#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:37:59 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127587.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_7127587
loop_
_publ_author_name
'Dhara, Debabrata'
'Scheschkewitz, David'
'Chandrasekhar, Vadapalli'
'Yildiz, Cem B.'
'Jana, Anukul'
_publ_section_title
;
 Reactivity of NHC/diphosphene-coordinated Au(I)-hydride.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              809
_journal_page_last               812
_journal_paper_doi               10.1039/d0cc05461e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C63 H67 Au N2 P2'
_chemical_formula_sum            'C63 H67 Au N2 P2'
_chemical_formula_weight         1111.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-29 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.320(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3820(9)
_cell_length_b                   17.2777(7)
_cell_length_c                   20.8054(11)
_cell_measurement_reflns_used    7579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7870
_cell_measurement_theta_min      2.6850
_cell_volume                     5780.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  91.00   0.50  120.00    --    7.10  77.00-150.00   82
  2  ω    -75.00   7.00   0.50  120.00    --   -7.50 -77.00 -60.00  164
  3  ω    -39.00 -11.00   0.50  120.00    --   -7.50 -82.00   0.00   56
  4  ω    -25.00  51.00   0.50  120.00    --   -7.50  38.00-150.00  152
  5  ω    -75.00  28.00   0.50  120.00    --   -7.50 -77.00  60.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004692000
_diffrn_orient_matrix_UB_12      -0.0235795000
_diffrn_orient_matrix_UB_13      0.0280443000
_diffrn_orient_matrix_UB_21      0.0224139000
_diffrn_orient_matrix_UB_22      0.0290505000
_diffrn_orient_matrix_UB_23      0.0238449000
_diffrn_orient_matrix_UB_31      -0.0380186000
_diffrn_orient_matrix_UB_32      0.0168433000
_diffrn_orient_matrix_UB_33      -0.0018646000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10163
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0515
_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)+(0.0478P)²+11.2257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7518
_reflns_number_total             10163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05461e2.cif
_cod_data_source_block           aj0664
_cod_depositor_comments
'Adding full bibliography for 7127586--7127589.cif.'
_cod_database_code               7127587
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N P Au'
_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   0.742
_shelx_estimated_absorpt_t_min   0.709
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2
 1.14 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2)
Uanis(C38) = Uanis(C34)
4.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C57(H57), C18(H18), C44(H44), C42(H42), C59(H59),
 C43(H43), C24(H24), C48(H48), C26(H26), C35(H35), C33(H33), C50(H50), C4(H4),
 C5(H5), C6(H6), C8(H8), C7(H7)
4.b Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C12(H12A,H12B,
 H12C), C61(H61A,H61B,H61C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C), C14(H14A,
 H14B,H14C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C62(H62A,H62B,H62C),
 C39(H39A,H39B,H39C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C53(H53A,H53B,
 H53C), C38(H38A,H38B,H38C)
;
_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 1.114
_oxdiff_exptl_absorpt_empirical_full_min 0.905
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'
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 0.54088(2) 0.33458(2) 0.23295(2) 0.02647(9) Uani 1 1 d . . . . .
P2 P 0.75601(9) 0.40158(9) 0.31078(7) 0.0225(3) Uani 1 1 d . . . . .
P1 P 0.67647(9) 0.30678(9) 0.25000(8) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.6332(3) 0.5196(3) 0.3066(3) 0.0304(12) Uani 1 1 d . . . . .
N1 N 0.7056(3) 0.5440(3) 0.2452(3) 0.0305(12) Uani 1 1 d . . . . .
C16 C 0.6987(3) 0.3264(3) 0.1704(3) 0.0202(12) Uani 1 1 d . . . . .
C55 C 0.7186(4) 0.2617(3) 0.4095(3) 0.0242(14) Uani 1 1 d . . . . .
C41 C 0.7489(3) 0.3399(4) 0.4396(3) 0.0265(13) Uani 1 1 d . . . . .
C56 C 0.6378(4) 0.2356(4) 0.3972(3) 0.0283(14) Uani 1 1 d . . . . .
C9 C 0.6936(3) 0.4905(3) 0.2867(3) 0.0235(13) Uani 1 1 d . . . . .
C17 C 0.6358(3) 0.3505(3) 0.1064(3) 0.0235(13) Uani 1 1 d . . . . .
