# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_MesDACAuCarbiPr
_database_code_depnum_ccdc_archive 'CCDC 2280891'
loop_
_audit_author_name
_audit_author_address
'Alexander Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 Au B10 N2 O2'
_chemical_formula_sum            'C29 H45 Au B10 N2 O2'
_chemical_formula_weight         758.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30B2H10N2Au1O2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   11.1127(4)
_cell_length_b                   26.6626(9)
_cell_length_c                   11.4450(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.835(3)
_cell_angle_gamma                90
_cell_volume                     3350.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16340
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.9780
_cell_measurement_theta_min      1.9600
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    4.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.882
_diffrn_reflns_theta_min         1.527
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  24.00   0.50    3.00    --    5.00  57.00 -30.00  100
  2  ω     63.00  89.00   0.50    3.00    --    5.00  57.00 -30.00   52
  3  ω     23.00  49.00   0.50    3.00    --   -7.50  57.00  90.00   52
  4  ω     -7.00  20.00   0.50    3.00    --   -7.50 -57.00   0.00   54
  5  ω    -96.00  30.00   0.50    3.00    --   -7.50 -38.00  90.00  252
  6  ω    -96.00  76.00   0.50    3.00    --   -7.50  19.00  60.00  344
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0643550000
_diffrn_orient_matrix_UB_12      -0.0001719000
_diffrn_orient_matrix_UB_13      0.0155018000
_diffrn_orient_matrix_UB_21      0.0027602000
_diffrn_orient_matrix_UB_22      -0.0229527000
_diffrn_orient_matrix_UB_23      -0.0307871000
_diffrn_orient_matrix_UB_31      0.0054844000
_diffrn_orient_matrix_UB_32      0.0134184000
_diffrn_orient_matrix_UB_33      -0.0523838000
_diffrn_oxdiff_digest_frames     
;
015e5b8cf06c861a4050dec483344fb6260002642cf
;
_diffrn_oxdiff_digest_hkl        
;
0177eb10756571ca312e56c6c1dd1757661546
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7478
_reflns_number_total             8795
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.015
_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)+(0.0159P)²+3.6635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C16(H16), C14(H14), C25(H25)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C20(H20A,H20B,H20C), C11(H11A,H11B,
 H11C), C27(H27A,H27B,H27C), C4(H4A,H4B,H4C), C29(H29A,H29B,H29C), C19(H19A,
 H19B,H19C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3A), B9(H9), B5(H5), B12(H12), B7(H7), B11(H11), B4(H4), B8(H8), B10(H10),
  B6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.43100(2) 0.38601(2) 0.57362(2) 0.00974(3) Uani 1 1 d . . . . .
O1 O 0.05182(16) 0.45257(7) 0.74186(15) 0.0190(4) Uani 1 1 d . . . . .
O2 O 0.42065(18) 0.44901(7) 1.00030(15) 0.0241(4) Uani 1 1 d . . . . .
N1 N 0.22817(18) 0.43099(7) 0.67663(16) 0.0111(4) Uani 1 1 d . . . . .
N2 N 0.41034(18) 0.42648(8) 0.80729(16) 0.0120(4) Uani 1 1 d . . . . .
C9 C 0.3610(2) 0.44798(9) 0.9042(2) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.3478(2) 0.41849(9) 0.6988(2) 0.0111(5) Uani 1 1 d . . . . .
C23 C 0.0804(2) 0.35849(9) 0.4175(2) 0.0160(5) Uani 1 1 d . . . . .
H23 H 0.054620 0.325170 0.397698 0.019 Uiso 1 1 calc R . . . .
C21 C 0.1641(2) 0.41914(9) 0.5589(2) 0.0116(5) Uani 1 1 d . . . . .
C18 C 0.5979(2) 0.48983(9) 0.7398(2) 0.0165(5) Uani 1 1 d . . . . .
H18A H 0.544465 0.485162 0.664081 0.025 Uiso 1 1 calc GR . . . .
H18B H 0.673421 0.506242 0.726119 0.025 Uiso 1 1 calc GR . . . .
H18C H 0.556713 0.510808 0.791783 0.025 Uiso 1 1 calc GR . . . .
C1 C 0.5231(2) 0.35336(9) 0.4520(2) 0.0114(5) Uani 1 1 d . . . . .
C16 C 0.6803(2) 0.34618(10) 0.9021(2) 0.0163(5) Uani 1 1 d . . . . .
H16 H 0.699349 0.314826 0.939872 0.020 Uiso 1 1 calc R . . . .
C12 C 0.5363(2) 0.40921(9) 0.8302(2) 0.0124(5) Uani 1 1 d . . . . .
C14 C 0.7457(2) 0.42109(9) 0.8156(2) 0.0144(5) Uani 1 1 d . . . . .
H14 H 0.809224 0.440813 0.792546 0.017 Uiso 1 1 calc R . . . .
C25 C 0.1025(2) 0.44345(9) 0.3587(2) 0.0137(5) Uani 1 1 d . . . . .
H25 H 0.091605 0.468512 0.298987 0.016 Uiso 1 1 calc R . . . .
C26 C 0.1504(2) 0.45701(9) 0.4746(2) 0.0124(5) Uani 1 1 d . . . . .
C28 C 0.0266(2) 0.38033(10) 0.2017(2) 0.0201(6) Uani 1 1 d . . . . .
H28A H 0.088285 0.359715 0.171898 0.030 Uiso 1 1 calc GR . . . .
H28B H 0.012246 0.410837 0.153802 0.030 Uiso 1 1 calc GR . . . .
H28C H -0.049501 0.361294 0.196759 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.5596(2) 0.36237(10) 0.8834(2) 0.0148(5) Uani 1 1 d . . . . .
C24 C 0.0707(2) 0.39441(9) 0.3289(2) 0.0146(5) Uani 1 1 d . . . . .
C7 C 0.1614(2) 0.45048(9) 0.7627(2) 0.0134(5) Uani 1 1 d . . . . .
C15 C 0.7737(2) 0.37446(10) 0.8672(2) 0.0155(5) Uani 1 1 d . . . . .
C20 C 0.4594(2) 0.33012(10) 0.9169(2) 0.0199(5) Uani 1 1 d . . . . .
H20A H 0.493188 0.297822 0.946916 0.030 Uiso 1 1 calc GR . . . .
H20B H 0.397701 0.324508 0.847270 0.030 Uiso 1 1 calc GR . . . .
H20C H 0.422014 0.346977 0.978441 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.1661(3) 0.46395(12) 0.9787(2) 0.0256(6) Uani 1 1 d . . . . .
H11A H 0.154790 0.428115 0.992637 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.086419 0.480298 0.960765 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.212537 0.479166 1.049596 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.6271(2) 0.43976(9) 0.79687(19) 0.0126(5) Uani 1 1 d . . . . .
C27 C 0.1869(3) 0.51003(9) 0.5041(2) 0.0192(5) Uani 1 1 d . . . . .
H27A H 0.148589 0.521394 0.571061 0.029 Uiso 1 1 calc GR . . . .
H27B H 0.160407 0.531490 0.435454 0.029 Uiso 1 1 calc GR . . . .
H27C H 0.275654 0.511968 0.525148 0.029 Uiso 1 1 calc GR . . . .
C22 C 0.1263(2) 0.36968(9) 0.5339(2) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.6093(3) 0.28459(10) 0.6198(2) 0.0211(6) Uani 1 1 d . . . . .
H3 H 0.614185 0.314993 0.671486 0.025 Uiso 1 1 calc R . . . .
C8 C 0.2357(2) 0.47064(9) 0.8742(2) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.6107(2) 0.30329(9) 0.4935(2) 0.0137(5) Uani 1 1 d . . . . .
C4 C 0.4925(3) 0.25691(11) 0.6365(2) 0.0252(6) Uani 1 1 d . . . . .
H4A H 0.422176 0.278769 0.612537 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.496178 0.247721 0.719903 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.484452 0.226501 0.587840 0.038 Uiso 1 1 calc GR . . . .
C29 C 0.1370(3) 0.33028(10) 0.6285(2) 0.0208(6) Uani 1 1 d . . . . .
H29A H 0.095711 0.299638 0.596578 0.031 Uiso 1 1 calc GR . . . .
H29B H 0.099095 0.342443 0.695049 0.031 Uiso 1 1 calc GR . . . .
H29C H 0.223194 0.323036 0.655842 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.9025(2) 0.35469(11) 0.8822(2) 0.0233(6) Uani 1 1 d . . . . .
H19A H 0.935072 0.352520 0.966594 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.953172 0.377418 0.843253 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.902742 0.321293 0.846457 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.2583(3) 0.52685(10) 0.8521(3) 0.0233(6) Uani 1 1 d . . . . .
H10A H 0.304394 0.541753 0.923607 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.180043 0.544159 0.832354 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.304853 0.530266 0.786431 0.035 Uiso 1 1 calc GR . . . .
C5 C 0.7201(3) 0.25259(12) 0.6647(3) 0.0341(7) Uani 1 1 d . . . . .
H5A H 0.722623 0.223608 0.612449 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.714961 0.240935 0.744980 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.794235 0.272606 0.665570 0.051 Uiso 1 1 calc GR . . . .
B3 B 0.4812(3) 0.29623(11) 0.3899(2) 0.0148(6) Uani 1 1 d . . . . .
H3A H 0.397972 0.275366 0.406279 0.018 Uiso 1 1 calc R . . . .
B9 B 0.6040(3) 0.35436(11) 0.2328(3) 0.0177(6) Uani 1 1 d . . . . .
H9 H 0.602358 0.371899 0.143651 0.021 Uiso 1 1 calc R . . . .
B5 B 0.5936(3) 0.39043(11) 0.3615(2) 0.0146(5) Uani 1 1 d . . . . .
H5 H 0.583973 0.432249 0.358454 0.018 Uiso 1 1 calc R . . . .
B12 B 0.6949(3) 0.30098(11) 0.2773(3) 0.0204(6) Uani 1 1 d . . . . .
H12 H 0.752930 0.283044 0.217223 0.024 Uiso 1 1 calc R . . . .
B7 B 0.6198(3) 0.26493(11) 0.3752(3) 0.0176(6) Uani 1 1 d . . . . .
H7 H 0.628122 0.223121 0.381638 0.021 Uiso 1 1 calc R . . . .
B11 B 0.7428(3) 0.30490(11) 0.4317(3) 0.0186(6) Uani 1 1 d . . . . .
H11 H 0.832489 0.289500 0.474679 0.022 Uiso 1 1 calc R . . . .
B4 B 0.4716(3) 0.35108(11) 0.3027(2) 0.0150(6) Uani 1 1 d . . . . .
H4 H 0.381898 0.366610 0.260054 0.018 Uiso 1 1 calc R . . . .
B8 B 0.5335(3) 0.29531(11) 0.2514(3) 0.0179(6) Uani 1 1 d . . . . .
H8 H 0.485018 0.273603 0.174468 0.021 Uiso 1 1 calc R . . . .
B10 B 0.7325(3) 0.36024(11) 0.3457(3) 0.0178(6) Uani 1 1 d . . . . .
H10 H 0.815369 0.381865 0.331374 0.021 Uiso 1 1 calc R . . . .
B6 B 0.6799(3) 0.35984(11) 0.4829(2) 0.0142(6) Uani 1 1 d . . . . .
H6 H 0.727600 0.380908 0.561272 0.017 Uiso 1 1 calc R . . . .


_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
Au1 C6 2.016(2) . ?
Au1 C1 2.044(2) . ?
O1 C7 1.206(3) . ?
O2 C9 1.194(3) . ?
N1 C6 1.357(3) . ?
N1 C21 1.458(3) . ?
N1 C7 1.420(3) . ?
N2 C9 1.430(3) . ?
N2 C6 1.343(3) . ?
N2 C12 1.459(3) . ?
C9 C8 1.507(4) . ?
C23 C24 1.387(3) . ?
C23 C22 1.383(3) . ?
C21 C26 1.389(3) . ?
C21 C22 1.400(3) . ?
C18 C13 1.500(3) . ?
C1 C2 1.677(3) . ?
C1 B3 1.715(4) . ?
C1 B5 1.707(4) . ?
C1 B4 1.718(3) . ?
C1 B6 1.732(4) . ?
C16 C17 1.394(4) . ?
C16 C15 1.391(4) . ?
C12 C17 1.396(4) . ?
C12 C13 1.395(3) . ?
C14 C15 1.391(3) . ?
C14 C13 1.394(3) . ?
C25 C26 1.399(3) . ?
C25 C24 1.383(3) . ?
C26 C27 1.495(3) . ?
C28 C24 1.511(3) . ?
C17 C20 1.502(3) . ?
C7 C8 1.509(3) . ?
C15 C19 1.510(4) . ?
C11 C8 1.531(3) . ?
C22 C29 1.501(3) . ?
C3 C2 1.532(3) . ?
C3 C4 1.530(4) . ?
C3 C5 1.522(4) . ?
C8 C10 1.547(4) . ?
C2 B3 1.729(4) . ?
C2 B7 1.712(4) . ?
C2 B11 1.724(4) . ?
C2 B6 1.705(4) . ?
B3 B7 1.782(4) . ?
B3 B4 1.764(4) . ?
B3 B8 1.770(4) . ?
B9 B5 1.778(4) . ?
B9 B12 1.774(4) . ?
B9 B4 1.781(4) . ?
B9 B8 1.785(4) . ?
B9 B10 1.779(4) . ?
B5 B4 1.764(4) . ?
B5 B10 1.775(4) . ?
B5 B6 1.763(4) . ?
B12 B7 1.778(4) . ?
B12 B11 1.768(4) . ?
B12 B8 1.778(4) . ?
B12 B10 1.784(4) . ?
B7 B11 1.775(4) . ?
B7 B8 1.779(4) . ?
B11 B10 1.767(4) . ?
B11 B6 1.762(4) . ?
B4 B8 1.776(4) . ?
B10 B6 1.758(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Au1 C1 177.25(9) . . ?
C6 N1 C21 116.43(19) . . ?
C6 N1 C7 124.2(2) . . ?
C7 N1 C21 119.15(19) . . ?
C9 N2 C12 117.31(19) . . ?
C6 N2 C9 125.1(2) . . ?
C6 N2 C12 117.51(19) . . ?
O2 C9 N2 119.9(2) . . ?
O2 C9 C8 124.3(2) . . ?
N2 C9 C8 115.8(2) . . ?
N1 C6 Au1 121.06(17) . . ?
N2 C6 Au1 119.78(17) . . ?
N2 C6 N1 119.1(2) . . ?
C22 C23 C24 122.0(2) . . ?
C26 C21 N1 118.0(2) . . ?
C26 C21 C22 123.0(2) . . ?
C22 C21 N1 118.8(2) . . ?
C2 C1 Au1 118.44(15) . . ?
C2 C1 B3 61.26(15) . . ?
C2 C1 B5 109.38(18) . . ?
C2 C1 B4 110.06(18) . . ?
C2 C1 B6 59.97(15) . . ?
B3 C1 Au1 121.91(16) . . ?
B3 C1 B4 61.84(16) . . ?
B3 C1 B6 111.93(18) . . ?
B5 C1 Au1 119.40(16) . . ?
B5 C1 B3 112.52(18) . . ?
B5 C1 B4 61.99(15) . . ?
B5 C1 B6 61.66(15) . . ?
B4 C1 Au1 124.57(16) . . ?
B4 C1 B6 112.16(18) . . ?
B6 C1 Au1 114.29(15) . . ?
C15 C16 C17 122.1(2) . . ?
C17 C12 N2 118.0(2) . . ?
C13 C12 N2 118.8(2) . . ?
C13 C12 C17 123.3(2) . . ?
C15 C14 C13 122.0(2) . . ?
C24 C25 C26 121.5(2) . . ?
C21 C26 C25 117.1(2) . . ?
C21 C26 C27 122.3(2) . . ?
C25 C26 C27 120.6(2) . . ?
C16 C17 C12 117.0(2) . . ?
C16 C17 C20 121.1(2) . . ?
C12 C17 C20 121.9(2) . . ?
C23 C24 C28 120.7(2) . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 C28 120.3(2) . . ?
O1 C7 N1 119.9(2) . . ?
O1 C7 C8 123.8(2) . . ?
N1 C7 C8 116.2(2) . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 C19 121.0(2) . . ?
C14 C15 C19 120.5(2) . . ?
C12 C13 C18 121.4(2) . . ?
C14 C13 C18 121.4(2) . . ?
C14 C13 C12 117.1(2) . . ?
C23 C22 C21 117.1(2) . . ?
C23 C22 C29 121.4(2) . . ?
C21 C22 C29 121.5(2) . . ?
C4 C3 C2 114.0(2) . . ?
C5 C3 C2 112.1(2) . . ?
C5 C3 C4 110.2(2) . . ?
C9 C8 C7 114.6(2) . . ?
C9 C8 C11 109.6(2) . . ?
C9 C8 C10 105.0(2) . . ?
C7 C8 C11 110.0(2) . . ?
C7 C8 C10 106.8(2) . . ?
C11 C8 C10 110.8(2) . . ?
C1 C2 B3 60.45(15) . . ?
C1 C2 B7 110.74(19) . . ?
C1 C2 B11 110.98(19) . . ?
C1 C2 B6 61.62(15) . . ?
C3 C2 C1 115.84(19) . . ?
C3 C2 B3 118.9(2) . . ?
C3 C2 B7 124.2(2) . . ?
C3 C2 B11 121.9(2) . . ?
C3 C2 B6 115.1(2) . . ?
B7 C2 B3 62.37(16) . . ?
B7 C2 B11 62.20(16) . . ?
B11 C2 B3 113.11(19) . . ?
B6 C2 B3 112.63(19) . . ?
B6 C2 B7 113.01(19) . . ?
B6 C2 B11 61.83(16) . . ?
C1 B3 C2 58.30(14) . . ?
C1 B3 B7 105.79(19) . . ?
C1 B3 B4 59.17(15) . . ?
C1 B3 B8 106.17(19) . . ?
C2 B3 B7 58.36(15) . . ?
C2 B3 B4 105.62(19) . . ?
C2 B3 B8 105.2(2) . . ?
B4 B3 B7 108.2(2) . . ?
B4 B3 B8 60.32(16) . . ?
B8 B3 B7 60.12(16) . . ?
B5 B9 B4 59.42(15) . . ?
B5 B9 B8 107.04(19) . . ?
B5 B9 B10 59.85(16) . . ?
B12 B9 B5 107.6(2) . . ?
B12 B9 B4 107.7(2) . . ?
B12 B9 B8 59.94(17) . . ?
B12 B9 B10 60.26(17) . . ?
B4 B9 B8 59.72(16) . . ?
B10 B9 B4 107.71(19) . . ?
B10 B9 B8 108.0(2) . . ?
C1 B5 B9 106.49(19) . . ?
C1 B5 B4 59.32(15) . . ?
C1 B5 B10 106.7(2) . . ?
C1 B5 B6 59.89(15) . . ?
B4 B5 B9 60.38(16) . . ?
B4 B5 B10 108.7(2) . . ?
B10 B5 B9 60.12(16) . . ?
B6 B5 B9 107.8(2) . . ?
B6 B5 B4 108.6(2) . . ?
B6 B5 B10 59.60(16) . . ?
B9 B12 B7 108.2(2) . . ?
B9 B12 B8 60.34(17) . . ?
B9 B12 B10 60.01(17) . . ?
B7 B12 B8 60.04(17) . . ?
B7 B12 B10 107.7(2) . . ?
B11 B12 B9 108.1(2) . . ?
B11 B12 B7 60.08(17) . . ?
B11 B12 B8 108.2(2) . . ?
B11 B12 B10 59.68(17) . . ?
B8 B12 B10 108.1(2) . . ?
C2 B7 B3 59.27(15) . . ?
C2 B7 B12 105.4(2) . . ?
C2 B7 B11 59.24(15) . . ?
C2 B7 B8 105.5(2) . . ?
B12 B7 B3 107.6(2) . . ?
B12 B7 B8 59.98(17) . . ?
B11 B7 B3 108.2(2) . . ?
B11 B7 B12 59.67(17) . . ?
B11 B7 B8 107.9(2) . . ?
B8 B7 B3 59.63(16) . . ?
C2 B11 B12 105.3(2) . . ?
C2 B11 B7 58.55(15) . . ?
C2 B11 B10 105.2(2) . . ?
C2 B11 B6 58.54(15) . . ?
B12 B11 B7 60.25(17) . . ?
B10 B11 B12 60.62(17) . . ?
B10 B11 B7 108.6(2) . . ?
B6 B11 B12 107.9(2) . . ?
B6 B11 B7 107.3(2) . . ?
B6 B11 B10 59.76(16) . . ?
C1 B4 B3 58.99(15) . . ?
C1 B4 B9 105.9(2) . . ?
C1 B4 B5 58.69(15) . . ?
C1 B4 B8 105.8(2) . . ?
B3 B4 B9 108.2(2) . . ?
B3 B4 B8 60.01(16) . . ?
B5 B4 B3 107.5(2) . . ?
B5 B4 B9 60.20(16) . . ?
B5 B4 B8 108.1(2) . . ?
B8 B4 B9 60.26(16) . . ?
B3 B8 B9 107.73(19) . . ?
B3 B8 B12 108.1(2) . . ?
B3 B8 B7 60.25(16) . . ?
B3 B8 B4 59.67(16) . . ?
B12 B8 B9 59.72(17) . . ?
B12 B8 B7 59.98(17) . . ?
B7 B8 B9 107.7(2) . . ?
B4 B8 B9 60.02(16) . . ?
B4 B8 B12 107.8(2) . . ?
B4 B8 B7 107.84(19) . . ?
B9 B10 B12 59.72(17) . . ?
B5 B10 B9 60.03(16) . . ?
B5 B10 B12 107.3(2) . . ?
B11 B10 B9 107.9(2) . . ?
B11 B10 B5 107.8(2) . . ?
B11 B10 B12 59.71(17) . . ?
B6 B10 B9 108.0(2) . . ?
B6 B10 B5 59.86(15) . . ?
B6 B10 B12 107.4(2) . . ?
B6 B10 B11 59.97(16) . . ?
C1 B6 B5 58.46(15) . . ?
C1 B6 B11 106.68(19) . . ?
C1 B6 B10 106.27(19) . . ?
C2 B6 C1 58.41(14) . . ?
C2 B6 B5 105.57(19) . . ?
C2 B6 B11 59.63(15) . . ?
C2 B6 B10 106.48(19) . . ?
B11 B6 B5 108.5(2) . . ?
B10 B6 B5 60.54(16) . . ?
B10 B6 B11 60.27(17) . . ?

_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DAC_Mes_AuPhCarb
_database_code_depnum_ccdc_archive 'CCDC 2280892'
loop_
_audit_author_name
_audit_author_address
'Alexander Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H43 Au B10 N2 O2'
_chemical_formula_sum            'C32 H43 Au B10 N2 O2'
_chemical_formula_weight         792.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2Au1B10O2
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'
Au Au -4.4197 7.2980 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.53700(10)
_cell_length_b                   18.0731(2)
_cell_length_c                   20.1419(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.8610(10)
_cell_angle_gamma                90
_cell_volume                     3815.70(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21026
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2940
_cell_measurement_theta_min      3.2750
_shelx_estimated_absorpt_T_max   0.444
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    7.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49649
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.852
_diffrn_reflns_theta_min         4.218
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -22.00   0.50    0.50    --    5.00 -54.00 -76.00   50
  2  ω      9.00  34.00   0.50    0.50    --    5.00  54.00  67.00   50
  3  ω    -73.00 -32.00   0.50    0.50    --  -44.40 -54.00 -76.00   82
  4  ω    -35.00  31.00   0.50    0.50    --  -44.40  54.00  67.00  132
  5  ω    -99.00 -74.00   0.50    0.50    --  -46.40 -54.00 -76.00   50
  6  ω    -42.00 -17.00   0.50    0.50    --  -46.40  54.00  67.00   50
  7  ω   -107.00 -18.00   0.50    1.15    -- -107.20  54.00  67.00  178
  8  ω   -161.00-118.00   0.50    1.15    -- -107.20 -54.00 -76.00   86
  9  ω    -48.00  30.00   0.50    0.50    --    5.00 -57.00 150.00  156
 10  ω     10.00  37.00   0.50    0.50    --    5.00  57.00-180.00   54
 11  ω    -28.00  -3.00   0.50    0.50    --  -44.40  57.00-180.00   50
 12  ω   -136.00 -13.00   0.50    0.50    --  -46.40 -57.00 150.00  246
 13  ω    -79.00  42.00   0.50    0.50    --  -46.40  57.00 120.00  242
 14  ω    -86.00  42.00   0.50    0.50    --  -46.40  76.00 -30.00  256
 15  ω    -99.00 -67.00   0.50    1.15    -- -107.20 -76.00-150.00   64
 16  ω   -197.00 -75.00   0.50    1.15    -- -107.20 -57.00 -30.00  244
 17  ω   -172.00-146.00   0.50    1.15    -- -107.20 -76.00-150.00   52
 18  ω   -177.00-150.00   0.50    1.15    -- -107.20 -38.00-150.00   54
 19  ω   -104.00 -71.00   0.50    1.15    -- -107.20 -76.00-180.00   66
 20  ω   -185.00-158.00   0.50    1.15    -- -107.20 -51.00 168.16   54
 21  ω   -116.00 -75.00   0.50    1.15    -- -107.20 -51.00 168.16   82
 22  ω   -196.00 -69.00   0.50    1.15    -- -107.20 -38.00-120.00  254
 23  ω   -137.00 -70.00   0.50    1.15    -- -107.20 -76.00  60.00  134
 24  ω   -132.00-107.00   0.50    1.15    -- -107.20 -57.00  60.00   50
 25  ω   -195.00-142.00   0.50    1.15    -- -107.20 -57.00  60.00  106
 26  ω   -193.00-159.00   0.50    1.15    -- -107.20 -76.00  60.00   68
 27  ω   -102.00 -74.00   0.50    1.15    -- -107.20 -76.00  30.00   56
 28  ω   -195.00-111.00   0.50    1.15    -- -107.20 -76.00  30.00  168
 29  ω   -166.00 -93.00   0.50    1.15    -- -107.20 -57.00 150.00  146
 30  ω    -96.00 -70.00   0.50    1.15    -- -107.20 -38.00-150.00   52
 31  ω   -197.00 -92.00   0.50    1.15    -- -107.20 -57.00   0.00  210
 32  ω   -194.00 -35.00   0.50    1.15    -- -107.20 -19.00  60.00  318
 33  ω   -185.00 -68.00   0.50    1.15    -- -107.20 -38.00-180.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224118000
_diffrn_orient_matrix_UB_12      0.0559882000
_diffrn_orient_matrix_UB_13      0.0552457000
_diffrn_orient_matrix_UB_21      -0.1449145000
_diffrn_orient_matrix_UB_22      -0.0041828000
_diffrn_orient_matrix_UB_23      -0.0199935000
_diffrn_orient_matrix_UB_31      -0.0102156000
_diffrn_orient_matrix_UB_32      -0.0641752000
_diffrn_orient_matrix_UB_33      0.0495422000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7195
_reflns_number_total             7884
_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 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7884
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+5.2860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C14 = C13A-C14A = C10-C12
 0.01 with sigma of 2.533
3. Uiso/Uaniso restraints and constraints
Uanis(C11A) = Uanis(C14A) = Uanis(C14) = Uanis(C13A) = Uanis(C13)
4. Others
 Fixed Sof: C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14A(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C14(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C13A(0.5) H13D(0.5)
 H13E(0.5) H13F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C8(H8), C7(H7), C28(H28), C17(H17), C19(H19), C5(H5), C26(H26)
5.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C),
 C14A(H14A,H14B,H14C), C14(H14D,H14E,H14F), C13A(H13D,H13E,H13F)
5.c Boron cage BH refined with riding coordinates:
 B3(H3), B11(H11), B10(H10), B7(H7A), B6(H6A), B12(H12), B9(H9), B5(H5A),
 B8(H8A), B4(H4A)
;
_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
Au1 Au 0.22279(2) 0.65195(2) 0.72644(2) 0.02201(5) Uani 1 1 d . . . . .
O2 O 0.5519(2) 0.76397(14) 0.90622(12) 0.0377(5) Uani 1 1 d . . . . .
O1 O 0.5523(3) 0.50317(14) 0.88377(13) 0.0449(6) Uani 1 1 d . . . . .
N2 N 0.4197(2) 0.70463(15) 0.82781(12) 0.0266(5) Uani 1 1 d . . . . .
N1 N 0.4244(2) 0.57637(15) 0.81408(12) 0.0274(5) Uani 1 1 d . . . . .
C9 C 0.3727(3) 0.64287(17) 0.79654(15) 0.0256(6) Uani 1 1 d . . . . .
C3 C 0.2069(3) 0.64454(16) 0.55676(14) 0.0225(6) Uani 1 1 d . . . . .
C20 C 0.4097(3) 0.80794(18) 0.74899(15) 0.0267(6) Uani 1 1 d . . . . .
C25 C 0.2679(3) 0.47536(18) 0.79887(15) 0.0298(7) Uani 1 1 d . . . . .
