1.341(19) . ?
N007 C00S 1.342(18) . ?
F008 B1 1.40(2) . ?
C009 C00G 1.410(18) . ?
C009 C00I 1.391(17) . ?
C00A C00J 1.405(18) . ?
C00A C00M 1.379(17) . ?
F00B B1 1.38(3) . ?
N2 C00R 1.326(17) . ?
N2 C00U 1.366(17) . ?
C00D C00U 1.40(2) . ?
C00D C00V 1.414(19) . ?
C00E C00M 1.472(18) . ?
C00E C00O 1.422(19) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.371(18) . ?
C00F C00P 1.39(2) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.385(15) . ?
F00H B1 1.31(3) . ?
C00I C00N 1.464(17) . ?
C00I C018 1.414(15) . ?
C00J H00J 0.9500 . ?
C00K C00S 1.39(2) . ?
C00K C012 1.427(19) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.427(18) . ?
C00L C00P 1.37(2) . ?
C00N C00R 1.424(19) . ?
C00O C011 1.50(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C016 1.374(19) . ?
C00R C017 1.526(18) . ?
C00S C00W 1.43(2) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.385(19) . ?
C00T C00Z 1.39(2) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.386(19) . ?
C00W H00W 0.9500 . ?
C00W C010 1.34(2) . ?
C00X C00Z 1.40(2) . ?
C00X C014 1.53(2) . ?
C00Y C010 1.44(2) . ?
C00Y C012 1.37(2) . ?
C00Y C01B 1.50(2) . ?
C00Z C01A 1.50(2) . ?
C010 C01C 1.51(2) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 0.9500 . ?
C013 C015 1.445(17) . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H016 0.9500 . ?
C016 C018 1.37(2) . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 H018 0.9500 . ?
C019 C01D 1.46(2) . ?
C01A H01M 0.9800 . ?
C01A H01N 0.9800 . ?
C01A H01O 0.9800 . ?
C01B H01P 0.9800 . ?
C01B H01Q 0.9800 . ?
C01B H01R 0.9800 . ?
C01C H01S 0.9800 . ?
C01C H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01D H01V 0.9800 . ?
C01D H01W 0.9800 . ?
C01D H01X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir01 N003 169.1(4) . . ?
N1 Ir01 N005 84.2(4) . . ?
N1 Ir01 N006 104.9(4) . . ?
N003 Ir01 N005 103.3(4) . . ?
N003 Ir01 N006 83.2(4) . . ?
N006 Ir01 N005 89.7(4) . . ?
C009 Ir01 N1 78.7(4) . . ?
C009 Ir01 N003 92.9(4) . . ?
C009 Ir01 N005 93.0(4) . . ?
C009 Ir01 N006 175.7(4) . . ?
C009 Ir01 C00A 86.6(4) . . ?
C00A Ir01 N1 93.3(4) . . ?
C00A Ir01 N003 79.2(4) . . ?
C00A Ir01 N005 177.5(5) . . ?
C00A Ir01 N006 90.8(4) . . ?
C00D N1 Ir01 126.6(8) . . ?
C00N N1 Ir01 115.6(8) . . ?
C00N N1 C00D 117.4(11) . . ?
C00E N003 Ir01 114.7(8) . . ?
C00K N003 Ir01 127.1(9) . . ?
C00K N003 C00E 117.7(11) . . ?
C019 N005 Ir01 175.8(14) . . ?
C013 N006 Ir01 176.7(12) . . ?
C00O N007 C00S 117.8(13) . . ?
C00G C009 Ir01 125.4(9) . . ?
C00I C009 Ir01 117.2(8) . . ?
C00I C009 C00G 117.3(9) . . ?
C00J C00A Ir01 125.1(8) . . ?
C00M C00A Ir01 116.1(9) . . ?
C00M C00A C00J 118.8(10) . . ?
C00R N2 C00U 118.1(12) . . ?
N1 C00D C00U 121.6(11) . . ?
N1 C00D C00V 120.9(13) . . ?
C00U C00D C00V 117.5(12) . . ?
N003 C00E C00M 112.6(10) . . ?
N003 C00E C00O 119.5(12) . . ?
C00O C00E C00M 127.9(11) . . ?
C00J C00F H00F 119.9 . . ?
C00J C00F C00P 120.1(13) . . ?
C00P C00F H00F 119.9 . . ?
C009 C00G H00G 119.3 . . ?
C00Q C00G C009 121.4(13) . . ?
C00Q C00G H00G 119.3 . . ?
C009 C00I C00N 113.8(9) . . ?
C009 C00I C018 121.1(11) . . ?
C018 C00I C00N 125.0(12) . . ?
C00A C00J H00J 119.6 . . ?
C00F C00J C00A 120.7(11) . . ?
C00F C00J H00J 119.6 . . ?
N003 C00K C00S 120.0(12) . . ?
N003 C00K C012 121.5(13) . . ?
C00S C00K C012 118.5(12) . . ?
C00M C00L H00L 120.6 . . ?
C00P C00L H00L 120.6 . . ?
C00P C00L C00M 118.9(13) . . ?
C00A C00M C00E 115.4(10) . . ?
C00A C00M C00L 120.4(12) . . ?
C00L C00M C00E 124.1(12) . . ?
N1 C00N C00I 113.2(11) . . ?
N1 C00N C00R 118.7(10) . . ?
C00R C00N C00I 128.1(10) . . ?
N007 C00O C00E 121.7(12) . . ?
N007 C00O C011 114.2(13) . . ?
C00E C00O C011 124.0(13) . . ?
C00F C00P H00P 119.5 . . ?
C00L C00P C00F 121.0(13) . . ?
C00L C00P H00P 119.5 . . ?
C00G C00Q H00Q 120.1 . . ?
C016 C00Q C00G 119.8(12) . . ?
C016 C00Q H00Q 120.1 . . ?
N2 C00R C00N 123.5(11) . . ?
N2 C00R C017 112.7(12) . . ?
C00N C00R C017 123.7(12) . . ?
N007 C00S C00K 122.7(13) . . ?
N007 C00S C00W 119.0(13) . . ?
C00K C00S C00W 118.2(13) . . ?
C00U C00T H00T 119.2 . . ?
C00U C00T C00Z 121.7(15) . . ?
C00Z C00T H00T 119.2 . . ?
N2 C00U C00D 120.4(12) . . ?
N2 C00U C00T 118.6(14) . . ?
C00T C00U C00D 121.0(13) . . ?
C00D C00V H00V 119.7 . . ?
C00X C00V C00D 120.5(15) . . ?
C00X C00V H00V 119.7 . . ?
C00S C00W H00W 118.4 . . ?
C010 C00W C00S 123.2(15) . . ?
C010 C00W H00W 118.4 . . ?
C00V C00X C00Z 121.3(13) . . ?
C00V C00X C014 117.7(15) . . ?
C00Z C00X C014 121.0(12) . . ?
C010 C00Y C01B 121.8(15) . . ?
C012 C00Y C010 119.2(14) . . ?
C012 C00Y C01B 118.9(16) . . ?
C00T C00Z C00X 117.5(12) . . ?
C00T C00Z C01A 121.8(17) . . ?
C00X C00Z C01A 120.6(15) . . ?
C00W C010 C00Y 118.6(14) . . ?
C00W C010 C01C 123.0(17) . . ?
C00Y C010 C01C 118.4(16) . . ?
C00O C011 H01A 109.5 . . ?
C00O C011 H01B 109.5 . . ?
C00O C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00K C012 H012 119.2 . . ?
C00Y C012 C00K 121.7(15) . . ?
C00Y C012 H012 119.2 . . ?
N006 C013 C015 177.8(15) . . ?
C00X C014 H01D 109.5 . . ?
C00X C014 H01E 109.5 . . ?
C00X C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C013 C015 H01G 109.5 . . ?
C013 C015 H01H 109.5 . . ?
C013 C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00Q C016 H016 119.5 . . ?
C018 C016 C00Q 121.0(11) . . ?
C018 C016 H016 119.5 . . ?
C00R C017 H01J 109.5 . . ?
C00R C017 H01K 109.5 . . ?
C00R C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C00I C018 H018 120.3 . . ?
C016 C018 C00I 119.4(13) . . ?
C016 C018 H018 120.3 . . ?
N005 C019 C01D 176.2(19) . . ?
C00Z C01A H01M 109.5 . . ?
C00Z C01A H01N 109.5 . . ?
