#------------------------------------------------------------------------------
#$Date: 2022-07-28 01:53:57 +0300 (Thu, 28 Jul 2022) $
#$Revision: 276970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710821.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_7710821
loop_
_publ_author_name
'Burt, Liam K.'
'Dewhurst, Rian D.'
'Hill, Anthony F.'
'Kong, Richard Y.'
'Nahon, Emily E.'
'Onn, Chee S.'
_publ_section_title
;
 Heterobimetallic μ2-halocarbyne complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01558G
_journal_year                    2022
_chemical_formula_moiety         'C18 H22 Au B Cl2 N6 O2 W, C3 H6'
_chemical_formula_sum            'C21 H28 Au B Cl2 N6 O2 W'
_chemical_formula_weight         859.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3472(2)
_cell_length_b                   10.47460(10)
_cell_length_c                   19.2527(3)
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5190
_cell_measurement_theta_min      4.8180
_cell_volume                     2624.69(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  66.00   1.00    1.75    --   37.05 -19.00 120.00   71
  2  ω     11.00  75.00   1.00    1.75    --   37.05 -99.00   0.00   64
  3  ω    -33.00  -6.00   1.00    1.75    --   37.05 -19.00 120.00   27
  4  ω    -18.00  64.00   1.00    1.75    --   37.05 -77.00  60.00   82
  5  ω      6.00  75.00   1.00    1.75    --   37.05 -99.00 150.00   69
  6  ω     51.00 122.00   1.00    7.10    --  111.00 -50.00-120.00   71
  7  ω     43.00 124.00   1.00    7.10    --  111.00 -38.00 -60.00   81
  8  ω    150.00 178.00   1.00    7.10    --  111.00  50.00-180.00   28
  9  ω     95.00 120.00   1.00    7.10    --  111.00  50.00-180.00   25
 10  ω     44.00 128.00   1.00    7.10    --  111.00 -50.00  30.00   84
 11  ω     41.00  99.00   1.00    7.10    --  111.00-111.00   0.00   58
 12  ω     51.00 105.00   1.00    7.10    --  111.00 -92.00  30.00   54
 13  ω     66.00 175.00   1.00    7.10    --  111.00  12.00   0.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0839014000
_diffrn_orient_matrix_UB_12      0.0305722000
_diffrn_orient_matrix_UB_13      -0.0668767000
_diffrn_orient_matrix_UB_21      -0.0816782000
_diffrn_orient_matrix_UB_22      -0.0593668000
_diffrn_orient_matrix_UB_23      0.0354226000
_diffrn_orient_matrix_UB_31      -0.0173287000
_diffrn_orient_matrix_UB_32      0.1310427000
_diffrn_orient_matrix_UB_33      0.0317910000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9761
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.099
_diffrn_reflns_theta_min         4.543
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.463
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, cyclohexane'
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0320
_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)+(0.0413P)²+2.5566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4570
_reflns_number_total             5126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01558g2.cif
_cod_data_source_block           lb049_faces
_cod_database_code               7710821
_publcif_datablock.id            {f9be8dc0-c2e0-47c2-aa81-cb07c8c3c1c3}
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C21H28BN6O2Cl2WAu
_chemical_oxdiff_usercomment     'THF/Cyclohex vap diff @ 5 degC'
_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.
;
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C2)
Uanis(O2) = Uanis(O1)
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_ins_header
;
TITL LB049_faces in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  13.347158  10.474604  19.252674  90.0000 102.8070  90.0000
ZERR    4.00   0.000178   0.000143   0.000277   0.0000   0.0014   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O Cl W Au
UNIT 84.00 112.00 4.00 24.00 8.00 8.00 4.00 4.00
TREF
HKLF 4
END
;
_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 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.795
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.58746(2) 0.17622(2) 0.60095(2) 0.03632(8) Uani 1 1 d . . . . .
W1 W 0.45966(2) 0.16563(2) 0.69768(2) 0.02960(8) Uani 1 1 d . . . . .
Cl1 Cl 0.43383(15) -0.06522(18) 0.56655(9) 0.0586(4) Uani 1 1 d . . . . .