C15 C 0.3621(3) 0.77444(17) 0.80367(14) 0.0237(6) Uani 1 1 d . . . . .
C24 C 0.3706(3) 0.51301(16) 0.77614(15) 0.0259(6) Uani 1 1 d . . . . .
C1 C 0.0631(3) 0.66331(17) 0.66073(14) 0.0233(6) Uani 1 1 d . . . . .
C29 C 0.4191(3) 0.49527(18) 0.71618(15) 0.0282(6) Uani 1 1 d . . . . .
C6 C 0.4480(3) 0.6195(2) 0.51392(16) 0.0321(7) Uani 1 1 d . . . . .
H6 H 0.529404 0.611409 0.498866 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2300(3) 0.58225(18) 0.51898(16) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.163207 0.547817 0.507557 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2533(3) 0.40232(18) 0.69708(16) 0.0294(6) Uani 1 1 d . . . . .
C8 C 0.3072(3) 0.69385(17) 0.57349(15) 0.0258(6) Uani 1 1 d . . . . .
H8 H 0.293864 0.736386 0.599599 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4268(3) 0.68081(19) 0.55197(15) 0.0291(6) Uani 1 1 d . . . . .
H7 H 0.494560 0.714571 0.563673 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5191(3) 0.70616(19) 0.88057(15) 0.0305(7) Uani 1 1 d D . . . .
C28 C 0.3580(3) 0.43953(18) 0.67760(15) 0.0294(6) Uani 1 1 d . . . . .
H28 H 0.389130 0.426573 0.636529 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5210(3) 0.5650(2) 0.86726(17) 0.0356(7) Uani 1 1 d D . . . .
C16 C 0.2555(3) 0.80036(18) 0.83172(15) 0.0286(6) Uani 1 1 d . . . . .
C2 C 0.0757(3) 0.65799(16) 0.57842(14) 0.0227(6) Uani 1 1 d . . . . .
C17 C 0.1926(3) 0.86122(19) 0.80149(18) 0.0342(7) Uani 1 1 d . . . . .
H17 H 0.120201 0.880620 0.820045 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3430(3) 0.86796(19) 0.72059(17) 0.0322(7) Uani 1 1 d . . . . .
H19 H 0.373328 0.891896 0.683300 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3499(3) 0.5700(2) 0.49787(18) 0.0364(8) Uani 1 1 d . . . . .
H5 H 0.364303 0.527293 0.472212 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2323(3) 0.89434(19) 0.74520(18) 0.0357(7) Uani 1 1 d . . . . .
C32 C 0.5299(3) 0.5365(2) 0.69206(17) 0.0370(7) Uani 1 1 d . . . . .
H32A H 0.499955 0.583804 0.672412 0.055 Uiso 1 1 calc R U . . .
H32B H 0.567462 0.506866 0.658334 0.055 Uiso 1 1 calc R U . . .
H32C H 0.594397 0.545795 0.729745 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5249(3) 0.7780(2) 0.71989(17) 0.0347(7) Uani 1 1 d . . . . .
H21A H 0.593906 0.770222 0.755652 0.052 Uiso 1 1 calc R U . . .
H21B H 0.552690 0.813357 0.687460 0.052 Uiso 1 1 calc R U . . .
H21C H 0.503243 0.730795 0.697563 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2102(3) 0.42011(18) 0.75883(16) 0.0304(7) Uani 1 1 d . . . . .
H26 H 0.140146 0.393745 0.773411 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1839(4) 0.3447(2) 0.65301(18) 0.0377(8) Uani 1 1 d . . . . .
H31A H 0.109816 0.367357 0.627398 0.057 Uiso 1 1 calc R U . . .
H31B H 0.155213 0.304675 0.680728 0.057 Uiso 1 1 calc R U . . .
H31C H 0.241464 0.324612 0.622264 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2174(4) 0.4959(2) 0.86379(17) 0.0400(8) Uani 1 1 d . . . . .
H30A H 0.287299 0.494930 0.899844 0.060 Uiso 1 1 calc R U . . .
H30B H 0.151472 0.460492 0.873573 0.060 Uiso 1 1 calc R U . . .
H30C H 0.180737 0.545779 0.860156 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2065(3) 0.7627(2) 0.89050(16) 0.0380(8) Uani 1 1 d . . . . .
H23A H 0.134700 0.790917 0.904805 0.057 Uiso 1 1 calc R U . . .
H23B H 0.274833 0.759986 0.927270 0.057 Uiso 1 1 calc R U . . .
H23C H 0.178044 0.712568 0.877766 0.057 Uiso 1 1 calc R U . . .
B3 B 0.0092(3) 0.5849(2) 0.61769(17) 0.0261(7) Uani 1 1 d . . . . .
H3 H 0.054939 0.529221 0.625260 0.031 Uiso 1 1 calc R U . . .
B11 B -0.0343(3) 0.7140(2) 0.53462(17) 0.0282(7) Uani 1 1 d . . . . .
H11 H -0.017999 0.742985 0.487071 0.034 Uiso 1 1 calc R U . . .
B10 B -0.1225(3) 0.7553(2) 0.59559(18) 0.0310(8) Uani 1 1 d . . . . .
H10 H -0.165708 0.811716 0.588447 0.037 Uiso 1 1 calc R U . . .
B7 B -0.0566(3) 0.6169(2) 0.53766(18) 0.0287(7) Uani 1 1 d . . . . .
H7A H -0.055087 0.581748 0.491940 0.034 Uiso 1 1 calc R U . . .
B6 B 0.0446(3) 0.74208(19) 0.61317(17) 0.0252(7) Uani 1 1 d . . . . .
H6A H 0.113701 0.789352 0.617754 0.030 Uiso 1 1 calc R U . . .
B12 B -0.1859(3) 0.6771(3) 0.54893(19) 0.0340(8) Uani 1 1 d . . . . .
H12 H -0.270992 0.682015 0.511045 0.041 Uiso 1 1 calc R U . . .
B9 B -0.1998(3) 0.6824(3) 0.63615(19) 0.0347(8) Uani 1 1 d . . . . .
H9 H -0.294529 0.690670 0.655753 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1552(4) 0.9555(2) 0.7097(2) 0.0529(10) Uani 1 1 d . . . . .
H22A H 0.115323 0.937206 0.666758 0.079 Uiso 1 1 calc R U . . .
H22B H 0.211234 0.997239 0.702211 0.079 Uiso 1 1 calc R U . . .
H22C H 0.088762 0.971689 0.737203 0.079 Uiso 1 1 calc R U . . .
B5 B -0.0565(3) 0.7226(2) 0.67543(17) 0.0291(7) Uani 1 1 d . . . . .
H5A H -0.055404 0.757491 0.721444 0.035 Uiso 1 1 calc R U . . .
B8 B -0.1585(3) 0.5966(2) 0.60025(19) 0.0340(8) Uani 1 1 d . . . . .
H8A H -0.225090 0.548203 0.596164 0.041 Uiso 1 1 calc R U . . .
B4 B -0.0791(4) 0.6265(2) 0.67810(18) 0.0316(8) Uani 1 1 d . . . . .
H4A H -0.093201 0.597777 0.726071 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5703(8) 0.6275(6) 0.9765(5) 0.0459(7) Uani 0.5 1 d D . P A 2
H13A H 0.616622 0.583793 0.994825 0.069 Uiso 0.5 1 calc R U P A 2
H13B H 0.479912 0.622962 0.983511 0.069 Uiso 0.5 1 calc R U P A 2
H13C H 0.605935 0.671957 0.999128 0.069 Uiso 0.5 1 calc R U P A 2
C11A C 0.5836(4) 0.6333(2) 0.9004(2) 0.0459(7) Uani 1 1 d . . . . .
C14A C 0.7149(9) 0.6381(6) 0.8646(4) 0.0459(7) Uani 0.5 1 d D . P A 1
H14A H 0.694377 0.644092 0.816350 0.069 Uiso 0.5 1 calc R U P A 1
H14B H 0.764282 0.592620 0.873528 0.069 Uiso 0.5 1 calc R U P A 1
H14C H 0.765234 0.680616 0.882417 0.069 Uiso 0.5 1 calc R U P A 1
C14 C 0.7251(9) 0.6388(5) 0.8893(4) 0.0459(7) Uani 0.5 1 d D . P A 2
H14D H 0.763900 0.680532 0.915030 0.069 Uiso 0.5 1 calc R U P A 2
H14E H 0.733070 0.646628 0.841760 0.069 Uiso 0.5 1 calc R U P A 2
H14F H 0.768682 0.592917 0.904050 0.069 Uiso 0.5 1 calc R U P A 2
C13A C 0.6160(8) 0.6225(6) 0.9725(5) 0.0459(7) Uani 0.5 1 d D . P A 1
H13D H 0.661539 0.666127 0.991463 0.069 Uiso 0.5 1 calc R U P A 1
H13E H 0.670487 0.578731 0.980048 0.069 Uiso 0.5 1 calc R U P A 1
H13F H 0.537606 0.615444 0.994059 0.069 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C9 2.015(3) . ?
Au1 C1 2.042(3) . ?
O2 C12 1.201(4) . ?
O1 C10 1.203(4) . ?
N2 C9 1.351(4) . ?
N2 C15 1.462(4) . ?
N2 C12 1.414(4) . ?
N1 C9 1.351(4) . ?
N1 C24 1.459(4) . ?
N1 C10 1.416(4) . ?
C3 C4 1.394(4) . ?
C3 C8 1.397(4) . ?
C3 C2 1.512(4) . ?
C20 C15 1.395(4) . ?
C20 C19 1.384(5) . ?
C20 C21 1.502(4) . ?
C25 C24 1.395(5) . ?
C25 C26 1.385(5) . ?
C25 C30 1.508(4) . ?
C15 C16 1.389(4) . ?
C24 C29 1.396(4) . ?
C1 C2 1.679(4) . ?
C1 B3 1.726(5) . ?
C1 B6 1.716(5) . ?
C1 B5 1.703(4) . ?
C1 B4 1.708(5) . ?
C29 C28 1.390(4) . ?
C29 C32 1.507(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(5) . ?
C6 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C27 C28 1.383(5) . ?
C27 C26 1.404(4) . ?
C27 C31 1.508(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.394(4) . ?
C7 H7 0.9500 . ?
C12 C11A 1.516(5) . ?
C28 H28 0.9500 . ?
C10 C11A 1.520(5) . ?
C16 C17 1.392(5) . ?
C16 C23 1.502(5) . ?
C2 B3 1.724(4) . ?
C2 B11 1.714(5) . ?
C2 B7 1.713(4) . ?
C2 B6 1.719(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.397(5) . ?
C5 H5 0.9500 . ?
C18 C22 1.508(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
B3 H3 1.1200 . ?
B3 B7 1.784(5) . ?
B3 B8 1.779(5) . ?
B3 B4 1.773(5) . ?
B11 H11 1.1200 . ?
B11 B10 1.778(5) . ?
B11 B7 1.773(6) . ?
B11 B6 1.784(5) . ?
B11 B12 1.781(5) . ?
B10 H10 1.1200 . ?
B10 B6 1.777(5) . ?
B10 B12 1.787(6) . ?
B10 B9 1.789(6) . ?
B10 B5 1.786(5) . ?
B7 H7A 1.1200 . ?
B7 B12 1.777(5) . ?
B7 B8 1.775(5) . ?
B6 H6A 1.1200 . ?
B6 B5 1.762(5) . ?
B12 H12 1.1200 . ?
B12 B9 1.780(5) . ?
B12 B8 1.791(6) . ?
B9 H9 1.1200 . ?
B9 B5 1.786(5) . ?
B9 B8 1.783(6) . ?
B9 B4 1.770(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B5 H5A 1.1200 . ?
B5 B4 1.755(6) . ?
B8 H8A 1.1200 . ?
B8 B4 1.784(5) . ?
B4 H4A 1.1200 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11A 1.558(11) . ?
C11A C14A 1.626(11) . ?
C11A C14 1.533(11) . ?
C11A C13A 1.471(10) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 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
C9 Au1 C1 175.89(11) . . ?
C9 N2 C15 116.0(2) . . ?
C9 N2 C12 125.1(3) . . ?
C12 N2 C15 118.9(3) . . ?
C9 N1 C24 115.9(2) . . ?
C9 N1 C10 124.5(3) . . ?
C10 N1 C24 119.6(3) . . ?
N2 C9 Au1 118.9(2) . . ?
N2 C9 N1 119.6(3) . . ?
N1 C9 Au1 121.4(2) . . ?
C4 C3 C8 118.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C8 C3 C2 121.3(3) . . ?
C15 C20 C21 121.5(3) . . ?
C19 C20 C15 117.3(3) . . ?
C19 C20 C21 121.2(3) . . ?
C24 C25 C30 121.2(3) . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 C30 120.7(3) . . ?
C20 C15 N2 117.8(3) . . ?
C16 C15 N2 118.8(3) . . ?
C16 C15 C20 123.1(3) . . ?
C25 C24 N1 118.9(3) . . ?
C25 C24 C29 122.5(3) . . ?
C29 C24 N1 118.5(3) . . ?
C2 C1 Au1 119.42(18) . . ?
C2 C1 B3 60.80(18) . . ?
C2 C1 B6 60.81(18) . . ?
C2 C1 B5 110.0(2) . . ?
C2 C1 B4 109.8(2) . . ?
B3 C1 Au1 116.7(2) . . ?
B6 C1 Au1 118.96(19) . . ?
B6 C1 B3 112.8(2) . . ?
B5 C1 Au1 121.72(19) . . ?
B5 C1 B3 113.1(2) . . ?
B5 C1 B6 62.05(19) . . ?
B5 C1 B4 61.9(2) . . ?
B4 C1 Au1 120.7(2) . . ?
B4 C1 B3 62.2(2) . . ?
B4 C1 B6 112.7(2) . . ?
C24 C29 C32 122.0(3) . . ?
C28 C29 C24 117.4(3) . . ?
C28 C29 C32 120.6(3) . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 C31 121.5(3) . . ?
C26 C27 C31 119.9(3) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
O2 C12 N2 119.9(3) . . ?
O2 C12 C11A 122.8(3) . . ?
N2 C12 C11A 117.3(3) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.1(3) . . ?
C27 C28 H28 118.9 . . ?
O1 C10 N1 120.0(3) . . ?
O1 C10 C11A 122.6(3) . . ?
N1 C10 C11A 117.4(3) . . ?
C15 C16 C17 117.2(3) . . ?
C15 C16 C23 121.6(3) . . ?
C17 C16 C23 121.1(3) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 B3 115.8(2) . . ?
C3 C2 B11 122.5(2) . . ?
C3 C2 B7 121.0(2) . . ?
C3 C2 B6 118.5(2) . . ?
C1 C2 B3 60.93(18) . . ?
C1 C2 B11 110.9(2) . . ?
C1 C2 B7 110.8(2) . . ?
C1 C2 B6 60.64(18) . . ?
B11 C2 B3 113.8(2) . . ?
B11 C2 B6 62.64(19) . . ?
B7 C2 B3 62.6(2) . . ?
B7 C2 B11 62.3(2) . . ?
B7 C2 B6 113.5(2) . . ?
B6 C2 B3 112.8(2) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.9(3) . . ?
C18 C19 H19 119.1 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 C22 120.8(3) . . ?
C19 C18 C22 120.7(3) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 B3 H3 123.7 . . ?
C1 B3 B7 105.4(2) . . ?
C1 B3 B8 105.7(3) . . ?
C1 B3 B4 58.42(19) . . ?
C2 B3 C1 58.27(17) . . ?
C2 B3 H3 124.2 . . ?
C2 B3 B7 58.42(19) . . ?
C2 B3 B8 105.1(3) . . ?
C2 B3 B4 104.9(3) . . ?
B7 B3 H3 122.4 . . ?
B8 B3 H3 122.6 . . ?
B8 B3 B7 59.8(2) . . ?
B4 B3 H3 122.4 . . ?
B4 B3 B7 107.5(3) . . ?
B4 B3 B8 60.3(2) . . ?
C2 B11 H11 124.2 . . ?
C2 B11 B10 105.4(2) . . ?
C2 B11 B7 58.81(19) . . ?
C2 B11 B6 58.81(18) . . ?
C2 B11 B12 105.4(3) . . ?
B10 B11 H11 122.1 . . ?
B10 B11 B6 59.84(19) . . ?
B10 B11 B12 60.3(2) . . ?
B7 B11 H11 121.7 . . ?
B7 B11 B10 108.1(3) . . ?
B7 B11 B6 107.6(2) . . ?
B7 B11 B12 60.0(2) . . ?
B6 B11 H11 121.8 . . ?
B12 B11 H11 122.1 . . ?
B12 B11 B6 107.9(2) . . ?
B11 B10 H10 121.8 . . ?
B11 B10 B12 59.9(2) . . ?
B11 B10 B9 107.5(3) . . ?
B11 B10 B5 107.4(2) . . ?
B6 B10 B11 60.24(19) . . ?
B6 B10 H10 122.0 . . ?
B6 B10 B12 107.9(2) . . ?
B6 B10 B9 107.4(3) . . ?
B6 B10 B5 59.27(19) . . ?
B12 B10 H10 121.8 . . ?
B12 B10 B9 59.7(2) . . ?
B9 B10 H10 122.1 . . ?
B5 B10 H10 122.2 . . ?
B5 B10 B12 107.6(3) . . ?
B5 B10 B9 60.0(2) . . ?
C2 B7 B3 59.02(18) . . ?
C2 B7 B11 58.87(19) . . ?
C2 B7 H7A 124.1 . . ?
C2 B7 B12 105.7(3) . . ?
C2 B7 B8 105.7(2) . . ?
B3 B7 H7A 121.5 . . ?
B11 B7 B3 108.1(2) . . ?
B11 B7 H7A 121.3 . . ?
B11 B7 B12 60.2(2) . . ?
B11 B7 B8 108.7(3) . . ?
B12 B7 B3 108.4(2) . . ?
B12 B7 H7A 121.9 . . ?
B8 B7 B3 60.0(2) . . ?
B8 B7 H7A 121.8 . . ?
B8 B7 B12 60.6(2) . . ?
C1 B6 C2 58.55(17) . . ?
C1 B6 B11 106.0(2) . . ?
C1 B6 B10 106.0(2) . . ?
C1 B6 H6A 123.4 . . ?
C1 B6 B5 58.61(19) . . ?
C2 B6 B11 58.55(19) . . ?
C2 B6 B10 105.3(2) . . ?
C2 B6 H6A 124.0 . . ?
C2 B6 B5 105.5(2) . . ?
B11 B6 H6A 122.0 . . ?
B10 B6 B11 59.92(19) . . ?
B10 B6 H6A 122.5 . . ?
B5 B6 B11 108.3(2) . . ?
B5 B6 B10 60.6(2) . . ?
B5 B6 H6A 121.9 . . ?
B11 B12 B10 59.8(2) . . ?
B11 B12 H12 122.0 . . ?
B11 B12 B8 107.6(2) . . ?
B10 B12 H12 121.7 . . ?
B10 B12 B8 108.0(3) . . ?
B7 B12 B11 59.8(2) . . ?
B7 B12 B10 107.5(2) . . ?
B7 B12 H12 122.2 . . ?
B7 B12 B9 107.5(3) . . ?
B7 B12 B8 59.7(2) . . ?
B9 B12 B11 107.8(3) . . ?
B9 B12 B10 60.2(2) . . ?
B9 B12 H12 121.8 . . ?
B9 B12 B8 59.9(2) . . ?
B8 B12 H12 121.9 . . ?
B10 B9 H9 121.8 . . ?
B12 B9 B10 60.1(2) . . ?
B12 B9 H9 121.4 . . ?
B12 B9 B5 107.9(3) . . ?
B12 B9 B8 60.3(2) . . ?
B5 B9 B10 59.9(2) . . ?
B5 B9 H9 122.2 . . ?
B8 B9 B10 108.3(3) . . ?
B8 B9 H9 121.5 . . ?
B8 B9 B5 107.6(2) . . ?
B4 B9 B10 107.4(2) . . ?
B4 B9 B12 108.2(3) . . ?
B4 B9 H9 122.0 . . ?
B4 B9 B5 59.1(2) . . ?
B4 B9 B8 60.3(2) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 B5 B10 106.2(2) . . ?
C1 B5 B6 59.34(18) . . ?
C1 B5 B9 105.9(3) . . ?
C1 B5 H5A 123.6 . . ?
C1 B5 B4 59.17(19) . . ?
B10 B5 B9 60.1(2) . . ?
B10 B5 H5A 121.9 . . ?
B6 B5 B10 60.10(19) . . ?
B6 B5 B9 108.1(2) . . ?
B6 B5 H5A 121.4 . . ?
B9 B5 H5A 122.1 . . ?
B4 B5 B10 108.3(3) . . ?
B4 B5 B6 108.3(2) . . ?
B4 B5 B9 60.0(2) . . ?
B4 B5 H5A 121.4 . . ?
B3 B8 B12 108.0(3) . . ?
B3 B8 B9 107.6(3) . . ?
B3 B8 H8A 121.6 . . ?
B3 B8 B4 59.7(2) . . ?
B7 B8 B3 60.27(19) . . ?
B7 B8 B12 59.8(2) . . ?
B7 B8 B9 107.4(3) . . ?
B7 B8 H8A 121.9 . . ?
B7 B8 B4 107.4(2) . . ?
B12 B8 H8A 122.0 . . ?
B9 B8 B12 59.7(2) . . ?
B9 B8 H8A 122.1 . . ?
B9 B8 B4 59.5(2) . . ?
B4 B8 B12 107.2(3) . . ?
B4 B8 H8A 122.4 . . ?
C1 B4 B3 59.42(18) . . ?
C1 B4 B9 106.4(3) . . ?
C1 B4 B5 58.89(19) . . ?
C1 B4 B8 106.3(2) . . ?
C1 B4 H4A 123.6 . . ?
B3 B4 B8 60.0(2) . . ?
B3 B4 H4A 121.4 . . ?
B9 B4 B3 108.4(3) . . ?
B9 B4 B8 60.2(2) . . ?
B9 B4 H4A 121.6 . . ?
B5 B4 B3 108.4(2) . . ?
B5 B4 B9 60.9(2) . . ?
B5 B4 B8 109.0(3) . . ?
B5 B4 H4A 121.0 . . ?
B8 B4 H4A 121.8 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11A C13 H13A 109.5 . . ?
C11A C13 H13B 109.5 . . ?
C11A C13 H13C 109.5 . . ?
C12 C11A C10 115.3(3) . . ?
C12 C11A C13 103.6(4) . . ?
C12 C11A C14A 102.4(5) . . ?
C12 C11A C14 108.7(5) . . ?
C10 C11A C13 107.4(5) . . ?
C10 C11A C14A 101.5(4) . . ?
C10 C11A C14 112.0(5) . . ?
C14 C11A C13 109.5(5) . . ?
C13A C11A C12 115.3(5) . . ?
C13A C11A C10 111.9(5) . . ?
C13A C11A C14A 108.8(5) . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11A C14 H14D 109.5 . . ?
C11A C14 H14E 109.5 . . ?
C11A C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 C2 C3 0.2(3) . . . . ?
Au1 C1 C2 B3 106.1(2) . . . . ?
Au1 C1 C2 B11 -147.6(2) . . . . ?
Au1 C1 C2 B7 145.2(2) . . . . ?
Au1 C1 C2 B6 -108.8(2) . . . . ?
Au1 C1 B3 C2 -110.4(2) . . . . ?
Au1 C1 B3 B7 -146.37(19) . . . . ?
Au1 C1 B3 B8 151.3(2) . . . . ?
Au1 C1 B3 B4 112.3(2) . . . . ?
Au1 C1 B6 C2 109.5(2) . . . . ?
Au1 C1 B6 B11 145.28(19) . . . . ?
Au1 C1 B6 B10 -152.1(2) . . . . ?
Au1 C1 B6 B5 -112.7(2) . . . . ?
Au1 C1 B5 B10 147.6(2) . . . . ?
Au1 C1 B5 B6 108.4(2) . . . . ?
Au1 C1 B5 B9 -149.6(2) . . . . ?
Au1 C1 B5 B4 -110.5(3) . . . . ?
Au1 C1 B4 B3 -106.2(2) . . . . ?
Au1 C1 B4 B9 151.8(2) . . . . ?
Au1 C1 B4 B5 112.1(2) . . . . ?
Au1 C1 B4 B8 -145.2(2) . . . . ?
O2 C12 C11A C10 174.3(3) . . . . ?
O2 C12 C11A C13 57.3(6) . . . . ?
O2 C12 C11A C14A -76.4(5) . . . . ?
O2 C12 C11A C14 -59.0(5) . . . . ?
O2 C12 C11A C13A 41.6(7) . . . . ?
O1 C10 C11A C12 -171.1(4) . . . . ?
O1 C10 C11A C13 -56.3(6) . . . . ?
O1 C10 C11A C14A 79.0(5) . . . . ?
O1 C10 C11A C14 63.9(6) . . . . ?
O1 C10 C11A C13A -36.8(6) . . . . ?
N2 C15 C16 C17 -171.3(3) . . . . ?
N2 C15 C16 C23 6.3(4) . . . . ?
N2 C12 C11A C10 -8.1(5) . . . . ?
N2 C12 C11A C13 -125.1(4) . . . . ?
N2 C12 C11A C14A 101.2(4) . . . . ?
N2 C12 C11A C14 118.5(4) . . . . ?
N2 C12 C11A C13A -140.9(5) . . . . ?
N1 C24 C29 C28 -173.6(3) . . . . ?
N1 C24 C29 C32 3.9(4) . . . . ?
N1 C10 C11A C12 10.3(5) . . . . ?
N1 C10 C11A C13 125.1(4) . . . . ?
N1 C10 C11A C14A -99.5(5) . . . . ?
N1 C10 C11A C14 -114.7(5) . . . . ?
N1 C10 C11A C13A 144.6(5) . . . . ?
C9 N2 C15 C20 -85.0(3) . . . . ?
C9 N2 C15 C16 88.8(3) . . . . ?
C9 N2 C12 O2 -178.1(3) . . . . ?
C9 N2 C12 C11A 4.3(5) . . . . ?
C9 N1 C24 C25 -90.2(3) . . . . ?
C9 N1 C24 C29 85.9(3) . . . . ?
C9 N1 C10 O1 172.4(3) . . . . ?
C9 N1 C10 C11A -9.0(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C8 C7 C6 0.2(5) . . . . ?
C3 C2 B3 C1 108.5(3) . . . . ?
C3 C2 B3 B7 -113.2(3) . . . . ?
C3 C2 B3 B8 -152.2(2) . . . . ?
C3 C2 B3 B4 145.2(3) . . . . ?
C3 C2 B11 B10 -147.0(3) . . . . ?
C3 C2 B11 B7 110.9(3) . . . . ?
C3 C2 B11 B6 -107.9(3) . . . . ?
C3 C2 B11 B12 150.2(3) . . . . ?
C3 C2 B7 B3 105.1(3) . . . . ?
C3 C2 B7 B11 -113.1(3) . . . . ?
C3 C2 B7 B12 -152.6(3) . . . . ?
C3 C2 B7 B8 144.3(3) . . . . ?
C3 C2 B6 C1 -107.2(3) . . . . ?
C3 C2 B6 B11 114.0(3) . . . . ?
C3 C2 B6 B10 153.1(3) . . . . ?
C3 C2 B6 B5 -143.8(3) . . . . ?
C20 C15 C16 C17 2.2(5) . . . . ?
C20 C15 C16 C23 179.8(3) . . . . ?
C20 C19 C18 C17 3.1(5) . . . . ?
C20 C19 C18 C22 -174.6(3) . . . . ?
C25 C24 C29 C28 2.3(5) . . . . ?
C25 C24 C29 C32 179.8(3) . . . . ?
C15 N2 C9 Au1 -4.5(3) . . . . ?
C15 N2 C9 N1 177.4(3) . . . . ?
C15 N2 C12 O2 2.4(5) . . . . ?
C15 N2 C12 C11A -175.2(3) . . . . ?
C15 C20 C19 C18 -0.1(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C24 N1 C9 Au1 4.0(4) . . . . ?
C24 N1 C9 N2 -178.0(3) . . . . ?
C24 N1 C10 O1 -4.9(5) . . . . ?
C24 N1 C10 C11A 173.7(3) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C24 C29 C28 C27 -0.2(5) . . . . ?
C1 C2 B3 B7 138.3(2) . . . . ?
C1 C2 B3 B8 99.4(2) . . . . ?
C1 C2 B3 B4 36.7(2) . . . . ?
C1 C2 B11 B10 -1.1(3) . . . . ?
C1 C2 B11 B7 -103.3(2) . . . . ?
C1 C2 B11 B6 37.9(2) . . . . ?
C1 C2 B11 B12 -63.9(3) . . . . ?
C1 C2 B7 B3 -38.4(2) . . . . ?
C1 C2 B7 B11 103.4(2) . . . . ?
C1 C2 B7 B12 63.9(3) . . . . ?
C1 C2 B7 B8 0.7(3) . . . . ?
C1 C2 B6 B11 -138.8(2) . . . . ?
C1 C2 B6 B10 -99.7(2) . . . . ?