C00Z C01A H01O 109.5 . . ?
H01M C01A H01N 109.5 . . ?
H01M C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C00Y C01B H01P 109.5 . . ?
C00Y C01B H01Q 109.5 . . ?
C00Y C01B H01R 109.5 . . ?
H01P C01B H01Q 109.5 . . ?
H01P C01B H01R 109.5 . . ?
H01Q C01B H01R 109.5 . . ?
C010 C01C H01S 109.5 . . ?
C010 C01C H01T 109.5 . . ?
C010 C01C H01U 109.5 . . ?
H01S C01C H01T 109.5 . . ?
H01S C01C H01U 109.5 . . ?
H01T C01C H01U 109.5 . . ?
C019 C01D H01V 109.5 . . ?
C019 C01D H01W 109.5 . . ?
C019 C01D H01X 109.5 . . ?
H01V C01D H01W 109.5 . . ?
H01V C01D H01X 109.5 . . ?
H01W C01D H01X 109.5 . . ?
F004 B1 F008 106.9(19) . . ?
F004 B1 F00B 106.8(19) . . ?
F00B B1 F008 106.1(15) . . ?
F00H B1 F004 112.9(15) . . ?
F00H B1 F008 114(2) . . ?
F00H B1 F00B 110(2) . . ?

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 N1 C00D C00U -166.6(8) . . . . ?
Ir01 N1 C00D C00V 14.6(16) . . . . ?
Ir01 N1 C00N C00I -12.2(11) . . . . ?
Ir01 N1 C00N C00R 167.5(7) . . . . ?
Ir01 N003 C00E C00M -15.3(10) . . . . ?
Ir01 N003 C00E C00O 162.7(7) . . . . ?
Ir01 N003 C00K C00S -161.2(8) . . . . ?
Ir01 N003 C00K C012 18.8(13) . . . . ?
Ir01 C009 C00G C00Q 178.0(9) . . . . ?
Ir01 C009 C00I C00N 4.4(13) . . . . ?
Ir01 C009 C00I C018 -178.0(9) . . . . ?
Ir01 C00A C00J C00F -176.5(8) . . . . ?
Ir01 C00A C00M C00E 1.6(11) . . . . ?
Ir01 C00A C00M C00L 177.3(8) . . . . ?
N1 C00D C00U N2 -1.7(17) . . . . ?
N1 C00D C00U C00T 177.0(11) . . . . ?
N1 C00D C00V C00X -174.7(11) . . . . ?
N1 C00N C00R N2 1.9(16) . . . . ?
N1 C00N C00R C017 -174.3(11) . . . . ?
N003 C00E C00M C00A 9.2(12) . . . . ?
N003 C00E C00M C00L -166.3(10) . . . . ?
N003 C00E C00O N007 3.3(15) . . . . ?
N003 C00E C00O C011 -172.4(10) . . . . ?
N003 C00K C00S N007 -4.1(16) . . . . ?
N003 C00K C00S C00W 173.2(9) . . . . ?
N003 C00K C012 C00Y -172.2(10) . . . . ?
N007 C00S C00W C010 177.7(11) . . . . ?
C009 C00G C00Q C016 -1.6(19) . . . . ?
C009 C00I C00N N1 5.2(14) . . . . ?
C009 C00I C00N C00R -174.4(10) . . . . ?
C009 C00I C018 C016 1.2(19) . . . . ?
C00D N1 C00N C00I 174.9(10) . . . . ?
C00D N1 C00N C00R -5.4(14) . . . . ?
C00D C00V C00X C00Z -3.1(19) . . . . ?
C00D C00V C00X C014 175.8(12) . . . . ?
C00E N003 C00K C00S 9.8(13) . . . . ?
C00E N003 C00K C012 -170.2(9) . . . . ?
C00G C009 C00I C00N -178.4(10) . . . . ?
C00G C009 C00I C018 -0.8(17) . . . . ?
C00G C00Q C016 C018 2(2) . . . . ?
C00I C009 C00G C00Q 1.0(17) . . . . ?
C00I C00N C00R N2 -178.4(11) . . . . ?
C00I C00N C00R C017 5.4(18) . . . . ?
C00J C00A C00M C00E -177.7(9) . . . . ?
C00J C00A C00M C00L -2.0(15) . . . . ?
C00J C00F C00P C00L -0.1(18) . . . . ?
C00K N003 C00E C00M 172.6(8) . . . . ?
C00K N003 C00E C00O -9.4(13) . . . . ?
C00K C00S C00W C010 0.3(17) . . . . ?
C00M C00A C00J C00F 2.7(15) . . . . ?
C00M C00E C00O N007 -179.1(10) . . . . ?
C00M C00E C00O C011 5.2(17) . . . . ?
C00M C00L C00P C00F 0.8(18) . . . . ?
C00N N1 C00D C00U 5.4(15) . . . . ?
C00N N1 C00D C00V -173.4(11) . . . . ?
C00N C00I C018 C016 178.4(11) . . . . ?
C00O N007 C00S C00K -2.3(16) . . . . ?
C00O N007 C00S C00W -179.5(10) . . . . ?
C00O C00E C00M C00A -168.6(10) . . . . ?
C00O C00E C00M C00L 15.9(17) . . . . ?
C00P C00F C00J C00A -1.6(16) . . . . ?
C00P C00L C00M C00A 0.3(17) . . . . ?
C00P C00L C00M C00E 175.6(11) . . . . ?
C00Q C016 C018 C00I -2(2) . . . . ?
C00R N2 C00U C00D -2.0(17) . . . . ?
C00R N2 C00U C00T 179.3(11) . . . . ?
C00S N007 C00O C00E 2.6(15) . . . . ?
C00S N007 C00O C011 178.8(10) . . . . ?
C00S C00K C012 C00Y 7.8(16) . . . . ?
C00S C00W C010 C00Y 5.5(18) . . . . ?
C00S C00W C010 C01C -175.1(11) . . . . ?
C00U N2 C00R C00N 1.9(17) . . . . ?
C00U N2 C00R C017 178.5(11) . . . . ?
C00U C00D C00V C00X 6.4(18) . . . . ?
C00U C00T C00Z C00X 4.9(19) . . . . ?
C00U C00T C00Z C01A -176.7(12) . . . . ?
C00V C00D C00U N2 177.2(11) . . . . ?
C00V C00D C00U C00T -4.2(17) . . . . ?
C00V C00X C00Z C00T -2.6(19) . . . . ?
C00V C00X C00Z C01A 179.0(12) . . . . ?
C00Z C00T C00U N2 177.1(12) . . . . ?
C00Z C00T C00U C00D -1.5(19) . . . . ?
C010 C00Y C012 C00K -2.0(17) . . . . ?
C012 C00K C00S N007 175.9(10) . . . . ?
C012 C00K C00S C00W -6.8(15) . . . . ?
C012 C00Y C010 C00W -4.6(17) . . . . ?
C012 C00Y C010 C01C 176.0(11) . . . . ?
C014 C00X C00Z C00T 178.5(12) . . . . ?
C014 C00X C00Z C01A 0.1(19) . . . . ?
C018 C00I C00N N1 -172.2(11) . . . . ?
C018 C00I C00N C00R 8.2(19) . . . . ?
C01B C00Y C010 C00W 177.2(12) . . . . ?
C01B C00Y C010 C01C -2.2(18) . . . . ?