Cl2 Cl 0.71121(12) 0.28209(17) 0.55940(9) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.2402(4) 0.1822(5) 0.6060(3) 0.0546(8) Uani 1 1 d . . . . .
O2 O 0.4198(4) -0.1132(5) 0.7420(3) 0.0546(8) Uani 1 1 d . . . . .
N1 N 0.3868(3) 0.2140(5) 0.7852(2) 0.0351(9) Uani 1 1 d . . . . .
N2 N 0.4340(3) 0.3041(5) 0.8330(3) 0.0356(10) Uani 1 1 d . . . . .
N3 N 0.4777(3) 0.3750(5) 0.6923(3) 0.0370(10) Uani 1 1 d . . . . .
N4 N 0.5182(3) 0.4395(5) 0.7542(3) 0.0414(11) Uani 1 1 d . . . . .
N5 N 0.6045(3) 0.1736(4) 0.7796(2) 0.0319(9) Uani 1 1 d . . . . .
N6 N 0.6195(3) 0.2705(5) 0.8288(2) 0.0343(9) Uani 1 1 d . . . . .
C1 C 0.4732(4) 0.0629(6) 0.6195(3) 0.0405(12) Uani 1 1 d . . . . .
C2 C 0.3102(5) 0.1813(6) 0.6355(3) 0.0409(9) Uani 1 1 d . . . . .
C3 C 0.4353(5) -0.0145(6) 0.7280(3) 0.0409(9) Uani 1 1 d . . . . .
C4 C 0.2298(5) 0.0751(8) 0.7688(4) 0.0592(19) Uani 1 1 d . . . . .
H4A H 0.225412 0.079909 0.718399 0.089 Uiso 1 1 calc GR . . . .
H4B H 0.163142 0.090094 0.778310 0.089 Uiso 1 1 calc GR . . . .
H4C H 0.253559 -0.008080 0.785784 0.089 Uiso 1 1 calc GR . . . .
C5 C 0.3036(5) 0.1744(6) 0.8061(3) 0.0396(12) Uani 1 1 d . . . . .
C6 C 0.2947(5) 0.2397(7) 0.8676(3) 0.0452(14) Uani 1 1 d . . . . .
H6 H 0.243375 0.230317 0.892918 0.054 Uiso 1 1 calc R . . . .
C7 C 0.3774(5) 0.3205(6) 0.8830(3) 0.0432(13) Uani 1 1 d . . . . .
C8 C 0.4079(6) 0.4108(8) 0.9436(4) 0.0575(18) Uani 1 1 d . . . . .
H8A H 0.474794 0.388251 0.970908 0.086 Uiso 1 1 calc GR . . . .
H8B H 0.359034 0.406349 0.973351 0.086 Uiso 1 1 calc GR . . . .
H8C H 0.409560 0.496084 0.925617 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.4168(6) 0.4301(8) 0.5639(4) 0.0571(18) Uani 1 1 d . . . . .
H9A H 0.467079 0.389468 0.542620 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.393549 0.507275 0.538486 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.359556 0.373592 0.561764 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.4630(4) 0.4607(6) 0.6387(4) 0.0461(15) Uani 1 1 d . . . . .
C11 C 0.4966(5) 0.5785(7) 0.6667(5) 0.0557(19) Uani 1 1 d . . . . .
H11 H 0.495906 0.654226 0.641314 0.067 Uiso 1 1 calc R . . . .
C12 C 0.5310(4) 0.5633(6) 0.7385(5) 0.0510(17) Uani 1 1 d . . . . .
C13 C 0.5752(6) 0.6573(7) 0.7959(6) 0.076(3) Uani 1 1 d . . . . .
H13A H 0.526616 0.672424 0.825081 0.114 Uiso 1 1 calc GR . . . .
H13B H 0.589598 0.736117 0.774621 0.114 Uiso 1 1 calc GR . . . .
H13C H 0.637536 0.623570 0.824773 0.114 Uiso 1 1 calc GR . . . .
C14 C 0.7005(5) -0.0194(6) 0.7556(4) 0.0463(14) Uani 1 1 d . . . . .
H14A H 0.636890 -0.065746 0.745005 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.753272 -0.071909 0.783603 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.719402 0.003763 0.711983 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.6879(4) 0.0985(5) 0.7963(3) 0.0346(11) Uani 1 1 d . . . . .