C21 C 0.7785(3) 0.3124(3) 0.1713(3) 0.0247(14) Uani 1 1 d . . . . .
C40 C 0.7709(3) 0.3996(4) 0.4042(3) 0.0250(14) Uani 1 1 d . . . . .
C20 C 0.7966(4) 0.3322(4) 0.1129(3) 0.0300(14) Uani 1 1 d . . . . .
H20 H 0.850109 0.324117 0.114376 0.036 Uiso 1 1 calc R . . . .
C60 C 0.7759(4) 0.2102(4) 0.4001(3) 0.0295(15) Uani 1 1 d . . . . .
C63 C 0.5735(4) 0.2844(4) 0.4114(3) 0.0327(15) Uani 1 1 d . . . . .
H63A H 0.599000 0.331290 0.434477 0.049 Uiso 1 1 calc GR . . . .
H63B H 0.551827 0.256003 0.440471 0.049 Uiso 1 1 calc GR . . . .
H63C H 0.529061 0.296808 0.368289 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.7375(4) 0.3630(4) 0.0537(3) 0.0331(15) Uani 1 1 d . . . . .
H19 H 0.751585 0.379011 0.016921 0.040 Uiso 1 1 calc R . . . .
C1 C 0.4165(5) 0.3494(4) 0.2298(4) 0.0529(15) Uani 1 1 d D . . . .
C22 C 0.8474(4) 0.2710(4) 0.2279(3) 0.0306(15) Uani 1 1 d . . . . .
C31 C 0.5435(4) 0.3498(4) 0.0894(3) 0.0276(15) Uani 1 1 d . . . . .
C15 C 0.5957(4) 0.4802(4) 0.3498(3) 0.0352(16) Uani 1 1 d . . . . .
H15A H 0.607115 0.425697 0.350786 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.536684 0.488376 0.330721 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.618782 0.500528 0.396136 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.6095(4) 0.5918(4) 0.2783(3) 0.0354(16) Uani 1 1 d . . . . .
C46 C 0.8518(4) 0.5272(4) 0.4146(3) 0.0276(14) Uani 1 1 d . . . . .
C57 C 0.6151(4) 0.1622(4) 0.3700(3) 0.0340(15) Uani 1 1 d . . . . .
H57 H 0.560791 0.145867 0.360107 0.041 Uiso 1 1 calc R . . . .
C45 C 0.8118(3) 0.4662(4) 0.4425(3) 0.0275(14) Uani 1 1 d . . . . .
C28 C 0.9374(4) 0.3915(4) 0.2519(4) 0.0426(18) Uani 1 1 d . . . . .
H28A H 0.934408 0.399620 0.205380 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.991017 0.407231 0.284362 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.894990 0.421463 0.259360 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.5469(4) 0.6398(4) 0.2935(4) 0.0475(19) Uani 1 1 d . . . . .
H12A H 0.494160 0.613803 0.276713 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.541407 0.689128 0.270937 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.564975 0.647417 0.342804 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.6570(4) 0.3697(4) 0.0501(3) 0.0305(15) Uani 1 1 d . . . . .
H18 H 0.615851 0.387373 0.009289 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6534(4) 0.6082(4) 0.2385(3) 0.0355(16) Uani 1 1 d . . . . .
C27 C 0.9243(4) 0.3070(4) 0.2623(3) 0.0374(17) Uani 1 1 d . . . . .
C61 C 0.8656(4) 0.2338(4) 0.4183(3) 0.0378(16) Uani 1 1 d . . . . .
H61A H 0.870152 0.262791 0.380558 0.057 Uiso 1 1 calc GR . . . .
H61B H 0.899774 0.188411 0.426537 0.057 Uiso 1 1 calc GR . . . .
H61C H 0.883617 0.265292 0.459429 0.057 Uiso 1 1 calc GR . . . .
C54 C 0.9630(4) 0.4275(4) 0.4196(3) 0.0366(17) Uani 1 1 d . . . . .
H54A H 0.969551 0.413716 0.466107 0.055 Uiso 1 1 calc GR . . . .
H54B H 1.016343 0.427271 0.415816 0.055 Uiso 1 1 calc GR . . . .