C01B C00Y C012 C00K 176.2(12) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.974
_oxdiff_exptl_absorpt_empirical_full_min 0.330
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sjp2310
_database_code_depnum_ccdc_archive 'CCDC 2295692'
loop_
_audit_author_name
_audit_author_address
'Richard Knighton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_sjp2310             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note
RESPONSE: The unit cell is reasonably large. The missing reflections are likely obscured by the beamstop
;
# Added during the CSD deposition process: Monday 18 September 2023 04:17 PM
# end Validation Reply Form

_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H45 Au N8 P Ru, 3(F6 P)'
_chemical_formula_sum            'C53 H45 Au F18 N8 P4 Ru'
_chemical_formula_weight         1557.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c53 h46 n8 P4 F18  Au Ru '
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'
Au Au -2.0133 8.8022 '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'
N N 0.0061 0.0033 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   13.5010(3)
_cell_length_b                   21.5970(4)
_cell_length_c                   20.6880(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.515(2)
_cell_angle_gamma                90
_cell_volume                     5965.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2620
_cell_measurement_theta_min      3.4090
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 19 -14 0.0430
10 -19 14 0.0310
11 -12 -23 0.1145
-11 12 23 0.0785
16 13 8 0.1892
-5 -15 -23 0.1557
-15 -13 -10 0.1847
-16 2 20 0.1301
8 -13 21 0.0450
15 -7 -20 0.1423

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method MeCn/MeOH
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.4908 18.8828 -13.7244 -0.1750 0.9390 0.2961
10.4908 -18.8828 13.7244 0.1750 -0.9390 -0.2961
11.0980 -12.2175 -22.9016 -0.5829 -0.4977 0.6422
-11.0980 12.2175 22.9016 0.5829 0.4977 -0.6422
15.5947 12.5531 7.9553 -0.5917 -0.3227 -0.7388
-5.2687 -15.0687 -22.5710 0.0262 0.0154 0.9995
-14.5078 -13.3415 -10.4552 0.5238 0.2858 0.8025
-15.7417 2.3879 19.6241 0.8389 0.4559 -0.2973
7.6517 -13.3295 21.4583 0.3184 -0.7693 -0.5539
15.0089 -7.0462 -20.0030 -0.7474 -0.5378 0.3981

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62240
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.915
_diffrn_reflns_theta_min         3.432
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5082
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     71.00  97.00   1.00   41.86    --   10.51 178.00-150.00   26
  2  ω    -44.00  11.00   1.00   41.86    --  -11.44  77.00   0.00   55
  3  ω      0.00  29.00   1.00   41.86    --  -11.44  38.00 -30.00   29
  4  ω    -84.00 -17.00   1.00   41.86    --  -11.44 -38.00  90.00   67
  5  ω    -54.00  54.00   1.00   41.86    --  -11.44   0.00-180.00  108
  6  ω    -36.00  63.00   1.00   41.86    --  -11.44  38.00-120.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0341361000
_diffrn_orient_matrix_UB_12      -0.0156752000
_diffrn_orient_matrix_UB_13      0.0172746000
_diffrn_orient_matrix_UB_21      -0.0356781000
_diffrn_orient_matrix_UB_22      0.0238765000
_diffrn_orient_matrix_UB_23      -0.0082949000
_diffrn_orient_matrix_UB_31      -0.0195919000
_diffrn_orient_matrix_UB_32      -0.0162029000
_diffrn_orient_matrix_UB_33      -0.0288936000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10255
_reflns_number_total             15106
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         15106
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.044
_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)+(0.0307P)²+3.3783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P004-F3 \\sim P004-F3A
 with sigma of 0.02
 P004-F5 \\sim P004-F5A
 with sigma of 0.02
 P004-F6 \\sim P004-F6A
 with sigma of 0.02
 P004-F9 \\sim P004-F9A
 with sigma of 0.02
 P005-F012 \\sim P005-F2
 with sigma of 0.02
 P005-F019 \\sim P005-F1
 with sigma of 0.02
 P005-F025 \\sim P005-F4
 with sigma of 0.02
 P005-F026 \\sim P005-F0
 with sigma of 0.02
 P006-F016 \\sim P006-F8
 with sigma of 0.02
 P006-F01R \\sim P006-F01S
 with sigma of 0.02
 P006-F028 \\sim P006-F7
 with sigma of 0.02
 P006-F02B \\sim P006-F02C
 with sigma of 0.02
 C65-C66 \\sim C64-C63
 with sigma of 0.02
 C60-C61 \\sim C69-C68
 with sigma of 0.02
 C61-C62 \\sim C68-C67
 with sigma of 0.02
 C66-C62 \\sim C63-C67
 with sigma of 0.02
 P46-C65 \\sim P46-C64
 with sigma of 0.04
 P46-C60 \\sim P46-C69
 with sigma of 0.04
 C65-C60 \\sim C64-C69
 with sigma of 0.04
 C65-C62 \\sim C64-C67
 with sigma of 0.04
 C60-C62 \\sim C69-C67
 with sigma of 0.04
 C61-C66 \\sim C68-C63
 with sigma of 0.04
3. Rigid bond restraints
 F6, P004, F9, F5, F00E, F00F, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F6 \\sim P004 \\sim F9 \\sim F5 \\sim F00E \\sim F00F \\sim F3: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(F6) \\sim Ueq, Uanis(P004) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(F00E) \\sim Ueq, Uanis(F00F) \\sim Ueq, Uanis(F3) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C65) = Uanis(C60) = Uanis(C61) = Uanis(C66) = Uanis(C62) = Uanis(C68) =
Uanis(C67) = Uanis(C63) = Uanis(C64) = Uanis(C69) = Uanis(C59)
5. Rigid body (RIGU) restrains
 F6, P004, F9, F5, F00E, F00F, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F9A)=Sof(F3A)=Sof(F6A)=Sof(F5A)=1-FVAR(1)
 Sof(F3)=Sof(F5)=Sof(F6)=Sof(F9)=FVAR(1)
 Sof(F0)=Sof(F1)=Sof(F2)=Sof(F4)=1-FVAR(2)
 Sof(F012)=Sof(F019)=Sof(F025)=Sof(F026)=FVAR(2)
 Sof(F02C)=Sof(F7)=Sof(F01S)=Sof(F8)=1-FVAR(3)
 Sof(F016)=Sof(F01R)=Sof(F028)=Sof(F02B)=FVAR(3)
 Sof(C68)=Sof(H68)=Sof(C67)=Sof(H67)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=
 Sof(C69)=Sof(H69)=1-FVAR(4)
 Sof(C65)=Sof(H65)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C66)=Sof(H66)=
 Sof(C62)=Sof(H62)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
7.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C27(H27), C40(H40), C3(H3), C24(H24), C5(H5), C41(H41), C9(H9),
 C54(H54), C49(H49), C52(H52), C21(H21), C23(H23), C12(H12), C4(H4), C50(H50),
 C55(H55), C11(H11), C10(H10), C28(H28), C48(H48), C6(H6), C30(H30), C15(H15),
 C22(H22), C34(H34), C58(H58), C33(H33), C17(H17), C16(H16), C56(H56), C18(H18),
  C51(H51), C29(H29), C57(H57), C65(H65), C60(H60), C61(H61), C66(H66),
 C62(H62), C68(H68), C67(H67), C63(H63), C69(H69)
7.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au45 Au 0.46645(2) 0.70509(2) 0.42831(2) 0.04996(6) Uani 1 1 d . . . . .
Ru1 Ru 0.87435(2) 0.70027(2) 0.34489(2) 0.03399(7) Uani 1 1 d . . . . .
P46 P 0.39762(9) 0.80031(4) 0.40214(5) 0.0542(3) Uani 1 1 d D . . . .
P004 P 0.88760(8) 0.84995(5) 0.12947(5) 0.0532(3) Uani 1 1 d D U . . .
P005 P 0.34067(9) 0.56218(5) 0.15095(6) 0.0577(3) Uani 1 1 d D . . . .
P006 P 0.92107(10) 0.56880(6) 0.62303(6) 0.0686(3) Uani 1 1 d D . . . .
N26 N 0.9346(2) 0.78675(12) 0.36773(14) 0.0409(7) Uani 1 1 d . . . . .
N37 N 0.8161(2) 0.72090(12) 0.42781(12) 0.0359(6) Uani 1 1 d . . . . .
N2 N 0.9445(2) 0.67611(12) 0.26602(13) 0.0389(6) Uani 1 1 d . . . . .
N13 N 1.0057(2) 0.66128(12) 0.39109(14) 0.0411(7) Uani 1 1 d . . . . .
N39 N 0.6059(2) 0.60912(12) 0.49757(13) 0.0400(7) Uani 1 1 d . . . . .
N25 N 0.7982(2) 0.61896(12) 0.32301(13) 0.0379(6) Uani 1 1 d . . . . .
N14 N 0.7439(2) 0.73188(13) 0.29096(13) 0.0401(7) Uani 1 1 d . . . . .
F00E F 0.7964(2) 0.80366(12) 0.12068(16) 0.0909(9) Uani 1 1 d . U . . .
F00F F 0.9804(2) 0.89518(14) 0.13761(17) 0.1111(12) Uani 1 1 d . U . . .
N42 N 0.5151(2) 0.56690(14) 0.41691(15) 0.0500(8) Uani 1 1 d . . . . .
F00H F 0.2506(2) 0.60339(15) 0.11957(14) 0.0993(10) Uani 1 1 d . . . . .