C1 C2 B6 B5 -36.6(2) . . . . ?
C1 B3 B7 C2 35.9(2) . . . . ?
C1 B3 B7 B11 2.1(3) . . . . ?
C1 B3 B7 B12 -61.7(3) . . . . ?
C1 B3 B7 B8 -99.5(3) . . . . ?
C1 B3 B8 B7 99.0(3) . . . . ?
C1 B3 B8 B12 61.6(3) . . . . ?
C1 B3 B8 B9 -1.4(3) . . . . ?
C1 B3 B8 B4 -38.1(2) . . . . ?
C1 B3 B4 B9 98.6(3) . . . . ?
C1 B3 B4 B5 34.0(2) . . . . ?
C1 B3 B4 B8 135.8(3) . . . . ?
C1 B6 B5 B10 -135.6(3) . . . . ?
C1 B6 B5 B9 -98.1(3) . . . . ?
C1 B6 B5 B4 -34.6(2) . . . . ?
C1 B5 B4 B3 -34.2(2) . . . . ?
C1 B5 B4 B9 -135.5(2) . . . . ?
C1 B5 B4 B8 -97.9(3) . . . . ?
C4 C3 C8 C7 0.7(5) . . . . ?
C4 C3 C2 C1 120.5(3) . . . . ?
C4 C3 C2 B3 51.4(4) . . . . ?
C4 C3 C2 B11 -95.7(4) . . . . ?
C4 C3 C2 B7 -20.8(4) . . . . ?
C4 C3 C2 B6 -169.8(3) . . . . ?
C8 C3 C4 C5 -0.7(5) . . . . ?
C8 C3 C2 C1 -59.9(4) . . . . ?
C8 C3 C2 B3 -129.0(3) . . . . ?
C8 C3 C2 B11 83.9(4) . . . . ?
C8 C3 C2 B7 158.8(3) . . . . ?
C8 C3 C2 B6 9.8(4) . . . . ?
C7 C6 C5 C4 0.9(5) . . . . ?
C12 N2 C9 Au1 176.0(2) . . . . ?
C12 N2 C9 N1 -2.1(5) . . . . ?
C12 N2 C15 C20 94.5(3) . . . . ?
C12 N2 C15 C16 -91.7(3) . . . . ?
C28 C27 C26 C25 2.1(5) . . . . ?
C10 N1 C9 Au1 -173.4(2) . . . . ?
C10 N1 C9 N2 4.6(5) . . . . ?
C10 N1 C24 C25 87.4(4) . . . . ?
C10 N1 C24 C29 -96.6(4) . . . . ?
C16 C17 C18 C19 -3.5(5) . . . . ?
C16 C17 C18 C22 174.1(3) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
C2 C3 C8 C7 -178.9(3) . . . . ?
C2 C1 B3 B7 -36.0(2) . . . . ?
C2 C1 B3 B8 -98.3(3) . . . . ?
C2 C1 B3 B4 -137.3(3) . . . . ?
C2 C1 B6 B11 35.8(2) . . . . ?
C2 C1 B6 B10 98.4(2) . . . . ?
C2 C1 B6 B5 137.7(2) . . . . ?
C2 C1 B5 B10 0.5(3) . . . . ?
C2 C1 B5 B6 -38.7(2) . . . . ?
C2 C1 B5 B9 63.3(3) . . . . ?
C2 C1 B5 B4 102.4(3) . . . . ?
C2 C1 B4 B3 39.0(2) . . . . ?
C2 C1 B4 B9 -63.0(3) . . . . ?
C2 C1 B4 B5 -102.7(3) . . . . ?
C2 C1 B4 B8 0.0(3) . . . . ?
C2 B3 B7 B11 -33.8(2) . . . . ?
C2 B3 B7 B12 -97.6(3) . . . . ?
C2 B3 B7 B8 -135.4(3) . . . . ?
C2 B3 B8 B7 38.3(2) . . . . ?
C2 B3 B8 B12 1.0(3) . . . . ?
C2 B3 B8 B9 -62.1(3) . . . . ?
C2 B3 B8 B4 -98.8(3) . . . . ?
C2 B3 B4 C1 -36.7(2) . . . . ?
C2 B3 B4 B9 61.9(3) . . . . ?
C2 B3 B4 B5 -2.7(3) . . . . ?
C2 B3 B4 B8 99.1(3) . . . . ?
C2 B11 B10 B6 38.6(2) . . . . ?
C2 B11 B10 B12 -99.2(3) . . . . ?
C2 B11 B10 B9 -61.8(3) . . . . ?
C2 B11 B10 B5 1.4(3) . . . . ?
C2 B11 B7 B3 33.9(2) . . . . ?
C2 B11 B7 B12 135.1(3) . . . . ?
C2 B11 B7 B8 97.4(3) . . . . ?
C2 B11 B6 C1 -35.8(2) . . . . ?
C2 B11 B6 B10 -135.4(3) . . . . ?
C2 B11 B6 B5 -97.4(3) . . . . ?
C2 B11 B12 B10 99.2(3) . . . . ?
C2 B11 B12 B7 -38.8(2) . . . . ?
C2 B11 B12 B9 61.5(3) . . . . ?
C2 B11 B12 B8 -1.7(3) . . . . ?
C2 B7 B12 B11 38.8(2) . . . . ?
C2 B7 B12 B10 1.5(3) . . . . ?
C2 B7 B12 B9 -61.9(3) . . . . ?
C2 B7 B12 B8 -99.5(3) . . . . ?
C2 B7 B8 B3 -38.7(2) . . . . ?
C2 B7 B8 B12 99.4(3) . . . . ?
C2 B7 B8 B9 62.0(3) . . . . ?
C2 B7 B8 B4 -0.7(4) . . . . ?
C2 B6 B5 C1 36.5(2) . . . . ?
C2 B6 B5 B10 -99.1(3) . . . . ?
C2 B6 B5 B9 -61.6(3) . . . . ?
C2 B6 B5 B4 1.9(3) . . . . ?
C19 C20 C15 N2 170.9(3) . . . . ?
C19 C20 C15 C16 -2.6(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C32 C29 C28 C27 -177.7(3) . . . . ?
C21 C20 C15 N2 -6.1(4) . . . . ?
C21 C20 C15 C16 -179.7(3) . . . . ?
C21 C20 C19 C18 177.0(3) . . . . ?
C26 C25 C24 N1 173.7(3) . . . . ?
C26 C25 C24 C29 -2.2(5) . . . . ?
C26 C27 C28 C29 -2.0(5) . . . . ?
C31 C27 C28 C29 176.8(3) . . . . ?
C31 C27 C26 C25 -176.7(3) . . . . ?
C30 C25 C24 N1 -3.9(5) . . . . ?
C30 C25 C24 C29 -179.8(3) . . . . ?
C30 C25 C26 C27 177.6(3) . . . . ?
C23 C16 C17 C18 -176.6(3) . . . . ?
B3 C1 C2 C3 -105.8(3) . . . . ?
B3 C1 C2 B11 106.4(3) . . . . ?
B3 C1 C2 B7 39.1(2) . . . . ?
B3 C1 C2 B6 145.2(2) . . . . ?
B3 C1 B6 C2 -32.7(2) . . . . ?
B3 C1 B6 B11 3.1(3) . . . . ?
B3 C1 B6 B10 65.6(3) . . . . ?
B3 C1 B6 B5 105.0(3) . . . . ?
B3 C1 B5 B10 -65.4(3) . . . . ?
B3 C1 B5 B6 -104.5(3) . . . . ?
B3 C1 B5 B9 -2.6(3) . . . . ?
B3 C1 B5 B4 36.6(2) . . . . ?
B3 C1 B4 B9 -102.1(3) . . . . ?
B3 C1 B4 B5 -141.7(3) . . . . ?
B3 C1 B4 B8 -39.0(3) . . . . ?
B3 C2 B11 B10 65.3(3) . . . . ?
B3 C2 B11 B7 -36.8(2) . . . . ?
B3 C2 B11 B6 104.4(3) . . . . ?
B3 C2 B11 B12 2.5(3) . . . . ?
B3 C2 B7 B11 141.8(2) . . . . ?
B3 C2 B7 B12 102.3(3) . . . . ?
B3 C2 B7 B8 39.2(2) . . . . ?
B3 C2 B6 C1 32.8(2) . . . . ?
B3 C2 B6 B11 -106.0(3) . . . . ?
B3 C2 B6 B10 -66.9(3) . . . . ?
B3 C2 B6 B5 -3.8(3) . . . . ?
B3 B7 B12 B11 100.8(3) . . . . ?
B3 B7 B12 B10 63.5(3) . . . . ?
B3 B7 B12 B9 0.0(4) . . . . ?
B3 B7 B12 B8 -37.5(2) . . . . ?
B3 B7 B8 B12 138.1(3) . . . . ?
B3 B7 B8 B9 100.7(3) . . . . ?
B3 B7 B8 B4 38.0(3) . . . . ?
B3 B8 B4 C1 38.7(2) . . . . ?
B3 B8 B4 B9 138.6(3) . . . . ?
B3 B8 B4 B5 100.8(3) . . . . ?
B11 C2 B3 C1 -101.6(3) . . . . ?
B11 C2 B3 B7 36.7(2) . . . . ?
B11 C2 B3 B8 -2.2(3) . . . . ?
B11 C2 B3 B4 -64.9(3) . . . . ?
B11 C2 B7 B3 -141.8(2) . . . . ?
B11 C2 B7 B12 -39.5(2) . . . . ?
B11 C2 B7 B8 -102.7(3) . . . . ?
B11 C2 B6 C1 138.8(2) . . . . ?
B11 C2 B6 B10 39.1(2) . . . . ?
B11 C2 B6 B5 102.2(3) . . . . ?
B11 B10 B6 C1 -99.5(3) . . . . ?
B11 B10 B6 C2 -38.4(2) . . . . ?
B11 B10 B6 B5 -137.9(3) . . . . ?
B11 B10 B12 B7 37.3(2) . . . . ?
B11 B10 B12 B9 137.8(3) . . . . ?
B11 B10 B12 B8 100.3(3) . . . . ?
B11 B10 B9 B12 -37.5(2) . . . . ?
B11 B10 B9 B5 100.4(3) . . . . ?
B11 B10 B9 B8 0.2(3) . . . . ?
B11 B10 B9 B4 63.8(3) . . . . ?
B11 B10 B5 C1 -1.2(3) . . . . ?
B11 B10 B5 B6 37.6(2) . . . . ?
B11 B10 B5 B9 -100.5(3) . . . . ?
B11 B10 B5 B4 -63.4(3) . . . . ?
B11 B7 B12 B10 -37.3(2) . . . . ?
B11 B7 B12 B9 -100.8(3) . . . . ?
B11 B7 B12 B8 -138.3(3) . . . . ?
B11 B7 B8 B3 -100.6(3) . . . . ?
B11 B7 B8 B12 37.6(2) . . . . ?
B11 B7 B8 B9 0.1(3) . . . . ?
B11 B7 B8 B4 -62.6(3) . . . . ?
B11 B6 B5 C1 97.9(3) . . . . ?
B11 B6 B5 B10 -37.7(3) . . . . ?
B11 B6 B5 B9 -0.2(3) . . . . ?
B11 B6 B5 B4 63.3(3) . . . . ?
B11 B12 B9 B10 37.5(3) . . . . ?
B11 B12 B9 B5 0.0(4) . . . . ?
B11 B12 B9 B8 -100.5(3) . . . . ?
B11 B12 B9 B4 -62.5(4) . . . . ?
B11 B12 B8 B3 0.5(3) . . . . ?
B11 B12 B8 B7 -37.1(2) . . . . ?
B11 B12 B8 B9 100.7(3) . . . . ?
B11 B12 B8 B4 63.4(3) . . . . ?
B10 B11 B7 C2 -97.4(2) . . . . ?
B10 B11 B7 B3 -63.5(3) . . . . ?
B10 B11 B7 B12 37.7(2) . . . . ?
B10 B11 B7 B8 0.0(3) . . . . ?
B10 B11 B6 C1 99.6(3) . . . . ?
B10 B11 B6 C2 135.4(3) . . . . ?
B10 B11 B6 B5 38.0(3) . . . . ?
B10 B11 B12 B7 -138.0(3) . . . . ?
B10 B11 B12 B9 -37.7(3) . . . . ?
B10 B11 B12 B8 -100.9(3) . . . . ?
B10 B6 B5 C1 135.6(3) . . . . ?
B10 B6 B5 B9 37.5(3) . . . . ?
B10 B6 B5 B4 101.0(3) . . . . ?
B10 B12 B9 B5 -37.5(3) . . . . ?
B10 B12 B9 B8 -138.0(3) . . . . ?
B10 B12 B9 B4 -100.1(3) . . . . ?
B10 B12 B8 B3 -62.7(3) . . . . ?
B10 B12 B8 B7 -100.2(3) . . . . ?
B10 B12 B8 B9 37.6(2) . . . . ?
B10 B12 B8 B4 0.3(3) . . . . ?
B10 B9 B5 C1 -99.8(3) . . . . ?
B10 B9 B5 B6 -37.5(2) . . . . ?
B10 B9 B5 B4 -138.5(3) . . . . ?
B10 B9 B8 B3 63.3(3) . . . . ?
B10 B9 B8 B7 -0.2(3) . . . . ?
B10 B9 B8 B12 -37.6(2) . . . . ?
B10 B9 B8 B4 100.1(3) . . . . ?
B10 B9 B4 C1 -1.8(3) . . . . ?
B10 B9 B4 B3 -64.3(3) . . . . ?
B10 B9 B4 B5 36.9(2) . . . . ?
B10 B9 B4 B8 -101.5(3) . . . . ?
B10 B5 B4 C1 98.3(2) . . . . ?
B10 B5 B4 B3 64.1(3) . . . . ?
B10 B5 B4 B9 -37.2(2) . . . . ?
B10 B5 B4 B8 0.4(3) . . . . ?
B7 C2 B3 C1 -138.3(2) . . . . ?
B7 C2 B3 B8 -39.0(2) . . . . ?
B7 C2 B3 B4 -101.6(3) . . . . ?
B7 C2 B11 B10 102.1(3) . . . . ?
B7 C2 B11 B6 141.2(2) . . . . ?
B7 C2 B11 B12 39.3(2) . . . . ?
B7 C2 B6 C1 101.5(3) . . . . ?
B7 C2 B6 B11 -37.2(2) . . . . ?
B7 C2 B6 B10 1.8(3) . . . . ?
B7 C2 B6 B5 65.0(3) . . . . ?
B7 B3 B8 B12 -37.3(3) . . . . ?
B7 B3 B8 B9 -100.4(3) . . . . ?
B7 B3 B8 B4 -137.1(3) . . . . ?
B7 B3 B4 C1 -97.7(3) . . . . ?
B7 B3 B4 B9 0.9(3) . . . . ?
B7 B3 B4 B5 -63.7(3) . . . . ?
B7 B3 B4 B8 38.1(3) . . . . ?
B7 B11 B10 B6 100.2(3) . . . . ?
B7 B11 B10 B12 -37.6(2) . . . . ?
B7 B11 B10 B9 -0.1(3) . . . . ?
B7 B11 B10 B5 63.1(3) . . . . ?
B7 B11 B6 C1 -1.6(3) . . . . ?
B7 B11 B6 C2 34.2(2) . . . . ?
B7 B11 B6 B10 -101.1(3) . . . . ?
B7 B11 B6 B5 -63.1(3) . . . . ?
B7 B11 B12 B10 138.0(3) . . . . ?
B7 B11 B12 B9 100.3(3) . . . . ?
B7 B11 B12 B8 37.1(2) . . . . ?
B7 B12 B9 B10 100.6(3) . . . . ?
B7 B12 B9 B5 63.0(4) . . . . ?
B7 B12 B9 B8 -37.4(3) . . . . ?
B7 B12 B9 B4 0.5(4) . . . . ?
B7 B12 B8 B3 37.5(2) . . . . ?
B7 B12 B8 B9 137.8(3) . . . . ?
B7 B12 B8 B4 100.5(3) . . . . ?
B7 B8 B4 C1 0.4(4) . . . . ?
B7 B8 B4 B3 -38.3(3) . . . . ?
B7 B8 B4 B9 100.4(3) . . . . ?
B7 B8 B4 B5 62.5(3) . . . . ?
B6 C1 C2 C3 109.0(3) . . . . ?
B6 C1 C2 B3 -145.2(2) . . . . ?
B6 C1 C2 B11 -38.8(2) . . . . ?
B6 C1 C2 B7 -106.0(3) . . . . ?
B6 C1 B3 C2 32.7(2) . . . . ?
B6 C1 B3 B7 -3.2(3) . . . . ?
B6 C1 B3 B8 -65.5(3) . . . . ?
B6 C1 B3 B4 -104.6(3) . . . . ?
B6 C1 B5 B10 39.2(2) . . . . ?
B6 C1 B5 B9 102.0(3) . . . . ?
B6 C1 B5 B4 141.1(2) . . . . ?
B6 C1 B4 B3 104.7(3) . . . . ?
B6 C1 B4 B9 2.7(3) . . . . ?
B6 C1 B4 B5 -37.0(2) . . . . ?
B6 C1 B4 B8 65.7(3) . . . . ?
B6 C2 B3 C1 -32.7(2) . . . . ?
B6 C2 B3 B7 105.7(3) . . . . ?
B6 C2 B3 B8 66.7(3) . . . . ?
B6 C2 B3 B4 4.1(3) . . . . ?
B6 C2 B11 B10 -39.1(2) . . . . ?
B6 C2 B11 B7 -141.2(2) . . . . ?
B6 C2 B11 B12 -101.9(3) . . . . ?
B6 C2 B7 B3 -104.5(3) . . . . ?
B6 C2 B7 B11 37.4(2) . . . . ?
B6 C2 B7 B12 -2.1(3) . . . . ?
B6 C2 B7 B8 -65.3(3) . . . . ?
B6 B11 B10 B12 -137.8(3) . . . . ?
B6 B11 B10 B9 -100.4(3) . . . . ?
B6 B11 B10 B5 -37.2(2) . . . . ?
B6 B11 B7 C2 -34.2(2) . . . . ?
B6 B11 B7 B3 -0.3(3) . . . . ?
B6 B11 B7 B12 100.9(3) . . . . ?
B6 B11 B7 B8 63.2(3) . . . . ?
B6 B11 B12 B10 37.6(2) . . . . ?
B6 B11 B12 B7 -100.4(3) . . . . ?
B6 B11 B12 B9 -0.1(4) . . . . ?
B6 B11 B12 B8 -63.3(3) . . . . ?
B6 B10 B12 B11 -37.8(2) . . . . ?
B6 B10 B12 B7 -0.5(3) . . . . ?
B6 B10 B12 B9 100.0(3) . . . . ?
B6 B10 B12 B8 62.5(3) . . . . ?
B6 B10 B9 B12 -101.0(3) . . . . ?
B6 B10 B9 B5 36.9(2) . . . . ?
B6 B10 B9 B8 -63.3(3) . . . . ?
B6 B10 B9 B4 0.4(3) . . . . ?
B6 B10 B5 C1 -38.8(2) . . . . ?
B6 B10 B5 B9 -138.1(3) . . . . ?
B6 B10 B5 B4 -101.0(3) . . . . ?
B6 B5 B4 C1 34.7(2) . . . . ?
B6 B5 B4 B3 0.5(3) . . . . ?
B6 B5 B4 B9 -100.8(3) . . . . ?
B6 B5 B4 B8 -63.3(3) . . . . ?
B12 B11 B10 B6 137.8(3) . . . . ?
B12 B11 B10 B9 37.4(2) . . . . ?
B12 B11 B10 B5 100.6(3) . . . . ?
B12 B11 B7 C2 -135.1(3) . . . . ?
B12 B11 B7 B3 -101.2(3) . . . . ?
B12 B11 B7 B8 -37.7(2) . . . . ?
B12 B11 B6 C1 61.8(3) . . . . ?
B12 B11 B6 C2 97.5(3) . . . . ?
B12 B11 B6 B10 -37.8(3) . . . . ?
B12 B11 B6 B5 0.2(3) . . . . ?
B12 B10 B6 C1 -61.8(3) . . . . ?
B12 B10 B6 C2 -0.8(3) . . . . ?
B12 B10 B6 B11 37.7(2) . . . . ?
B12 B10 B6 B5 -100.2(3) . . . . ?
B12 B10 B9 B5 138.0(3) . . . . ?
B12 B10 B9 B8 37.8(2) . . . . ?
B12 B10 B9 B4 101.4(3) . . . . ?
B12 B10 B5 C1 62.0(3) . . . . ?
B12 B10 B5 B6 100.8(3) . . . . ?
B12 B10 B5 B9 -37.4(2) . . . . ?
B12 B10 B5 B4 -0.2(3) . . . . ?
B12 B7 B8 B3 -138.1(3) . . . . ?
B12 B7 B8 B9 -37.4(2) . . . . ?
B12 B7 B8 B4 -100.1(3) . . . . ?
B12 B9 B5 C1 -62.2(3) . . . . ?
B12 B9 B5 B10 37.6(3) . . . . ?
B12 B9 B5 B6 0.1(4) . . . . ?
B12 B9 B5 B4 -100.9(3) . . . . ?
B12 B9 B8 B3 101.0(3) . . . . ?
B12 B9 B8 B7 37.4(2) . . . . ?
B12 B9 B8 B4 137.7(3) . . . . ?
B12 B9 B4 C1 61.7(3) . . . . ?
B12 B9 B4 B3 -0.9(4) . . . . ?
B12 B9 B4 B5 100.4(3) . . . . ?
B12 B9 B4 B8 -38.0(3) . . . . ?
B12 B8 B4 C1 -62.5(3) . . . . ?
B12 B8 B4 B3 -101.2(3) . . . . ?
B12 B8 B4 B9 37.5(2) . . . . ?
B12 B8 B4 B5 -0.4(3) . . . . ?
B9 B10 B6 C1 1.2(3) . . . . ?
B9 B10 B6 C2 62.2(3) . . . . ?
B9 B10 B6 B11 100.6(3) . . . . ?
B9 B10 B6 B5 -37.2(2) . . . . ?
B9 B10 B12 B11 -137.8(3) . . . . ?
B9 B10 B12 B7 -100.5(3) . . . . ?
B9 B10 B12 B8 -37.5(2) . . . . ?
B9 B10 B5 C1 99.4(3) . . . . ?
B9 B10 B5 B6 138.1(3) . . . . ?
B9 B10 B5 B4 37.1(2) . . . . ?
B9 B12 B8 B3 -100.3(3) . . . . ?
B9 B12 B8 B7 -137.8(3) . . . . ?
B9 B12 B8 B4 -37.4(2) . . . . ?
B9 B5 B4 C1 135.5(2) . . . . ?
B9 B5 B4 B3 101.3(3) . . . . ?
B9 B5 B4 B8 37.6(2) . . . . ?
B9 B8 B4 C1 -99.9(3) . . . . ?
B9 B8 B4 B3 -138.6(3) . . . . ?
B9 B8 B4 B5 -37.9(2) . . . . ?
B5 C1 C2 C3 148.2(3) . . . . ?
B5 C1 C2 B3 -106.0(3) . . . . ?
B5 C1 C2 B11 0.4(3) . . . . ?
B5 C1 C2 B7 -66.8(3) . . . . ?
B5 C1 C2 B6 39.2(2) . . . . ?
B5 C1 B3 C2 100.8(3) . . . . ?
B5 C1 B3 B7 64.8(3) . . . . ?
B5 C1 B3 B8 2.5(3) . . . . ?
B5 C1 B3 B4 -36.5(3) . . . . ?
B5 C1 B6 C2 -137.7(2) . . . . ?
B5 C1 B6 B11 -102.0(2) . . . . ?
B5 C1 B6 B10 -39.4(2) . . . . ?
B5 C1 B4 B3 141.7(3) . . . . ?
B5 C1 B4 B9 39.7(2) . . . . ?
B5 C1 B4 B8 102.7(3) . . . . ?
B5 B10 B6 C1 38.4(2) . . . . ?
B5 B10 B6 C2 99.4(3) . . . . ?
B5 B10 B6 B11 137.9(3) . . . . ?
B5 B10 B12 B11 -100.4(3) . . . . ?
B5 B10 B12 B7 -63.0(3) . . . . ?
B5 B10 B12 B9 37.5(2) . . . . ?
B5 B10 B12 B8 0.0(3) . . . . ?
B5 B10 B9 B12 -138.0(3) . . . . ?
B5 B10 B9 B8 -100.2(3) . . . . ?
B5 B10 B9 B4 -36.6(2) . . . . ?
B5 B9 B8 B3 0.0(4) . . . . ?
B5 B9 B8 B7 -63.6(3) . . . . ?
B5 B9 B8 B12 -101.0(3) . . . . ?
B5 B9 B8 B4 36.7(2) . . . . ?
B5 B9 B4 C1 -38.7(2) . . . . ?
B5 B9 B4 B3 -101.3(3) . . . . ?
B5 B9 B4 B8 -138.4(3) . . . . ?
B8 B3 B7 C2 135.4(3) . . . . ?
B8 B3 B7 B11 101.5(3) . . . . ?
B8 B3 B7 B12 37.8(3) . . . . ?
B8 B3 B4 C1 -135.8(3) . . . . ?
B8 B3 B4 B9 -37.2(3) . . . . ?
B8 B3 B4 B5 -101.8(3) . . . . ?
B8 B7 B12 B11 138.3(3) . . . . ?
B8 B7 B12 B10 101.0(3) . . . . ?
B8 B7 B12 B9 37.5(3) . . . . ?
B8 B12 B9 B10 138.0(3) . . . . ?
B8 B12 B9 B5 100.5(3) . . . . ?
B8 B12 B9 B4 37.9(3) . . . . ?
B8 B9 B5 C1 1.5(3) . . . . ?
B8 B9 B5 B10 101.3(3) . . . . ?
B8 B9 B5 B6 63.8(3) . . . . ?
B8 B9 B5 B4 -37.2(3) . . . . ?
B8 B9 B4 C1 99.7(3) . . . . ?
B8 B9 B4 B3 37.1(3) . . . . ?
B8 B9 B4 B5 138.4(3) . . . . ?
B4 C1 C2 C3 -145.5(3) . . . . ?
B4 C1 C2 B3 -39.6(2) . . . . ?
B4 C1 C2 B11 66.8(3) . . . . ?
B4 C1 C2 B7 -0.5(3) . . . . ?
B4 C1 C2 B6 105.6(3) . . . . ?
B4 C1 B3 C2 137.3(3) . . . . ?
B4 C1 B3 B7 101.3(3) . . . . ?
B4 C1 B3 B8 39.0(2) . . . . ?
B4 C1 B6 C2 -100.8(2) . . . . ?
B4 C1 B6 B11 -65.0(3) . . . . ?
B4 C1 B6 B10 -2.4(3) . . . . ?
B4 C1 B6 B5 36.9(2) . . . . ?
B4 C1 B5 B10 -101.9(3) . . . . ?
B4 C1 B5 B6 -141.1(3) . . . . ?
B4 C1 B5 B9 -39.1(2) . . . . ?
B4 B3 B7 C2 97.0(3) . . . . ?
B4 B3 B7 B11 63.2(3) . . . . ?
B4 B3 B7 B12 -0.6(3) . . . . ?
B4 B3 B7 B8 -38.3(3) . . . . ?
B4 B3 B8 B7 137.1(3) . . . . ?
B4 B3 B8 B12 99.8(3) . . . . ?
B4 B3 B8 B9 36.7(3) . . . . ?
B4 B9 B5 C1 38.7(2) . . . . ?
B4 B9 B5 B10 138.5(3) . . . . ?
B4 B9 B5 B6 101.0(3) . . . . ?
B4 B9 B8 B3 -36.8(2) . . . . ?
B4 B9 B8 B7 -100.3(3) . . . . ?
B4 B9 B8 B12 -137.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 200.2 47.6 ?