H54C H 0.927112 0.390716 0.387551 0.055 Uiso 1 1 calc GR . . . .
C44 C 0.8209(4) 0.4733(4) 0.5114(3) 0.0347(16) Uani 1 1 d . . . . .
H44 H 0.846087 0.517478 0.535879 0.042 Uiso 1 1 calc R . . . .
C52 C 0.7584(4) 0.6331(4) 0.4291(4) 0.0404(17) Uani 1 1 d . . . . .
H52A H 0.720892 0.591401 0.426633 0.061 Uiso 1 1 calc GR . . . .
H52B H 0.728748 0.673928 0.398404 0.061 Uiso 1 1 calc GR . . . .
H52C H 0.781787 0.652412 0.475879 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.7603(4) 0.3500(4) 0.5097(3) 0.0306(15) Uani 1 1 d . . . . .
H42 H 0.744898 0.310620 0.532825 0.037 Uiso 1 1 calc R . . . .
C36 C 0.4988(4) 0.4191(4) 0.0785(3) 0.0350(16) Uani 1 1 d . . . . .
C59 C 0.7508(4) 0.1367(4) 0.3735(3) 0.0359(16) Uani 1 1 d . . . . .
H59 H 0.788948 0.103310 0.366525 0.043 Uiso 1 1 calc R . . . .
C14 C 0.7656(4) 0.5380(4) 0.2112(3) 0.0375(16) Uani 1 1 d . . . . .
H14A H 0.819742 0.552932 0.243392 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.748867 0.571671 0.171559 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.767343 0.485615 0.196562 0.056 Uiso 1 1 calc GR . . . .
C58 C 0.6689(5) 0.1123(4) 0.3571(3) 0.0393(17) Uani 1 1 d . . . . .
C43 C 0.7937(4) 0.4171(4) 0.5446(3) 0.0364(16) Uani 1 1 d . . . . .
H43 H 0.797896 0.424337 0.590104 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8399(4) 0.1914(4) 0.2383(3) 0.0367(17) Uani 1 1 d . . . . .
C32 C 0.5007(4) 0.2789(4) 0.0721(3) 0.0369(17) Uani 1 1 d . . . . .
C30 C 0.7608(4) 0.1470(4) 0.2026(3) 0.0371(17) Uani 1 1 d . . . . .
H30A H 0.721654 0.159624 0.223397 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.772364 0.092540 0.207268 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.737738 0.160547 0.154188 0.056 Uiso 1 1 calc GR . . . .
C51 C 0.8273(4) 0.6042(4) 0.4079(3) 0.0362(16) Uani 1 1 d . . . . .
C47 C 0.9253(4) 0.5073(4) 0.4029(3) 0.0326(15) Uani 1 1 d . . . . .
C37 C 0.5408(4) 0.4959(4) 0.0973(3) 0.0430(18) Uani 1 1 d . . . . .
H37A H 0.569493 0.498977 0.146752 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.500004 0.536289 0.081889 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.580008 0.501670 0.075212 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.9089(4) 0.1503(4) 0.2836(3) 0.0431(18) Uani 1 1 d . . . . .
H24 H 0.903655 0.097650 0.290382 0.052 Uiso 1 1 calc R . . . .
C62 C 0.6431(5) 0.0331(4) 0.3257(4) 0.056(2) Uani 1 1 d . . . . .
H62A H 0.589520 0.020362 0.326154 0.084 Uiso 1 1 calc GR . . . .
H62B H 0.683159 -0.004520 0.352244 0.084 Uiso 1 1 calc GR . . . .
H62C H 0.640068 0.033101 0.278636 0.084 Uiso 1 1 calc GR . . . .
C48 C 0.9649(4) 0.5636(4) 0.3798(3) 0.0396(18) Uani 1 1 d . . . . .
H48 H 1.011498 0.549760 0.370748 0.048 Uiso 1 1 calc R . . . .
C26 C 0.9901(4) 0.2634(5) 0.3076(3) 0.047(2) Uani 1 1 d . . . . .
H26 H 1.040448 0.288091 0.331606 0.057 Uiso 1 1 calc R . . . .
C39 C 0.5460(4) 0.2034(4) 0.0838(4) 0.0414(17) Uani 1 1 d . . . . .