C36 C 0.7554(3) 0.68402(15) 0.45682(16) 0.0387(8) Uani 1 1 d . . . . .
H36 H 0.737752 0.645880 0.437631 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5305(3) 0.62075(15) 0.44885(16) 0.0407(8) Uani 1 1 d . . . . .
C31 C 0.9053(3) 0.81472(17) 0.42059(18) 0.0491(9) Uani 1 1 d . . . . .
C20 C 0.7085(3) 0.62446(16) 0.28366(18) 0.0476(9) Uani 1 1 d . . . . .
F00M F 0.4337(3) 0.52373(16) 0.18366(18) 0.1270(14) Uani 1 1 d . . . . .
C32 C 0.8410(3) 0.77649(16) 0.45577(18) 0.0475(9) Uani 1 1 d . . . . .
C27 C 0.9946(3) 0.81883(17) 0.3340(2) 0.0531(10) Uani 1 1 d . . . . .
H27 H 1.017643 0.799709 0.298781 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7181(3) 0.69908(16) 0.51281(17) 0.0431(8) Uani 1 1 d . . . . .
C47 C 0.3177(3) 0.79743(17) 0.32369(18) 0.0507(10) Uani 1 1 d . . . . .
C38 C 0.6510(3) 0.65597(16) 0.54350(16) 0.0435(8) Uani 1 1 d . . . . .
H38A H 0.689710 0.635692 0.580820 0.052 Uiso 1 1 calc R U . . .
H38B H 0.598476 0.679762 0.559162 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6374(3) 0.54908(17) 0.4957(2) 0.0556(10) Uani 1 1 d . . . . .
H40 H 0.688794 0.530403 0.523919 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6764(3) 0.68825(17) 0.26756(19) 0.0494(9) Uani 1 1 d . . . . .
C53 C 0.3174(3) 0.82890(17) 0.45834(18) 0.0570(11) Uani 1 1 d . . . . .
C3 C 0.9035(3) 0.68011(17) 0.20271(18) 0.0498(9) Uani 1 1 d . . . . .
H3 H 0.844852 0.702770 0.191904 0.060 Uiso 1 1 calc R U . . .
C7 C 1.0304(3) 0.64324(16) 0.28077(18) 0.0457(9) Uani 1 1 d . . . . .
C8 C 1.0690(3) 0.64027(16) 0.35109(19) 0.0476(9) Uani 1 1 d . . . . .
F00Y F 0.8143(2) 0.54064(18) 0.62634(19) 0.1263(13) Uani 1 1 d . . . . .
C24 C 0.8319(3) 0.56182(16) 0.33937(19) 0.0499(9) Uani 1 1 d . . . . .
H24 H 0.892731 0.557648 0.366708 0.060 Uiso 1 1 calc R U . . .
C5 C 1.0300(4) 0.6178(2) 0.1687(2) 0.0728(13) Uani 1 1 d . . . . .
H5 H 1.058204 0.597812 0.136060 0.087 Uiso 1 1 calc R U . . .
C41 C 0.5799(3) 0.52265(18) 0.4453(2) 0.0649(12) Uani 1 1 d . . . . .
H41 H 0.583091 0.481682 0.431944 0.078 Uiso 1 1 calc R U . . .
F012 F 0.3650(11) 0.5511(5) 0.0803(4) 0.105(4) Uani 0.64(2) 1 d D . P A 1
C9 C 1.1627(3) 0.6181(2) 0.3758(2) 0.0665(12) Uani 1 1 d . . . . .
H9 H 1.206238 0.605219 0.347616 0.080 Uiso 1 1 calc R U . . .
C54 C 0.2681(4) 0.7874(2) 0.4924(2) 0.0716(13) Uani 1 1 d . . . . .
H54 H 0.280462 0.745241 0.488628 0.086 Uiso 1 1 calc R U . . .
C49 C 0.1928(3) 0.8401(2) 0.2415(2) 0.0665(12) Uani 1 1 d . . . . .
H49 H 0.152753 0.873266 0.225109 0.080 Uiso 1 1 calc R U . . .
F016 F 0.941(3) 0.5281(12) 0.5686(13) 0.260(19) Uani 0.297(18) 1 d D . P B 1
C52 C 0.3117(4) 0.74309(19) 0.2880(2) 0.0663(12) Uani 1 1 d . . . . .
H52 H 0.352610 0.709898 0.303070 0.080 Uiso 1 1 calc R U . . .
C44 C 0.4385(4) 0.5560(2) 0.3600(2) 0.0737(13) Uani 1 1 d . . . . .
H44A H 0.383534 0.533629 0.373312 0.111 Uiso 1 1 calc R U . . .
H44B H 0.466886 0.532220 0.328019 0.111 Uiso 1 1 calc R U . . .
H44C H 0.415083 0.594957 0.341311 0.111 Uiso 1 1 calc R U . . .
F019 F 0.3061(9) 0.5752(6) 0.2191(4) 0.106(4) Uani 0.64(2) 1 d D . P A 1
C21 C 0.6548(4) 0.5728(2) 0.2608(2) 0.0715(13) Uani 1 1 d . . . . .
H21 H 0.593592 0.577352 0.234008 0.086 Uiso 1 1 calc R U . . .
C23 C 0.7805(4) 0.50933(18) 0.3175(2) 0.0684(13) Uani 1 1 d . . . . .
H23 H 0.806121 0.470421 0.329893 0.082 Uiso 1 1 calc R U . . .
C12 C 1.0346(3) 0.65722(17) 0.45554(19) 0.0530(10) Uani 1 1 d . . . . .
H12 H 0.990732 0.670526 0.483342 0.064 Uiso 1 1 calc R U . . .
C4 C 0.9449(3) 0.6521(2) 0.1535(2) 0.0614(11) Uani 1 1 d . . . . .
H4 H 0.915291 0.656506 0.110228 0.074 Uiso 1 1 calc R U . . .
C50 C 0.1872(4) 0.7856(2) 0.2091(2) 0.0700(13) Uani 1 1 d . . . . .
H50 H 0.141636 0.781271 0.170978 0.084 Uiso 1 1 calc R U . . .
C55 C 0.2008(5) 0.8067(3) 0.5321(3) 0.0902(16) Uani 1 1 d . . . . .
H55 H 0.167272 0.777705 0.554100 0.108 Uiso 1 1 calc R U . . .
C11 C 1.1266(4) 0.6342(2) 0.4827(2) 0.0690(13) Uani 1 1 d . . . . .
H11 H 1.144171 0.631565 0.527767 0.083 Uiso 1 1 calc R U . . .
C10 C 1.1915(4) 0.6152(2) 0.4419(3) 0.0743(14) Uani 1 1 d . . . . .
H10 H 1.254744 0.600482 0.459006 0.089 Uiso 1 1 calc R U . . .
C28 C 1.0236(4) 0.87848(19) 0.3489(2) 0.0665(12) Uani 1 1 d . . . . .
H28 H 1.063581 0.899646 0.323354 0.080 Uiso 1 1 calc R U . . .
C48 C 0.2589(3) 0.8465(2) 0.29964(19) 0.0624(11) Uani 1 1 d . . . . .
H48 H 0.263071 0.883900 0.322105 0.075 Uiso 1 1 calc R U . . .
C6 C 1.0736(3) 0.6132(2) 0.2331(2) 0.0663(12) Uani 1 1 d . . . . .
H6 H 1.131607 0.590038 0.244356 0.080 Uiso 1 1 calc R U . . .
C30 C 0.9339(4) 0.87435(18) 0.4383(2) 0.0670(12) Uani 1 1 d . . . . .
H30 H 0.913040 0.892556 0.474703 0.080 Uiso 1 1 calc R U . . .
F01N F 1.0259(3) 0.5980(2) 0.6185(2) 0.1388(14) Uani 1 1 d . . . . .
C15 C 0.7206(3) 0.79150(17) 0.2767(2) 0.0566(11) Uani 1 1 d . . . . .
H15 H 0.766406 0.821975 0.292664 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6908(4) 0.5150(2) 0.2772(2) 0.0807(15) Uani 1 1 d . . . . .
H22 H 0.654999 0.480036 0.261300 0.097 Uiso 1 1 calc R U . . .
C34 C 0.7455(4) 0.7557(2) 0.5405(2) 0.0691(13) Uani 1 1 d . . . . .
