#------------------------------------------------------------------------------
#$Date: 2026-05-27 00:51:34 +0200 (Wed 27 de May de 2026) $
#$Revision: 306096 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7721052
loop_
_publ_author_name
'Ahmad, Jalal'
'Atencio, Anyie P.'
'Ward, Jas S.'
'Engeser, Marianne'
'Rissanen, Kari'
'Angurell, Inmaculada'
'Rodriguez, Laura'
_publ_section_title
;
 Triphenylene Chromophore Enhances Emission in Au/Cu Heterometallic
 Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00964F
_journal_year                    2026
_chemical_formula_moiety         'C37 H25 Au N P'
_chemical_formula_sum            'C37 H25 Au N P'
_chemical_formula_weight         711.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-01-05 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                87.6190(10)
_cell_angle_beta                 88.5930(10)
_cell_angle_gamma                88.9210(10)
_cell_formula_units_Z            4
_cell_length_a                   11.38880(10)
_cell_length_b                   14.11400(10)
_cell_length_c                   18.04900(10)
_cell_measurement_reflns_used    40911
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.3500
_cell_measurement_theta_min      2.5440
_cell_volume                     2897.38(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 105.00   0.50    0.05    --   52.06-125.00  90.00  172
  2  ω     19.00 105.00   0.50    0.05    --   52.06-125.00   0.00  172
  3  ω     32.00  96.00   0.50    0.05    --  102.08-125.00 -90.00  128
  4  ω     61.00 106.00   0.50    0.05    --  102.08 -99.00-150.00   90
  5  ω     36.00 106.00   0.50    0.05    --  102.08 -99.00 -90.00  140
  6  ω     35.00  61.00   0.50    0.05    --  102.08 -99.00 -60.00   52
  7  ω     65.00  95.00   0.50    0.05    --  102.08 -99.00 -60.00   60
  8  ω     51.00 103.00   0.50    0.05    --  102.08 -99.00   0.00  104
  9  ω     77.00 105.00   0.50    0.05    --  102.08 -99.00  30.00   56
 10  ω     38.00 105.00   0.50    0.05    --  102.08 -99.00  90.00  134
 11  ω     49.00 104.00   0.50    0.05    --  102.08 -99.00 150.00  110
 12  ω     64.00  90.00   0.50    0.05    --  102.08 -99.00 120.00   52
 13  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00 -30.00  142
 14  ω     48.00  96.00   0.50    0.05    --  102.08 -99.00-180.00   96
 15  ω     35.00 104.00   0.50    0.05    --  102.08 -77.00   0.00  138
 16  ω     30.00  79.00   0.50    0.05    --  102.08 -57.00   0.00   98
 17  ω     26.00  62.00   0.50    0.05    --  102.08 -45.00 -67.00   72
 18  ω     37.00  62.00   0.50    0.05    --  102.08 -57.00 -90.00   50
 19  ω     28.00  53.00   0.50    0.05    --  102.08 -57.00-120.00   50
 20  ω     38.00  63.00   0.50    0.05    --  102.08 -57.00-180.00   50
 21  ω    -24.00  62.00   0.50    0.05    --   52.06 -45.00 -67.00  172
 22  ω     25.00  52.00   0.50    0.05    --  102.08 -38.00  90.00   54
 23  ω     70.00 104.00   0.50    0.05    --  102.08  19.00 150.00   68
 24  ω     79.00 110.00   0.50    0.05    --  102.08  77.00  90.00   62
 25  ω     88.00 176.00   0.50    0.05    --  102.08  45.00  82.00  176
 26  ω     38.00 129.00   0.50    0.05    --   52.06  45.00  82.00  182
 27  ω    102.00 159.00   0.50    0.05    --  102.08  38.00-120.00  114
 28  ω     89.00 135.00   0.50    0.05    --  102.08  38.00-150.00   92
 29  ω     82.00 107.00   0.50    0.05    --  102.08  77.00-180.00   50
 30  ω     89.00 123.00   0.50    0.05    --  102.08  38.00-180.00   68
 31  ω     65.00 170.00   0.50    0.05    --  102.08  19.00  30.00  210
 32  ω     94.00 173.00   0.50    0.05    --  102.08  38.00  60.00  158
 33  ω    112.00 176.00   0.50    0.05    --  102.08  19.00 150.00  128