2 0.000 0.500 0.000 200.2 47.6 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.869
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DippDACAuCarb
_database_code_depnum_ccdc_archive 'CCDC 2280893'
loop_
_audit_author_name
_audit_author_address
'Alexander Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H57 Au B10 N2 O2'
_chemical_formula_sum            'C35 H57 Au B10 N2 O2'
_chemical_formula_weight         842.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20B10N2O2Au1
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'
Au Au -4.4197 7.2980 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.48602(12)
_cell_length_b                   19.7064(2)
_cell_length_c                   17.35568(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.0324(10)
_cell_angle_gamma                90
_cell_volume                     3922.93(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16155
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      75.6210
_cell_measurement_theta_min      3.3860
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.408
_exptl_absorpt_coefficient_mu    7.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.958
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  33.00   0.50    0.50    --    5.00  66.00-106.00   50
  2  ω    -46.00 -21.00   0.50    0.50    --    5.00 -66.00 118.00   50
  3  ω   -120.00 -20.00   0.50    0.50    --  -44.40 -66.00 118.00  200
  4  ω    -68.00  12.00   0.50    0.50    --  -46.40  66.00-106.00  160
  5  ω   -152.00-109.00   0.50    0.50    -- -107.20 -66.00 118.00   86
  6  ω   -135.00 -18.00   0.50    0.50    -- -107.20  66.00-106.00  234
  7  ω   -101.00 -23.00   0.50    0.50    --  -44.40 -57.00   0.00  156
  8  ω   -197.00-156.00   0.50    0.50    -- -107.20 -57.00  30.00   82
  9  ω   -106.00 -30.00   0.50    0.50    -- -107.20  76.00  30.00  152
 10  ω   -197.00 -74.00   0.50    0.50    -- -107.20 -57.00  90.00  246
 11  ω   -197.00 -99.00   0.50    0.50    -- -107.20 -57.00-180.00  196
 12  ω   -140.00 -84.00   0.50    0.50    -- -107.20 -57.00  30.00  112
 13  ω   -196.00-112.00   0.50    0.50    -- -107.20 -57.00-150.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0140022000
_diffrn_orient_matrix_UB_12      -0.0587854000
_diffrn_orient_matrix_UB_13      -0.0582126000
_diffrn_orient_matrix_UB_21      0.1335494000
_diffrn_orient_matrix_UB_22      -0.0060316000
_diffrn_orient_matrix_UB_23      -0.0016418000
_diffrn_orient_matrix_UB_31      0.0005021000
_diffrn_orient_matrix_UB_32      -0.0511417000
_diffrn_orient_matrix_UB_33      0.0672180000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7566
_reflns_number_total             7971
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.000169(17)
_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   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+4.1673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C3(H3), C21(H21), C33(H33), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C14(H14), C15(H15), C27(H27), C28(H28), C16(H16)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C34(H34A,
 H34B,H34C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
2.d Boron cage BH refined with riding coordinates:
 B11(H11), B6(H6), B8(H8), B10(H10), B7(H7), B4(H4), B12(H12), B9(H9), B5(H5),
 B3(H3A)
;
_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
Au1 Au 0.53132(2) 0.62546(2) 0.75030(2) 0.01344(5) Uani 1 1 d . . . . .
O1 O 0.85851(17) 0.73392(11) 0.59660(11) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.92044(16) 0.72887(10) 0.86364(10) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.71998(17) 0.69393(10) 0.67369(11) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.74504(17) 0.69757(10) 0.80767(11) 0.0137(4) Uani 1 1 d . . . . .
C6 C 0.6804(2) 0.67886(11) 0.74372(13) 0.0138(4) Uani 1 1 d . . . . .
C13 C 0.7248(2) 0.61106(13) 0.90834(14) 0.0165(5) Uani 1 1 d . . . . .
C1 C 0.3813(2) 0.56910(13) 0.75101(14) 0.0180(5) Uani 1 1 d . . . . .
C19 C 0.7326(2) 0.49515(13) 0.84691(15) 0.0233(5) Uani 1 1 d . . . . .
H19A H 0.712023 0.472236 0.894423 0.035 Uiso 1 1 calc R U . . .
H19B H 0.781569 0.465128 0.817329 0.035 Uiso 1 1 calc R U . . .
H19C H 0.661364 0.506284 0.815923 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4901(3) 0.68821(17) 0.51450(16) 0.0293(6) Uani 1 1 d . . . . .
H26 H 0.425167 0.713929 0.494783 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6810(2) 0.61040(14) 0.57040(15) 0.0215(5) Uani 1 1 d . . . . .
C7 C 0.8253(2) 0.72860(12) 0.66082(15) 0.0183(5) Uani 1 1 d . . . . .
C24 C 0.6497(2) 0.67098(13) 0.60563(13) 0.0174(5) Uani 1 1 d . . . . .
C12 C 0.7030(2) 0.67733(12) 0.88242(13) 0.0142(4) Uani 1 1 d . . . . .
C8 C 0.8870(2) 0.76083(12) 0.73073(14) 0.0172(5) Uani 1 1 d . . . . .
C14 C 0.6766(2) 0.59224(13) 0.97748(14) 0.0204(5) Uani 1 1 d . . . . .
H14 H 0.688937 0.547502 0.996604 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2835(2) 0.58229(13) 0.81915(14) 0.0178(5) Uani 1 1 d . . . . .
C15 C 0.6116(2) 0.63715(14) 1.01871(15) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.578019 0.622784 1.064850 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8576(2) 0.72795(12) 0.80619(14) 0.0156(5) Uani 1 1 d . . . . .
C18 C 0.7996(2) 0.56048(12) 0.86732(14) 0.0172(5) Uani 1 1 d . . . . .
H18 H 0.823122 0.581743 0.818184 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3151(2) 0.63636(13) 0.88164(15) 0.0202(5) Uani 1 1 d . . . . .
H3 H 0.396215 0.651943 0.872976 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6233(3) 0.79814(13) 0.89812(17) 0.0263(6) Uani 1 1 d . . . . .
H21 H 0.681626 0.808519 0.859019 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6419(2) 0.72489(12) 0.92414(14) 0.0181(5) Uani 1 1 d . . . . .
C5 C 0.3163(3) 0.60746(15) 0.96343(15) 0.0265(6) Uani 1 1 d . . . . .
H5A H 0.237595 0.592461 0.974620 0.040 Uiso 1 1 calc R U . . .
H5B H 0.342102 0.642591 1.000468 0.040 Uiso 1 1 calc R U . . .
H5C H 0.369898 0.568793 0.967623 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8403(3) 0.83475(13) 0.73349(17) 0.0283(6) Uani 1 1 d . . . . .
H11A H 0.859045 0.858676 0.686232 0.042 Uiso 1 1 calc R U . . .
H11B H 0.876719 0.858241 0.778315 0.042 Uiso 1 1 calc R U . . .
H11C H 0.755509 0.833949 0.737672 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5198(3) 0.62872(17) 0.47792(17) 0.0328(7) Uani 1 1 d . . . . .
H27 H 0.475596 0.614493 0.433014 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9108(2) 0.54460(14) 0.91697(16) 0.0227(5) Uani 1 1 d . . . . .
H20A H 0.953217 0.586806 0.928666 0.034 Uiso 1 1 calc R U . . .
H20B H 0.960267 0.513815 0.888762 0.034 Uiso 1 1 calc R U . . .
H20C H 0.889794 0.523025 0.965186 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5543(2) 0.71077(14) 0.58001(14) 0.0215(5) Uani 1 1 d . . . . .
C33 C 0.7809(2) 0.56589(14) 0.60104(15) 0.0251(6) Uani 1 1 d . . . . .
H33 H 0.825310 0.591649 0.642616 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6127(3) 0.58974(16) 0.50562(16) 0.0281(6) Uani 1 1 d . . . . .
H28 H 0.630424 0.548509 0.480399 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2369(3) 0.69920(15) 0.87652(19) 0.0332(7) Uani 1 1 d . . . . .
H4A H 0.244017 0.721164 0.826324 0.050 Uiso 1 1 calc R U . . .
H4B H 0.261003 0.730997 0.917758 0.050 Uiso 1 1 calc R U . . .
H4C H 0.155724 0.685701 0.882192 0.050 Uiso 1 1 calc R U . . .
C10 C 1.0193(2) 0.76101(16) 0.72251(17) 0.0264(6) Uani 1 1 d . . . . .
H10A H 1.047609 0.714163 0.720536 0.040 Uiso 1 1 calc R U . . .
H10B H 1.057543 0.784326 0.766845 0.040 Uiso 1 1 calc R U . . .
H10C H 1.037256 0.784656 0.674908 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5022(4) 0.80706(17) 0.8594(2) 0.0441(9) Uani 1 1 d . . . . .
H22A H 0.490789 0.773940 0.817517 0.066 Uiso 1 1 calc R U . . .
H22B H 0.494549 0.853066 0.838250 0.066 Uiso 1 1 calc R U . . .
H22C H 0.443228 0.799917 0.897365 0.066 Uiso 1 1 calc R U . . .
B11 B 0.2144(3) 0.50748(15) 0.84015(17) 0.0200(6) Uani 1 1 d . . . . .
H11 H 0.182824 0.494437 0.898281 0.024 Uiso 1 1 calc R U . . .
C34 C 0.8648(3) 0.54886(16) 0.53853(17) 0.0293(6) Uani 1 1 d . . . . .
H34A H 0.824567 0.521021 0.498629 0.044 Uiso 1 1 calc R U . . .
H34B H 0.931610 0.523699 0.561442 0.044 Uiso 1 1 calc R U . . .
H34C H 0.892139 0.590930 0.515398 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5220(2) 0.77641(14) 0.61937(16) 0.0255(6) Uani 1 1 d . . . . .
H30 H 0.554684 0.774429 0.673877 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5953(2) 0.70305(14) 0.99273(15) 0.0216(5) Uani 1 1 d . . . . .
H16 H 0.551759 0.733904 1.021900 0.026 Uiso 1 1 calc R U . . .
B6 B 0.3662(3) 0.50983(14) 0.82215(16) 0.0185(5) Uani 1 1 d . . . . .
H6 H 0.435608 0.499288 0.868346 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6431(3) 0.84802(15) 0.9651(2) 0.0377(7) Uani 1 1 d . . . . .
H23A H 0.586794 0.838932 1.004309 0.057 Uiso 1 1 calc R U . . .
H23B H 0.632700 0.894534 0.945949 0.057 Uiso 1 1 calc R U . . .
H23C H 0.722430 0.842545 0.987834 0.057 Uiso 1 1 calc R U . . .
B8 B 0.1593(3) 0.54650(18) 0.68264(18) 0.0274(7) Uani 1 1 d . . . . .
H8 H 0.091238 0.559274 0.636350 0.033 Uiso 1 1 calc R U . . .
C35 C 0.7340(3) 0.50127(17) 0.63685(19) 0.0389(8) Uani 1 1 d . . . . .
H35A H 0.679959 0.513346 0.676496 0.058 Uiso 1 1 calc R U . . .
H35B H 0.798999 0.474954 0.660342 0.058 Uiso 1 1 calc R U . . .
H35C H 0.692967 0.474067 0.596706 0.058 Uiso 1 1 calc R U . . .
B10 B 0.2743(3) 0.44516(16) 0.78030(18) 0.0236(6) Uani 1 1 d . . . . .
H10 H 0.282498 0.390803 0.798652 0.028 Uiso 1 1 calc R U . . .
B7 B 0.1446(2) 0.56993(16) 0.78063(18) 0.0221(6) Uani 1 1 d . . . . .
H7 H 0.066731 0.598551 0.799396 0.027 Uiso 1 1 calc R U . . .
B4 B 0.3113(3) 0.54719(17) 0.66554(17) 0.0244(6) Uani 1 1 d . . . . .
H4 H 0.344033 0.560407 0.607779 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5777(4) 0.83625(18) 0.5806(2) 0.0457(9) Uani 1 1 d . . . . .
H31A H 0.662266 0.829482 0.580950 0.069 Uiso 1 1 calc R U . . .
H31B H 0.560847 0.877979 0.608669 0.069 Uiso 1 1 calc R U . . .
H31C H 0.546068 0.839976 0.527250 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3908(3) 0.78594(19) 0.6216(3) 0.0522(10) Uani 1 1 d . . . . .
H32A H 0.357584 0.793898 0.569223 0.078 Uiso 1 1 calc R U . . .
H32B H 0.374338 0.824995 0.654267 0.078 Uiso 1 1 calc R U . . .
H32C H 0.355918 0.745060 0.642826 0.078 Uiso 1 1 calc R U . . .
B12 B 0.1364(3) 0.48313(17) 0.75390(18) 0.0253(6) Uani 1 1 d . . . . .
H12 H 0.052901 0.453848 0.754550 0.030 Uiso 1 1 calc R U . . .
B9 B 0.2390(3) 0.46861(18) 0.68238(18) 0.0278(7) Uani 1 1 d . . . . .
H9 H 0.223132 0.429702 0.635961 0.033 Uiso 1 1 calc R U . . .
B5 B 0.3806(3) 0.48535(16) 0.72507(17) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.459398 0.457448 0.706727 0.028 Uiso 1 1 calc R U . . .
B3 B 0.2534(3) 0.60941(17) 0.72607(17) 0.0211(6) Uani 1 1 d . . . . .
H3A H 0.248554 0.664228 0.709160 0.025 Uiso 1 1 calc R U . . .


_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
Au1 C6 2.019(2) . ?
Au1 C1 2.050(2) . ?
O1 C7 1.202(3) . ?
O2 C9 1.200(3) . ?
N1 C6 1.353(3) . ?
N1 C7 1.417(3) . ?
N1 C24 1.466(3) . ?
N2 C6 1.353(3) . ?
N2 C12 1.463(3) . ?
N2 C9 1.426(3) . ?
C13 C12 1.400(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.517(3) . ?
C1 C2 1.694(3) . ?
C1 B6 1.715(4) . ?
C1 B4 1.705(4) . ?
C1 B5 1.711(4) . ?
C1 B3 1.706(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.532(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C26 C25 1.395(4) . ?
C29 C24 1.397(4) . ?
C29 C33 1.518(4) . ?
C29 C28 1.397(4) . ?
C7 C8 1.512(4) . ?
C24 C25 1.401(4) . ?
C12 C17 1.396(3) . ?
C8 C9 1.515(3) . ?
C8 C11 1.554(3) . ?
C8 C10 1.534(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C2 C3 1.550(3) . ?
C2 B11 1.722(4) . ?
C2 B6 1.714(4) . ?
C2 B7 1.715(4) . ?
C2 B3 1.719(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C18 H18 1.0000 . ?
C18 C20 1.534(3) . ?
C3 H3 1.0000 . ?
C3 C5 1.529(4) . ?
C3 C4 1.529(4) . ?
C21 H21 1.0000 . ?
C21 C17 1.524(3) . ?
C21 C22 1.523(5) . ?
C21 C23 1.530(4) . ?
C17 C16 1.399(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.380(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 C30 1.518(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.526(4) . ?
C33 C35 1.527(4) . ?
C28 H28 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B11 H11 1.1200 . ?
B11 B6 1.787(4) . ?
B11 B10 1.771(4) . ?
B11 B7 1.772(4) . ?
B11 B12 1.770(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.516(4) . ?
C30 C32 1.521(4) . ?
C16 H16 0.9500 . ?
B6 H6 1.1200 . ?
B6 B10 1.784(4) . ?
B6 B5 1.769(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
B8 H8 1.1200 . ?
B8 B7 1.779(4) . ?
B8 B4 1.786(5) . ?
B8 B12 1.787(4) . ?
B8 B9 1.787(5) . ?
B8 B3 1.785(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
B10 H10 1.1200 . ?
B10 B12 1.789(5) . ?
B10 B9 1.787(5) . ?
B10 B5 1.777(4) . ?
B7 H7 1.1200 . ?
B7 B12 1.774(5) . ?
B7 B3 1.786(4) . ?
B4 H4 1.1200 . ?
B4 B9 1.788(5) . ?
B4 B5 1.760(5) . ?
B4 B3 1.767(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B12 H12 1.1200 . ?
B12 B9 1.779(4) . ?
B9 H9 1.1200 . ?
B9 B5 1.782(5) . ?
B5 H5 1.1200 . ?
B3 H3A 1.1200 . ?

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
C6 Au1 C1 176.81(9) . . ?
C6 N1 C7 125.3(2) . . ?
C6 N1 C24 117.35(19) . . ?
C7 N1 C24 117.37(19) . . ?
C6 N2 C12 117.42(19) . . ?
C6 N2 C9 123.90(19) . . ?
C9 N2 C12 118.18(19) . . ?
N1 C6 Au1 119.44(17) . . ?
N1 C6 N2 118.8(2) . . ?
N2 C6 Au1 121.71(16) . . ?
C12 C13 C18 123.9(2) . . ?
C14 C13 C12 116.8(2) . . ?
C14 C13 C18 119.2(2) . . ?
C2 C1 Au1 120.64(16) . . ?
C2 C1 B6 60.36(15) . . ?
C2 C1 B4 110.25(19) . . ?
C2 C1 B5 109.71(19) . . ?
C2 C1 B3 60.74(15) . . ?
B6 C1 Au1 119.39(16) . . ?
B4 C1 Au1 119.34(16) . . ?
B4 C1 B6 113.1(2) . . ?
B4 C1 B5 62.04(18) . . ?
B4 C1 B3 62.40(18) . . ?
B5 C1 Au1 120.93(17) . . ?
B5 C1 B6 62.17(16) . . ?
B3 C1 Au1 117.32(17) . . ?
B3 C1 B6 112.38(19) . . ?
B3 C1 B5 113.0(2) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C24 C29 C33 123.2(2) . . ?
C28 C29 C24 117.1(3) . . ?
C28 C29 C33 119.7(3) . . ?
O1 C7 N1 120.2(2) . . ?
O1 C7 C8 123.3(2) . . ?
N1 C7 C8 116.4(2) . . ?
C29 C24 N1 118.2(2) . . ?
C29 C24 C25 123.7(2) . . ?
C25 C24 N1 118.1(2) . . ?
C13 C12 N2 118.5(2) . . ?
C17 C12 N2 118.4(2) . . ?
C17 C12 C13 123.1(2) . . ?
C7 C8 C9 113.4(2) . . ?
C7 C8 C11 105.7(2) . . ?
C7 C8 C10 110.6(2) . . ?
C9 C8 C11 106.3(2) . . ?
C9 C8 C10 110.4(2) . . ?
C10 C8 C11 110.3(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C1 C2 B11 110.27(19) . . ?
C1 C2 B6 60.43(15) . . ?
C1 C2 B7 110.13(19) . . ?
C1 C2 B3 59.98(15) . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 B11 122.3(2) . . ?
C3 C2 B6 116.3(2) . . ?
C3 C2 B7 123.3(2) . . ?
C3 C2 B3 118.2(2) . . ?
B6 C2 B11 62.68(16) . . ?
B6 C2 B7 113.3(2) . . ?
B6 C2 B3 111.8(2) . . ?
B7 C2 B11 62.06(17) . . ?
B7 C2 B3 62.67(16) . . ?
B3 C2 B11 113.1(2) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
O2 C9 N2 119.8(2) . . ?
O2 C9 C8 124.1(2) . . ?
N2 C9 C8 116.0(2) . . ?
C13 C18 C19 111.8(2) . . ?
C13 C18 H18 108.1 . . ?
C13 C18 C20 110.2(2) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 110.6(2) . . ?
C20 C18 H18 108.1 . . ?
C2 C3 H3 106.9 . . ?
C5 C3 C2 112.6(2) . . ?
C5 C3 H3 106.9 . . ?
C5 C3 C4 109.4(2) . . ?
C4 C3 C2 113.6(2) . . ?
C4 C3 H3 106.9 . . ?
C17 C21 H21 107.8 . . ?
C17 C21 C23 111.8(2) . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C17 110.6(2) . . ?
C22 C21 C23 110.9(3) . . ?
C23 C21 H21 107.8 . . ?
C12 C17 C21 123.3(2) . . ?
C12 C17 C16 117.4(2) . . ?
C16 C17 C21 119.3(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C25 C24 116.8(3) . . ?
C26 C25 C30 120.4(2) . . ?
C24 C25 C30 122.7(2) . . ?
C29 C33 H33 107.9 . . ?
C29 C33 C34 111.9(2) . . ?
C29 C33 C35 110.4(2) . . ?
C34 C33 H33 107.9 . . ?
C34 C33 C35 110.8(2) . . ?
C35 C33 H33 107.9 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 B11 H11 124.2 . . ?
C2 B11 B6 58.44(15) . . ?
C2 B11 B10 105.8(2) . . ?
C2 B11 B7 58.76(16) . . ?
C2 B11 B12 105.7(2) . . ?
B6 B11 H11 121.9 . . ?
B10 B11 H11 121.6 . . ?
B10 B11 B6 60.20(17) . . ?
B10 B11 B7 108.5(2) . . ?
B7 B11 H11 121.8 . . ?
B7 B11 B6 107.21(19) . . ?
B12 B11 H11 121.7 . . ?
B12 B11 B6 108.3(2) . . ?
B12 B11 B10 60.70(18) . . ?
B12 B11 B7 60.11(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C30 H30 107.7 . . ?
C25 C30 C32 112.5(3) . . ?
C31 C30 C25 110.1(3) . . ?
C31 C30 H30 107.7 . . ?
C31 C30 C32 111.0(3) . . ?
C32 C30 H30 107.7 . . ?
C15 C16 C17 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C1 B6 B11 106.3(2) . . ?
C1 B6 H6 123.1 . . ?
C1 B6 B10 105.9(2) . . ?
C1 B6 B5 58.79(16) . . ?
C2 B6 C1 59.21(15) . . ?
C2 B6 B11 58.88(16) . . ?
C2 B6 H6 123.3 . . ?
C2 B6 B10 105.5(2) . . ?
C2 B6 B5 106.1(2) . . ?
B11 B6 H6 122.3 . . ?
B10 B6 B11 59.44(17) . . ?
B10 B6 H6 122.8 . . ?
B5 B6 B11 107.5(2) . . ?
B5 B6 H6 122.2 . . ?
B5 B6 B10 60.03(17) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
B7 B8 H8 121.9 . . ?
B7 B8 B4 107.5(2) . . ?
B7 B8 B12 59.65(17) . . ?
B7 B8 B9 107.5(2) . . ?
B7 B8 B3 60.14(17) . . ?
B4 B8 H8 122.1 . . ?
B4 B8 B12 107.5(2) . . ?
B4 B8 B9 60.08(19) . . ?
B12 B8 H8 122.1 . . ?
B9 B8 H8 122.0 . . ?
B9 B8 B12 59.71(19) . . ?
B3 B8 H8 122.1 . . ?
B3 B8 B4 59.34(17) . . ?
B3 B8 B12 107.5(2) . . ?
B3 B8 B9 107.4(2) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
B11 B10 B6 60.36(16) . . ?
B11 B10 H10 121.7 . . ?
B11 B10 B12 59.62(18) . . ?
B11 B10 B9 107.6(2) . . ?
B11 B10 B5 107.8(2) . . ?
B6 B10 H10 121.9 . . ?
B6 B10 B12 107.6(2) . . ?
B6 B10 B9 107.6(2) . . ?
B12 B10 H10 122.2 . . ?
B9 B10 H10 122.0 . . ?
B9 B10 B12 59.67(18) . . ?
B5 B10 B6 59.54(16) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B12 107.4(2) . . ?
B5 B10 B9 59.98(18) . . ?
C2 B7 B11 59.18(16) . . ?
C2 B7 B8 106.0(2) . . ?
C2 B7 H7 123.8 . . ?
C2 B7 B12 105.9(2) . . ?
C2 B7 B3 58.79(15) . . ?
B11 B7 B8 108.3(2) . . ?
B11 B7 H7 121.6 . . ?
B11 B7 B12 59.90(17) . . ?
B11 B7 B3 107.7(2) . . ?
B8 B7 H7 121.8 . . ?
B8 B7 B3 60.09(17) . . ?
B12 B7 B8 60.39(18) . . ?
B12 B7 H7 122.0 . . ?
B12 B7 B3 108.1(2) . . ?
B3 B7 H7 121.8 . . ?
C1 B4 B8 106.1(2) . . ?
C1 B4 H4 123.7 . . ?
C1 B4 B9 106.2(2) . . ?
C1 B4 B5 59.12(16) . . ?
C1 B4 B3 58.83(16) . . ?
B8 B4 H4 121.9 . . ?
B8 B4 B9 59.99(19) . . ?
B9 B4 H4 121.9 . . ?
B5 B4 B8 108.2(2) . . ?
B5 B4 H4 121.6 . . ?
B5 B4 B9 60.27(18) . . ?
B5 B4 B3 107.7(2) . . ?
B3 B4 B8 60.32(18) . . ?
B3 B4 H4 121.7 . . ?
B3 B4 B9 108.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
B11 B12 B8 108.0(2) . . ?
B11 B12 B10 59.68(17) . . ?
B11 B12 B7 59.99(17) . . ?
B11 B12 H12 121.8 . . ?
B11 B12 B9 108.0(2) . . ?
B8 B12 B10 108.0(2) . . ?
B8 B12 H12 121.6 . . ?
B10 B12 H12 121.9 . . ?
B7 B12 B8 59.95(18) . . ?
B7 B12 B10 107.6(2) . . ?
B7 B12 H12 121.8 . . ?
B7 B12 B9 108.0(2) . . ?
B9 B12 B8 60.14(19) . . ?
B9 B12 B10 60.11(19) . . ?
B9 B12 H12 121.6 . . ?
B8 B9 B10 108.1(2) . . ?
B8 B9 B4 59.92(18) . . ?
B8 B9 H9 121.7 . . ?
B10 B9 B4 107.2(2) . . ?
B10 B9 H9 121.8 . . ?
B4 B9 H9 122.3 . . ?
B12 B9 B8 60.14(19) . . ?
B12 B9 B10 60.23(18) . . ?
B12 B9 B4 107.8(2) . . ?
B12 B9 H9 121.6 . . ?
B12 B9 B5 107.7(2) . . ?
B5 B9 B8 107.2(2) . . ?
B5 B9 B10 59.74(17) . . ?
B5 B9 B4 59.08(18) . . ?
B5 B9 H9 122.4 . . ?
C1 B5 B6 59.05(15) . . ?
C1 B5 B10 106.4(2) . . ?
C1 B5 B4 58.84(16) . . ?
C1 B5 B9 106.3(2) . . ?
C1 B5 H5 123.7 . . ?
B6 B5 B10 60.42(16) . . ?
B6 B5 B9 108.5(2) . . ?
B6 B5 H5 121.5 . . ?
B10 B5 B9 60.28(18) . . ?
B10 B5 H5 121.5 . . ?
B4 B5 B6 108.0(2) . . ?
B4 B5 B10 108.8(2) . . ?
B4 B5 B9 60.64(19) . . ?
B4 B5 H5 121.3 . . ?
B9 B5 H5 121.7 . . ?
C1 B3 C2 59.28(15) . . ?
C1 B3 B8 106.1(2) . . ?
C1 B3 B7 106.3(2) . . ?
C1 B3 B4 58.78(17) . . ?
C1 B3 H3A 123.1 . . ?
C2 B3 B8 105.5(2) . . ?
C2 B3 B7 58.53(16) . . ?
C2 B3 B4 106.2(2) . . ?
C2 B3 H3A 123.4 . . ?
B8 B3 B7 59.76(17) . . ?
B8 B3 H3A 122.6 . . ?
B7 B3 H3A 122.2 . . ?
B4 B3 B8 60.35(18) . . ?
B4 B3 B7 108.0(2) . . ?
B4 B3 H3A 121.9 . . ?

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
Au1 C1 C2 C3 -2.2(3) . . . . ?
Au1 C1 C2 B11 -148.08(17) . . . . ?
Au1 C1 C2 B6 -108.6(2) . . . . ?
Au1 C1 C2 B7 145.30(18) . . . . ?
Au1 C1 C2 B3 106.2(2) . . . . ?
Au1 C1 B6 C2 110.64(19) . . . . ?
Au1 C1 B6 B11 147.41(17) . . . . ?
Au1 C1 B6 B10 -150.46(17) . . . . ?
Au1 C1 B6 B5 -111.7(2) . . . . ?
Au1 C1 B4 B8 -146.44(19) . . . . ?
Au1 C1 B4 B9 150.83(19) . . . . ?
Au1 C1 B4 B5 111.7(2) . . . . ?
Au1 C1 B4 B3 -107.5(2) . . . . ?
Au1 C1 B5 B6 109.3(2) . . . . ?
Au1 C1 B5 B10 148.37(18) . . . . ?
Au1 C1 B5 B4 -109.2(2) . . . . ?
Au1 C1 B5 B9 -148.54(17) . . . . ?
Au1 C1 B3 C2 -111.60(18) . . . . ?
Au1 C1 B3 B8 149.61(17) . . . . ?
Au1 C1 B3 B7 -147.89(17) . . . . ?
Au1 C1 B3 B4 110.62(19) . . . . ?
O1 C7 C8 C9 -159.2(2) . . . . ?
O1 C7 C8 C11 84.7(3) . . . . ?
O1 C7 C8 C10 -34.6(3) . . . . ?
N1 C7 C8 C9 24.2(3) . . . . ?
N1 C7 C8 C11 -91.8(2) . . . . ?
N1 C7 C8 C10 148.8(2) . . . . ?
N1 C24 C25 C26 179.1(2) . . . . ?
N1 C24 C25 C30 0.5(4) . . . . ?
N2 C12 C17 C21 -3.9(4) . . . . ?
N2 C12 C17 C16 175.5(2) . . . . ?
C6 N1 C7 O1 172.8(2) . . . . ?
C6 N1 C7 C8 -10.5(3) . . . . ?
C6 N1 C24 C29 -96.9(3) . . . . ?
C6 N1 C24 C25 82.5(3) . . . . ?
C6 N2 C12 C13 80.5(3) . . . . ?
C6 N2 C12 C17 -98.9(3) . . . . ?
C6 N2 C9 O2 -162.8(2) . . . . ?
C6 N2 C9 C8 20.3(3) . . . . ?
C13 C12 C17 C21 176.8(2) . . . . ?
C13 C12 C17 C16 -3.8(4) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C1 C2 C3 C5 -122.6(2) . . . . ?
C1 C2 C3 C4 112.4(3) . . . . ?