H34 H 0.721831 0.767903 0.578561 0.083 Uiso 1 1 calc R U . . .
F01R F 0.8909(19) 0.6246(13) 0.5811(16) 0.156(12) Uani 0.297(18) 1 d D . P B 1
C58 C 0.3000(4) 0.8919(2) 0.4661(2) 0.0798(15) Uani 1 1 d . . . . .
H58 H 0.333990 0.921131 0.444624 0.096 Uiso 1 1 calc R U . . .
C33 C 0.8072(4) 0.7940(2) 0.5124(2) 0.0742(14) Uani 1 1 d . . . . .
H33 H 0.826277 0.831926 0.531627 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5640(4) 0.7652(3) 0.2173(3) 0.0877(16) Uani 1 1 d . . . . .
H17 H 0.503152 0.776342 0.192900 0.105 Uiso 1 1 calc R U . . .
C16 C 0.6324(4) 0.8093(2) 0.2397(2) 0.0748(14) Uani 1 1 d . . . . .
H16 H 0.619689 0.850906 0.230089 0.090 Uiso 1 1 calc R U . . .
C56 C 0.1831(5) 0.8686(3) 0.5391(3) 0.0951(18) Uani 1 1 d . . . . .
H56 H 0.138297 0.881829 0.566247 0.114 Uiso 1 1 calc R U . . .
C18 C 0.5856(3) 0.7039(2) 0.2312(3) 0.0764(15) Uani 1 1 d . . . . .
H18 H 0.539427 0.673312 0.216206 0.092 Uiso 1 1 calc R U . . .
C51 C 0.2467(4) 0.7372(2) 0.2309(2) 0.0746(14) Uani 1 1 d . . . . .
H51 H 0.243363 0.700379 0.207341 0.090 Uiso 1 1 calc R U . . .
C29 C 0.9931(4) 0.90663(19) 0.4017(2) 0.0705(13) Uani 1 1 d . . . . .
H29 H 1.012342 0.947081 0.412714 0.085 Uiso 1 1 calc R U . . .
C57 C 0.2319(5) 0.9107(2) 0.5058(3) 0.0940(19) Uani 1 1 d . . . . .
H57 H 0.219104 0.952743 0.510068 0.113 Uiso 1 1 calc R U . . .
F025 F 0.2862(12) 0.4996(4) 0.1459(6) 0.129(5) Uani 0.64(2) 1 d D . P A 1
F026 F 0.4008(10) 0.6230(4) 0.1532(8) 0.133(5) Uani 0.64(2) 1 d D . P A 1
F028 F 0.924(2) 0.6096(13) 0.6854(9) 0.145(12) Uani 0.297(18) 1 d D . P B 1
F02B F 0.9556(15) 0.5119(9) 0.6689(15) 0.137(12) Uani 0.297(18) 1 d D . P B 1
F3 F 0.8102(6) 0.9035(4) 0.1025(4) 0.078(3) Uani 0.488(12) 1 d D U P C 1
F5 F 0.9619(6) 0.8029(3) 0.1623(6) 0.097(4) Uani 0.488(12) 1 d D U P C 1
F6 F 0.9095(8) 0.8394(7) 0.0625(5) 0.130(4) Uani 0.488(12) 1 d D U P C 1
F9 F 0.8609(8) 0.8692(4) 0.2016(3) 0.108(3) Uani 0.488(12) 1 d D U P C 1
F9A F 0.9169(9) 0.8231(5) 0.1987(3) 0.125(5) Uani 0.512(12) 1 d D . P C 2
F3A F 0.8270(8) 0.9026(4) 0.1456(8) 0.154(7) Uani 0.512(12) 1 d D . P C 2
F6A F 0.8654(8) 0.8666(5) 0.0540(4) 0.107(4) Uani 0.512(12) 1 d D . P C 2
F5A F 0.9531(5) 0.7918(2) 0.1045(5) 0.086(3) Uani 0.512(12) 1 d D . P C 2
F0 F 0.4225(15) 0.6039(16) 0.1284(17) 0.166(13) Uani 0.36(2) 1 d D . P A 2
F1 F 0.363(2) 0.5985(13) 0.2161(9) 0.138(10) Uani 0.36(2) 1 d D . P A 2
F2 F 0.338(2) 0.5258(17) 0.0875(11) 0.184(14) Uani 0.36(2) 1 d D . P A 2
F4 F 0.2541(12) 0.5240(10) 0.1711(19) 0.179(11) Uani 0.36(2) 1 d D . P A 2
F02C F 0.9583(5) 0.5071(3) 0.5969(5) 0.114(3) Uani 0.703(18) 1 d D . P B 2
F7 F 0.9637(8) 0.5497(9) 0.6925(4) 0.184(6) Uani 0.703(18) 1 d D . P B 2
F01S F 0.8775(7) 0.6294(4) 0.6473(8) 0.153(5) Uani 0.703(18) 1 d D . P B 2
F8 F 0.8790(6) 0.5874(5) 0.5507(3) 0.110(3) Uani 0.703(18) 1 d D . P B 2
C65 C 0.5058(10) 0.8919(6) 0.3437(9) 0.0773(10) Uani 0.510(10) 1 d D . P D 2
H65 H 0.463337 0.884322 0.304860 0.093 Uiso 0.510(10) 1 calc R U P D 2
C60 C 0.5409(8) 0.8818(5) 0.4601(6) 0.0773(10) Uani 0.510(10) 1 d D . P D 1
H60 H 0.528542 0.863666 0.498931 0.093 Uiso 0.510(10) 1 calc R U P D 1
C61 C 0.6093(9) 0.9297(5) 0.4602(5) 0.0773(10) Uani 0.510(10) 1 d D . P D 1
H61 H 0.651397 0.939963 0.498409 0.093 Uiso 0.510(10) 1 calc R U P D 1
C66 C 0.5832(8) 0.9350(5) 0.3433(6) 0.0773(10) Uani 0.510(10) 1 d D . P D 2
H66 H 0.585132 0.958338 0.305747 0.093 Uiso 0.510(10) 1 calc R U P D 2
C62 C 0.6145(9) 0.9617(5) 0.4039(5) 0.0773(10) Uani 0.510(10) 1 d D . P D 1
H62 H 0.661562 0.993216 0.404747 0.093 Uiso 0.510(10) 1 calc R U P D 1
C68 C 0.6480(9) 0.9083(5) 0.4435(6) 0.0773(10) Uani 0.490(10) 1 d D . P D 2
H68 H 0.697747 0.913471 0.479348 0.093 Uiso 0.490(10) 1 calc R U P D 2
C67 C 0.6490(9) 0.9432(5) 0.3906(5) 0.0773(10) Uani 0.490(10) 1 d D . P D 2
H67 H 0.698274 0.973066 0.389341 0.093 Uiso 0.490(10) 1 calc R U P D 2
C63 C 0.5489(9) 0.9486(5) 0.3419(7) 0.0773(10) Uani 0.490(10) 1 d D . P D 1
H63 H 0.550182 0.972840 0.304890 0.093 Uiso 0.490(10) 1 calc R U P D 1
C64 C 0.4858(11) 0.8987(7) 0.3415(9) 0.0773(10) Uani 0.490(10) 1 d D . P D 1
H64 H 0.453(8) 0.892(5) 0.322(5) 0.093 Uiso 0.490(10) 1 d . U P D 1
C59 C 0.4898(4) 0.8610(2) 0.3978(3) 0.0773(10) Uani 1 1 d . . . . .
C69 C 0.5734(8) 0.8640(5) 0.4461(6) 0.0773(10) Uani 0.490(10) 1 d D . P D 2
H69 H 0.579607 0.836071 0.480641 0.093 Uiso 0.490(10) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au45 P46 2.2884(9) . ?
Au45 C43 2.034(3) . ?
Ru1 N26 2.064(3) . ?
Ru1 N37 2.040(3) . ?
Ru1 N2 2.071(3) . ?
Ru1 N13 2.065(3) . ?
Ru1 N25 2.051(3) . ?
Ru1 N14 2.057(3) . ?
P46 C47 1.812(4) . ?
P46 C53 1.811(5) . ?
P46 C59 1.818(5) . ?
P004 F00E 1.576(3) . ?
P004 F00F 1.577(3) . ?
P004 F3 1.603(7) . ?
P004 F5 1.516(6) . ?
P004 F6 1.476(8) . ?
P004 F9 1.640(7) . ?