 34  ω     -4.00  25.00   0.50    0.05    --  -51.81  19.00-180.00   58
 35  ω    -53.00 -14.00   0.50    0.05    --  -87.66  57.00 -90.00   78
 36  ω     -4.00  25.00   0.50    0.05    --  -51.81  19.00 -30.00   58
 37  ω    -37.00  25.00   0.50    0.05    --  -51.81  45.00  82.00  124
 38  ω    -37.00 -11.00   0.50    0.05    --  -87.66  45.00  82.00   52
 39  ω    -54.00 -13.00   0.50    0.05    --  -87.66  57.00 120.00   82
 40  ω   -112.00 -17.00   0.50    0.05    --  -87.66 125.00  90.00  190
 41  ω   -164.00 -73.00   0.50    0.05    --  -87.66 -45.00 -67.00  182
 42  ω   -128.00 -37.00   0.50    0.05    --  -51.81 -45.00 -67.00  182
 43  ω   -128.00 -37.00   0.50    0.05    --  -51.81 -45.00 -67.00  182
 44  ω   -153.00 -88.00   0.50    0.05    --  -87.66 -99.00  60.00  130
 45  ω   -158.00 -74.00   0.50    0.05    --  -87.66-125.00 150.00  168
 46  ω   -158.00 -74.00   0.50    0.05    --  -87.66-125.00  90.00  168
 47  ω   -158.00 -74.00   0.50    0.05    --  -87.66-125.00  90.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003806000
_diffrn_orient_matrix_UB_12      -0.0883011000
_diffrn_orient_matrix_UB_13      -0.0473752000
_diffrn_orient_matrix_UB_21      0.1350988000
_diffrn_orient_matrix_UB_22      0.0015798000
_diffrn_orient_matrix_UB_23      -0.0063330000
_diffrn_orient_matrix_UB_31      0.0079379000
_diffrn_orient_matrix_UB_32      -0.0643335000
_diffrn_orient_matrix_UB_33      0.0708351000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.478
_diffrn_reflns_theta_min         2.451
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.257
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/diethyl ether'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0232
_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)+(0.0340P)²+2.9097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11091
_reflns_number_total             11833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00964f2.cif
_cod_data_source_block           Au_L_PPyPh2
_cod_original_cell_volume        2897.39(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7721052
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.578
_shelx_estimated_absorpt_t_min   0.211
_diffrn_oxdiff_digest_frames
;
01bde3db6760670c9fb9c9ed921114231105322969f
;
_diffrn_oxdiff_digest_hkl
;
01f5a5a5e3e7fa63c5b7108cfb497fecdb8d80
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C91A \\sim C92A \\sim C93A \\sim C94A \\sim C95A \\sim C96A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Sof(C95A)=Sof(H95A)=Sof(C96A)=Sof(H96A)=Sof(C91A)=Sof(C92A)=Sof(H92A)=
 Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(H94A)=1-FVAR(1)
 Sof(C91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=
 Sof(H95)=Sof(C96)=Sof(H96)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
  C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C73(H73), C74(H74),
 C75(H75), C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92),
  C93(H93), C94(H94), C95(H95), C95A(H95A), C96A(H96A), C92A(H92A), C93A(H93A),
 C94A(H94A), C96(H96)
4.b Fitted hexagon refined as free rotating group:
 C95A(C96A,C91A,C92A,C93A,C94A)
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.957
_oxdiff_exptl_absorpt_empirical_full_min 0.638
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.29045(2) 0.06659(2) 0.53158(2) 0.01896(4) Uani 1 1 d . . . . .
Au2 Au 0.41974(2) 0.53368(2) 0.22040(2) 0.02325(4) Uani 1 1 d . . . . .
P1 P 0.32410(6) 0.04202(5) 0.40939(3) 0.01810(13) Uani 1 1 d . . . . .
P2 P 0.24289(6) 0.53709(5) 0.16393(4) 0.02345(14) Uani 1 1 d . . . . .
N22 N 0.3981(2) -0.10225(19) 0.32054(14) 0.0302(5) Uani 1 1 d . . . . .
N72 N 0.0305(2) 0.4513(2) 0.18245(16) 0.0373(6) Uani 1 1 d . . . . .