H39A H 0.590054 0.206695 0.066781 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.508074 0.163135 0.059600 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.568982 0.192024 0.132647 0.062 Uiso 1 1 calc GR . . . .
C35 C 0.4111(4) 0.4170(5) 0.0507(4) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.381134 0.462923 0.044226 0.062 Uiso 1 1 calc R . . . .
C34 C 0.3694(5) 0.3471(7) 0.0329(6) 0.093(3) Uani 1 1 d . . . . .
C13 C 0.6525(5) 0.6754(4) 0.1942(4) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.707793 0.695728 0.207615 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.616437 0.714679 0.199718 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.632642 0.659351 0.146468 0.076 Uiso 1 1 calc GR . . . .
C33 C 0.4141(4) 0.2791(5) 0.0441(4) 0.054(2) Uani 1 1 d . . . . .
H33 H 0.385796 0.232310 0.032697 0.065 Uiso 1 1 calc R . . . .
C49 C 0.9385(5) 0.6390(5) 0.3696(4) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.9840(5) 0.1863(6) 0.3182(4) 0.055(2) Uani 1 1 d . . . . .
C50 C 0.8691(5) 0.6588(4) 0.3841(4) 0.0459(18) Uani 1 1 d . . . . .
H50 H 0.850262 0.709645 0.377696 0.055 Uiso 1 1 calc R . . . .
C3 C 0.3078(5) 0.3784(5) 0.2823(5) 0.061(2) Uani 1 1 d . . . . .
C2 C 0.3732(5) 0.3646(4) 0.2575(4) 0.0529(15) Uani 1 1 d D . . . .
C4 C 0.2268(5) 0.3869(6) 0.2359(5) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.214027 0.383091 0.188348 0.100 Uiso 1 1 calc R . . . .
C29 C 1.0595(5) 0.1411(6) 0.3657(5) 0.088(3) Uani 1 1 d . . . . .
H29A H 1.073456 0.157520 0.412871 0.132 Uiso 1 1 calc GR . . . .
H29B H 1.105679 0.150447 0.352223 0.132 Uiso 1 1 calc GR . . . .
H29C H 1.046745 0.086789 0.361954 0.132 Uiso 1 1 calc GR . . . .
C5 C 0.1638(7) 0.4014(8) 0.2612(7) 0.117(5) Uani 1 1 d . . . . .
H5 H 0.108713 0.405157 0.230528 0.141 Uiso 1 1 calc R . . . .
C6 C 0.1848(7) 0.4102(7) 0.3336(6) 0.096(4) Uani 1 1 d . . . . .
H6 H 0.143693 0.419471 0.351086 0.115 Uiso 1 1 calc R . . . .
C53 C 0.9848(6) 0.7007(5) 0.3467(5) 0.075(3) Uani 1 1 d . . . . .
H53A H 1.016452 0.732272 0.385803 0.112 Uiso 1 1 calc GR . . . .
H53B H 0.945634 0.732504 0.311546 0.112 Uiso 1 1 calc GR . . . .
H53C H 1.021691 0.676458 0.328197 0.112 Uiso 1 1 calc GR . . . .
C8 C 0.3261(6) 0.3905(7) 0.3543(6) 0.101(4) Uani 1 1 d . . . . .
H8 H 0.381019 0.388231 0.385526 0.121 Uiso 1 1 calc R . . . .
C38 C 0.2744(5) 0.3470(6) 0.0039(6) 0.093(3) Uani 1 1 d . . . . .
H38A H 0.255334 0.340380 0.041200 0.139 Uiso 1 1 calc GR . . . .
H38B H 0.254089 0.305223 -0.028651 0.139 Uiso 1 1 calc GR . . . .
H38C H 0.254110 0.395241 -0.019196 0.139 Uiso 1 1 calc GR . . . .
C7 C 0.2672(7) 0.4047(8) 0.3777(6) 0.114(5) Uani 1 1 d . . . . .
H7 H 0.281348 0.411192 0.425203 0.136 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 171.48(19) . . ?
C9 P2 P1 106.72(19) . . ?
C9 P2 C40 97.7(3) . . ?
C40 P2 P1 113.1(2) . . ?
P2 P1 Au1 108.43(7) . . ?
C16 P1 Au1 111.74(18) . . ?