P004 F9A 1.542(6) . ?
P004 F3A 1.467(7) . ?
P004 F6A 1.588(7) . ?
P004 F5A 1.662(6) . ?
P005 F00H 1.568(3) . ?
P005 F00M 1.573(3) . ?
P005 F012 1.564(7) . ?
P005 F019 1.574(7) . ?
P005 F025 1.535(6) . ?
P005 F026 1.541(7) . ?
P005 F0 1.551(14) . ?
P005 F1 1.549(11) . ?
P005 F2 1.526(12) . ?
P005 F4 1.537(12) . ?
P006 F00Y 1.575(4) . ?
P006 F016 1.484(15) . ?
P006 F01N 1.565(4) . ?
P006 F01R 1.506(12) . ?
P006 F028 1.558(13) . ?
P006 F02B 1.581(13) . ?
P006 F02C 1.551(6) . ?
P006 F7 1.523(7) . ?
P006 F01S 1.548(6) . ?
P006 F8 1.573(6) . ?
N26 C31 1.358(5) . ?
N26 C27 1.339(5) . ?
N37 C36 1.346(4) . ?
N37 C32 1.354(4) . ?
N2 C3 1.347(4) . ?
N2 C7 1.356(4) . ?
N13 C8 1.353(5) . ?
N13 C12 1.336(4) . ?
N39 C43 1.346(4) . ?
N39 C38 1.458(4) . ?
N39 C40 1.367(4) . ?
N25 C20 1.361(4) . ?
N25 C24 1.341(4) . ?
N14 C19 1.350(5) . ?
N14 C15 1.348(4) . ?
N42 C43 1.338(4) . ?
N42 C41 1.367(5) . ?
N42 C44 1.467(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.369(5) . ?
C31 C32 1.466(5) . ?
C31 C30 1.378(5) . ?
C20 C19 1.468(5) . ?
C20 C21 1.375(5) . ?
C32 C33 1.373(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(5) . ?
C35 C38 1.503(5) . ?
C35 C34 1.378(5) . ?
C47 C52 1.383(5) . ?
C47 C48 1.372(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C41 1.333(5) . ?
C19 C18 1.382(5) . ?
C53 C54 1.373(6) . ?
C53 C58 1.395(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C7 C8 1.472(5) . ?
C7 C6 1.379(5) . ?
C8 C9 1.379(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.370(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.363(6) . ?
C5 C6 1.378(6) . ?
C41 H41 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.367(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.352(6) . ?
C49 C48 1.394(5) . ?
C52 H52 0.9300 . ?
C52 C51 1.370(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.364(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.371(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(6) . ?
C4 H4 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.354(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.369(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.365(7) . ?
C10 H10 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.366(6) . ?
C48 H48 0.9300 . ?
C6 H6 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.370(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C22 H22 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.362(6) . ?
C58 H58 0.9300 . ?
C58 C57 1.382(8) . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.360(7) . ?
C17 C18 1.376(6) . ?
C16 H16 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.368(8) . ?
C18 H18 0.9300 . ?
C51 H51 0.9300 . ?
C29 H29 0.9300 . ?
C57 H57 0.9300 . ?
C65 H65 0.9300 . ?
C65 C66 1.400(11) . ?
C65 C59 1.349(16) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(10) . ?
C60 C59 1.441(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.364(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.234(13) . ?
C62 H62 0.9300 . ?
C62 C63 1.475(14) . ?
C68 H68 0.9300 . ?
C68 C67 1.331(11) . ?
C68 C69 1.395(11) . ?
C67 H67 0.9300 . ?
C63 H63 0.9300 . ?
C63 C64 1.373(12) . ?
C64 H64 0.58(10) . ?
C64 C59 1.416(17) . ?
C59 C69 1.394(11) . ?
C69 H69 0.9300 . ?

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
C43 Au45 P46 177.94(10) . . ?
N26 Ru1 N2 101.42(11) . . ?
N26 Ru1 N13 88.92(11) . . ?
N37 Ru1 N26 78.33(11) . . ?
N37 Ru1 N2 174.91(11) . . ?
N37 Ru1 N13 96.41(11) . . ?
N37 Ru1 N25 97.44(11) . . ?
N37 Ru1 N14 88.72(11) . . ?
N13 Ru1 N2 78.50(11) . . ?
N25 Ru1 N26 173.15(11) . . ?
N25 Ru1 N2 83.28(11) . . ?
N25 Ru1 N13 96.95(10) . . ?
N25 Ru1 N14 78.66(11) . . ?
N14 Ru1 N26 95.76(11) . . ?
N14 Ru1 N2 96.36(11) . . ?
N14 Ru1 N13 173.68(11) . . ?
C47 P46 Au45 110.38(12) . . ?
C47 P46 C59 107.6(2) . . ?
C53 P46 Au45 114.52(13) . . ?
C53 P46 C47 104.68(19) . . ?
C53 P46 C59 105.3(2) . . ?
C59 P46 Au45 113.72(16) . . ?
F00E P004 F00F 178.7(2) . . ?
F00E P004 F3 87.7(3) . . ?
F00E P004 F9 89.6(3) . . ?
F00E P004 F6A 90.0(4) . . ?
F00E P004 F5A 85.8(3) . . ?
F00F P004 F3 93.2(3) . . ?
F00F P004 F9 91.4(3) . . ?
F00F P004 F6A 89.8(4) . . ?
F00F P004 F5A 92.9(3) . . ?
F3 P004 F9 85.1(4) . . ?
F5 P004 F00E 94.6(3) . . ?
F5 P004 F00F 84.5(3) . . ?
F5 P004 F3 173.6(5) . . ?
F5 P004 F9 89.0(5) . . ?
F6 P004 F00E 93.2(5) . . ?
F6 P004 F00F 86.0(5) . . ?
F6 P004 F3 89.7(5) . . ?
F6 P004 F5 96.1(7) . . ?
F6 P004 F9 174.1(7) . . ?
F9A P004 F00E 87.6(3) . . ?
F9A P004 F00F 92.4(3) . . ?
F9A P004 F6A 169.9(6) . . ?
F9A P004 F5A 85.9(5) . . ?
F3A P004 F00E 93.7(5) . . ?
F3A P004 F00F 87.5(5) . . ?
F3A P004 F9A 98.9(7) . . ?
F3A P004 F6A 91.0(7) . . ?
F3A P004 F5A 175.1(7) . . ?
F6A P004 F5A 84.1(5) . . ?
F00H P005 F00M 177.3(2) . . ?
F00H P005 F019 87.4(4) . . ?
F00M P005 F019 91.9(4) . . ?
F012 P005 F00H 87.6(5) . . ?
F012 P005 F00M 93.2(5) . . ?
F012 P005 F019 174.7(6) . . ?
F025 P005 F00H 97.9(6) . . ?
F025 P005 F00M 84.8(6) . . ?
F025 P005 F012 88.1(5) . . ?
F025 P005 F019 90.9(5) . . ?
F025 P005 F026 175.9(7) . . ?
F026 P005 F00H 84.4(6) . . ?
F026 P005 F00M 93.1(6) . . ?
F026 P005 F012 88.6(6) . . ?
F026 P005 F019 92.6(6) . . ?
F0 P005 F00H 95.1(10) . . ?
F0 P005 F00M 82.9(10) . . ?
F1 P005 F00H 96.4(6) . . ?
F1 P005 F00M 81.6(7) . . ?
F1 P005 F0 85.0(12) . . ?
F2 P005 F00H 90.9(9) . . ?
F2 P005 F00M 90.9(8) . . ?
F2 P005 F0 88.3(14) . . ?
F2 P005 F1 170.5(13) . . ?
F2 P005 F4 91.9(13) . . ?
F4 P005 F00H 80.9(7) . . ?
F4 P005 F00M 101.0(7) . . ?
F4 P005 F0 176.1(12) . . ?
F4 P005 F1 95.3(12) . . ?
F00Y P006 F02B 82.2(8) . . ?
F016 P006 F00Y 94.2(15) . . ?
F016 P006 F01N 85.8(15) . . ?
F016 P006 F01R 95.8(14) . . ?
F016 P006 F028 168.1(18) . . ?
F016 P006 F02B 85.6(12) . . ?
F01N P006 F00Y 178.6(2) . . ?
F01N P006 F02B 99.2(8) . . ?
F01N P006 F8 92.4(3) . . ?
F01R P006 F00Y 99.4(11) . . ?