C1 C 0.2710(2) 0.0906(2) 0.63953(15) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.2764(2) 0.1070(2) 0.70424(15) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.2936(2) 0.1243(2) 0.78145(14) 0.0228(5) Uani 1 1 d . . . . .
C4 C 0.3107(2) 0.2164(2) 0.80490(15) 0.0257(6) Uani 1 1 d . . . . .
H4 H 0.3075 0.2687 0.7701 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3321(3) 0.2311(2) 0.87822(15) 0.0261(6) Uani 1 1 d . . . . .
H5 H 0.3441 0.2939 0.8931 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3367(2) 0.1555(2) 0.93194(15) 0.0235(5) Uani 1 1 d . . . . .
C7 C 0.3609(2) 0.1720(2) 1.00966(15) 0.0253(6) Uani 1 1 d . . . . .
C8 C 0.3725(3) 0.2637(2) 1.03513(17) 0.0316(6) Uani 1 1 d . . . . .
H8 H 0.3645 0.3166 1.0012 0.038 Uiso 1 1 calc R . . . .
C9 C 0.3952(3) 0.2787(3) 1.10840(17) 0.0363(7) Uani 1 1 d . . . . .
H9 H 0.4007 0.3414 1.1250 0.044 Uiso 1 1 calc R . . . .
C10 C 0.4100(3) 0.2017(3) 1.15780(18) 0.0421(8) Uani 1 1 d . . . . .
H10 H 0.4269 0.2116 1.2081 0.051 Uiso 1 1 calc R . . . .
C11 C 0.4002(3) 0.1116(3) 1.13414(17) 0.0406(8) Uani 1 1 d . . . . .
H11 H 0.4126 0.0595 1.1683 0.049 Uiso 1 1 calc R . . . .
C12 C 0.3724(3) 0.0937(2) 1.06048(16) 0.0284(6) Uani 1 1 d . . . . .
C13 C 0.3541(3) -0.0029(2) 1.03677(16) 0.0277(6) Uani 1 1 d . . . . .
C14 C 0.3611(3) -0.0823(2) 1.08731(17) 0.0358(7) Uani 1 1 d . . . . .
H14 H 0.3789 -0.0730 1.1376 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3424(3) -0.1719(3) 1.06484(19) 0.0401(8) Uani 1 1 d . . . . .
H15 H 0.3478 -0.2241 1.0996 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3157(3) -0.1873(2) 0.9920(2) 0.0429(8) Uani 1 1 d . . . . .
H16 H 0.3019 -0.2497 0.9768 0.051 Uiso 1 1 calc R . . . .
C17 C 0.3095(3) -0.1114(2) 0.94174(18) 0.0366(7) Uani 1 1 d . . . . .
H17 H 0.2922 -0.1225 0.8916 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3278(2) -0.0180(2) 0.96247(16) 0.0256(6) Uani 1 1 d . . . . .
C19 C 0.3207(2) 0.0625(2) 0.90863(15) 0.0233(5) Uani 1 1 d . . . . .
C20 C 0.2991(2) 0.0490(2) 0.83344(15) 0.0246(6) Uani 1 1 d . . . . .
H20 H 0.2879 -0.0135 0.8177 0.029 Uiso 1 1 calc R . . . .
C21 C 0.3867(2) -0.07517(18) 0.39221(14) 0.0189(5) Uani 1 1 d . . . . .
C23 C 0.4454(3) -0.1904(2) 0.30947(17) 0.0327(7) Uani 1 1 d . . . . .
H23 H 0.4542 -0.2106 0.2601 0.039 Uiso 1 1 calc R . . . .
C24 C 0.4809(3) -0.2515(2) 0.36675(19) 0.0316(7) Uani 1 1 d . . . . .
H24 H 0.5137 -0.3121 0.3566 0.038 Uiso 1 1 calc R . . . .
C25 C 0.4680(3) -0.2234(2) 0.43880(18) 0.0291(6) Uani 1 1 d . . . . .
H25 H 0.4910 -0.2648 0.4789 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4210(2) -0.13389(19) 0.45213(15) 0.0228(5) Uani 1 1 d . . . . .
H26 H 0.4125 -0.1130 0.5014 0.027 Uiso 1 1 calc R . . . .