C1 C2 B11 B6 38.48(18) . . . . ?
C1 C2 B11 B10 -0.3(3) . . . . ?
C1 C2 B11 B7 -102.7(2) . . . . ?
C1 C2 B11 B12 -63.6(2) . . . . ?
C1 C2 B6 B11 -137.8(2) . . . . ?
C1 C2 B6 B10 -99.5(2) . . . . ?
C1 C2 B6 B5 -36.84(18) . . . . ?
C1 C2 B7 B11 102.9(2) . . . . ?
C1 C2 B7 B8 0.8(3) . . . . ?
C1 C2 B7 B12 63.9(2) . . . . ?
C1 C2 B7 B3 -37.9(2) . . . . ?
C1 C2 B3 B8 99.8(2) . . . . ?
C1 C2 B3 B7 138.2(2) . . . . ?
C1 C2 B3 B4 36.77(18) . . . . ?
C1 B6 B10 B11 -99.8(2) . . . . ?
C1 B6 B10 B12 -62.1(2) . . . . ?
C1 B6 B10 B9 0.8(3) . . . . ?
C1 B6 B10 B5 38.18(19) . . . . ?
C1 B6 B5 B10 -136.0(2) . . . . ?
C1 B6 B5 B4 -34.04(19) . . . . ?
C1 B6 B5 B9 -98.3(2) . . . . ?
C1 B4 B9 B8 99.6(2) . . . . ?
C1 B4 B9 B10 -1.7(3) . . . . ?
C1 B4 B9 B12 61.7(3) . . . . ?
C1 B4 B9 B5 -38.6(2) . . . . ?
C1 B4 B5 B6 34.13(19) . . . . ?
C1 B4 B5 B10 98.2(2) . . . . ?
C1 B4 B5 B9 135.7(2) . . . . ?
C1 B4 B3 C2 -36.99(18) . . . . ?
C1 B4 B3 B8 -135.9(2) . . . . ?
C1 B4 B3 B7 -98.5(2) . . . . ?
C26 C27 C28 C29 -1.6(5) . . . . ?
C26 C25 C30 C31 -85.0(3) . . . . ?
C26 C25 C30 C32 39.3(4) . . . . ?
C29 C24 C25 C26 -1.5(4) . . . . ?
C29 C24 C25 C30 179.9(2) . . . . ?
C7 N1 C6 Au1 -177.38(18) . . . . ?
C7 N1 C6 N2 -0.2(3) . . . . ?
C7 N1 C24 C29 81.5(3) . . . . ?
C7 N1 C24 C25 -99.1(3) . . . . ?
C7 C8 C9 O2 154.6(2) . . . . ?
C7 C8 C9 N2 -28.7(3) . . . . ?
C24 N1 C6 Au1 0.9(3) . . . . ?
C24 N1 C6 N2 178.1(2) . . . . ?
C24 N1 C7 O1 -5.5(3) . . . . ?
C24 N1 C7 C8 171.2(2) . . . . ?
C24 C29 C33 C34 -128.3(3) . . . . ?
C24 C29 C33 C35 107.8(3) . . . . ?
C24 C29 C28 C27 0.9(4) . . . . ?
C24 C25 C30 C31 93.5(3) . . . . ?
C24 C25 C30 C32 -142.1(3) . . . . ?
C12 N2 C6 Au1 0.3(3) . . . . ?
C12 N2 C6 N1 -176.8(2) . . . . ?
C12 N2 C9 O2 8.9(3) . . . . ?
C12 N2 C9 C8 -168.0(2) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C12 C13 C18 C19 -123.4(3) . . . . ?
C12 C13 C18 C20 113.3(3) . . . . ?
C12 C17 C16 C15 1.4(4) . . . . ?
C14 C13 C12 N2 -175.8(2) . . . . ?
C14 C13 C12 C17 3.5(4) . . . . ?
C14 C13 C18 C19 58.6(3) . . . . ?
C14 C13 C18 C20 -64.8(3) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C2 C1 B6 B11 36.77(18) . . . . ?
C2 C1 B6 B10 98.9(2) . . . . ?
C2 C1 B6 B5 137.7(2) . . . . ?
C2 C1 B4 B8 -0.3(3) . . . . ?
C2 C1 B4 B9 -63.0(3) . . . . ?
C2 C1 B4 B5 -102.2(2) . . . . ?
C2 C1 B4 B3 38.68(19) . . . . ?
C2 C1 B5 B6 -38.45(19) . . . . ?
C2 C1 B5 B10 0.6(3) . . . . ?
C2 C1 B5 B4 103.1(2) . . . . ?
C2 C1 B5 B9 63.7(2) . . . . ?
C2 C1 B3 B8 -98.8(2) . . . . ?
C2 C1 B3 B7 -36.29(19) . . . . ?
C2 C1 B3 B4 -137.8(2) . . . . ?
C2 B11 B6 C1 -36.92(18) . . . . ?
C2 B11 B6 B10 -136.0(2) . . . . ?
C2 B11 B6 B5 -98.6(2) . . . . ?
C2 B11 B10 B6 37.93(18) . . . . ?
C2 B11 B10 B12 -99.5(2) . . . . ?
C2 B11 B10 B9 -62.7(2) . . . . ?
C2 B11 B10 B5 0.6(3) . . . . ?
C2 B11 B7 B8 98.1(2) . . . . ?
C2 B11 B7 B12 135.6(2) . . . . ?
C2 B11 B7 B3 34.58(19) . . . . ?
C2 B11 B12 B8 -1.2(3) . . . . ?
C2 B11 B12 B10 99.5(2) . . . . ?
C2 B11 B12 B7 -38.41(19) . . . . ?
C2 B11 B12 B9 62.4(3) . . . . ?
C2 B6 B10 B11 -38.08(18) . . . . ?
C2 B6 B10 B12 -0.3(3) . . . . ?
C2 B6 B10 B9 62.6(2) . . . . ?
C2 B6 B10 B5 99.9(2) . . . . ?
C2 B6 B5 C1 37.03(18) . . . . ?
C2 B6 B5 B10 -98.9(2) . . . . ?
C2 B6 B5 B4 3.0(3) . . . . ?
C2 B6 B5 B9 -61.2(3) . . . . ?
C2 B7 B12 B11 38.65(18) . . . . ?
C2 B7 B12 B8 -99.7(2) . . . . ?
C2 B7 B12 B10 1.3(3) . . . . ?
C2 B7 B12 B9 -62.2(3) . . . . ?
C2 B7 B3 C1 36.62(19) . . . . ?
C2 B7 B3 B8 136.1(2) . . . . ?
C2 B7 B3 B4 98.4(2) . . . . ?
C9 N2 C6 Au1 172.08(17) . . . . ?
C9 N2 C6 N1 -5.0(3) . . . . ?
C9 N2 C12 C13 -91.8(3) . . . . ?
C9 N2 C12 C17 88.8(3) . . . . ?
C18 C13 C12 N2 6.1(4) . . . . ?
C18 C13 C12 C17 -174.6(2) . . . . ?
C18 C13 C14 C15 177.5(2) . . . . ?
C3 C2 B11 B6 -105.3(3) . . . . ?
C3 C2 B11 B10 -144.0(2) . . . . ?
C3 C2 B11 B7 113.6(3) . . . . ?
C3 C2 B11 B12 152.6(2) . . . . ?
C3 C2 B6 C1 -107.6(2) . . . . ?
C3 C2 B6 B11 114.5(2) . . . . ?
C3 C2 B6 B10 152.9(2) . . . . ?
C3 C2 B6 B5 -144.5(2) . . . . ?
C3 C2 B7 B11 -112.0(3) . . . . ?
C3 C2 B7 B8 145.9(2) . . . . ?
C3 C2 B7 B12 -151.0(2) . . . . ?
C3 C2 B7 B3 107.2(3) . . . . ?
C3 C2 B3 C1 106.6(2) . . . . ?
C3 C2 B3 B8 -153.6(2) . . . . ?
C3 C2 B3 B7 -115.1(3) . . . . ?
C3 C2 B3 B4 143.4(2) . . . . ?
C21 C17 C16 C15 -179.2(3) . . . . ?
C11 C8 C9 O2 -89.7(3) . . . . ?
C11 C8 C9 N2 87.0(3) . . . . ?
C27 C26 C25 C24 0.7(4) . . . . ?
C27 C26 C25 C30 179.4(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C33 C29 C24 N1 2.5(4) . . . . ?
C33 C29 C24 C25 -176.8(2) . . . . ?
C33 C29 C28 C27 178.5(3) . . . . ?
C28 C29 C24 N1 -179.9(2) . . . . ?
C28 C29 C24 C25 0.7(4) . . . . ?
C28 C29 C33 C34 54.2(4) . . . . ?
C28 C29 C33 C35 -69.7(3) . . . . ?
C10 C8 C9 O2 29.9(3) . . . . ?
C10 C8 C9 N2 -153.4(2) . . . . ?
C22 C21 C17 C12 99.4(3) . . . . ?
C22 C21 C17 C16 -80.0(3) . . . . ?
B11 C2 C3 C5 18.9(3) . . . . ?
B11 C2 C3 C4 -106.2(3) . . . . ?
B11 C2 B6 C1 137.8(2) . . . . ?
B11 C2 B6 B10 38.35(18) . . . . ?
B11 C2 B6 B5 101.0(2) . . . . ?
B11 C2 B7 B8 -102.1(2) . . . . ?
B11 C2 B7 B12 -38.99(19) . . . . ?
B11 C2 B7 B3 -140.8(2) . . . . ?
B11 C2 B3 C1 -100.8(2) . . . . ?
B11 C2 B3 B8 -1.1(3) . . . . ?
B11 C2 B3 B7 37.4(2) . . . . ?
B11 C2 B3 B4 -64.1(3) . . . . ?
B11 B6 B10 B12 37.76(19) . . . . ?
B11 B6 B10 B9 100.7(2) . . . . ?
B11 B6 B10 B5 138.0(2) . . . . ?
B11 B6 B5 C1 98.8(2) . . . . ?
B11 B6 B5 B10 -37.2(2) . . . . ?
B11 B6 B5 B4 64.8(3) . . . . ?
B11 B6 B5 B9 0.5(3) . . . . ?
B11 B10 B12 B8 100.8(2) . . . . ?
B11 B10 B12 B7 37.48(19) . . . . ?
B11 B10 B12 B9 138.6(2) . . . . ?
B11 B10 B9 B8 1.0(3) . . . . ?
B11 B10 B9 B4 64.2(3) . . . . ?
B11 B10 B9 B12 -36.8(2) . . . . ?
B11 B10 B9 B5 100.8(2) . . . . ?
B11 B10 B5 C1 -0.8(3) . . . . ?
B11 B10 B5 B6 37.6(2) . . . . ?
B11 B10 B5 B4 -62.8(3) . . . . ?
B11 B10 B5 B9 -100.5(2) . . . . ?
B11 B7 B12 B8 -138.3(2) . . . . ?
B11 B7 B12 B10 -37.33(19) . . . . ?
B11 B7 B12 B9 -100.8(2) . . . . ?
B11 B7 B3 C1 1.9(3) . . . . ?
B11 B7 B3 C2 -34.74(19) . . . . ?
B11 B7 B3 B8 101.3(2) . . . . ?
B11 B7 B3 B4 63.7(3) . . . . ?
B11 B12 B9 B8 -100.9(2) . . . . ?
B11 B12 B9 B10 36.9(2) . . . . ?
B11 B12 B9 B4 -63.1(3) . . . . ?
B11 B12 B9 B5 -0.8(3) . . . . ?
B6 C1 C2 C3 106.4(2) . . . . ?
B6 C1 C2 B11 -39.46(19) . . . . ?
B6 C1 C2 B7 -106.1(2) . . . . ?
B6 C1 C2 B3 -145.2(2) . . . . ?
B6 C1 B4 B8 65.1(3) . . . . ?
B6 C1 B4 B9 2.4(3) . . . . ?
B6 C1 B4 B5 -36.8(2) . . . . ?
B6 C1 B4 B3 104.1(2) . . . . ?
B6 C1 B5 B10 39.1(2) . . . . ?
B6 C1 B5 B4 141.5(2) . . . . ?
B6 C1 B5 B9 102.2(2) . . . . ?
B6 C1 B3 C2 32.48(19) . . . . ?
B6 C1 B3 B8 -66.3(2) . . . . ?
B6 C1 B3 B7 -3.8(3) . . . . ?
B6 C1 B3 B4 -105.3(2) . . . . ?
B6 C2 C3 C5 -54.0(3) . . . . ?
B6 C2 C3 C4 -179.1(2) . . . . ?
B6 C2 B11 B10 -38.75(19) . . . . ?
B6 C2 B11 B7 -141.1(2) . . . . ?
B6 C2 B11 B12 -102.1(2) . . . . ?
B6 C2 B7 B11 37.4(2) . . . . ?
B6 C2 B7 B8 -64.7(3) . . . . ?
B6 C2 B7 B12 -1.6(3) . . . . ?
B6 C2 B7 B3 -103.4(2) . . . . ?
B6 C2 B3 C1 -32.35(19) . . . . ?
B6 C2 B3 B8 67.4(3) . . . . ?
B6 C2 B3 B7 105.9(2) . . . . ?
B6 C2 B3 B4 4.4(3) . . . . ?
B6 B11 B10 B12 -137.4(2) . . . . ?
B6 B11 B10 B9 -100.6(2) . . . . ?
B6 B11 B10 B5 -37.3(2) . . . . ?
B6 B11 B7 C2 -34.03(19) . . . . ?
B6 B11 B7 B8 64.1(3) . . . . ?
B6 B11 B7 B12 101.6(2) . . . . ?
B6 B11 B7 B3 0.5(3) . . . . ?
B6 B11 B12 B8 -62.5(3) . . . . ?
B6 B11 B12 B10 38.21(19) . . . . ?
B6 B11 B12 B7 -99.8(2) . . . . ?
B6 B11 B12 B9 1.1(3) . . . . ?
B6 B10 B12 B11 -38.10(19) . . . . ?
B6 B10 B12 B8 62.7(3) . . . . ?
B6 B10 B12 B7 -0.6(3) . . . . ?
B6 B10 B12 B9 100.5(2) . . . . ?
B6 B10 B9 B8 -62.6(3) . . . . ?
B6 B10 B9 B4 0.6(3) . . . . ?
B6 B10 B9 B12 -100.5(2) . . . . ?
B6 B10 B9 B5 37.1(2) . . . . ?
B6 B10 B5 C1 -38.42(19) . . . . ?
B6 B10 B5 B4 -100.4(2) . . . . ?
B6 B10 B5 B9 -138.1(2) . . . . ?
C23 C21 C17 C12 -136.5(3) . . . . ?
C23 C21 C17 C16 44.1(4) . . . . ?
B8 B7 B12 B11 138.3(2) . . . . ?
B8 B7 B12 B10 101.0(2) . . . . ?
B8 B7 B12 B9 37.5(2) . . . . ?
B8 B7 B3 C1 -99.5(2) . . . . ?
B8 B7 B3 C2 -136.1(2) . . . . ?
B8 B7 B3 B4 -37.7(2) . . . . ?
B8 B4 B9 B10 -101.3(2) . . . . ?
B8 B4 B9 B12 -37.9(2) . . . . ?
B8 B4 B9 B5 -138.2(2) . . . . ?
B8 B4 B5 C1 -98.3(2) . . . . ?
B8 B4 B5 B6 -64.1(3) . . . . ?
B8 B4 B5 B10 -0.1(3) . . . . ?
B8 B4 B5 B9 37.4(2) . . . . ?
B8 B4 B3 C1 135.9(2) . . . . ?
B8 B4 B3 C2 98.9(2) . . . . ?
B8 B4 B3 B7 37.4(2) . . . . ?
B8 B12 B9 B10 137.8(2) . . . . ?
B8 B12 B9 B4 37.8(2) . . . . ?
B8 B12 B9 B5 100.1(2) . . . . ?
B8 B9 B5 C1 1.4(3) . . . . ?
B8 B9 B5 B6 63.5(3) . . . . ?
B8 B9 B5 B10 101.3(2) . . . . ?
B8 B9 B5 B4 -37.1(2) . . . . ?
B10 B11 B6 C1 99.1(2) . . . . ?
B10 B11 B6 C2 136.0(2) . . . . ?
B10 B11 B6 B5 37.4(2) . . . . ?
B10 B11 B7 C2 -97.6(2) . . . . ?
B10 B11 B7 B8 0.5(3) . . . . ?
B10 B11 B7 B12 38.0(2) . . . . ?
B10 B11 B7 B3 -63.0(3) . . . . ?
B10 B11 B12 B8 -100.7(2) . . . . ?
B10 B11 B12 B7 -138.0(2) . . . . ?
B10 B11 B12 B9 -37.1(2) . . . . ?
B10 B6 B5 C1 136.0(2) . . . . ?
B10 B6 B5 B4 101.9(2) . . . . ?
B10 B6 B5 B9 37.7(2) . . . . ?
B10 B12 B9 B8 -137.8(2) . . . . ?
B10 B12 B9 B4 -100.0(2) . . . . ?
B10 B12 B9 B5 -37.7(2) . . . . ?
B10 B9 B5 C1 -99.9(2) . . . . ?
B10 B9 B5 B6 -37.8(2) . . . . ?
B10 B9 B5 B4 -138.4(2) . . . . ?
B7 C2 C3 C5 94.5(3) . . . . ?
B7 C2 C3 C4 -30.6(3) . . . . ?
B7 C2 B11 B6 141.1(2) . . . . ?
B7 C2 B11 B10 102.4(2) . . . . ?
B7 C2 B11 B12 39.0(2) . . . . ?
B7 C2 B6 C1 100.7(2) . . . . ?
B7 C2 B6 B11 -37.1(2) . . . . ?
B7 C2 B6 B10 1.2(3) . . . . ?
B7 C2 B6 B5 63.9(2) . . . . ?
B7 C2 B3 C1 -138.2(2) . . . . ?
B7 C2 B3 B8 -38.5(2) . . . . ?
B7 C2 B3 B4 -101.5(2) . . . . ?
B7 B11 B6 C1 -2.8(3) . . . . ?
B7 B11 B6 C2 34.16(19) . . . . ?
B7 B11 B6 B10 -101.9(2) . . . . ?
B7 B11 B6 B5 -64.5(3) . . . . ?
B7 B11 B10 B6 99.7(2) . . . . ?
B7 B11 B10 B12 -37.75(19) . . . . ?
B7 B11 B10 B9 -0.9(3) . . . . ?
B7 B11 B10 B5 62.4(3) . . . . ?
B7 B11 B12 B8 37.3(2) . . . . ?
B7 B11 B12 B10 138.0(2) . . . . ?
B7 B11 B12 B9 100.9(2) . . . . ?
B7 B8 B4 C1 0.8(3) . . . . ?
B7 B8 B4 B9 100.5(2) . . . . ?
B7 B8 B4 B5 62.9(3) . . . . ?
B7 B8 B4 B3 -37.5(2) . . . . ?
B7 B8 B12 B11 -37.3(2) . . . . ?
B7 B8 B12 B10 -100.4(2) . . . . ?
B7 B8 B12 B9 -138.1(2) . . . . ?
B7 B8 B9 B10 -0.7(3) . . . . ?
B7 B8 B9 B4 -100.5(2) . . . . ?
B7 B8 B9 B12 37.1(2) . . . . ?
B7 B8 B9 B5 -63.7(3) . . . . ?
B7 B8 B3 C1 99.7(2) . . . . ?
B7 B8 B3 C2 37.88(19) . . . . ?
B7 B8 B3 B4 138.0(2) . . . . ?
B7 B12 B9 B8 -37.4(2) . . . . ?
B7 B12 B9 B10 100.4(2) . . . . ?
B7 B12 B9 B4 0.3(3) . . . . ?
B7 B12 B9 B5 62.7(3) . . . . ?
B4 C1 C2 C3 -147.9(2) . . . . ?
B4 C1 C2 B11 66.3(3) . . . . ?
B4 C1 C2 B6 105.8(2) . . . . ?
B4 C1 C2 B7 -0.3(3) . . . . ?
B4 C1 C2 B3 -39.4(2) . . . . ?
B4 C1 B6 C2 -101.0(2) . . . . ?
B4 C1 B6 B11 -64.2(3) . . . . ?
B4 C1 B6 B10 -2.1(3) . . . . ?
B4 C1 B6 B5 36.7(2) . . . . ?
B4 C1 B5 B6 -141.5(2) . . . . ?
B4 C1 B5 B10 -102.4(2) . . . . ?
B4 C1 B5 B9 -39.4(2) . . . . ?
B4 C1 B3 C2 137.8(2) . . . . ?
B4 C1 B3 B8 39.0(2) . . . . ?
B4 C1 B3 B7 101.5(2) . . . . ?
B4 B8 B7 C2 -1.0(3) . . . . ?
B4 B8 B7 B11 -63.2(3) . . . . ?
B4 B8 B7 B12 -100.5(3) . . . . ?
B4 B8 B7 B3 37.1(2) . . . . ?
B4 B8 B12 B11 63.1(3) . . . . ?
B4 B8 B12 B10 0.0(3) . . . . ?
B4 B8 B12 B7 100.4(2) . . . . ?
B4 B8 B12 B9 -37.8(2) . . . . ?
B4 B8 B9 B10 99.8(2) . . . . ?
B4 B8 B9 B12 137.6(2) . . . . ?
B4 B8 B9 B5 36.8(2) . . . . ?
B4 B8 B3 C1 -38.25(19) . . . . ?
B4 B8 B3 C2 -100.1(2) . . . . ?
B4 B8 B3 B7 -138.0(2) . . . . ?
B4 B9 B5 C1 38.50(19) . . . . ?
B4 B9 B5 B6 100.6(2) . . . . ?
B4 B9 B5 B10 138.4(2) . . . . ?
B12 B11 B6 C1 60.7(3) . . . . ?
B12 B11 B6 C2 97.6(2) . . . . ?
B12 B11 B6 B10 -38.4(2) . . . . ?
B12 B11 B6 B5 -1.0(3) . . . . ?
B12 B11 B10 B6 137.4(2) . . . . ?
B12 B11 B10 B9 36.8(2) . . . . ?
B12 B11 B10 B5 100.1(2) . . . . ?
B12 B11 B7 C2 -135.6(2) . . . . ?
B12 B11 B7 B8 -37.5(2) . . . . ?
B12 B11 B7 B3 -101.0(2) . . . . ?
B12 B8 B7 C2 99.5(2) . . . . ?
B12 B8 B7 B11 37.3(2) . . . . ?
B12 B8 B7 B3 137.6(2) . . . . ?
B12 B8 B4 C1 -62.1(3) . . . . ?
B12 B8 B4 B9 37.6(2) . . . . ?
B12 B8 B4 B5 0.1(3) . . . . ?
B12 B8 B4 B3 -100.4(2) . . . . ?
B12 B8 B9 B10 -37.9(2) . . . . ?
B12 B8 B9 B4 -137.6(2) . . . . ?
B12 B8 B9 B5 -100.9(2) . . . . ?
B12 B8 B3 C1 62.1(3) . . . . ?
B12 B8 B3 C2 0.3(3) . . . . ?
B12 B8 B3 B7 -37.6(2) . . . . ?
B12 B8 B3 B4 100.4(3) . . . . ?
B12 B10 B9 B8 37.8(2) . . . . ?
B12 B10 B9 B4 101.0(3) . . . . ?
B12 B10 B9 B5 137.6(2) . . . . ?
B12 B10 B5 C1 62.1(3) . . . . ?
B12 B10 B5 B6 100.5(2) . . . . ?
B12 B10 B5 B4 0.1(3) . . . . ?
B12 B10 B5 B9 -37.6(2) . . . . ?
B12 B7 B3 C1 -61.4(3) . . . . ?
B12 B7 B3 C2 -98.0(2) . . . . ?
B12 B7 B3 B8 38.1(2) . . . . ?
B12 B7 B3 B4 0.4(3) . . . . ?
B12 B9 B5 C1 -62.0(3) . . . . ?
B12 B9 B5 B6 0.1(3) . . . . ?
B12 B9 B5 B10 37.9(2) . . . . ?
B12 B9 B5 B4 -100.5(3) . . . . ?
B9 B8 B7 C2 62.3(3) . . . . ?
B9 B8 B7 B11 0.1(3) . . . . ?
B9 B8 B7 B12 -37.2(2) . . . . ?
B9 B8 B7 B3 100.4(2) . . . . ?
B9 B8 B4 C1 -99.7(2) . . . . ?
B9 B8 B4 B5 -37.5(2) . . . . ?
B9 B8 B4 B3 -138.0(2) . . . . ?
B9 B8 B12 B11 100.9(2) . . . . ?
B9 B8 B12 B10 37.8(2) . . . . ?
B9 B8 B12 B7 138.1(2) . . . . ?
B9 B8 B3 C1 -0.8(3) . . . . ?
B9 B8 B3 C2 -62.6(3) . . . . ?
B9 B8 B3 B7 -100.5(2) . . . . ?
B9 B8 B3 B4 37.5(2) . . . . ?
B9 B10 B12 B11 -138.6(2) . . . . ?
B9 B10 B12 B8 -37.8(2) . . . . ?
B9 B10 B12 B7 -101.1(2) . . . . ?
B9 B10 B5 C1 99.7(2) . . . . ?
B9 B10 B5 B6 138.1(2) . . . . ?
B9 B10 B5 B4 37.7(2) . . . . ?
B9 B4 B5 C1 -135.7(2) . . . . ?
B9 B4 B5 B6 -101.6(2) . . . . ?
B9 B4 B5 B10 -37.5(2) . . . . ?
B9 B4 B3 C1 98.3(2) . . . . ?
B9 B4 B3 C2 61.3(3) . . . . ?
B9 B4 B3 B8 -37.6(2) . . . . ?
B9 B4 B3 B7 -0.2(3) . . . . ?
B5 C1 C2 C3 145.6(2) . . . . ?
B5 C1 C2 B11 -0.2(3) . . . . ?
B5 C1 C2 B6 39.2(2) . . . . ?
B5 C1 C2 B7 -66.8(2) . . . . ?
B5 C1 C2 B3 -105.9(2) . . . . ?
B5 C1 B6 C2 -137.7(2) . . . . ?
B5 C1 B6 B11 -100.9(2) . . . . ?
B5 C1 B6 B10 -38.8(2) . . . . ?
B5 C1 B4 B8 101.9(2) . . . . ?
B5 C1 B4 B9 39.2(2) . . . . ?
B5 C1 B4 B3 140.9(2) . . . . ?
B5 C1 B3 C2 100.5(2) . . . . ?
B5 C1 B3 B8 1.7(3) . . . . ?
B5 C1 B3 B7 64.2(3) . . . . ?
B5 C1 B3 B4 -37.3(2) . . . . ?
B5 B6 B10 B11 -138.0(2) . . . . ?
B5 B6 B10 B12 -100.3(2) . . . . ?
B5 B6 B10 B9 -37.3(2) . . . . ?
B5 B10 B12 B11 -100.8(2) . . . . ?
B5 B10 B12 B8 -0.1(3) . . . . ?
B5 B10 B12 B7 -63.4(3) . . . . ?
B5 B10 B12 B9 37.7(2) . . . . ?
B5 B10 B9 B8 -99.8(2) . . . . ?
B5 B10 B9 B4 -36.6(2) . . . . ?
B5 B10 B9 B12 -137.6(2) . . . . ?
B5 B4 B9 B8 138.2(2) . . . . ?
B5 B4 B9 B10 36.9(2) . . . . ?
B5 B4 B9 B12 100.3(2) . . . . ?
B5 B4 B3 C1 34.65(19) . . . . ?
B5 B4 B3 C2 -2.3(3) . . . . ?
B5 B4 B3 B8 -101.3(2) . . . . ?
B5 B4 B3 B7 -63.9(3) . . . . ?
B3 C1 C2 C3 -108.5(2) . . . . ?
B3 C1 C2 B11 105.7(2) . . . . ?
B3 C1 C2 B6 145.2(2) . . . . ?
B3 C1 C2 B7 39.1(2) . . . . ?
B3 C1 B6 C2 -32.6(2) . . . . ?
B3 C1 B6 B11 4.1(3) . . . . ?
B3 C1 B6 B10 66.3(3) . . . . ?
B3 C1 B6 B5 105.0(2) . . . . ?
B3 C1 B4 B8 -39.0(2) . . . . ?
B3 C1 B4 B9 -101.7(2) . . . . ?
B3 C1 B4 B5 -140.9(2) . . . . ?
B3 C1 B5 B6 -104.1(2) . . . . ?
B3 C1 B5 B10 -65.1(3) . . . . ?
B3 C1 B5 B4 37.4(2) . . . . ?
B3 C1 B5 B9 -2.0(3) . . . . ?
B3 C2 C3 C5 168.8(2) . . . . ?
B3 C2 C3 C4 43.7(3) . . . . ?
B3 C2 B11 B6 103.5(2) . . . . ?
B3 C2 B11 B10 64.7(3) . . . . ?
B3 C2 B11 B7 -37.6(2) . . . . ?
B3 C2 B11 B12 1.4(3) . . . . ?