C16 C 0.7560(4) 0.1482(6) 0.8554(3) 0.0416(13) Uani 1 1 d . . . . .
H16 H 0.819447 0.114201 0.877556 0.050 Uiso 1 1 calc R . . . .
C17 C 0.7117(4) 0.2572(6) 0.8746(3) 0.0385(12) Uani 1 1 d . . . . .
C18 C 0.7508(5) 0.3481(8) 0.9337(4) 0.0547(17) Uani 1 1 d . . . . .
H18A H 0.755590 0.431885 0.914520 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.817468 0.321127 0.959374 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.704448 0.349965 0.965385 0.082 Uiso 1 1 calc GR . . . .
B1 B 0.5359(5) 0.3711(7) 0.8267(4) 0.0397(14) Uani 1 1 d . . . . .
H1 H 0.560857 0.443236 0.872287 0.048 Uiso 1 1 calc R . . . .
C19 C 0.5991(7) 0.0544(13) 1.0033(5) 0.092(4) Uani 1 1 d . . . . .
H19A H 0.639779 0.125864 0.993092 0.111 Uiso 1 1 calc R . . . .
H19B H 0.646289 -0.011307 1.026206 0.111 Uiso 1 1 calc R . . . .
C20 C 0.5369(7) 0.0029(9) 0.9345(4) 0.066(2) Uani 1 1 d . . . . .
H20A H 0.498534 0.072158 0.907437 0.080 Uiso 1 1 calc R . . . .
H20B H 0.582880 -0.031758 0.906645 0.080 Uiso 1 1 calc R . . . .
C21 C 0.4647(10) -0.0976(11) 0.9459(5) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.503130 -0.173302 0.964836 0.108 Uiso 1 1 calc R . . . .
H21B H 0.419916 -0.120002 0.900683 0.108 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.3639 0.7018 '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'
W W -5.4734 5.5774 '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
-8 -2 5 0.0425
7 4 -2 0.0595
0 6 4 0.0357
0 -6 -4 0.0250
-1 -2 12 0.0130
1 1 -12 0.0245
2 -6 -5 0.0276
-2 7 2 0.0425
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
Cl2 Au1 W1 148.38(5) . . ?
C1 Au1 W1 42.64(18) . . ?
C1 Au1 Cl2 168.64(18) . . ?
N1 W1 Au1 161.40(13) . . ?
N1 W1 N3 83.00(18) . . ?
N1 W1 N5 84.80(17) . . ?
N3 W1 Au1 80.81(12) . . ?
N5 W1 Au1 84.67(12) . . ?
N5 W1 N3 84.78(17) . . ?
C1 W1 Au1 46.48(17) . . ?
C1 W1 N1 152.1(2) . . ?
C1 W1 N3 119.7(2) . . ?
C1 W1 N5 111.5(2) . . ?
C1 W1 C2 80.6(2) . . ?
C1 W1 C3 75.5(2) . . ?
C2 W1 Au1 105.10(16) . . ?
C2 W1 N1 83.8(2) . . ?
C2 W1 N3 89.7(2) . . ?
C2 W1 N5 167.9(2) . . ?
C3 W1 Au1 112.98(17) . . ?
C3 W1 N1 82.3(2) . . ?
C3 W1 N3 164.8(2) . . ?
C3 W1 N5 90.0(2) . . ?
C3 W1 C2 92.6(2) . . ?
N2 N1 W1 117.4(3) . . ?
C5 N1 W1 134.9(4) . . ?
C5 N1 N2 107.6(5) . . ?
N1 N2 B1 122.5(5) . . ?
C7 N2 N1 108.5(5) . . ?
C7 N2 B1 129.0(5) . . ?
N4 N3 W1 118.2(4) . . ?
C10 N3 W1 134.2(5) . . ?
C10 N3 N4 107.4(5) . . ?
N3 N4 B1 120.7(5) . . ?
C12 N4 N3 108.8(6) . . ?
C12 N4 B1 130.4(6) . . ?
N6 N5 W1 119.5(3) . . ?
C15 N5 W1 134.2(4) . . ?
C15 N5 N6 106.3(4) . . ?