C31 C 0.4274(2) 0.12676(18) 0.36736(14) 0.0194(5) Uani 1 1 d . . . . .
C32 C 0.4000(3) 0.22317(19) 0.37258(15) 0.0239(5) Uani 1 1 d . . . . .
H32 H 0.3272 0.2425 0.3944 0.029 Uiso 1 1 calc R . . . .
C33 C 0.4792(3) 0.2907(2) 0.34596(16) 0.0288(6) Uani 1 1 d . . . . .
H33 H 0.4600 0.3562 0.3490 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5862(3) 0.2628(2) 0.31492(17) 0.0304(6) Uani 1 1 d . . . . .
H34 H 0.6401 0.3092 0.2965 0.036 Uiso 1 1 calc R . . . .
C35 C 0.6146(3) 0.1674(2) 0.31076(17) 0.0289(6) Uani 1 1 d . . . . .
H35 H 0.6885 0.1485 0.2903 0.035 Uiso 1 1 calc R . . . .
C36 C 0.5351(2) 0.0989(2) 0.33644(15) 0.0239(5) Uani 1 1 d . . . . .
H36 H 0.5544 0.0335 0.3328 0.029 Uiso 1 1 calc R . . . .
C41 C 0.1926(2) 0.05267(19) 0.35351(16) 0.0226(5) Uani 1 1 d . . . . .
C42 C 0.0828(3) 0.0609(2) 0.38807(18) 0.0290(6) Uani 1 1 d . . . . .
H42 H 0.0761 0.0649 0.4404 0.035 Uiso 1 1 calc R . . . .
C43 C -0.0174(3) 0.0634(2) 0.3455(2) 0.0406(8) Uani 1 1 d . . . . .
H43 H -0.0931 0.0681 0.3685 0.049 Uiso 1 1 calc R . . . .
C44 C -0.0056(3) 0.0588(2) 0.2697(2) 0.0473(10) Uani 1 1 d . . . . .
H44 H -0.0734 0.0594 0.2401 0.057 Uiso 1 1 calc R . . . .
C45 C 0.1047(4) 0.0535(3) 0.2367(2) 0.0459(9) Uani 1 1 d . . . . .
H45 H 0.1117 0.0523 0.1842 0.055 Uiso 1 1 calc R . . . .
C46 C 0.2049(3) 0.0498(2) 0.27802(16) 0.0277(6) Uani 1 1 d . . . . .
H46 H 0.2804 0.0455 0.2548 0.033 Uiso 1 1 calc R . . . .
C51 C 0.5742(2) 0.5280(2) 0.27106(16) 0.0238(6) Uani 1 1 d . . . . .
C52 C 0.6670(2) 0.52120(19) 0.30085(15) 0.0227(5) Uani 1 1 d . . . . .
C53 C 0.7809(2) 0.50987(19) 0.33366(15) 0.0216(5) Uani 1 1 d . . . . .
C54 C 0.8696(2) 0.5761(2) 0.31675(16) 0.0257(6) Uani 1 1 d . . . . .
H54 H 0.8538 0.6296 0.2847 0.031 Uiso 1 1 calc R . . . .
C55 C 0.9788(2) 0.56348(19) 0.34644(15) 0.0237(5) Uani 1 1 d . . . . .
H55 H 1.0370 0.6095 0.3350 0.028 Uiso 1 1 calc R . . . .
C56 C 1.0074(2) 0.48449(19) 0.39346(14) 0.0200(5) Uani 1 1 d . . . . .
C57 C 1.1249(2) 0.47087(19) 0.42324(15) 0.0207(5) Uani 1 1 d . . . . .
C58 C 1.2164(2) 0.5337(2) 0.40455(16) 0.0266(6) Uani 1 1 d . . . . .
H58 H 1.2014 0.5866 0.3716 0.032 Uiso 1 1 calc R . . . .
C59 C 1.3269(3) 0.5206(2) 0.43276(17) 0.0293(6) Uani 1 1 d . . . . .
H59 H 1.3871 0.5642 0.4194 0.035 Uiso 1 1 calc R . . . .
C60 C 1.3505(2) 0.4436(2) 0.48080(17) 0.0282(6) Uani 1 1 d . . . . .
H60 H 1.4270 0.4340 0.5000 0.034 Uiso 1 1 calc R . . . .