B3 C2 B6 C1 32.19(19) . . . . ?
B3 C2 B6 B11 -105.7(2) . . . . ?
B3 C2 B6 B10 -67.3(2) . . . . ?
B3 C2 B6 B5 -4.7(3) . . . . ?
B3 C2 B7 B11 140.8(2) . . . . ?
B3 C2 B7 B8 38.7(2) . . . . ?
B3 C2 B7 B12 101.8(2) . . . . ?
B3 B8 B7 C2 -38.1(2) . . . . ?
B3 B8 B7 B11 -100.3(2) . . . . ?
B3 B8 B7 B12 -137.6(2) . . . . ?
B3 B8 B4 C1 38.3(2) . . . . ?
B3 B8 B4 B9 138.0(2) . . . . ?
B3 B8 B4 B5 100.4(2) . . . . ?
B3 B8 B12 B11 0.6(3) . . . . ?
B3 B8 B12 B10 -62.5(3) . . . . ?
B3 B8 B12 B7 37.8(2) . . . . ?
B3 B8 B12 B9 -100.3(2) . . . . ?
B3 B8 B9 B10 62.7(3) . . . . ?
B3 B8 B9 B4 -37.1(2) . . . . ?
B3 B8 B9 B12 100.5(2) . . . . ?
B3 B8 B9 B5 -0.4(3) . . . . ?
B3 B7 B12 B11 100.4(2) . . . . ?
B3 B7 B12 B8 -37.9(2) . . . . ?
B3 B7 B12 B10 63.0(3) . . . . ?
B3 B7 B12 B9 -0.4(3) . . . . ?
B3 B4 B9 B8 37.7(2) . . . . ?
B3 B4 B9 B10 -63.6(3) . . . . ?
B3 B4 B9 B12 -0.1(3) . . . . ?
B3 B4 B9 B5 -100.5(2) . . . . ?
B3 B4 B5 C1 -34.52(19) . . . . ?
B3 B4 B5 B6 -0.4(3) . . . . ?
B3 B4 B5 B10 63.7(3) . . . . ?
B3 B4 B5 B9 101.2(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.784
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DAC_Mes_Cu_CarbPh
_database_code_depnum_ccdc_archive 'CCDC 2280895'
loop_
_audit_author_name
_audit_author_address
'Alexander Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H43 B10 Cu N2 O2, C3 H7'
_chemical_formula_sum            'C35 H50 B10 Cu N2 O2'
_chemical_formula_weight         702.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H20N2O2B10Cu1
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'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.63269(10)
_cell_length_b                   18.25848(15)
_cell_length_c                   19.63777(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.5490(8)
_cell_angle_gamma                90
_cell_volume                     3787.53(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18529
_cell_measurement_temperature    99.99(17)
_cell_measurement_theta_max      75.9130
_cell_measurement_theta_min      3.2760
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47417
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.089
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  77.00   0.50    0.71    --   43.87  60.00-120.00  246
  2  ω     88.00 132.00   0.50    0.71    --   43.87  60.00-120.00   88
  3  ω     87.00 136.00   0.50    0.71    --   46.33  40.00 -90.00   98
  4  ω    -42.00 123.00   0.50    0.71    --   46.33   0.00 -30.00  330
  5  ω     63.00 105.00   0.50    0.71    --   46.33   0.00-180.00   84
  6  ω      9.00  58.00   0.50    0.71    --   46.33  10.00  90.00   98
  7  ω    -39.00 -13.00   0.50    0.71    --   46.33  10.00  90.00   52
  8  ω     89.00 116.00   0.50    0.71    --   46.33  10.00  90.00   54
  9  ω     19.00  44.00   0.50    2.85    --  108.20  58.00-133.75   50
 10  ω     34.00  60.00   0.50    2.85    --  108.20  40.00   0.00   52
 11  ω     21.00  70.00   0.50    2.85    --  108.20  44.00-124.06   98
 12  ω     83.00 191.00   0.50    2.85    --  108.20  40.00   0.00  216
 13  ω    115.00 140.00   0.50    2.85    --  108.20  50.00 -30.00   50
 14  ω    147.00 175.00   0.50    2.85    --  108.20  50.00 -30.00   56
 15  ω     96.00 198.00   0.50    2.85    --  108.20  59.00-121.25  204
 16  ω     69.00 189.00   0.50    2.85    --  108.20  20.00   0.00  240
 17  ω     19.00  44.00   0.50    2.85    --  108.20  50.00-134.50   50
 18  ω     19.00  81.00   0.50    2.85    --  108.20  50.00  30.00  124
 19  ω    129.00 170.00   0.50    2.85    --  108.20  50.00  30.00   82
 20  ω     19.00  64.00   0.50    2.85    --  108.20  20.00   0.00   90
 21  ω     19.00  53.00   0.50    2.85    --  108.20  40.00-150.00   68
 22  ω     63.00 198.00   0.50    2.85    --  108.20  20.00-120.00  270
 23  ω    139.00 192.00   0.50    2.85    --  108.20   0.00-150.00  106
 24  ω     86.00 144.00   0.50    2.85    --  108.20  59.00-172.05  116
 25  ω     22.00  48.00   0.50    2.85    --  108.20  50.00   0.00   52
 26  ω    154.00 179.00   0.50    2.85    --  108.20  50.00   0.00   50
 27  ω     19.00  44.00   0.50    2.85    --  108.20  47.00-134.51   50
 28  ω     21.00 102.00   0.50    2.85    --  108.20  50.00-120.00  162
 29  ω    142.00 175.00   0.50    2.85    --  108.20  50.00-120.00   66
 30  ω     19.00  44.00   0.50    2.85    --  108.20  56.00-153.70   50
 31  ω     19.00  44.00   0.50    2.85    --  108.20  59.00-121.25   50
 32  ω     19.00  44.00   0.50    2.85    --  108.20  50.00-150.00   50
 33  ω     21.00 197.00   0.50    2.85    --  108.20  38.00-144.78  352
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0507072000
_diffrn_orient_matrix_UB_12      0.0734468000
_diffrn_orient_matrix_UB_13      0.0304971000
_diffrn_orient_matrix_UB_21      0.0165723000
_diffrn_orient_matrix_UB_22      0.0279358000
_diffrn_orient_matrix_UB_23      -0.0724695000
_diffrn_orient_matrix_UB_31      -0.1356956000
_diffrn_orient_matrix_UB_32      0.0308411000
_diffrn_orient_matrix_UB_33      -0.0072194000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6846
_reflns_number_total             7822
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+2.4049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C4(H4), C28(H28), C5(H5), C26(H26), C8(H8), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C23(H23A,H23B,
 H23C), C33(H33A,H33B,H33C), C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C13(H13A,
 H13B,H13C), C31(H31A,H31B,H31C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B7(H7A), B8(H8A), B6(H6A), B5(H5A), B4(H4A), B11(H11), B10(H10),
 B12(H12), B9(H9)
;
_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
Cu1 Cu 0.23356(2) 0.34505(2) 0.72714(2) 0.02015(8) Uani 1 1 d . . . . .
O1 O 0.55006(13) 0.23917(7) 0.91230(7) 0.0353(3) Uani 1 1 d . . . . .
O2 O 0.55005(15) 0.49654(8) 0.88385(8) 0.0395(3) Uani 1 1 d . . . . .
N1 N 0.42204(13) 0.29608(8) 0.82817(7) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.42544(13) 0.42243(8) 0.81197(7) 0.0224(3) Uani 1 1 d . . . . .
C24 C 0.36157(15) 0.22730(9) 0.80509(8) 0.0214(3) Uani 1 1 d . . . . .
C15 C 0.37019(16) 0.48442(9) 0.77190(9) 0.0218(3) Uani 1 1 d . . . . .
C20 C 0.41892(16) 0.50207(9) 0.71119(9) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.07284(15) 0.34316(9) 0.58523(8) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.07605(15) 0.33393(9) 0.67047(8) 0.0206(3) Uani 1 1 d . . . . .
C3 C 0.19890(16) 0.35645(9) 0.55885(8) 0.0214(3) Uani 1 1 d . . . . .
C25 C 0.25401(16) 0.20482(9) 0.83382(9) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.35845(17) 0.55763(10) 0.67078(9) 0.0258(3) Uani 1 1 d . . . . .
H19 H 0.389748 0.570533 0.628973 0.031 Uiso 1 1 calc R U . . .
C29 C 0.40922(16) 0.19012(9) 0.75167(9) 0.0248(3) Uani 1 1 d . . . . .
C18 C 0.25383(17) 0.59445(9) 0.69013(9) 0.0246(3) Uani 1 1 d . . . . .
C16 C 0.26704(17) 0.52102(9) 0.79412(9) 0.0244(3) Uani 1 1 d . . . . .
C17 C 0.21034(17) 0.57618(9) 0.75244(9) 0.0257(3) Uani 1 1 d . . . . .
H17 H 0.140357 0.602045 0.766685 0.031 Uiso 1 1 calc R U . . .
C9 C 0.37494(16) 0.35600(9) 0.79378(8) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.30297(16) 0.31151(10) 0.57841(9) 0.0240(3) Uani 1 1 d . . . . .
H4 H 0.294815 0.271721 0.608762 0.029 Uiso 1 1 calc R U . . .
C11 C 0.58615(17) 0.36803(10) 0.90052(10) 0.0291(4) Uani 1 1 d . . . . .
C10 C 0.51933(16) 0.29559(10) 0.88321(9) 0.0261(4) Uani 1 1 d . . . . .
C12 C 0.52067(17) 0.43499(10) 0.86681(9) 0.0277(4) Uani 1 1 d . . . . .
C28 C 0.34217(18) 0.12915(10) 0.72518(10) 0.0289(4) Uani 1 1 d . . . . .
H28 H 0.372537 0.102476 0.688863 0.035 Uiso 1 1 calc R U . . .
C27 C 0.23142(18) 0.10617(10) 0.75061(10) 0.0300(4) Uani 1 1 d . . . . .
C5 C 0.41889(17) 0.32455(11) 0.55373(10) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.488974 0.293477 0.567252 0.035 Uiso 1 1 calc R U . . .
C26 C 0.19051(17) 0.14324(10) 0.80546(10) 0.0279(4) Uani 1 1 d . . . . .
H26 H 0.117341 0.126320 0.824257 0.033 Uiso 1 1 calc R U . . .
C8 C 0.21400(18) 0.41516(10) 0.51505(10) 0.0296(4) Uani 1 1 d . . . . .
H8 H 0.144612 0.446799 0.501721 0.035 Uiso 1 1 calc R U . . .
C32 C 0.52588(17) 0.21630(11) 0.72225(10) 0.0316(4) Uani 1 1 d . . . . .
H32A H 0.509958 0.264857 0.701800 0.047 Uiso 1 1 calc R U . . .
H32B H 0.547041 0.181889 0.686989 0.047 Uiso 1 1 calc R U . . .
H32C H 0.596604 0.219208 0.758798 0.047 Uiso 1 1 calc R U . . .
C21 C 0.53133(18) 0.46253(11) 0.68852(10) 0.0318(4) Uani 1 1 d . . . . .
H21A H 0.600733 0.462547 0.725925 0.048 Uiso 1 1 calc R U . . .
H21B H 0.558739 0.487387 0.648516 0.048 Uiso 1 1 calc R U . . .
H21C H 0.507652 0.411917 0.676380 0.048 Uiso 1 1 calc R U . . .
C30 C 0.20553(19) 0.24606(11) 0.89161(10) 0.0328(4) Uani 1 1 d . . . . .
H30A H 0.270210 0.246191 0.931382 0.049 Uiso 1 1 calc R U . . .
H30B H 0.128628 0.222329 0.903962 0.049 Uiso 1 1 calc R U . . .
H30C H 0.186104 0.296589 0.877213 0.049 Uiso 1 1 calc R U . . .
C35 C 0.9445(3) 0.50791(13) 0.98690(10) 0.0477(6) Uani 1 1 d . . . . .
C6 C 0.43241(18) 0.38244(11) 0.50968(10) 0.0317(4) Uani 1 1 d . . . . .
H6 H 0.511181 0.391048 0.492624 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2160(2) 0.50059(11) 0.85990(10) 0.0343(4) Uani 1 1 d . . . . .
H23A H 0.150320 0.535652 0.869240 0.051 Uiso 1 1 calc R U . . .
H23B H 0.284799 0.501546 0.897615 0.051 Uiso 1 1 calc R U . . .
H23C H 0.179628 0.451258 0.855702 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3299(2) 0.42764(11) 0.49076(11) 0.0357(4) Uani 1 1 d . . . . .
H7 H 0.338882 0.467699 0.460815 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7716(2) 0.60584(15) 0.97377(10) 0.0444(5) Uani 1 1 d . . . . .
H33A H 0.754947 0.593288 0.925058 0.067 Uiso 1 1 calc R U . . .
H33B H 0.752567 0.657753 0.980110 0.067 Uiso 1 1 calc R U . . .
H33C H 0.717911 0.575816 1.000104 0.067 Uiso 1 1 calc R U . . .
C22 C 0.1862(2) 0.65201(10) 0.64455(10) 0.0325(4) Uani 1 1 d . . . . .
H22A H 0.111473 0.630299 0.618296 0.049 Uiso 1 1 calc R U . . .
H22B H 0.243328 0.670946 0.612937 0.049 Uiso 1 1 calc R U . . .
H22C H 0.159754 0.692179 0.672817 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7166(2) 0.36230(12) 0.87256(13) 0.0431(5) Uani 1 1 d . . . . .
H14A H 0.763749 0.320638 0.894103 0.065 Uiso 1 1 calc R U . . .
H14B H 0.764632 0.407481 0.883138 0.065 Uiso 1 1 calc R U . . .
H14C H 0.703773 0.355150 0.822793 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6036(2) 0.37830(13) 0.97830(11) 0.0430(5) Uani 1 1 d . . . . .
H13A H 0.520509 0.381840 0.995113 0.064 Uiso 1 1 calc R U . . .
H13B H 0.651640 0.423292 0.989780 0.064 Uiso 1 1 calc R U . . .
H13C H 0.649850 0.336336 0.999852 0.064 Uiso 1 1 calc R U . . .
B3 B 0.04580(18) 0.25843(10) 0.61883(10) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.112729 0.211079 0.618661 0.027 Uiso 1 1 calc R U . . .
B7 B -0.04433(18) 0.29013(11) 0.54226(10) 0.0250(4) Uani 1 1 d . . . . .
H7A H -0.037604 0.263534 0.491412 0.030 Uiso 1 1 calc R U . . .
B8 B -0.12116(19) 0.24701(12) 0.60735(11) 0.0286(4) Uani 1 1 d . . . . .
H8A H -0.166315 0.191777 0.599558 0.034 Uiso 1 1 calc R U . . .
B6 B 0.01687(18) 0.41359(10) 0.63138(10) 0.0231(4) Uani 1 1 d . . . . .
H6A H 0.064577 0.468096 0.639430 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1548(2) 0.04365(12) 0.71752(13) 0.0440(5) Uani 1 1 d . . . . .
H31A H 0.097998 0.062008 0.678427 0.066 Uiso 1 1 calc R U . . .
H31B H 0.104610 0.021441 0.750986 0.066 Uiso 1 1 calc R U . . .
H31C H 0.211786 0.006821 0.701634 0.066 Uiso 1 1 calc R U . . .
B5 B -0.05999(19) 0.37049(11) 0.69581(10) 0.0261(4) Uani 1 1 d . . . . .
H5A H -0.064372 0.396826 0.746992 0.031 Uiso 1 1 calc R U . . .
B4 B -0.04197(18) 0.27504(11) 0.68800(10) 0.0254(4) Uani 1 1 d . . . . .
H4A H -0.034457 0.238222 0.733906 0.031 Uiso 1 1 calc R U . . .
B11 B -0.06286(18) 0.38663(11) 0.55024(10) 0.0248(4) Uani 1 1 d . . . . .
H11 H -0.068597 0.423589 0.504478 0.030 Uiso 1 1 calc R U . . .
B10 B -0.15040(19) 0.40392(12) 0.62027(11) 0.0292(4) Uani 1 1 d . . . . .
H10 H -0.214782 0.452385 0.621063 0.035 Uiso 1 1 calc R U . . .
C34 C 0.9070(2) 0.59166(12) 0.99814(11) 0.0431(5) Uani 1 1 d . . . . .
H34A H 0.923265 0.603817 1.047491 0.052 Uiso 1 1 calc R U . . .
H34B H 0.960866 0.623815 0.973034 0.052 Uiso 1 1 calc R U . . .
B12 B -0.18862(19) 0.32709(13) 0.56518(11) 0.0307(4) Uani 1 1 d . . . . .
H12 H -0.278607 0.324712 0.529540 0.037 Uiso 1 1 calc R U . . .
B9 B -0.18784(19) 0.31745(13) 0.65546(12) 0.0308(4) Uani 1 1 d . . . . .
H9 H -0.277408 0.308765 0.679360 0.037 Uiso 1 1 calc R U . . .
H35A H 0.878(3) 0.4809(15) 1.0059(15) 0.053(7) Uiso 1 1 d . . . . .
H35B H 0.927(3) 0.5011(16) 0.9458(16) 0.057(8) Uiso 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
Cu1 C1 1.9129(17) . ?
Cu1 C9 1.8878(17) . ?
O1 C10 1.205(2) . ?
O2 C12 1.204(2) . ?
N1 C24 1.459(2) . ?
N1 C9 1.351(2) . ?
N1 C10 1.408(2) . ?
N2 C15 1.463(2) . ?
N2 C9 1.358(2) . ?
N2 C12 1.410(2) . ?
C24 C25 1.394(2) . ?
C24 C29 1.393(2) . ?
C15 C20 1.391(2) . ?
C15 C16 1.396(2) . ?
C20 C19 1.398(2) . ?
C20 C21 1.506(2) . ?
C2 C1 1.679(2) . ?
C2 C3 1.511(2) . ?
C2 B3 1.719(2) . ?
C2 B7 1.721(2) . ?
C2 B6 1.718(2) . ?
C2 B11 1.720(2) . ?
C1 B3 1.720(2) . ?
C1 B6 1.729(2) . ?
C1 B5 1.717(2) . ?
C1 B4 1.717(2) . ?
C3 C4 1.396(2) . ?
C3 C8 1.395(2) . ?
C25 C26 1.394(2) . ?
C25 C30 1.501(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C29 C28 1.390(3) . ?
C29 C32 1.505(2) . ?
C18 C17 1.397(2) . ?
C18 C22 1.509(2) . ?
C16 C17 1.391(2) . ?
C16 C23 1.504(2) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.395(2) . ?
C11 C10 1.521(2) . ?
C11 C12 1.521(3) . ?
C11 C14 1.552(3) . ?
C11 C13 1.529(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.395(3) . ?
C27 C26 1.383(3) . ?
C27 C31 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.390(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 C35 1.267(6) 3_767 ?
C35 C34 1.602(3) . ?
C35 H35A 0.97(3) . ?
C35 H35B 0.82(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C7 H7 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.488(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B3 H3 1.1200 . ?
B3 B7 1.785(3) . ?
B3 B8 1.776(3) . ?
B3 B4 1.760(3) . ?
B7 H7A 1.1200 . ?
B7 B8 1.777(3) . ?
B7 B11 1.782(3) . ?
B7 B12 1.780(3) . ?
B8 H8A 1.1200 . ?
B8 B4 1.782(3) . ?
B8 B12 1.790(3) . ?
B8 B9 1.789(3) . ?
B6 H6A 1.1200 . ?
B6 B5 1.767(3) . ?
B6 B11 1.787(3) . ?
B6 B10 1.776(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B5 H5A 1.1200 . ?
B5 B4 1.762(3) . ?
B5 B10 1.781(3) . ?
B5 B9 1.780(3) . ?
B4 H4A 1.1200 . ?
B4 B9 1.785(3) . ?
B11 H11 1.1200 . ?
B11 B10 1.775(3) . ?
B11 B12 1.774(3) . ?
B10 H10 1.1200 . ?
B10 B12 1.790(3) . ?
B10 B9 1.786(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
B12 H12 1.1200 . ?
B12 B9 1.781(3) . ?
B9 H9 1.1200 . ?

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
C9 Cu1 C1 171.75(7) . . ?
C9 N1 C24 114.61(13) . . ?
C9 N1 C10 125.92(15) . . ?
C10 N1 C24 119.46(14) . . ?
C9 N2 C15 115.30(13) . . ?
C9 N2 C12 125.04(14) . . ?
C12 N2 C15 119.61(14) . . ?
C25 C24 N1 118.73(15) . . ?
C29 C24 N1 117.91(15) . . ?
C29 C24 C25 123.18(16) . . ?
C20 C15 N2 118.31(15) . . ?
C20 C15 C16 122.66(15) . . ?
C16 C15 N2 118.95(15) . . ?
C15 C20 C19 117.54(16) . . ?
C15 C20 C21 121.86(16) . . ?
C19 C20 C21 120.59(16) . . ?
C1 C2 B3 60.80(10) . . ?
C1 C2 B7 111.32(13) . . ?
C1 C2 B6 61.19(10) . . ?
C1 C2 B11 111.43(13) . . ?
C3 C2 C1 116.11(13) . . ?
C3 C2 B3 118.03(13) . . ?
C3 C2 B7 122.90(14) . . ?
C3 C2 B6 115.78(13) . . ?
C3 C2 B11 121.71(14) . . ?
B3 C2 B7 62.51(11) . . ?
B3 C2 B11 113.53(13) . . ?
B6 C2 B3 112.83(13) . . ?
B6 C2 B7 113.88(13) . . ?
B6 C2 B11 62.62(11) . . ?
B11 C2 B7 62.38(11) . . ?
C2 C1 Cu1 119.09(10) . . ?
C2 C1 B3 60.75(10) . . ?
C2 C1 B6 60.53(10) . . ?
C2 C1 B5 109.13(13) . . ?
C2 C1 B4 109.30(13) . . ?
B3 C1 Cu1 121.37(11) . . ?
B3 C1 B6 112.23(13) . . ?
B6 C1 Cu1 114.77(11) . . ?
B5 C1 Cu1 120.04(11) . . ?
B5 C1 B3 112.05(13) . . ?
B5 C1 B6 61.69(11) . . ?
B4 C1 Cu1 124.14(11) . . ?
B4 C1 B3 61.60(11) . . ?
B4 C1 B6 112.24(13) . . ?
B4 C1 B5 61.73(11) . . ?
C4 C3 C2 121.18(15) . . ?
C8 C3 C2 120.26(15) . . ?
C8 C3 C4 118.55(16) . . ?
C24 C25 C26 117.26(16) . . ?
C24 C25 C30 121.78(16) . . ?
C26 C25 C30 120.94(16) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.76(16) . . ?
C18 C19 H19 119.1 . . ?
C24 C29 C32 121.40(16) . . ?
C28 C29 C24 117.20(16) . . ?
C28 C29 C32 121.37(17) . . ?
C19 C18 C17 118.65(16) . . ?
C19 C18 C22 121.15(16) . . ?
C17 C18 C22 120.19(16) . . ?
C15 C16 C23 121.52(16) . . ?
C17 C16 C15 117.77(16) . . ?
C17 C16 C23 120.69(16) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.58(17) . . ?
C16 C17 H17 119.2 . . ?
N1 C9 Cu1 118.76(12) . . ?
N1 C9 N2 118.61(15) . . ?
N2 C9 Cu1 122.46(12) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.54(16) . . ?
C5 C4 H4 119.7 . . ?
C10 C11 C14 106.01(16) . . ?
C10 C11 C13 109.28(16) . . ?
C12 C11 C10 115.01(15) . . ?
C12 C11 C14 106.46(16) . . ?
C12 C11 C13 109.49(17) . . ?
C13 C11 C14 110.49(17) . . ?
O1 C10 N1 120.34(16) . . ?
O1 C10 C11 122.88(16) . . ?
N1 C10 C11 116.70(15) . . ?
O2 C12 N2 120.34(17) . . ?
O2 C12 C11 122.56(16) . . ?
N2 C12 C11 117.06(15) . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C27 121.63(17) . . ?
C27 C28 H28 119.2 . . ?
C28 C27 C31 120.72(19) . . ?
C26 C27 C28 118.99(17) . . ?
C26 C27 C31 120.26(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.42(17) . . ?
C6 C5 H5 119.8 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.64(17) . . ?
C27 C26 H26 119.2 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.42(17) . . ?
C7 C8 H8 119.8 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C35 C34 113.4(2) 3_767 . ?
C35 C35 H35A 114.4(17) 3_767 . ?
C35 C35 H35B 117(2) 3_767 . ?
C34 C35 H35A 103.3(17) . . ?
C34 C35 H35B 104(2) . . ?
H35A C35 H35B 102(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.27(17) . . ?
C7 C6 H6 120.4 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.79(18) . . ?
C6 C7 H7 119.6 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 B3 C1 58.45(10) . . ?
C2 B3 H3 124.0 . . ?
C2 B3 B7 58.80(10) . . ?
C2 B3 B8 105.39(13) . . ?
C2 B3 B4 105.54(13) . . ?
C1 B3 H3 123.0 . . ?
C1 B3 B7 106.45(13) . . ?
C1 B3 B8 106.61(13) . . ?
C1 B3 B4 59.12(10) . . ?
B7 B3 H3 121.9 . . ?
B8 B3 H3 122.4 . . ?
B8 B3 B7 59.88(11) . . ?
B4 B3 H3 121.9 . . ?
B4 B3 B7 108.26(14) . . ?
B4 B3 B8 60.52(11) . . ?
C2 B7 B3 58.69(10) . . ?
C2 B7 H7A 124.4 . . ?
C2 B7 B8 105.24(13) . . ?
C2 B7 B11 58.78(10) . . ?
C2 B7 B12 105.03(14) . . ?
B3 B7 H7A 121.9 . . ?
B8 B7 B3 59.81(11) . . ?
B8 B7 H7A 122.0 . . ?
B8 B7 B11 108.07(14) . . ?
B8 B7 B12 60.40(12) . . ?
B11 B7 B3 107.50(13) . . ?
B11 B7 H7A 121.7 . . ?
B12 B7 B3 107.78(14) . . ?
B12 B7 H7A 122.3 . . ?
B12 B7 B11 59.72(12) . . ?
B3 B8 B7 60.30(11) . . ?
B3 B8 H8A 122.0 . . ?
B3 B8 B4 59.29(11) . . ?
B3 B8 B12 107.76(14) . . ?
B3 B8 B9 107.41(14) . . ?
B7 B8 H8A 121.7 . . ?
B7 B8 B4 107.62(14) . . ?
B7 B8 B12 59.88(12) . . ?
B7 B8 B9 107.68(15) . . ?
B4 B8 H8A 122.1 . . ?
B4 B8 B12 107.49(15) . . ?
B4 B8 B9 59.99(12) . . ?
B12 B8 H8A 122.0 . . ?
B9 B8 H8A 122.0 . . ?
B9 B8 B12 59.67(12) . . ?
C2 B6 C1 58.28(9) . . ?
C2 B6 H6A 124.1 . . ?
C2 B6 B5 105.10(13) . . ?
C2 B6 B11 58.73(10) . . ?
C2 B6 B10 105.25(14) . . ?
C1 B6 H6A 123.3 . . ?
C1 B6 B5 58.82(10) . . ?
C1 B6 B11 106.00(13) . . ?
C1 B6 B10 106.23(14) . . ?
B5 B6 H6A 122.3 . . ?
B5 B6 B11 107.74(14) . . ?
B5 B6 B10 60.35(12) . . ?
B11 B6 H6A 122.1 . . ?
B10 B6 H6A 122.5 . . ?
B10 B6 B11 59.75(11) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 B5 B6 59.48(10) . . ?
C1 B5 H5A 123.3 . . ?
C1 B5 B4 59.12(10) . . ?
C1 B5 B10 106.52(13) . . ?
C1 B5 B9 106.57(14) . . ?
B6 B5 H5A 121.4 . . ?
B6 B5 B10 60.06(11) . . ?
B6 B5 B9 108.40(14) . . ?
B4 B5 B6 108.32(14) . . ?
B4 B5 H5A 121.3 . . ?
B4 B5 B10 108.68(15) . . ?
B4 B5 B9 60.54(12) . . ?
B10 B5 H5A 121.8 . . ?
B9 B5 H5A 121.7 . . ?
B9 B5 B10 60.22(12) . . ?
C1 B4 B3 59.28(10) . . ?
C1 B4 B8 106.48(14) . . ?
C1 B4 B5 59.15(10) . . ?
C1 B4 H4A 123.4 . . ?
C1 B4 B9 106.35(14) . . ?
B3 B4 B8 60.19(11) . . ?
B3 B4 B5 108.06(14) . . ?
B3 B4 H4A 121.5 . . ?
B3 B4 B9 108.30(14) . . ?
B8 B4 H4A 121.7 . . ?
B8 B4 B9 60.22(12) . . ?
B5 B4 B8 108.44(14) . . ?
B5 B4 H4A 121.5 . . ?
B5 B4 B9 60.23(12) . . ?
B9 B4 H4A 121.8 . . ?
C2 B11 B7 58.85(10) . . ?
C2 B11 B6 58.65(10) . . ?