N5 N6 B1 119.8(4) . . ?
C17 N6 N5 110.3(5) . . ?
C17 N6 B1 129.9(5) . . ?
W1 C1 Au1 90.9(3) . . ?
Cl1 C1 Au1 120.2(3) . . ?
Cl1 C1 W1 148.9(3) . . ?
O1 C2 W1 176.1(6) . . ?
O2 C3 W1 177.4(5) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 125.2(6) . . ?
N1 C5 C6 109.7(5) . . ?
C6 C5 C4 125.1(6) . . ?
C5 C6 H6 127.2 . . ?
C7 C6 C5 105.7(5) . . ?
C7 C6 H6 127.2 . . ?
N2 C7 C6 108.4(6) . . ?
N2 C7 C8 122.5(6) . . ?
C6 C7 C8 129.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 124.2(6) . . ?
N3 C10 C11 108.5(7) . . ?
C11 C10 C9 127.3(6) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 C10 107.3(6) . . ?
C12 C11 H11 126.3 . . ?
N4 C12 C11 107.9(7) . . ?
N4 C12 C13 120.9(7) . . ?
C11 C12 C13 131.1(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 122.8(5) . . ?
N5 C15 C16 109.6(5) . . ?
C16 C15 C14 127.6(5) . . ?
C15 C16 H16 126.6 . . ?
C17 C16 C15 106.8(5) . . ?
C17 C16 H16 126.6 . . ?
N6 C17 C16 107.1(5) . . ?
N6 C17 C18 123.2(6) . . ?
C16 C17 C18 129.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 B1 H1 110.3 . . ?
N4 B1 N2 108.6(5) . . ?
N4 B1 H1 110.3 . . ?
N6 B1 N2 109.4(5) . . ?
N6 B1 N4 108.0(5) . . ?
N6 B1 H1 110.3 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C20 C19 C21 113.6(8) . 3_657 ?
C21 C19 H19A 108.8 3_657 . ?
C21 C19 H19B 108.8 3_657 . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.1(8) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C21 H21A 109.3 3_657 . ?
C19 C21 H21B 109.3 3_657 . ?
C20 C21 C19 111.4(9) . 3_657 ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
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 W1 2.7926(3) . ?
Au1 Cl2 2.2767(14) . ?
Au1 C1 2.025(5) . ?
W1 N1 2.184(5) . ?
W1 N3 2.211(5) . ?
W1 N5 2.208(4) . ?
W1 C1 1.892(6) . ?
W1 C2 2.093(7) . ?
W1 C3 2.022(6) . ?
Cl1 C1 1.697(6) . ?
O1 C2 0.980(8) . ?
O2 C3 1.100(8) . ?
N1 N2 1.370(6) . ?
N1 C5 1.328(8) . ?
N2 C7 1.360(8) . ?
N2 B1 1.559(8) . ?
N3 N4 1.373(7) . ?
N3 C10 1.348(8) . ?
N4 C12 1.351(8) . ?
N4 B1 1.539(9) . ?
N5 N6 1.372(6) . ?
N5 C15 1.343(7) . ?
N6 C17 1.353(7) . ?
N6 B1 1.529(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.502(8) . ?
C5 C6 1.396(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(9) . ?
C7 C8 1.486(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.471(11) . ?
C10 C11 1.381(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(12) . ?
C12 C13 1.499(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.492(8) . ?
C15 C16 1.389(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(9) . ?
C17 C18 1.487(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 H1 1.1500 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.500(13) . ?
C19 C21 1.502(14) 3_657 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.477(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
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
-8.2860 -1.6413 4.6860 0.3316 0.9402 0.0775
6.7537 4.2558 -1.9116 -0.3087 -0.8720 0.3799
-0.4215 6.3478 4.4433 -0.0677 -0.1850 0.9804
-0.3435 -6.4018 -3.9469 0.0971 0.2683 -0.9584
-0.7945 -1.9727 11.8657 -0.7872 0.6023 0.1325
0.9583 1.4250 -12.1475 0.7755 -0.5932 -0.2161
2.0575 -6.0323 -5.4675 0.0086 -0.0036 -1.0000
-1.8064 6.6138 1.8127 0.2325 -0.1809 0.9556