C61 C 1.2626(2) 0.3811(2) 0.50045(16) 0.0248(6) Uani 1 1 d . . . . .
H61 H 1.2789 0.3291 0.5339 0.030 Uiso 1 1 calc R . . . .
C62 C 1.1494(2) 0.39266(18) 0.47216(14) 0.0195(5) Uani 1 1 d . . . . .
C63 C 1.0562(2) 0.32486(18) 0.49227(15) 0.0197(5) Uani 1 1 d . . . . .
C64 C 1.0775(3) 0.2490(2) 0.54349(16) 0.0255(6) Uani 1 1 d . . . . .
H64 H 1.1518 0.2430 0.5661 0.031 Uiso 1 1 calc R . . . .
C65 C 0.9922(3) 0.1830(2) 0.56149(18) 0.0311(6) Uani 1 1 d . . . . .
H65 H 1.0077 0.1321 0.5961 0.037 Uiso 1 1 calc R . . . .
C66 C 0.8833(3) 0.1920(2) 0.5283(2) 0.0382(8) Uani 1 1 d . . . . .
H66 H 0.8249 0.1461 0.5396 0.046 Uiso 1 1 calc R . . . .
C67 C 0.8594(3) 0.2668(2) 0.47929(19) 0.0326(7) Uani 1 1 d . . . . .
H67 H 0.7843 0.2721 0.4576 0.039 Uiso 1 1 calc R . . . .
C68 C 0.9444(2) 0.33582(18) 0.46063(15) 0.0206(5) Uani 1 1 d . . . . .
C69 C 0.9186(2) 0.41816(18) 0.41106(14) 0.0194(5) Uani 1 1 d . . . . .
C70 C 0.8067(2) 0.43311(19) 0.38120(15) 0.0207(5) Uani 1 1 d . . . . .
H70 H 0.7467 0.3891 0.3940 0.025 Uiso 1 1 calc R . . . .
C71 C 0.1444(2) 0.4452(2) 0.20112(15) 0.0242(6) Uani 1 1 d . . . . .
C73 C -0.0434(3) 0.3842(2) 0.2108(2) 0.0364(7) Uani 1 1 d . . . . .
H73 H -0.1240 0.3882 0.1984 0.044 Uiso 1 1 calc R . . . .
C74 C -0.0054(3) 0.3094(2) 0.25752(18) 0.0342(7) Uani 1 1 d . . . . .
H74 H -0.0590 0.2632 0.2766 0.041 Uiso 1 1 calc R . . . .
C75 C 0.1115(3) 0.3036(2) 0.27552(18) 0.0324(7) Uani 1 1 d . . . . .
H75 H 0.1394 0.2531 0.3071 0.039 Uiso 1 1 calc R . . . .
C76 C 0.1883(3) 0.3722(2) 0.24718(16) 0.0279(6) Uani 1 1 d . . . . .
H76 H 0.2691 0.3692 0.2590 0.033 Uiso 1 1 calc R . . . .
C81 C 0.1612(2) 0.6477(2) 0.17617(16) 0.0247(6) Uani 1 1 d . . . . .
C82 C 0.0649(3) 0.6703(2) 0.1340(2) 0.0368(7) Uani 1 1 d . . . . .
H82 H 0.0432 0.6302 0.0958 0.044 Uiso 1 1 calc R . . . .
C83 C 0.0009(3) 0.7509(3) 0.1473(3) 0.0485(9) Uani 1 1 d . . . . .
H83 H -0.0646 0.7672 0.1175 0.058 Uiso 1 1 calc R . . . .
C84 C 0.0299(3) 0.8090(2) 0.2037(2) 0.0429(8) Uani 1 1 d . . . . .
H84 H -0.0172 0.8634 0.2139 0.051 Uiso 1 1 calc R . . . .
C85 C 0.1275(3) 0.7875(2) 0.2449(2) 0.0369(7) Uani 1 1 d . . . . .
H85 H 0.1497 0.8284 0.2825 0.044 Uiso 1 1 calc R . . . .
C86 C 0.1935(3) 0.7063(2) 0.23158(17) 0.0277(6) Uani 1 1 d . . . . .
H86 H 0.2605 0.6909 0.2603 0.033 Uiso 1 1 calc R . . . .