C2 B11 H11 124.4 . . ?
C2 B11 B10 105.23(13) . . ?
C2 B11 B12 105.37(14) . . ?
B7 B11 B6 107.75(13) . . ?
B7 B11 H11 121.4 . . ?
B6 B11 H11 121.8 . . ?
B10 B11 B7 108.49(14) . . ?
B10 B11 B6 59.82(11) . . ?
B10 B11 H11 122.0 . . ?
B12 B11 B7 60.10(12) . . ?
B12 B11 B6 108.14(14) . . ?
B12 B11 H11 121.9 . . ?
B12 B11 B10 60.59(12) . . ?
B6 B10 B5 59.59(11) . . ?
B6 B10 H10 121.7 . . ?
B6 B10 B12 107.91(14) . . ?
B6 B10 B9 107.73(14) . . ?
B5 B10 H10 122.1 . . ?
B5 B10 B12 107.38(15) . . ?
B5 B10 B9 59.86(12) . . ?
B11 B10 B6 60.43(11) . . ?
B11 B10 B5 107.67(13) . . ?
B11 B10 H10 121.8 . . ?
B11 B10 B12 59.68(12) . . ?
B11 B10 B9 107.59(15) . . ?
B12 B10 H10 122.1 . . ?
B9 B10 H10 122.0 . . ?
B9 B10 B12 59.73(12) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 C35 111.6(2) . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
B7 B12 B8 59.72(11) . . ?
B7 B12 B10 107.88(14) . . ?
B7 B12 H12 121.8 . . ?
B7 B12 B9 107.93(14) . . ?
B8 B12 B10 108.01(15) . . ?
B8 B12 H12 121.8 . . ?
B11 B12 B7 60.18(11) . . ?
B11 B12 B8 107.90(14) . . ?
B11 B12 B10 59.74(12) . . ?
B11 B12 H12 121.8 . . ?
B11 B12 B9 107.89(15) . . ?
B10 B12 H12 121.8 . . ?
B9 B12 B8 60.16(12) . . ?
B9 B12 B10 60.04(12) . . ?
B9 B12 H12 121.7 . . ?
B8 B9 H9 121.8 . . ?
B5 B9 B8 107.31(14) . . ?
B5 B9 B4 59.23(11) . . ?
B5 B9 B10 59.92(12) . . ?
B5 B9 B12 107.82(15) . . ?
B5 B9 H9 122.2 . . ?
B4 B9 B8 59.79(12) . . ?
B4 B9 B10 107.40(14) . . ?
B4 B9 H9 122.3 . . ?
B10 B9 B8 108.17(15) . . ?
B10 B9 H9 121.7 . . ?
B12 B9 B8 60.17(12) . . ?
B12 B9 B4 107.72(14) . . ?
B12 B9 B10 60.23(12) . . ?
B12 B9 H9 121.6 . . ?

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
Cu1 C1 B3 C2 -108.14(13) . . . . ?
Cu1 C1 B3 B7 -143.54(12) . . . . ?
Cu1 C1 B3 B8 153.71(12) . . . . ?
Cu1 C1 B3 B4 114.68(14) . . . . ?
Cu1 C1 B6 C2 110.75(12) . . . . ?
Cu1 C1 B6 B5 -112.19(13) . . . . ?
Cu1 C1 B6 B11 146.46(11) . . . . ?
Cu1 C1 B6 B10 -151.08(11) . . . . ?
Cu1 C1 B5 B6 103.79(13) . . . . ?
Cu1 C1 B5 B4 -115.16(14) . . . . ?
Cu1 C1 B5 B10 142.61(12) . . . . ?
Cu1 C1 B5 B9 -154.27(12) . . . . ?
Cu1 C1 B4 B3 -110.39(14) . . . . ?
Cu1 C1 B4 B8 -149.23(12) . . . . ?
Cu1 C1 B4 B5 108.79(14) . . . . ?
Cu1 C1 B4 B9 147.71(12) . . . . ?
N1 C24 C25 C26 173.12(15) . . . . ?
N1 C24 C25 C30 -5.2(2) . . . . ?
N1 C24 C29 C28 -173.03(15) . . . . ?
N1 C24 C29 C32 5.0(2) . . . . ?
N2 C15 C20 C19 174.96(15) . . . . ?
N2 C15 C20 C21 -4.1(2) . . . . ?
N2 C15 C16 C17 -175.27(15) . . . . ?
N2 C15 C16 C23 3.1(2) . . . . ?
C24 N1 C9 Cu1 4.51(19) . . . . ?
C24 N1 C9 N2 179.85(14) . . . . ?
C24 N1 C10 O1 -2.1(3) . . . . ?
C24 N1 C10 C11 174.73(15) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C24 C29 C28 C27 0.3(3) . . . . ?
C15 N2 C9 Cu1 -5.4(2) . . . . ?
C15 N2 C9 N1 179.43(15) . . . . ?
C15 N2 C12 O2 5.4(3) . . . . ?
C15 N2 C12 C11 -172.32(15) . . . . ?
C15 C20 C19 C18 0.3(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C20 C15 C16 C17 1.4(3) . . . . ?
C20 C15 C16 C23 179.77(17) . . . . ?
C20 C19 C18 C17 1.4(3) . . . . ?
C20 C19 C18 C22 -177.34(17) . . . . ?
C2 C1 B3 B7 -35.40(12) . . . . ?
C2 C1 B3 B8 -98.15(14) . . . . ?
C2 C1 B3 B4 -137.18(13) . . . . ?
C2 C1 B6 B5 137.06(14) . . . . ?
C2 C1 B6 B11 35.71(12) . . . . ?
C2 C1 B6 B10 98.17(14) . . . . ?
C2 C1 B5 B6 -38.89(12) . . . . ?
C2 C1 B5 B4 102.17(14) . . . . ?
C2 C1 B5 B10 -0.06(18) . . . . ?
C2 C1 B5 B9 63.05(16) . . . . ?
C2 C1 B4 B3 38.93(12) . . . . ?
C2 C1 B4 B8 0.09(17) . . . . ?
C2 C1 B4 B5 -101.89(14) . . . . ?
C2 C1 B4 B9 -62.97(16) . . . . ?
C2 C3 C4 C5 -179.87(16) . . . . ?
C2 C3 C8 C7 179.88(17) . . . . ?
C2 B3 B7 B8 -135.23(14) . . . . ?
C2 B3 B7 B11 -34.11(12) . . . . ?
C2 B3 B7 B12 -97.10(15) . . . . ?
C2 B3 B8 B7 38.67(13) . . . . ?
C2 B3 B8 B4 -99.41(14) . . . . ?
C2 B3 B8 B12 0.78(18) . . . . ?
C2 B3 B8 B9 -62.14(17) . . . . ?
C2 B3 B4 C1 -36.96(12) . . . . ?
C2 B3 B4 B8 99.16(14) . . . . ?
C2 B3 B4 B5 -2.17(17) . . . . ?
C2 B3 B4 B9 61.58(17) . . . . ?
C2 B7 B8 B3 -38.58(12) . . . . ?
C2 B7 B8 B4 -1.52(18) . . . . ?
C2 B7 B8 B12 98.87(15) . . . . ?
C2 B7 B8 B9 61.77(17) . . . . ?
C2 B7 B11 B6 -33.70(12) . . . . ?
C2 B7 B11 B10 -96.99(14) . . . . ?
C2 B7 B11 B12 -134.83(14) . . . . ?
C2 B7 B12 B8 -99.24(14) . . . . ?
C2 B7 B12 B11 38.90(12) . . . . ?
C2 B7 B12 B10 1.58(18) . . . . ?
C2 B7 B12 B9 -61.86(18) . . . . ?
C2 B6 B5 C1 36.89(12) . . . . ?
C2 B6 B5 B4 2.26(17) . . . . ?
C2 B6 B5 B10 -99.20(14) . . . . ?
C2 B6 B5 B9 -61.91(16) . . . . ?
C2 B6 B11 B7 33.78(12) . . . . ?
C2 B6 B11 B10 135.26(14) . . . . ?
C2 B6 B11 B12 97.30(15) . . . . ?
C2 B6 B10 B5 98.95(14) . . . . ?
C2 B6 B10 B11 -38.58(12) . . . . ?
C2 B6 B10 B12 -1.09(18) . . . . ?
C2 B6 B10 B9 61.98(17) . . . . ?
C2 B11 B10 B6 38.54(12) . . . . ?
C2 B11 B10 B5 0.87(19) . . . . ?
C2 B11 B10 B12 -99.32(15) . . . . ?
C2 B11 B10 B9 -62.27(17) . . . . ?
C2 B11 B12 B7 -39.01(12) . . . . ?
C2 B11 B12 B8 -1.74(19) . . . . ?
C2 B11 B12 B10 99.08(14) . . . . ?
C2 B11 B12 B9 61.82(17) . . . . ?
C1 C2 C3 C4 50.7(2) . . . . ?
C1 C2 C3 C8 -128.19(17) . . . . ?
C1 C2 B3 B7 139.49(13) . . . . ?
C1 C2 B3 B8 100.31(14) . . . . ?
C1 C2 B3 B4 37.26(12) . . . . ?
C1 C2 B7 B3 -37.49(12) . . . . ?
C1 C2 B7 B8 1.63(17) . . . . ?
C1 C2 B7 B11 103.80(14) . . . . ?
C1 C2 B7 B12 64.44(16) . . . . ?
C1 C2 B6 B5 -37.14(12) . . . . ?
C1 C2 B6 B11 -138.98(14) . . . . ?
C1 C2 B6 B10 -99.91(14) . . . . ?
C1 C2 B11 B7 -103.62(14) . . . . ?
C1 C2 B11 B6 38.16(13) . . . . ?
C1 C2 B11 B10 -0.94(18) . . . . ?
C1 C2 B11 B12 -64.01(16) . . . . ?
C1 B3 B7 C2 35.25(12) . . . . ?
C1 B3 B7 B8 -99.98(14) . . . . ?
C1 B3 B7 B11 1.14(17) . . . . ?
C1 B3 B7 B12 -61.85(16) . . . . ?
C1 B3 B8 B7 99.71(14) . . . . ?
C1 B3 B8 B4 -38.37(13) . . . . ?
C1 B3 B8 B12 61.82(17) . . . . ?
C1 B3 B8 B9 -1.10(18) . . . . ?
C1 B3 B4 B8 136.12(14) . . . . ?
C1 B3 B4 B5 34.78(12) . . . . ?
C1 B3 B4 B9 98.53(15) . . . . ?
C1 B6 B5 B4 -34.63(13) . . . . ?
C1 B6 B5 B10 -136.09(14) . . . . ?
C1 B6 B5 B9 -98.79(15) . . . . ?
C1 B6 B11 C2 -35.51(12) . . . . ?
C1 B6 B11 B7 -1.73(17) . . . . ?
C1 B6 B11 B10 99.75(14) . . . . ?
C1 B6 B11 B12 61.79(16) . . . . ?
C1 B6 B10 B5 38.17(13) . . . . ?
C1 B6 B10 B11 -99.36(14) . . . . ?
C1 B6 B10 B12 -61.86(17) . . . . ?
C1 B6 B10 B9 1.21(18) . . . . ?
C1 B5 B4 B3 -34.84(12) . . . . ?
C1 B5 B4 B8 -98.58(14) . . . . ?
C1 B5 B4 B9 -136.02(14) . . . . ?
C1 B5 B10 B6 -38.55(13) . . . . ?
C1 B5 B10 B11 -0.51(19) . . . . ?
C1 B5 B10 B12 62.39(17) . . . . ?
C1 B5 B10 B9 99.97(15) . . . . ?
C1 B5 B9 B8 1.47(19) . . . . ?
C1 B5 B9 B4 38.45(13) . . . . ?
C1 B5 B9 B10 -99.88(15) . . . . ?
C1 B5 B9 B12 -61.97(18) . . . . ?
C1 B4 B9 B8 99.95(15) . . . . ?
C1 B4 B9 B5 -38.41(13) . . . . ?
C1 B4 B9 B10 -1.33(19) . . . . ?
C1 B4 B9 B12 62.17(18) . . . . ?
C3 C2 C1 Cu1 2.78(18) . . . . ?
C3 C2 C1 B3 -109.01(15) . . . . ?
C3 C2 C1 B6 106.45(15) . . . . ?
C3 C2 C1 B5 145.86(14) . . . . ?
C3 C2 C1 B4 -148.32(14) . . . . ?
C3 C2 B3 C1 105.88(15) . . . . ?
C3 C2 B3 B7 -114.62(16) . . . . ?
C3 C2 B3 B8 -153.81(14) . . . . ?
C3 C2 B3 B4 143.15(14) . . . . ?
C3 C2 B7 B3 107.12(16) . . . . ?
C3 C2 B7 B8 146.24(15) . . . . ?
C3 C2 B7 B11 -111.59(17) . . . . ?
C3 C2 B7 B12 -150.95(15) . . . . ?
C3 C2 B6 C1 -106.99(15) . . . . ?
C3 C2 B6 B5 -144.13(14) . . . . ?
C3 C2 B6 B11 114.03(16) . . . . ?
C3 C2 B6 B10 153.10(14) . . . . ?
C3 C2 B11 B7 113.41(17) . . . . ?
C3 C2 B11 B6 -104.81(16) . . . . ?
C3 C2 B11 B10 -143.91(15) . . . . ?
C3 C2 B11 B12 153.02(15) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C3 C8 C7 C6 -0.2(3) . . . . ?
C25 C24 C29 C28 2.1(3) . . . . ?
C25 C24 C29 C32 -179.90(16) . . . . ?
C19 C18 C17 C16 -1.8(3) . . . . ?
C29 C24 C25 C26 -2.0(3) . . . . ?
C29 C24 C25 C30 179.75(16) . . . . ?
C29 C28 C27 C26 -2.8(3) . . . . ?
C29 C28 C27 C31 175.13(18) . . . . ?
C16 C15 C20 C19 -1.7(3) . . . . ?
C16 C15 C20 C21 179.24(16) . . . . ?
C9 N1 C24 C25 -87.56(19) . . . . ?
C9 N1 C24 C29 87.80(19) . . . . ?
C9 N1 C10 O1 176.54(17) . . . . ?
C9 N1 C10 C11 -6.7(3) . . . . ?
C9 N2 C15 C20 -86.67(19) . . . . ?
C9 N2 C15 C16 90.13(19) . . . . ?
C9 N2 C12 O2 -171.90(18) . . . . ?
C9 N2 C12 C11 10.4(3) . . . . ?
C4 C3 C8 C7 1.0(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C10 N1 C24 C25 91.19(19) . . . . ?
C10 N1 C24 C29 -93.45(19) . . . . ?
C10 N1 C9 Cu1 -174.14(13) . . . . ?
C10 N1 C9 N2 1.2(3) . . . . ?
C10 C11 C12 O2 167.64(19) . . . . ?
C10 C11 C12 N2 -14.7(2) . . . . ?
C12 N2 C15 C20 95.80(19) . . . . ?
C12 N2 C15 C16 -87.4(2) . . . . ?
C12 N2 C9 Cu1 171.97(13) . . . . ?
C12 N2 C9 N1 -3.2(3) . . . . ?
C12 C11 C10 O1 -170.31(18) . . . . ?
C12 C11 C10 N1 13.0(2) . . . . ?
C28 C27 C26 C25 2.9(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C8 C3 C4 C5 -1.0(3) . . . . ?
C32 C29 C28 C27 -177.66(17) . . . . ?
C21 C20 C19 C18 179.33(17) . . . . ?
C30 C25 C26 C27 177.67(17) . . . . ?
C35 C35 C34 C33 -173.5(2) 3_767 . . . ?
C23 C16 C17 C18 -177.99(17) . . . . ?
C22 C18 C17 C16 177.00(17) . . . . ?
C14 C11 C10 O1 72.4(2) . . . . ?
C14 C11 C10 N1 -104.34(19) . . . . ?
C14 C11 C12 O2 -75.3(2) . . . . ?
C14 C11 C12 N2 102.35(19) . . . . ?
C13 C11 C10 O1 -46.7(3) . . . . ?
C13 C11 C10 N1 136.57(18) . . . . ?
C13 C11 C12 O2 44.2(3) . . . . ?
C13 C11 C12 N2 -138.19(18) . . . . ?
B3 C2 C1 Cu1 111.78(13) . . . . ?
B3 C2 C1 B6 -144.55(13) . . . . ?
B3 C2 C1 B5 -105.14(14) . . . . ?
B3 C2 C1 B4 -39.31(12) . . . . ?
B3 C2 C3 C4 -18.5(2) . . . . ?
B3 C2 C3 C8 162.57(16) . . . . ?
B3 C2 B7 B8 39.12(13) . . . . ?
B3 C2 B7 B11 141.29(14) . . . . ?
B3 C2 B7 B12 101.93(15) . . . . ?
B3 C2 B6 C1 33.32(12) . . . . ?
B3 C2 B6 B5 -3.81(17) . . . . ?
B3 C2 B6 B11 -105.66(15) . . . . ?
B3 C2 B6 B10 -66.59(16) . . . . ?
B3 C2 B11 B7 -37.24(13) . . . . ?
B3 C2 B11 B6 104.54(15) . . . . ?
B3 C2 B11 B10 65.44(17) . . . . ?
B3 C2 B11 B12 2.37(18) . . . . ?
B3 C1 B6 C2 -33.14(12) . . . . ?
B3 C1 B6 B5 103.91(14) . . . . ?
B3 C1 B6 B11 2.56(17) . . . . ?
B3 C1 B6 B10 65.03(16) . . . . ?
B3 C1 B5 B6 -104.21(14) . . . . ?
B3 C1 B5 B4 36.84(13) . . . . ?
B3 C1 B5 B10 -65.39(17) . . . . ?
B3 C1 B5 B9 -2.27(18) . . . . ?
B3 C1 B4 B8 -38.85(13) . . . . ?
B3 C1 B4 B5 -140.82(14) . . . . ?
B3 C1 B4 B9 -101.91(15) . . . . ?
B3 B7 B8 B4 37.06(13) . . . . ?
B3 B7 B8 B12 137.46(15) . . . . ?
B3 B7 B8 B9 100.35(15) . . . . ?
B3 B7 B11 C2 34.07(12) . . . . ?
B3 B7 B11 B6 0.37(18) . . . . ?
B3 B7 B11 B10 -62.91(17) . . . . ?
B3 B7 B11 B12 -100.76(15) . . . . ?
B3 B7 B12 B8 -37.86(13) . . . . ?
B3 B7 B12 B11 100.28(15) . . . . ?
B3 B7 B12 B10 62.96(18) . . . . ?
B3 B7 B12 B9 -0.48(19) . . . . ?
B3 B8 B4 C1 38.42(12) . . . . ?
B3 B8 B4 B5 100.70(15) . . . . ?
B3 B8 B4 B9 138.14(15) . . . . ?
B3 B8 B12 B7 38.08(13) . . . . ?
B3 B8 B12 B11 0.6(2) . . . . ?
B3 B8 B12 B10 -62.53(18) . . . . ?
B3 B8 B12 B9 -100.17(16) . . . . ?
B3 B8 B9 B5 -0.23(19) . . . . ?
B3 B8 B9 B4 -36.96(13) . . . . ?
B3 B8 B9 B10 63.01(18) . . . . ?
B3 B8 B9 B12 100.77(15) . . . . ?
B3 B4 B9 B8 37.58(13) . . . . ?
B3 B4 B9 B5 -100.78(15) . . . . ?
B3 B4 B9 B10 -63.70(18) . . . . ?
B3 B4 B9 B12 -0.20(19) . . . . ?
B7 C2 C1 Cu1 149.99(11) . . . . ?
B7 C2 C1 B3 38.21(13) . . . . ?
B7 C2 C1 B6 -106.34(14) . . . . ?
B7 C2 C1 B5 -66.93(16) . . . . ?
B7 C2 C1 B4 -1.11(17) . . . . ?
B7 C2 C3 C4 -92.4(2) . . . . ?
B7 C2 C3 C8 88.7(2) . . . . ?
B7 C2 B3 C1 -139.49(13) . . . . ?
B7 C2 B3 B8 -39.19(13) . . . . ?
B7 C2 B3 B4 -102.23(14) . . . . ?
B7 C2 B6 C1 102.14(14) . . . . ?
B7 C2 B6 B5 65.01(16) . . . . ?
B7 C2 B6 B11 -36.84(13) . . . . ?
B7 C2 B6 B10 2.23(18) . . . . ?
B7 C2 B11 B6 141.78(14) . . . . ?
B7 C2 B11 B10 102.68(15) . . . . ?
B7 C2 B11 B12 39.61(13) . . . . ?
B7 B3 B8 B4 -138.08(15) . . . . ?
B7 B3 B8 B12 -37.89(14) . . . . ?
B7 B3 B8 B9 -100.81(16) . . . . ?
B7 B3 B4 C1 -98.63(14) . . . . ?
B7 B3 B4 B8 37.49(13) . . . . ?
B7 B3 B4 B5 -63.85(17) . . . . ?
B7 B3 B4 B9 -0.10(18) . . . . ?
B7 B8 B4 C1 0.91(18) . . . . ?
B7 B8 B4 B3 -37.51(13) . . . . ?
B7 B8 B4 B5 63.19(17) . . . . ?
B7 B8 B4 B9 100.63(16) . . . . ?
B7 B8 B12 B11 -37.47(14) . . . . ?
B7 B8 B12 B10 -100.61(15) . . . . ?
B7 B8 B12 B9 -138.25(15) . . . . ?
B7 B8 B9 B5 -63.80(18) . . . . ?
B7 B8 B9 B4 -100.53(15) . . . . ?
B7 B8 B9 B10 -0.57(19) . . . . ?
B7 B8 B9 B12 37.20(13) . . . . ?
B7 B11 B10 B6 100.22(14) . . . . ?
B7 B11 B10 B5 62.56(18) . . . . ?
B7 B11 B10 B12 -37.63(13) . . . . ?
B7 B11 B10 B9 -0.58(18) . . . . ?
B7 B11 B12 B8 37.27(14) . . . . ?
B7 B11 B12 B10 138.09(14) . . . . ?
B7 B11 B12 B9 100.83(16) . . . . ?
B7 B12 B9 B8 -37.19(14) . . . . ?
B7 B12 B9 B5 62.95(19) . . . . ?
B7 B12 B9 B4 0.4(2) . . . . ?
B7 B12 B9 B10 100.72(15) . . . . ?
B8 B3 B7 C2 135.23(14) . . . . ?
B8 B3 B7 B11 101.12(15) . . . . ?
B8 B3 B7 B12 38.13(14) . . . . ?
B8 B3 B4 C1 -136.12(14) . . . . ?
B8 B3 B4 B5 -101.34(15) . . . . ?
B8 B3 B4 B9 -37.59(14) . . . . ?
B8 B7 B11 C2 97.22(14) . . . . ?
B8 B7 B11 B6 63.52(17) . . . . ?
B8 B7 B11 B10 0.23(18) . . . . ?
B8 B7 B11 B12 -37.61(13) . . . . ?
B8 B7 B12 B11 138.14(15) . . . . ?
B8 B7 B12 B10 100.83(16) . . . . ?
B8 B7 B12 B9 37.38(14) . . . . ?
B8 B4 B9 B5 -138.36(15) . . . . ?
B8 B4 B9 B10 -101.28(16) . . . . ?
B8 B4 B9 B12 -37.78(14) . . . . ?
B8 B12 B9 B5 100.13(15) . . . . ?
B8 B12 B9 B4 37.61(14) . . . . ?
B8 B12 B9 B10 137.91(14) . . . . ?
B6 C2 C1 Cu1 -103.67(13) . . . . ?
B6 C2 C1 B3 144.55(13) . . . . ?
B6 C2 C1 B5 39.41(13) . . . . ?
B6 C2 C1 B4 105.23(14) . . . . ?
B6 C2 C3 C4 119.65(17) . . . . ?
B6 C2 C3 C8 -59.2(2) . . . . ?
B6 C2 B3 C1 -33.47(12) . . . . ?
B6 C2 B3 B7 106.03(15) . . . . ?
B6 C2 B3 B8 66.84(17) . . . . ?
B6 C2 B3 B4 3.80(17) . . . . ?
B6 C2 B7 B3 -104.36(15) . . . . ?
B6 C2 B7 B8 -65.24(17) . . . . ?
B6 C2 B7 B11 36.93(13) . . . . ?
B6 C2 B7 B12 -2.42(18) . . . . ?
B6 C2 B11 B7 -141.78(14) . . . . ?
B6 C2 B11 B10 -39.10(13) . . . . ?
B6 C2 B11 B12 -102.16(15) . . . . ?
B6 C1 B3 C2 33.06(12) . . . . ?
B6 C1 B3 B7 -2.34(17) . . . . ?
B6 C1 B3 B8 -65.09(16) . . . . ?
B6 C1 B3 B4 -104.12(14) . . . . ?
B6 C1 B5 B4 141.05(14) . . . . ?
B6 C1 B5 B10 38.82(13) . . . . ?
B6 C1 B5 B9 101.94(15) . . . . ?
B6 C1 B4 B3 104.10(14) . . . . ?
B6 C1 B4 B8 65.25(17) . . . . ?
B6 C1 B4 B5 -36.72(13) . . . . ?
B6 C1 B4 B9 2.19(18) . . . . ?
B6 B5 B4 C1 34.78(12) . . . . ?
B6 B5 B4 B3 -0.05(18) . . . . ?
B6 B5 B4 B8 -63.80(17) . . . . ?
B6 B5 B4 B9 -101.23(15) . . . . ?
B6 B5 B10 B11 38.04(14) . . . . ?
B6 B5 B10 B12 100.95(15) . . . . ?
B6 B5 B10 B9 138.52(15) . . . . ?
B6 B5 B9 B8 64.13(18) . . . . ?
B6 B5 B9 B4 101.11(15) . . . . ?
B6 B5 B9 B10 -37.22(13) . . . . ?
B6 B5 B9 B12 0.69(19) . . . . ?
B6 B11 B10 B5 -37.67(13) . . . . ?
B6 B11 B10 B12 -137.85(15) . . . . ?
B6 B11 B10 B9 -100.80(15) . . . . ?
B6 B11 B12 B7 -100.47(14) . . . . ?
B6 B11 B12 B8 -63.20(18) . . . . ?
B6 B11 B12 B10 37.62(13) . . . . ?
B6 B11 B12 B9 0.36(19) . . . . ?
B6 B10 B12 B7 -0.32(19) . . . . ?
B6 B10 B12 B8 62.80(18) . . . . ?
B6 B10 B12 B11 -37.83(13) . . . . ?
B6 B10 B12 B9 100.49(15) . . . . ?
B6 B10 B9 B8 -63.05(18) . . . . ?
B6 B10 B9 B5 36.85(13) . . . . ?
B6 B10 B9 B4 0.1(2) . . . . ?
B6 B10 B9 B12 -100.78(15) . . . . ?
C31 C27 C26 C25 -174.99(18) . . . . ?
B5 C1 B3 C2 100.28(14) . . . . ?
B5 C1 B3 B7 64.88(16) . . . . ?
B5 C1 B3 B8 2.13(18) . . . . ?
B5 C1 B3 B4 -36.89(13) . . . . ?
B5 C1 B6 C2 -137.06(14) . . . . ?
B5 C1 B6 B11 -101.35(15) . . . . ?
B5 C1 B6 B10 -38.89(13) . . . . ?
B5 C1 B4 B3 140.82(14) . . . . ?
B5 C1 B4 B8 101.98(15) . . . . ?
B5 C1 B4 B9 38.92(13) . . . . ?
B5 B6 B11 C2 -97.23(14) . . . . ?
B5 B6 B11 B7 -63.45(16) . . . . ?
B5 B6 B11 B10 38.03(13) . . . . ?
B5 B6 B11 B12 0.06(18) . . . . ?
B5 B6 B10 B11 -137.53(15) . . . . ?
B5 B6 B10 B12 -100.04(16) . . . . ?
B5 B6 B10 B9 -36.97(14) . . . . ?
B5 B4 B9 B8 138.36(15) . . . . ?
B5 B4 B9 B10 37.08(14) . . . . ?
B5 B4 B9 B12 100.58(16) . . . . ?
B5 B10 B12 B7 -63.17(18) . . . . ?
B5 B10 B12 B8 -0.06(19) . . . . ?
B5 B10 B12 B11 -100.68(15) . . . . ?
B5 B10 B12 B9 37.64(13) . . . . ?
B5 B10 B9 B8 -99.90(15) . . . . ?
B5 B10 B9 B4 -36.78(13) . . . . ?
B5 B10 B9 B12 -137.63(14) . . . . ?
B4 C1 B3 C2 137.18(13) . . . . ?
B4 C1 B3 B7 101.78(14) . . . . ?
B4 C1 B3 B8 39.02(13) . . . . ?
B4 C1 B6 C2 -100.32(14) . . . . ?
B4 C1 B6 B5 36.74(13) . . . . ?
B4 C1 B6 B11 -64.61(16) . . . . ?
B4 C1 B6 B10 -2.15(18) . . . . ?
B4 C1 B5 B6 -141.05(14) . . . . ?