C16 P1 P2 94.44(18) . . ?
C9 N2 C15 126.1(5) . . ?
C9 N2 C11 110.2(5) . . ?
C11 N2 C15 123.6(5) . . ?
C9 N1 C10 110.9(5) . . ?
C9 N1 C14 125.3(5) . . ?
C10 N1 C14 123.8(5) . . ?
C17 C16 P1 122.5(4) . . ?
C21 C16 P1 119.6(4) . . ?
C21 C16 C17 117.8(5) . . ?
C56 C55 C41 122.3(5) . . ?
C56 C55 C60 119.0(6) . . ?
C60 C55 C41 118.3(5) . . ?
C40 C41 C55 124.5(5) . . ?
C40 C41 C42 119.7(5) . . ?
C42 C41 C55 115.7(5) . . ?
C55 C56 C63 123.1(6) . . ?
C57 C56 C55 118.6(6) . . ?
C57 C56 C63 118.2(6) . . ?
N2 C9 P2 132.0(4) . . ?
N1 C9 P2 122.3(4) . . ?
N1 C9 N2 105.6(5) . . ?
C16 C17 C31 125.9(5) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 C31 113.7(5) . . ?
C16 C21 C20 119.5(5) . . ?
C16 C21 C22 125.6(5) . . ?
C20 C21 C22 114.8(5) . . ?
C41 C40 P2 127.3(4) . . ?
C41 C40 C45 118.4(5) . . ?
C45 C40 P2 114.3(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 122.1(5) . . ?
C19 C20 H20 119.0 . . ?
C55 C60 C61 120.8(6) . . ?
C59 C60 C55 120.3(6) . . ?
C59 C60 C61 119.0(6) . . ?
C56 C63 H63A 109.5 . . ?
C56 C63 H63B 109.5 . . ?
C56 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.6(5) . . ?
C18 C19 H19 120.7 . . ?
C2 C1 Au1 149.4(8) . . ?
C27 C22 C21 120.7(6) . . ?
C27 C22 C23 118.8(6) . . ?
C23 C22 C21 119.5(6) . . ?
C36 C31 C17 120.5(5) . . ?
C36 C31 C32 119.8(6) . . ?
C32 C31 C17 118.6(5) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C11 C12 122.5(6) . . ?
C10 C11 N2 107.7(5) . . ?
C10 C11 C12 129.7(6) . . ?
C51 C46 C45 123.0(5) . . ?
C51 C46 C47 118.3(6) . . ?
C47 C46 C45 118.2(6) . . ?
C56 C57 H57 118.4 . . ?
C58 C57 C56 123.1(6) . . ?
C58 C57 H57 118.4 . . ?
C40 C45 C46 123.9(5) . . ?
C44 C45 C40 119.1(5) . . ?
C44 C45 C46 116.8(5) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.3 . . ?
N1 C10 C13 122.3(6) . . ?
C11 C10 N1 105.5(5) . . ?
C11 C10 C13 132.2(6) . . ?
C22 C27 C28 121.6(6) . . ?
C26 C27 C22 119.0(7) . . ?
C26 C27 C28 119.4(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 122.0(6) . . ?
C43 C44 H44 119.0 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C31 C36 C37 122.2(6) . . ?
C31 C36 C35 119.5(6) . . ?
C35 C36 C37 118.3(6) . . ?
C60 C59 H59 119.7 . . ?
C60 C59 C58 120.6(6) . . ?
C58 C59 H59 119.7 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C57 C58 C59 118.1(6) . . ?
C57 C58 C62 122.8(7) . . ?
C59 C58 C62 119.1(7) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 C44 119.1(6) . . ?
C42 C43 H43 120.4 . . ?
C22 C23 C30 123.0(6) . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 C30 117.5(6) . . ?
C31 C32 C39 121.6(6) . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 C39 119.3(6) . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C51 C52 122.4(6) . . ?
C46 C51 C50 120.2(6) . . ?
C50 C51 C52 117.4(6) . . ?
C46 C47 C54 121.2(5) . . ?
C48 C47 C46 119.1(6) . . ?
C48 C47 C54 119.6(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.8(7) . . ?
C49 C48 H48 118.6 . . ?
C27 C26 H26 118.5 . . ?
C25 C26 C27 122.9(7) . . ?