C91 C 0.2599(14) 0.5263(11) 0.0636(6) 0.022(3) Uani 0.51(4) 1 d . U P A 1
C92 C 0.3654(13) 0.5494(10) 0.0290(8) 0.022(2) Uani 0.51(4) 1 d . U P A 1
H92 H 0.4286 0.5708 0.0571 0.026 Uiso 0.51(4) 1 calc R . P A 1
C93 C 0.3785(14) 0.5411(10) -0.0476(8) 0.028(2) Uani 0.51(4) 1 d . U P A 1
H93 H 0.4506 0.5580 -0.0719 0.033 Uiso 0.51(4) 1 calc R . P A 1
C94 C 0.2897(16) 0.5093(11) -0.0877(6) 0.029(3) Uani 0.51(4) 1 d . U P A 1
H94 H 0.2996 0.5026 -0.1396 0.035 Uiso 0.51(4) 1 calc R . P A 1
C95 C 0.1847(12) 0.4867(16) -0.0525(7) 0.035(3) Uani 0.51(4) 1 d . U P A 1
H95 H 0.1220 0.4651 -0.0808 0.042 Uiso 0.51(4) 1 calc R . P A 1
C95A C 0.1754(11) 0.4526(15) -0.0477(7) 0.035(3) Uani 0.49(4) 1 d . U P A 2
H95A H 0.1205 0.4155 -0.0720 0.042 Uiso 0.49(4) 1 calc R . P A 2
C96A C 0.1652(10) 0.4630(14) 0.0285(7) 0.031(3) Uani 0.49(4) 1 d G U P A 2
H96A H 0.1035 0.4329 0.0562 0.037 Uiso 0.49(4) 1 calc R . P A 2
C91A C 0.2455(13) 0.5174(9) 0.0640(5) 0.027(4) Uani 0.49(4) 1 d G U P A 2
C92A C 0.3359(17) 0.5614(8) 0.0234(8) 0.028(3) Uani 0.49(4) 1 d G U P A 2
H92A H 0.3907 0.5986 0.0477 0.034 Uiso 0.49(4) 1 calc R . P A 2
C93A C 0.3460(19) 0.5511(8) -0.0528(8) 0.039(4) Uani 0.49(4) 1 d G U P A 2
H93A H 0.4077 0.5812 -0.0805 0.047 Uiso 0.49(4) 1 calc R . P A 2
C94A C 0.2657(16) 0.4967(11) -0.0883(6) 0.040(4) Uani 0.49(4) 1 d G U P A 2
H94A H 0.2726 0.4896 -0.1403 0.049 Uiso 0.49(4) 1 calc R . P A 2
C96 C 0.1690(10) 0.4948(16) 0.0228(7) 0.031(3) Uani 0.51(4) 1 d . U P A 1
H96 H 0.0962 0.4787 0.0463 0.037 Uiso 0.51(4) 1 calc R . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 0 0.0279
7 0 0 0.0279
0 5 -9 0.0820
0 -5 9 0.0820
1 9 -1 0.0995
-1 -9 0 0.1065
1 0 12 0.0334
-1 0 -12 0.0354
1 8 7 0.0989
-6 -6 0 0.0676
-4 -4 8 0.0649
-1 0 12 0.0340
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
C1 Au1 P1 176.50(8) . . ?
C51 Au2 P2 178.77(8) . . ?
C21 P1 Au1 113.17(9) . . ?
C21 P1 C41 105.55(12) . . ?
C31 P1 Au1 111.87(9) . . ?
C31 P1 C21 105.90(12) . . ?
C31 P1 C41 105.76(12) . . ?
C41 P1 Au1 113.93(9) . . ?
C71 P2 Au2 112.77(9) . . ?
C71 P2 C91 109.0(5) . . ?
C71 P2 C91A 102.7(5) . . ?
C81 P2 Au2 112.84(10) . . ?
C81 P2 C71 104.52(12) . . ?
C81 P2 C91 105.4(5) . . ?
C81 P2 C91A 106.2(4) . . ?
C91 P2 Au2 111.7(5) . . ?
C91A P2 Au2 116.6(5) . . ?
C23 N22 C21 117.1(3) . . ?
C71 N72 C73 118.2(3) . . ?