B4 C1 B5 B10 -102.23(16) . . . . ?
B4 C1 B5 B9 -39.11(13) . . . . ?
B4 B3 B7 C2 97.46(14) . . . . ?
B4 B3 B7 B8 -37.77(13) . . . . ?
B4 B3 B7 B11 63.36(17) . . . . ?
B4 B3 B7 B12 0.36(18) . . . . ?
B4 B3 B8 B7 138.08(15) . . . . ?
B4 B3 B8 B12 100.19(16) . . . . ?
B4 B3 B8 B9 37.27(14) . . . . ?
B4 B8 B12 B7 100.61(15) . . . . ?
B4 B8 B12 B11 63.13(18) . . . . ?
B4 B8 B12 B10 0.00(18) . . . . ?
B4 B8 B12 B9 -37.64(13) . . . . ?
B4 B8 B9 B5 36.73(13) . . . . ?
B4 B8 B9 B10 99.97(15) . . . . ?
B4 B8 B9 B12 137.73(15) . . . . ?
B4 B5 B10 B6 -100.85(15) . . . . ?
B4 B5 B10 B11 -62.81(18) . . . . ?
B4 B5 B10 B12 0.09(18) . . . . ?
B4 B5 B10 B9 37.67(14) . . . . ?
B4 B5 B9 B8 -36.98(14) . . . . ?
B4 B5 B9 B10 -138.33(15) . . . . ?
B4 B5 B9 B12 -100.42(16) . . . . ?
B11 C2 C1 Cu1 -142.43(12) . . . . ?
B11 C2 C1 B3 105.78(14) . . . . ?
B11 C2 C1 B6 -38.76(13) . . . . ?
B11 C2 C1 B5 0.65(17) . . . . ?
B11 C2 C1 B4 66.47(16) . . . . ?
B11 C2 C3 C4 -167.92(15) . . . . ?
B11 C2 C3 C8 13.2(2) . . . . ?
B11 C2 B3 C1 -102.31(14) . . . . ?
B11 C2 B3 B7 37.18(13) . . . . ?
B11 C2 B3 B8 -2.00(18) . . . . ?
B11 C2 B3 B4 -65.05(16) . . . . ?
B11 C2 B7 B3 -141.29(14) . . . . ?
B11 C2 B7 B8 -102.17(15) . . . . ?
B11 C2 B7 B12 -39.36(13) . . . . ?
B11 C2 B6 C1 138.98(13) . . . . ?
B11 C2 B6 B5 101.84(14) . . . . ?
B11 C2 B6 B10 39.07(13) . . . . ?
B11 B7 B8 B3 -100.14(14) . . . . ?
B11 B7 B8 B4 -63.08(17) . . . . ?
B11 B7 B8 B12 37.31(13) . . . . ?
B11 B7 B8 B9 0.21(18) . . . . ?
B11 B7 B12 B8 -138.14(15) . . . . ?
B11 B7 B12 B10 -37.32(14) . . . . ?
B11 B7 B12 B9 -100.76(16) . . . . ?
B11 B6 B5 C1 98.33(14) . . . . ?
B11 B6 B5 B4 63.69(17) . . . . ?
B11 B6 B5 B10 -37.76(13) . . . . ?
B11 B6 B5 B9 -0.47(18) . . . . ?
B11 B6 B10 B5 137.53(15) . . . . ?
B11 B6 B10 B12 37.50(14) . . . . ?
B11 B6 B10 B9 100.57(16) . . . . ?
B11 B10 B12 B7 37.51(13) . . . . ?
B11 B10 B12 B8 100.63(15) . . . . ?
B11 B10 B12 B9 138.32(14) . . . . ?
B11 B10 B9 B8 0.71(19) . . . . ?
B11 B10 B9 B5 100.61(15) . . . . ?
B11 B10 B9 B4 63.83(18) . . . . ?
B11 B10 B9 B12 -37.03(13) . . . . ?
B11 B12 B9 B8 -100.78(15) . . . . ?
B11 B12 B9 B5 -0.65(19) . . . . ?
B11 B12 B9 B4 -63.17(19) . . . . ?
B11 B12 B9 B10 37.12(13) . . . . ?
B10 B6 B5 C1 136.09(14) . . . . ?
B10 B6 B5 B4 101.45(16) . . . . ?
B10 B6 B5 B9 37.29(14) . . . . ?
B10 B6 B11 C2 -135.26(14) . . . . ?
B10 B6 B11 B7 -101.48(15) . . . . ?
B10 B6 B11 B12 -37.96(14) . . . . ?
B10 B5 B4 C1 98.49(15) . . . . ?
B10 B5 B4 B3 63.65(17) . . . . ?
B10 B5 B4 B8 -0.09(18) . . . . ?
B10 B5 B4 B9 -37.53(14) . . . . ?
B10 B5 B9 B8 101.35(16) . . . . ?
B10 B5 B9 B4 138.33(15) . . . . ?
B10 B5 B9 B12 37.91(14) . . . . ?
B10 B11 B12 B7 -138.09(14) . . . . ?
B10 B11 B12 B8 -100.82(16) . . . . ?
B10 B11 B12 B9 -37.26(14) . . . . ?
B10 B12 B9 B8 -137.91(14) . . . . ?
B10 B12 B9 B5 -37.77(14) . . . . ?
B10 B12 B9 B4 -100.30(16) . . . . ?
B12 B7 B8 B3 -137.46(15) . . . . ?
B12 B7 B8 B4 -100.39(16) . . . . ?
B12 B7 B8 B9 -37.11(14) . . . . ?
B12 B7 B11 C2 134.83(14) . . . . ?
B12 B7 B11 B6 101.13(15) . . . . ?
B12 B7 B11 B10 37.84(14) . . . . ?
B12 B8 B4 C1 -62.23(17) . . . . ?
B12 B8 B4 B3 -100.64(15) . . . . ?
B12 B8 B4 B5 0.06(18) . . . . ?
B12 B8 B4 B9 37.50(14) . . . . ?
B12 B8 B9 B5 -101.00(16) . . . . ?
B12 B8 B9 B4 -137.73(15) . . . . ?
B12 B8 B9 B10 -37.76(14) . . . . ?
B12 B11 B10 B6 137.85(15) . . . . ?
B12 B11 B10 B5 100.18(16) . . . . ?
B12 B11 B10 B9 37.05(14) . . . . ?
B12 B10 B9 B8 37.73(14) . . . . ?
B12 B10 B9 B5 137.63(14) . . . . ?
B12 B10 B9 B4 100.86(16) . . . . ?
B9 B8 B4 C1 -99.73(15) . . . . ?
B9 B8 B4 B3 -138.14(15) . . . . ?
B9 B8 B4 B5 -37.44(13) . . . . ?
B9 B8 B12 B7 138.25(15) . . . . ?
B9 B8 B12 B11 100.77(16) . . . . ?
B9 B8 B12 B10 37.64(14) . . . . ?
B9 B5 B4 C1 136.02(14) . . . . ?
B9 B5 B4 B3 101.18(15) . . . . ?
B9 B5 B4 B8 37.44(13) . . . . ?
B9 B5 B10 B6 -138.52(15) . . . . ?
B9 B5 B10 B11 -100.48(16) . . . . ?
B9 B5 B10 B12 -37.58(14) . . . . ?
B9 B10 B12 B7 -100.81(16) . . . . ?
B9 B10 B12 B8 -37.69(13) . . . . ?
B9 B10 B12 B11 -138.32(14) . . . . ?

_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 1.817
_oxdiff_exptl_absorpt_empirical_full_min 0.709


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

data_MesDACCuCarbiPr
_database_code_depnum_ccdc_archive 'CCDC 2280894'
loop_
_audit_author_name
_audit_author_address
'Alexander Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 B10 Cu N2 O2'
_chemical_formula_sum            'C29 H45 B10 Cu N2 O2'
_chemical_formula_weight         625.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2B10Cu1O2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.9247(2)
_cell_length_b                   26.7491(4)
_cell_length_c                   11.4847(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.260(2)
_cell_angle_gamma                90
_cell_volume                     3329.22(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11744
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8290
_cell_measurement_theta_min      3.5580
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27413
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.091
_diffrn_reflns_theta_min         3.533
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -63.00   1.00   11.00    --  -18.62-178.00-120.00   28
  2  ω    -75.00  -9.00   1.00   11.00    --  -18.62 -37.00   0.00   66
  3  ω    -11.00  20.00   1.00   11.00    --   20.34  77.00 -30.00   31
  4  ω    -47.00  77.00   1.00   11.00    --   20.34   0.00-120.00  124
  5  ω     -4.00  42.00   1.00   11.00    --   20.34  77.00   0.00   46
  6  ω     -7.00  40.00   1.00   11.00    --   20.34  77.00-120.00   47
  7  ω    -11.00  40.00   1.00   11.00    --   20.34  77.00 120.00   51
  8  ω     12.00  42.00   1.00   11.00    --   20.34 -57.00  60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0253876000
_diffrn_orient_matrix_UB_12      0.0244464000
_diffrn_orient_matrix_UB_13      0.0040326000
_diffrn_orient_matrix_UB_21      -0.0504130000
_diffrn_orient_matrix_UB_22      0.0088433000
_diffrn_orient_matrix_UB_23      -0.0395999000
_diffrn_orient_matrix_UB_31      -0.0331224000
_diffrn_orient_matrix_UB_32      0.0052553000
_diffrn_orient_matrix_UB_33      0.0478602000
_diffrn_oxdiff_digest_frames     
;
0123de8ab1bcb627e81def561992c3a2b100028f513
;
_diffrn_oxdiff_digest_hkl        
;
011bdf9832ced2b4cb0ca4d47cc335608f29f2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                6403
_reflns_number_total             7806
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.049
_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)+(0.0380P)²+2.3366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C16(H16), C23(H23)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C4(H4A,H4B,
 H4C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C19(H19A,
 H19B,H19C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C)
2.d Boron cage BH refined with riding coordinates:
 B6(H6), B11(H11), B12(H12), B7(H7), B9(H9), B10(H10), B5(H5), B8(H8), B3(H3A),
  B4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42696(2) 0.61510(2) 0.58689(2) 0.01533(7) Uani 1 1 d . . . . .
O1 O 0.04804(13) 0.54637(5) 0.74874(12) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.22785(14) 0.57109(6) 0.68554(13) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.41745(14) 0.55045(6) 1.00479(12) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.40906(14) 0.57644(6) 0.81520(13) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.34830(17) 0.58464(7) 0.70664(16) 0.0161(4) Uani 1 1 d . . . . .
C13 C 0.55634(18) 0.63996(8) 0.89814(15) 0.0186(4) Uani 1 1 d . . . . .
C21 C 0.16614(16) 0.58358(7) 0.56908(16) 0.0162(4) Uani 1 1 d . . . . .
C17 C 0.62923(18) 0.56580(7) 0.80148(16) 0.0176(4) Uani 1 1 d . . . . .
C12 C 0.53554(17) 0.59479(7) 0.83868(16) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.15852(18) 0.54973(7) 0.76960(17) 0.0186(4) Uani 1 1 d . . . . .
C22 C 0.13034(17) 0.63294(7) 0.54548(17) 0.0186(4) Uani 1 1 d . . . . .
C27 C 0.15177(16) 0.54608(7) 0.48427(16) 0.0167(4) Uani 1 1 d . . . . .
C20 C 0.60305(19) 0.51687(8) 0.73859(17) 0.0220(4) Uani 1 1 d . . . . .
H20A H 0.560111 0.494452 0.787401 0.033 Uiso 1 1 calc GR . . . .
H20B H 0.680929 0.501494 0.723499 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.551052 0.522803 0.663904 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.67789(19) 0.65656(8) 0.91980(16) 0.0207(4) Uani 1 1 d . . . . .
H14 H 0.695185 0.687016 0.961168 0.025 Uiso 1 1 calc R . . . .
C1 C 0.51546(17) 0.64364(7) 0.46893(16) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.07482(17) 0.60915(7) 0.34123(17) 0.0184(4) Uani 1 1 d . . . . .
C26 C 0.10535(17) 0.55997(7) 0.37009(17) 0.0187(4) Uani 1 1 d . . . . .
H26 H 0.094384 0.535109 0.310602 0.022 Uiso 1 1 calc R . . . .
C8 C 0.23270(18) 0.52947(7) 0.87992(17) 0.0194(4) Uani 1 1 d . . . . .
C16 C 0.74923(18) 0.58468(7) 0.82369(16) 0.0186(4) Uani 1 1 d . . . . .
H16 H 0.815123 0.566252 0.797939 0.022 Uiso 1 1 calc R . . . .
C2 C 0.60964(17) 0.69239(7) 0.50595(16) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.61163(18) 0.71072(8) 0.63392(17) 0.0214(4) Uani 1 1 d . . . . .
H3 H 0.618202 0.680247 0.684780 0.026 Uiso 1 1 calc R . . . .
C30 C 0.1857(2) 0.49254(7) 0.51282(18) 0.0236(4) Uani 1 1 d . . . . .
H30A H 0.275158 0.489912 0.534272 0.035 Uiso 1 1 calc GR . . . .
H30B H 0.160271 0.471533 0.444093 0.035 Uiso 1 1 calc GR . . . .
H30C H 0.143683 0.481316 0.578674 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.1385(2) 0.67229(8) 0.64010(19) 0.0265(5) Uani 1 1 d . . . . .
H28A H 0.091945 0.661286 0.703040 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.103694 0.703715 0.606839 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.225082 0.677435 0.671932 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.4946(2) 0.73799(8) 0.65709(18) 0.0264(5) Uani 1 1 d . . . . .
H4A H 0.485662 0.768691 0.610235 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.500053 0.746448 0.740607 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.422999 0.716359 0.635328 0.040 Uiso 1 1 calc GR . . . .
C29 C 0.0314(2) 0.62370(8) 0.21572(18) 0.0245(4) Uani 1 1 d . . . . .
H29A H 0.095598 0.643420 0.184651 0.037 Uiso 1 1 calc GR . . . .
H29B H -0.044141 0.643656 0.212904 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.014613 0.593476 0.168163 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.35892(18) 0.55276(7) 0.90963(17) 0.0192(4) Uani 1 1 d . . . . .
C15 C 0.77486(18) 0.62958(8) 0.88228(17) 0.0205(4) Uani 1 1 d . . . . .
C18 C 0.45203(19) 0.67020(8) 0.93682(18) 0.0238(4) Uani 1 1 d . . . . .
H18A H 0.388162 0.675318 0.869915 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.483484 0.702679 0.966610 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.416702 0.652226 0.999040 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.08551(18) 0.64496(8) 0.42973(17) 0.0209(4) Uani 1 1 d . . . . .
H23 H 0.061696 0.678439 0.410886 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2577(2) 0.47364(8) 0.8557(2) 0.0314(5) Uani 1 1 d . . . . .
H10A H 0.179009 0.456168 0.835467 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.302838 0.458457 0.926084 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.306927 0.470981 0.790372 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.90510(19) 0.64961(9) 0.90227(19) 0.0271(5) Uani 1 1 d . . . . .
H19A H 0.908874 0.681660 0.861545 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.961125 0.625727 0.871680 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.929802 0.654428 0.986552 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.1593(2) 0.53529(10) 0.98435(19) 0.0336(5) Uani 1 1 d . . . . .
H11A H 0.150436 0.570877 1.001759 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.203118 0.518434 1.053108 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.077438 0.520281 0.964965 0.050 Uiso 1 1 calc GR . . . .
B6 B 0.4783(2) 0.70131(8) 0.40814(19) 0.0176(4) Uani 1 1 d . . . . .
H6 H 0.396288 0.723388 0.427805 0.021 Uiso 1 1 calc R . . . .
B11 B 0.6211(2) 0.73044(9) 0.3886(2) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.633531 0.771948 0.395346 0.024 Uiso 1 1 calc R . . . .
B12 B 0.6928(2) 0.69317(9) 0.2871(2) 0.0216(5) Uani 1 1 d . . . . .
H12 H 0.752578 0.709994 0.225081 0.026 Uiso 1 1 calc R . . . .
B7 B 0.7422(2) 0.68851(9) 0.4397(2) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.834856 0.702360 0.479404 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7245(2) 0.74277(10) 0.6737(2) 0.0356(6) Uani 1 1 d . . . . .
H5A H 0.799511 0.723196 0.668867 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.722149 0.753552 0.754904 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.724391 0.772185 0.622776 0.053 Uiso 1 1 calc GR . . . .
B9 B 0.5942(2) 0.64152(9) 0.2458(2) 0.0208(5) Uani 1 1 d . . . . .
H9 H 0.589217 0.624184 0.156522 0.025 Uiso 1 1 calc R . . . .
B10 B 0.5295(2) 0.70145(9) 0.26785(19) 0.0201(5) Uani 1 1 d . . . . .
H10 H 0.481575 0.723888 0.193259 0.024 Uiso 1 1 calc R . . . .
B5 B 0.4622(2) 0.64683(9) 0.32126(18) 0.0184(4) Uani 1 1 d . . . . .
H5 H 0.369476 0.632755 0.282264 0.022 Uiso 1 1 calc R . . . .
B8 B 0.7257(2) 0.63348(9) 0.3536(2) 0.0199(4) Uani 1 1 d . . . . .
H8 H 0.807328 0.610669 0.335950 0.024 Uiso 1 1 calc R . . . .
B3 B 0.6733(2) 0.63451(8) 0.49322(19) 0.0171(4) Uani 1 1 d . . . . .
H3A H 0.719807 0.612640 0.569458 0.021 Uiso 1 1 calc R . . . .
B4 B 0.5824(2) 0.60558(8) 0.37423(19) 0.0176(4) Uani 1 1 d . . . . .
H4 H 0.568890 0.564080 0.370546 0.021 Uiso 1 1 calc R . . . .


_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
Cu1 C6 1.8954(18) . ?
Cu1 C1 1.9194(18) . ?
O1 C7 1.204(2) . ?
N1 C6 1.357(2) . ?
N1 C21 1.458(2) . ?
N1 C7 1.420(2) . ?
O2 C9 1.196(2) . ?
N2 C6 1.354(2) . ?
N2 C12 1.459(2) . ?
N2 C9 1.424(2) . ?
C13 C12 1.392(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.509(3) . ?
C21 C22 1.394(3) . ?
C21 C27 1.393(3) . ?
C17 C12 1.394(3) . ?
C17 C20 1.505(3) . ?
C17 C16 1.398(3) . ?
C7 C8 1.515(3) . ?
C22 C28 1.507(3) . ?
C22 C23 1.395(3) . ?
C27 C26 1.395(3) . ?
C27 C30 1.505(3) . ?
C14 C15 1.394(3) . ?
C1 C2 1.682(3) . ?
C1 B6 1.720(3) . ?
C1 B5 1.724(3) . ?
C1 B3 1.729(3) . ?
C1 B4 1.719(3) . ?
C24 C26 1.387(3) . ?
C24 C29 1.510(3) . ?
C24 C23 1.391(3) . ?
C8 C9 1.512(3) . ?
C8 C10 1.550(3) . ?
C8 C11 1.533(3) . ?
C16 C15 1.388(3) . ?
C2 C3 1.547(3) . ?
C2 B6 1.723(3) . ?
C2 B11 1.706(3) . ?
C2 B7 1.722(3) . ?
C2 B3 1.711(3) . ?
C3 C4 1.524(3) . ?
C3 C5 1.524(3) . ?
C15 C19 1.510(3) . ?
B6 B11 1.782(3) . ?
B6 B10 1.771(3) . ?
B6 B5 1.762(3) . ?
B11 B12 1.788(3) . ?
B11 B7 1.777(3) . ?
B11 B10 1.782(3) . ?
B12 B7 1.771(3) . ?
B12 B9 1.779(3) . ?
B12 B10 1.784(3) . ?
B12 B8 1.787(3) . ?
B7 B8 1.770(3) . ?
B7 B3 1.774(3) . ?
B9 B10 1.783(3) . ?
B9 B5 1.780(3) . ?
B9 B8 1.787(3) . ?
B9 B4 1.779(3) . ?
B10 B5 1.779(3) . ?
B5 B4 1.763(3) . ?
B8 B3 1.770(3) . ?
B8 B4 1.777(3) . ?
B3 B4 1.764(3) . ?

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
C6 Cu1 C1 176.51(8) . . ?
C6 N1 C21 115.34(15) . . ?
C6 N1 C7 125.07(16) . . ?
C7 N1 C21 119.42(15) . . ?
C6 N2 C12 117.28(15) . . ?
C6 N2 C9 125.60(16) . . ?
C9 N2 C12 117.09(15) . . ?
N1 C6 Cu1 120.24(13) . . ?
N2 C6 Cu1 121.54(13) . . ?
N2 C6 N1 118.21(16) . . ?
C12 C13 C14 117.20(18) . . ?
C12 C13 C18 121.79(18) . . ?
C14 C13 C18 121.00(18) . . ?
C22 C21 N1 118.77(17) . . ?
C27 C21 N1 118.31(17) . . ?
C27 C21 C22 122.82(17) . . ?
C12 C17 C20 121.93(17) . . ?
C12 C17 C16 116.81(18) . . ?
C16 C17 C20 121.25(18) . . ?
C13 C12 N2 118.34(17) . . ?
C13 C12 C17 123.55(18) . . ?
C17 C12 N2 118.11(17) . . ?
O1 C7 N1 120.15(18) . . ?
O1 C7 C8 123.81(17) . . ?
N1 C7 C8 115.94(16) . . ?
C21 C22 C28 122.11(18) . . ?
C21 C22 C23 117.36(18) . . ?
C23 C22 C28 120.52(18) . . ?
C21 C27 C26 117.44(18) . . ?
C21 C27 C30 122.01(17) . . ?
C26 C27 C30 120.56(17) . . ?
C13 C14 C15 121.63(19) . . ?
C2 C1 Cu1 118.46(12) . . ?
C2 C1 B6 60.84(12) . . ?
C2 C1 B5 109.26(14) . . ?
C2 C1 B3 60.20(12) . . ?
C2 C1 B4 108.88(14) . . ?
B6 C1 Cu1 121.95(12) . . ?
B6 C1 B5 61.55(12) . . ?
B6 C1 B3 111.79(14) . . ?
B5 C1 Cu1 125.21(13) . . ?
B5 C1 B3 111.79(14) . . ?
B3 C1 Cu1 114.27(12) . . ?
B4 C1 Cu1 120.23(13) . . ?
B4 C1 B6 111.81(14) . . ?
B4 C1 B5 61.61(12) . . ?
B4 C1 B3 61.52(12) . . ?
C26 C24 C29 120.63(18) . . ?
C26 C24 C23 118.89(18) . . ?
C23 C24 C29 120.49(18) . . ?
C24 C26 C27 121.67(18) . . ?
C7 C8 C10 106.41(16) . . ?
C7 C8 C11 109.91(17) . . ?
C9 C8 C7 114.67(16) . . ?
C9 C8 C10 105.15(16) . . ?
C9 C8 C11 109.51(17) . . ?
C11 C8 C10 111.07(18) . . ?
C15 C16 C17 121.89(18) . . ?
C1 C2 B6 60.68(12) . . ?
C1 C2 B11 111.49(14) . . ?
C1 C2 B7 111.29(15) . . ?
C1 C2 B3 61.27(12) . . ?
C3 C2 C1 114.87(15) . . ?
C3 C2 B6 119.09(15) . . ?
C3 C2 B11 124.59(16) . . ?
C3 C2 B7 121.84(16) . . ?
C3 C2 B3 114.26(15) . . ?
B11 C2 B6 62.64(12) . . ?
B11 C2 B7 62.44(12) . . ?
B11 C2 B3 113.66(15) . . ?
B7 C2 B6 113.41(15) . . ?
B3 C2 B6 112.55(15) . . ?
B3 C2 B7 62.23(12) . . ?
C4 C3 C2 113.97(16) . . ?
C5 C3 C2 112.13(17) . . ?
C5 C3 C4 110.06(18) . . ?
O2 C9 N2 120.41(18) . . ?
O2 C9 C8 123.49(17) . . ?
N2 C9 C8 116.04(16) . . ?
C14 C15 C19 120.49(19) . . ?
C16 C15 C14 118.89(18) . . ?
C16 C15 C19 120.60(19) . . ?
C24 C23 C22 121.66(18) . . ?
C1 B6 C2 58.48(11) . . ?
C1 B6 B11 106.14(15) . . ?
C1 B6 B10 106.61(15) . . ?
C1 B6 B5 59.33(12) . . ?
C2 B6 B11 58.20(12) . . ?
C2 B6 B10 105.14(15) . . ?
C2 B6 B5 105.66(15) . . ?
B10 B6 B11 60.21(13) . . ?
B5 B6 B11 108.47(16) . . ?
B5 B6 B10 60.47(13) . . ?
C2 B11 B6 59.16(12) . . ?
C2 B11 B12 105.31(15) . . ?
C2 B11 B7 59.23(12) . . ?
C2 B11 B10 105.38(15) . . ?
B6 B11 B12 107.49(16) . . ?
B7 B11 B6 108.01(16) . . ?
B7 B11 B12 59.58(13) . . ?
B7 B11 B10 107.67(16) . . ?
B10 B11 B6 59.57(12) . . ?
B10 B11 B12 59.95(13) . . ?
B7 B12 B11 59.88(13) . . ?
B7 B12 B9 107.92(15) . . ?
B7 B12 B10 107.83(15) . . ?
B7 B12 B8 59.65(13) . . ?
B9 B12 B11 107.86(15) . . ?
B9 B12 B10 60.07(13) . . ?
B9 B12 B8 60.15(13) . . ?
B10 B12 B11 59.85(13) . . ?
B10 B12 B8 107.94(16) . . ?
B8 B12 B11 107.51(15) . . ?
C2 B7 B11 58.34(12) . . ?
C2 B7 B12 105.37(15) . . ?
C2 B7 B8 105.39(15) . . ?
C2 B7 B3 58.59(12) . . ?
B12 B7 B11 60.54(13) . . ?
B12 B7 B3 108.11(16) . . ?
B8 B7 B11 108.78(16) . . ?
B8 B7 B12 60.61(13) . . ?
B8 B7 B3 59.92(13) . . ?
B3 B7 B11 107.33(15) . . ?
B12 B9 B10 60.10(13) . . ?
B12 B9 B5 107.96(16) . . ?
B12 B9 B8 60.14(13) . . ?
B12 B9 B4 107.65(16) . . ?
B10 B9 B8 107.96(16) . . ?
B5 B9 B10 59.90(13) . . ?
B5 B9 B8 107.56(15) . . ?
B4 B9 B10 107.22(15) . . ?
B4 B9 B5 59.39(12) . . ?
B4 B9 B8 59.78(12) . . ?
B6 B10 B11 60.22(12) . . ?
B6 B10 B12 108.21(16) . . ?
B6 B10 B9 107.69(15) . . ?
B6 B10 B5 59.53(12) . . ?
B11 B10 B12 60.20(13) . . ?
B11 B10 B9 107.94(16) . . ?
B9 B10 B12 59.83(13) . . ?
B5 B10 B11 107.74(15) . . ?
B5 B10 B12 107.78(16) . . ?
B5 B10 B9 59.95(13) . . ?
C1 B5 B6 59.13(12) . . ?
C1 B5 B9 106.38(15) . . ?
C1 B5 B10 106.09(15) . . ?
C1 B5 B4 59.05(12) . . ?
B6 B5 B9 108.22(16) . . ?
B6 B5 B10 60.00(12) . . ?
B6 B5 B4 107.78(15) . . ?
B10 B5 B9 60.15(13) . . ?
B4 B5 B9 60.30(12) . . ?
B4 B5 B10 108.13(16) . . ?
B12 B8 B9 59.71(13) . . ?
B7 B8 B12 59.74(13) . . ?
B7 B8 B9 107.64(16) . . ?
B7 B8 B3 60.16(13) . . ?
B7 B8 B4 107.68(15) . . ?
B3 B8 B12 107.61(16) . . ?
B3 B8 B9 107.61(15) . . ?
B3 B8 B4 59.63(12) . . ?
B4 B8 B12 107.41(16) . . ?
B4 B8 B9 59.91(12) . . ?
C1 B3 B7 106.67(15) . . ?
C1 B3 B8 106.62(15) . . ?
C1 B3 B4 58.95(12) . . ?
C2 B3 C1 58.54(11) . . ?
C2 B3 B7 59.18(12) . . ?
C2 B3 B8 105.84(15) . . ?
C2 B3 B4 105.54(15) . . ?
B8 B3 B7 59.92(13) . . ?
B4 B3 B7 108.09(15) . . ?
B4 B3 B8 60.39(13) . . ?
C1 B4 B9 106.62(15) . . ?
C1 B4 B5 59.34(12) . . ?
C1 B4 B8 106.74(15) . . ?
C1 B4 B3 59.53(12) . . ?
B5 B4 B9 60.32(12) . . ?
B5 B4 B8 108.74(16) . . ?
B5 B4 B3 108.35(16) . . ?
B8 B4 B9 60.32(13) . . ?
B3 B4 B9 108.21(16) . . ?
B3 B4 B8 59.98(13) . . ?

_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 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.800
_exptl_crystal_preparation       Luminescent