F01R P006 F01N 79.2(11) . . ?
F01R P006 F028 89.7(14) . . ?
F01R P006 F02B 177.8(15) . . ?
F028 P006 F00Y 95.2(8) . . ?
F028 P006 F01N 84.9(7) . . ?
F028 P006 F02B 88.6(12) . . ?
F02C P006 F00Y 91.7(3) . . ?
F02C P006 F01N 89.0(3) . . ?
F02C P006 F8 88.7(5) . . ?
F7 P006 F00Y 94.3(6) . . ?
F7 P006 F01N 86.9(6) . . ?
F7 P006 F02C 90.0(5) . . ?
F7 P006 F01S 91.8(6) . . ?
F7 P006 F8 178.6(6) . . ?
F01S P006 F00Y 85.3(4) . . ?
F01S P006 F01N 94.0(4) . . ?
F01S P006 F02C 176.6(5) . . ?
F01S P006 F8 89.6(5) . . ?
F8 P006 F00Y 86.4(3) . . ?
C31 N26 Ru1 115.8(2) . . ?
C27 N26 Ru1 126.7(3) . . ?
C27 N26 C31 117.4(3) . . ?
C36 N37 Ru1 125.6(2) . . ?
C36 N37 C32 117.6(3) . . ?
C32 N37 Ru1 116.8(2) . . ?
C3 N2 Ru1 125.5(3) . . ?
C3 N2 C7 117.8(3) . . ?
C7 N2 Ru1 115.5(2) . . ?
C8 N13 Ru1 115.5(2) . . ?
C12 N13 Ru1 126.4(3) . . ?
C12 N13 C8 118.1(3) . . ?
C43 N39 C38 123.7(3) . . ?
C43 N39 C40 111.1(3) . . ?
C40 N39 C38 125.1(3) . . ?
C20 N25 Ru1 115.5(2) . . ?
C24 N25 Ru1 126.3(2) . . ?
C24 N25 C20 118.0(3) . . ?
C19 N14 Ru1 116.2(2) . . ?
C15 N14 Ru1 126.1(3) . . ?
C15 N14 C19 117.7(3) . . ?
C43 N42 C41 110.7(3) . . ?
C43 N42 C44 125.1(3) . . ?
C41 N42 C44 124.2(3) . . ?
N37 C36 H36 117.9 . . ?
N37 C36 C35 124.1(3) . . ?
C35 C36 H36 117.9 . . ?
N39 C43 Au45 125.1(2) . . ?
N42 C43 Au45 130.2(2) . . ?
N42 C43 N39 104.6(3) . . ?
N26 C31 C32 114.4(3) . . ?
N26 C31 C30 121.7(4) . . ?
C30 C31 C32 123.9(4) . . ?
N25 C20 C19 115.1(3) . . ?
N25 C20 C21 120.8(3) . . ?
C21 C20 C19 124.1(3) . . ?
N37 C32 C31 114.6(3) . . ?
N37 C32 C33 121.0(3) . . ?
C33 C32 C31 124.4(3) . . ?
N26 C27 H27 118.5 . . ?
N26 C27 C28 123.0(4) . . ?
C28 C27 H27 118.5 . . ?
C36 C35 C38 122.0(3) . . ?
C36 C35 C34 116.9(3) . . ?
C34 C35 C38 121.0(3) . . ?
C52 C47 P46 119.2(3) . . ?
C48 C47 P46 122.3(3) . . ?
C48 C47 C52 118.5(4) . . ?
N39 C38 C35 112.0(3) . . ?
N39 C38 H38A 109.2 . . ?
N39 C38 H38B 109.2 . . ?
C35 C38 H38A 109.2 . . ?
C35 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N39 C40 H40 126.9 . . ?
C41 C40 N39 106.3(3) . . ?
C41 C40 H40 126.9 . . ?
N14 C19 C20 114.4(3) . . ?
N14 C19 C18 121.4(4) . . ?
C18 C19 C20 124.2(4) . . ?
C54 C53 P46 119.2(3) . . ?
C54 C53 C58 118.4(5) . . ?
C58 C53 P46 122.2(4) . . ?
N2 C3 H3 118.7 . . ?
N2 C3 C4 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
N2 C7 C8 114.3(3) . . ?
N2 C7 C6 121.6(4) . . ?
C6 C7 C8 124.1(4) . . ?
N13 C8 C7 115.2(3) . . ?
N13 C8 C9 121.2(4) . . ?
C9 C8 C7 123.6(4) . . ?
N25 C24 H24 118.6 . . ?
N25 C24 C23 122.8(4) . . ?
C23 C24 H24 118.6 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
N42 C41 H41 126.3 . . ?
C40 C41 N42 107.4(3) . . ?
C40 C41 H41 126.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C50 C49 H49 120.2 . . ?
C50 C49 C48 119.7(4) . . ?
C48 C49 H49 120.2 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.3(4) . . ?
C51 C52 H52 119.4 . . ?
N42 C44 H44A 109.5 . . ?
N42 C44 H44B 109.5 . . ?
N42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 119.0(4) . . ?
C22 C23 H23 120.5 . . ?
N13 C12 H12 118.6 . . ?
N13 C12 C11 122.9(4) . . ?
C11 C12 H12 118.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(4) . . ?
C51 C50 H50 119.3 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(6) . . ?
C56 C55 H55 120.0 . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.7 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.3 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.3 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.3 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
N14 C15 H15 118.4 . . ?
N14 C15 C16 123.1(4) . . ?
C16 C15 H15 118.4 . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.9 . . ?
C53 C58 H58 120.2 . . ?
C57 C58 C53 119.5(5) . . ?
C57 C58 H58 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.2 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18 120.2 . . ?
C52 C51 H51 120.4 . . ?
C50 C51 C52 119.2(4) . . ?
C50 C51 H51 120.4 . . ?
C28 C29 C30 119.0(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C58 C57 H57 119.5 . . ?
C56 C57 C58 121.1(5) . . ?
C56 C57 H57 119.5 . . ?
C66 C65 H65 118.5 . . ?
C59 C65 H65 118.5 . . ?
C59 C65 C66 123.1(12) . . ?
C61 C60 H60 121.2 . . ?
C61 C60 C59 117.7(9) . . ?
C59 C60 H60 121.2 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.7(9) . . ?
C62 C61 H61 120.1 . . ?
C65 C66 H66 118.6 . . ?
C67 C66 C65 122.8(12) . . ?
C67 C66 H66 118.6 . . ?
C61 C62 H62 118.5 . . ?
C61 C62 C63 123.0(9) . . ?
C63 C62 H62 118.5 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 121.0(9) . . ?
C69 C68 H68 119.5 . . ?
C66 C67 C68 118.5(10) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 H67 120.7 . . ?
C62 C63 H63 121.7 . . ?
C64 C63 C62 116.6(11) . . ?
C64 C63 H63 121.7 . . ?
C63 C64 H64 128(10) . . ?
C63 C64 C59 119.9(12) . . ?
C59 C64 H64 112(10) . . ?
C65 C59 P46 126.4(7) . . ?
C65 C59 C69 111.0(8) . . ?
C60 C59 P46 115.0(6) . . ?
C64 C59 P46 120.8(6) . . ?
C64 C59 C60 120.7(8) . . ?
C69 C59 P46 119.2(6) . . ?
C68 C69 H69 119.4 . . ?
C59 C69 C68 121.2(9) . . ?
C59 C69 H69 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au45 P46 C47 C52 -3.9(4) . . . . ?
Au45 P46 C47 C48 172.9(3) . . . . ?
Au45 P46 C53 C54 -28.0(4) . . . . ?
Au45 P46 C53 C58 155.1(3) . . . . ?
Au45 P46 C59 C65 113.5(10) . . . . ?
Au45 P46 C59 C60 -74.2(6) . . . . ?
Au45 P46 C59 C64 126.7(10) . . . . ?
Au45 P46 C59 C69 -43.5(8) . . . . ?
Ru1 N26 C31 C32 4.3(4) . . . . ?
Ru1 N26 C31 C30 -175.0(3) . . . . ?
Ru1 N26 C27 C28 173.5(3) . . . . ?
Ru1 N37 C36 C35 179.5(3) . . . . ?
Ru1 N37 C32 C31 1.5(4) . . . . ?
Ru1 N37 C32 C33 -178.7(4) . . . . ?
Ru1 N2 C3 C4 -166.4(3) . . . . ?