C2 C1 Au1 170.6(2) . . ?
C1 C2 C3 175.0(3) . . ?
C4 C3 C2 120.9(2) . . ?
C20 C3 C2 120.2(3) . . ?
C20 C3 C4 118.8(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 121.4(3) . . ?
C19 C6 C5 118.3(3) . . ?
C19 C6 C7 120.3(3) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 C12 119.0(3) . . ?
C12 C7 C6 119.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C13 120.4(3) . . ?
C11 C12 C7 118.1(3) . . ?
C11 C12 C13 121.5(3) . . ?
C14 C13 C12 121.5(3) . . ?
C18 C13 C12 119.8(3) . . ?
C18 C13 C14 118.6(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(3) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C19 120.1(3) . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C19 121.6(3) . . ?
C6 C19 C18 119.9(3) . . ?
C20 C19 C6 118.9(3) . . ?
C20 C19 C18 121.2(3) . . ?
C3 C20 C19 122.0(3) . . ?
C3 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N22 C21 P1 118.4(2) . . ?
N22 C21 C26 122.3(3) . . ?
C26 C21 P1 119.3(2) . . ?
N22 C23 H23 118.4 . . ?
N22 C23 C24 123.1(3) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
C32 C31 P1 117.7(2) . . ?
C36 C31 P1 122.5(2) . . ?
C36 C31 C32 119.6(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.8(3) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C42 C41 P1 119.8(2) . . ?
C46 C41 P1 118.7(2) . . ?
C46 C41 C42 121.5(3) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C45 118.2(3) . . ?
C41 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C52 C51 Au2 177.7(3) . . ?
C51 C52 C53 177.0(3) . . ?
C54 C53 C52 120.5(2) . . ?
C70 C53 C52 121.2(2) . . ?
C70 C53 C54 118.3(2) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 118.9 . . ?
C54 C55 C56 122.2(2) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C57 121.6(2) . . ?
C55 C56 C69 117.9(2) . . ?
C69 C56 C57 120.6(2) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 C62 118.1(2) . . ?
C62 C57 C56 120.0(2) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.7(3) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(3) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.5(3) . . ?
C62 C61 H61 119.3 . . ?
C57 C62 C63 119.6(2) . . ?
C61 C62 C57 119.1(2) . . ?
C61 C62 C63 121.3(2) . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 C68 119.4(2) . . ?
C68 C63 C62 120.2(2) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.2(3) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.3(3) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.2(3) . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C69 120.0(2) . . ?
C67 C68 C63 118.1(2) . . ?
C67 C68 C69 121.8(2) . . ?
C56 C69 C68 119.5(2) . . ?
C70 C69 C56 119.1(2) . . ?
C70 C69 C68 121.3(2) . . ?
C53 C70 C69 122.2(2) . . ?
C53 C70 H70 118.9 . . ?
C69 C70 H70 118.9 . . ?
N72 C71 P2 117.9(2) . . ?
N72 C71 C76 122.4(3) . . ?
C76 C71 P2 119.7(2) . . ?
N72 C73 H73 118.9 . . ?
N72 C73 C74 122.3(3) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.8(3) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.7(3) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 H76 120.7 . . ?
C75 C76 C71 118.6(3) . . ?
C75 C76 H76 120.7 . . ?
C82 C81 P2 120.6(2) . . ?
C82 C81 C86 120.4(3) . . ?
C86 C81 P2 118.9(2) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.5(3) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 119.5 . . ?
C82 C83 C84 121.0(3) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.6(3) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 119.9(3) . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.2 . . ?
C85 C86 C81 119.6(3) . . ?
C85 C86 H86 120.2 . . ?
C92 C91 P2 119.3(10) . . ?
C96 C91 P2 120.7(10) . . ?
C96 C91 C92 120.0(7) . . ?
C91 C92 H92 120.3 . . ?
C91 C92 C93 119.3(8) . . ?
C93 C92 H92 120.3 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.7(8) . . ?
C94 C93 H93 119.7 . . ?
C93 C94 H94 120.3 . . ?
C93 C94 C95 119.4(7) . . ?
C95 C94 H94 120.3 . . ?
C94 C95 H95 119.4 . . ?
C96 C95 C94 121.2(8) . . ?
C96 C95 H95 119.4 . . ?