C25 C26 H26 118.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(7) . . ?
C34 C35 H35 119.8 . . ?
C35 C34 C38 119.0(9) . . ?
C33 C34 C35 119.6(7) . . ?
C33 C34 C38 121.4(9) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(7) . . ?
C34 C33 H33 119.2 . . ?
C48 C49 C50 117.8(6) . . ?
C48 C49 C53 122.0(7) . . ?
C50 C49 C53 120.1(8) . . ?
C24 C25 C29 121.3(9) . . ?
C26 C25 C24 118.3(7) . . ?
C26 C25 C29 120.4(8) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.6(7) . . ?
C49 C50 H50 119.2 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 C8 118.7(8) . . ?
C8 C3 C2 120.8(8) . . ?
C1 C2 C3 170.3(10) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(10) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(9) . . ?
C7 C6 H6 120.6 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.6(10) . . ?
C7 C8 H8 119.2 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(11) . . ?
C8 C7 H7 119.2 . . ?
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 2.2970(15) . ?
Au1 C1 2.154(6) . ?
P2 P1 2.206(2) . ?
P2 C9 1.837(6) . ?
P2 C40 1.861(6) . ?
P1 C16 1.869(5) . ?
N2 C9 1.362(7) . ?
N2 C15 1.463(7) . ?
N2 C11 1.375(8) . ?
N1 C9 1.334(7) . ?
N1 C10 1.407(8) . ?
N1 C14 1.468(7) . ?
C16 C17 1.428(8) . ?
C16 C21 1.402(8) . ?
C55 C41 1.500(8) . ?
C55 C56 1.403(8) . ?
C55 C60 1.403(8) . ?
C41 C40 1.402(8) . ?
C41 C42 1.406(8) . ?
C56 C63 1.516(8) . ?
C56 C57 1.383(9) . ?
C17 C31 1.506(8) . ?
C17 C18 1.393(8) . ?
C21 C20 1.406(8) . ?
C21 C22 1.505(8) . ?
C40 C45 1.427(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.377(8) . ?
C60 C61 1.514(8) . ?
C60 C59 1.388(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.378(8) . ?
C1 C2 1.137(2) . ?
C22 C27 1.398(9) . ?
C22 C23 1.406(9) . ?
C31 C36 1.397(9) . ?
C31 C32 1.407(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 C12 1.495(9) . ?
C11 C10 1.352(9) . ?
C46 C45 1.496(8) . ?
C46 C51 1.388(9) . ?
C46 C47 1.431(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(9) . ?
C45 C44 1.385(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.506(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18 0.9300 . ?
C10 C13 1.479(9) . ?
C27 C26 1.395(10) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C47 1.509(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.376(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C51 1.509(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.373(9) . ?
C36 C37 1.493(10) . ?
C36 C35 1.411(9) . ?
C59 H59 0.9300 . ?
C59 C58 1.398(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C58 C62 1.510(9) . ?
C43 H43 0.9300 . ?
C23 C30 1.502(9) . ?
C23 C24 1.405(9) . ?
C32 C39 1.495(9) . ?
C32 C33 1.392(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C51 C50 1.392(9) . ?
C47 C48 1.379(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.378(11) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C49 1.371(10) . ?
C26 H26 0.9300 . ?
C26 C25 1.361(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C34 1.385(12) . ?
C34 C33 1.379(12) . ?
C34 C38 1.528(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C33 H33 0.9300 . ?
C49 C50 1.392(10) . ?
C49 C53 1.519(10) . ?
C25 C29 1.524(11) . ?
C50 H50 0.9300 . ?
C3 C2 1.436(9) . ?
C3 C4 1.380(11) . ?
C3 C8 1.424(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.418(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(14) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.313(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C7 H7 0.9300 . ?
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 0.500 282.1 39.5 ?
2 0.000 0.500 1.000 282.1 39.5 ?
3 0.192 0.240 0.331 13.0 1.6 ?
4 0.192 0.260 0.831 13.0 1.6 ?
5 0.500 0.500 0.500 112.0 6.5 ?
6 0.500 1.000 0.000 112.0 6.5 ?
7 0.808 0.740 0.169 13.0 1.5 ?
8 0.808 0.760 0.669 13.0 1.5 ?