Ru1 N2 C7 C8 -10.8(4) . . . . ?
Ru1 N2 C7 C6 166.3(3) . . . . ?
Ru1 N13 C8 C7 -5.4(4) . . . . ?
Ru1 N13 C8 C9 174.4(3) . . . . ?
Ru1 N13 C12 C11 -175.5(3) . . . . ?
Ru1 N25 C20 C19 -4.9(4) . . . . ?
Ru1 N25 C20 C21 174.1(3) . . . . ?
Ru1 N25 C24 C23 -173.4(3) . . . . ?
Ru1 N14 C19 C20 -1.1(4) . . . . ?
Ru1 N14 C19 C18 179.4(4) . . . . ?
Ru1 N14 C15 C16 179.2(4) . . . . ?
P46 C47 C52 C51 175.0(4) . . . . ?
P46 C47 C48 C49 -174.9(4) . . . . ?
P46 C53 C54 C55 -175.2(4) . . . . ?
P46 C53 C58 C57 174.9(4) . . . . ?
P46 C59 C69 C68 177.6(8) . . . . ?
N26 C31 C32 N37 -3.8(5) . . . . ?
N26 C31 C32 C33 176.3(4) . . . . ?
N26 C31 C30 C29 0.1(7) . . . . ?
N26 C27 C28 C29 2.1(7) . . . . ?
N37 C36 C35 C38 -179.6(3) . . . . ?
N37 C36 C35 C34 -0.2(5) . . . . ?
N37 C32 C33 C34 -1.5(7) . . . . ?
N2 C3 C4 C5 1.2(6) . . . . ?
N2 C7 C8 N13 10.7(4) . . . . ?
N2 C7 C8 C9 -169.1(4) . . . . ?
N2 C7 C6 C5 1.6(6) . . . . ?
N13 C8 C9 C10 2.3(6) . . . . ?
N13 C12 C11 C10 0.7(6) . . . . ?
N39 C40 C41 N42 0.7(5) . . . . ?
N25 C20 C19 N14 4.0(5) . . . . ?
N25 C20 C19 C18 -176.5(4) . . . . ?
N25 C20 C21 C22 -0.1(7) . . . . ?
N25 C24 C23 C22 0.0(7) . . . . ?
N14 C19 C18 C17 1.3(8) . . . . ?
N14 C15 C16 C17 1.4(8) . . . . ?
C36 N37 C32 C31 -178.6(3) . . . . ?
C36 N37 C32 C33 1.2(6) . . . . ?
C36 C35 C38 N39 -18.9(5) . . . . ?
C36 C35 C34 C33 -0.1(7) . . . . ?
C43 N39 C38 C35 -74.7(4) . . . . ?
C43 N39 C40 C41 -0.7(5) . . . . ?
C43 N42 C41 C40 -0.4(5) . . . . ?
C31 N26 C27 C28 -2.7(6) . . . . ?
C31 C32 C33 C34 178.3(4) . . . . ?
C31 C30 C29 C28 -0.8(7) . . . . ?
C20 N25 C24 C23 0.8(6) . . . . ?
C20 C19 C18 C17 -178.2(5) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C32 N37 C36 C35 -0.4(5) . . . . ?
C32 C31 C30 C29 -179.2(4) . . . . ?
C27 N26 C31 C32 -179.0(3) . . . . ?
C27 N26 C31 C30 1.6(6) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C35 C34 C33 C32 0.9(8) . . . . ?
C47 P46 C53 C54 93.0(3) . . . . ?
C47 P46 C53 C58 -83.9(4) . . . . ?
C47 P46 C59 C65 -9.0(10) . . . . ?
C47 P46 C59 C60 163.2(6) . . . . ?
C47 P46 C59 C64 4.2(11) . . . . ?
C47 P46 C59 C69 -166.0(7) . . . . ?
C47 C52 C51 C50 0.0(8) . . . . ?
C38 N39 C43 Au45 1.2(5) . . . . ?
C38 N39 C43 N42 177.0(3) . . . . ?
C38 N39 C40 C41 -177.2(4) . . . . ?
C38 C35 C34 C33 179.3(4) . . . . ?
C40 N39 C43 Au45 -175.4(3) . . . . ?
C40 N39 C43 N42 0.4(4) . . . . ?
C40 N39 C38 C35 101.5(4) . . . . ?
C19 N14 C15 C16 -0.2(6) . . . . ?
C19 C20 C21 C22 178.9(5) . . . . ?
C53 P46 C47 C52 -127.6(4) . . . . ?
C53 P46 C47 C48 49.2(4) . . . . ?
C53 P46 C59 C65 -120.3(10) . . . . ?
C53 P46 C59 C60 51.9(6) . . . . ?
C53 P46 C59 C64 -107.1(10) . . . . ?
C53 P46 C59 C69 82.7(8) . . . . ?
C53 C54 C55 C56 -1.2(8) . . . . ?
C53 C58 C57 C56 1.7(8) . . . . ?
C3 N2 C7 C8 -178.9(3) . . . . ?
C3 N2 C7 C6 -1.9(5) . . . . ?
C7 N2 C3 C4 0.5(5) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
C8 N13 C12 C11 1.7(5) . . . . ?
C8 C7 C6 C5 178.4(4) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C24 N25 C20 C19 -179.8(3) . . . . ?
C24 N25 C20 C21 -0.8(6) . . . . ?
C24 C23 C22 C21 -0.9(8) . . . . ?
C41 N42 C43 Au45 175.5(3) . . . . ?
C41 N42 C43 N39 0.0(4) . . . . ?
C54 C53 C58 C57 -2.0(7) . . . . ?
C54 C55 C56 C57 0.8(9) . . . . ?
C49 C50 C51 C52 1.9(8) . . . . ?
C52 C47 C48 C49 1.9(7) . . . . ?
C44 N42 C43 Au45 -5.5(6) . . . . ?
C44 N42 C43 N39 179.0(4) . . . . ?
C44 N42 C41 C40 -179.4(4) . . . . ?
C21 C20 C19 N14 -175.0(4) . . . . ?
C21 C20 C19 C18 4.5(7) . . . . ?
C12 N13 C8 C7 177.1(3) . . . . ?
C12 N13 C8 C9 -3.2(5) . . . . ?
C12 C11 C10 C9 -1.6(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C50 C49 C48 C47 -0.1(7) . . . . ?
C55 C56 C57 C58 -1.0(9) . . . . ?
C48 C47 C52 C51 -1.9(7) . . . . ?
C48 C49 C50 C51 -1.9(8) . . . . ?
C6 C7 C8 N13 -166.3(4) . . . . ?
C6 C7 C8 C9 13.9(6) . . . . ?
C6 C5 C4 C3 -1.4(7) . . . . ?
C30 C31 C32 N37 175.5(4) . . . . ?
C30 C31 C32 C33 -4.3(7) . . . . ?
C15 N14 C19 C20 178.4(4) . . . . ?
C15 N14 C19 C18 -1.2(6) . . . . ?
C34 C35 C38 N39 161.7(4) . . . . ?
C58 C53 C54 C55 1.8(7) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C18 C17 C16 C15 -1.3(8) . . . . ?
C65 C66 C67 C68 2(2) . . . . ?
C65 C59 C69 C68 17.3(15) . . . . ?
C60 C61 C62 C63 1.1(18) . . . . ?
C61 C60 C59 P46 -177.5(7) . . . . ?
C61 C60 C59 C64 -18.5(15) . . . . ?
C61 C62 C63 C64 -4.8(19) . . . . ?
C66 C65 C59 P46 -175.1(9) . . . . ?
C66 C65 C59 C69 -16.6(18) . . . . ?
C62 C63 C64 C59 -3(2) . . . . ?
C67 C68 C69 C59 -9.6(17) . . . . ?
C63 C64 C59 P46 172.7(11) . . . . ?
C63 C64 C59 C60 15(2) . . . . ?
C59 P46 C47 C52 120.7(4) . . . . ?
C59 P46 C47 C48 -62.5(4) . . . . ?
C59 P46 C53 C54 -153.7(3) . . . . ?
C59 P46 C53 C58 29.4(4) . . . . ?
C59 C65 C66 C67 8(2) . . . . ?
C59 C60 C61 C62 10.3(15) . . . . ?
C69 C68 C67 C66 -1.0(19) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.851
_oxdiff_exptl_absorpt_empirical_full_min 0.667