C96A C95A H95A 120.0 . . ?
C96A C95A C94A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C95A C96A C91A 120.0 . . ?
C91A C96A H96A 120.0 . . ?
C96A C91A P2 124.7(7) . . ?
C92A C91A P2 115.3(7) . . ?
C92A C91A C96A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A C91A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C91 C96 H96 120.3 . . ?
C95 C96 C91 119.4(8) . . ?
C95 C96 H96 120.3 . . ?
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 P1 2.2688(6) . ?
Au1 C1 1.998(3) . ?
Au2 P2 2.2784(7) . ?
Au2 C51 2.001(3) . ?
P1 C21 1.824(3) . ?
P1 C31 1.823(3) . ?
P1 C41 1.827(3) . ?
P2 C71 1.827(3) . ?
P2 C81 1.821(3) . ?
P2 C91 1.828(11) . ?
P2 C91A 1.836(10) . ?
N22 C21 1.366(4) . ?
N22 C23 1.366(4) . ?
N72 C71 1.349(4) . ?
N72 C73 1.356(4) . ?
C1 C2 1.203(4) . ?
C2 C3 1.444(4) . ?
C3 C4 1.402(4) . ?
C3 C20 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(4) . ?
C6 C7 1.465(4) . ?
C6 C19 1.411(4) . ?
C7 C8 1.401(4) . ?
C7 C12 1.412(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(4) . ?
C12 C13 1.465(4) . ?
C13 C14 1.418(4) . ?
C13 C18 1.407(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(4) . ?
C18 C19 1.467(4) . ?
C19 C20 1.407(4) . ?
C20 H20 0.9500 . ?
C21 C26 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(4) . ?
C26 H26 0.9500 . ?
C31 C32 1.397(4) . ?
C31 C36 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(4) . ?
C36 H36 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C46 1.368(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(5) . ?
C46 H46 0.9500 . ?
C51 C52 1.198(4) . ?
C52 C53 1.442(4) . ?
C53 C54 1.409(4) . ?
C53 C70 1.385(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.411(4) . ?
C56 C57 1.461(4) . ?
C56 C69 1.413(3) . ?
C57 C58 1.407(4) . ?
C57 C62 1.413(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.402(4) . ?
C62 C63 1.471(3) . ?
C63 C64 1.407(4) . ?
C63 C68 1.412(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.411(4) . ?
C68 C69 1.467(4) . ?
C69 C70 1.405(4) . ?
C70 H70 0.9500 . ?
C71 C76 1.390(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.377(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(4) . ?
C76 H76 0.9500 . ?
C81 C82 1.375(4) . ?
C81 C86 1.385(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.366(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.374(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.385(4) . ?
C86 H86 0.9500 . ?
C91 C92 1.379(14) . ?
C91 C96 1.377(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.398(11) . ?
C93 H93 0.9500 . ?
C93 C94 1.352(15) . ?
C94 H94 0.9500 . ?
C94 C95 1.376(14) . ?
C95 H95 0.9500 . ?
C95 C96 1.376(11) . ?
C95A H95A 0.9500 . ?
C95A C96A 1.3900 . ?
C95A C94A 1.3900 . ?
C96A H96A 0.9500 . ?
C96A C91A 1.3900 . ?
C91A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C96 H96 0.9500 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.3798 0.1734 0.2587 -0.0248 -0.9984 -0.0514
7.3798 -0.1734 -0.2587 0.0248 0.9984 0.0514
-0.2671 5.0489 -9.4945 0.0041 0.0320 -0.9995
0.2671 -5.0489 9.4945 -0.0041 -0.0320 0.9995
0.5863 9.0651 -1.0394 -0.7514 0.1001 -0.6522
-0.6683 -9.1221 0.1846 0.7970 -0.1059 0.5946
1.0581 0.0166 11.6227 -0.5525 0.0694 0.8306
-1.0581 -0.0166 -11.6227 0.5525 -0.0694 -0.8306
1.1893 7.5547 6.8397 -0.9916 0.1293 0.0079
-5.5892 -6.0920 0.2816 0.5267 -0.7665 0.3675
-3.9865 -4.0102 8.0018 -0.0235 -0.5956 0.7932
-0.9859 -0.0103 11.9992 -0.5672 -0.2092 0.8428
