#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:34:34 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132695.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_7132695
loop_
_publ_author_name
'Tokura, Yu'
'Xu, Shibo'
'Yasui, Kosuke'
'Nishii, Yuji'
'Hirano, Koji'
_publ_section_title
;
 Pd-catalysed C-H alkynylation of benzophospholes.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2792
_journal_page_last               2795
_journal_paper_doi               10.1039/d3cc05994d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C44 H30 O2 P2 S, 2(C H Cl3)'
_chemical_formula_sum            'C46 H32 Cl6 O2 P2 S'
_chemical_formula_weight         923.41
_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             2023-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-20 deposited with the CCDC.	2024-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                118.189(2)
_cell_angle_beta                 92.5060(10)
_cell_angle_gamma                114.771(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0465(2)
_cell_length_b                   14.1358(2)
_cell_length_c                   14.4268(2)
_cell_measurement_reflns_used    16328
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.6150
_cell_measurement_theta_min      3.6020
_cell_volume                     2185.50(10)
_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 (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      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   2.00   0.50    0.05    --   47.45 -19.00 150.00   52
  2  ω    -24.00   3.00   0.50    0.05    --   47.45 -62.00 123.00   54
  3  ω     21.00  47.00   0.50    0.05    --   47.45 -62.00 123.00   52
  4  ω    -27.00  -2.00   0.50    0.05    --   47.45 -19.00 -30.00   50
  5  ω     15.00  62.00   0.50    0.13    --   86.25 -77.00   0.00   94
  6  ω     15.00  42.00   0.50    0.13    --   86.25 -57.00 -60.00   54
  7  ω     14.00  40.00   0.50    0.13    --   86.25 -57.00  30.00   52
  8  ω     26.00  51.00   0.50    0.13    --   86.25 -62.00 123.00   50
  9  ω     40.00 116.00   0.50    0.05    --   47.45  62.00 -99.00  152
 10  ω     18.00  89.00   0.50    0.05    --   47.45-125.00 150.00  142
 11  ω     75.00 101.00   0.50    0.13    --   86.25  62.00 -99.00   52
 12  ω    127.00 153.00   0.50    0.13    --   86.25  62.00 -99.00   52
 13  ω     -3.00  23.00   0.50    0.05    --  -47.45  62.00 -99.00   52
 14  ω    -61.00 -15.00   0.50    0.05    --  -47.45  62.00 -99.00   92
 15  ω   -123.00 -75.00   0.50    0.13    -- -107.75 140.00  19.10   96
 16  ω   -110.00 -62.00   0.50    0.13    -- -107.75 125.00  90.00   96
 17  ω    -81.00 -40.00   0.50    0.13    -- -107.75 133.00 -10.52   82
 18  ω    -76.00 -38.00   0.50    0.13    -- -107.75 125.00  60.00   76
 19  ω   -109.00 -70.00   0.50    0.13    -- -107.75 125.00 -60.00   78
 20  ω    -66.00 -41.00   0.50    0.13    -- -107.75 125.00 -60.00   50
 21  ω   -111.00 -44.00   0.50    0.13    -- -107.75 125.00 -90.00  134
 22  ω   -109.00 -84.00   0.50    0.13    -- -107.75 125.00  60.00   50
 23  ω    -88.00 -18.00   0.50    0.05    --  -47.45 125.00-120.00  140
 24  ω    -71.00 -42.00   0.50    0.13    -- -107.75 125.00-150.00   58
 25  ω   -107.00 -67.00   0.50    0.13    -- -107.75 125.00-180.00   80
 26  ω   -106.00 -62.00   0.50    0.13    -- -107.75 105.00-147.52   88
 27  ω    -84.00 -44.00   0.50    0.13    -- -107.75  77.00 -90.00   80
 28  ω    -79.00 -36.00   0.50    0.13    -- -107.75  62.00 -99.00   86
 29  ω    -84.00 -39.00   0.50    0.13    -- -107.75  57.00-180.00   90
 30  ω    -86.00 -48.00   0.50    0.13    -- -107.75  57.00-120.00   76
 31  ω   -123.00 -97.00   0.50    0.13    -- -107.75  77.00 -90.00   52
 32  ω    -62.00 -34.00   0.50    0.13    -- -107.75  37.00 -90.00   56
 33  ω    -87.00 -62.00   0.50    0.13    -- -107.75  57.00  90.00   50
 34  ω    -74.00 -48.00   0.50    0.13    -- -107.75  57.00 120.00   52
 35  ω    -62.00 -34.00   0.50    0.13    -- -107.75  37.00  90.00   56
 36  ω    -63.00 -35.00   0.50    0.13    -- -107.75  37.00 120.00   56
 37  ω    -63.00 -36.00   0.50    0.13    -- -107.75  37.00  60.00   54
 38  ω    -60.00 -34.00   0.50    0.13    -- -107.75  37.00   0.00   52
 39  ω    -63.00 -35.00   0.50    0.13    -- -107.75  37.00-150.00   56
 40  ω    -61.00 -35.00   0.50    0.13    -- -107.75  37.00 -30.00   52
 41  ω   -116.00 -34.00   0.50    0.05    --  -47.45 -62.00 123.00  164
 42  ω   -161.00-107.00   0.50    0.13    -- -107.75 -62.00 123.00  108
 43  ω   -138.00 -99.00   0.50    0.13    -- -107.75 -19.00   0.00   78
 44  ω   -170.00-120.00   0.50    0.13    -- -107.75 -19.00 150.00  100
 45  ω   -169.00 -96.00   0.50    0.13    -- -107.75 -37.00 -90.00  146
 46  ω   -133.00 -99.00   0.50    0.13    -- -107.75 -37.00-180.00   68
 47  ω   -161.00-135.00   0.50    0.13    -- -107.75 -37.00-180.00   52
 48  ω   -115.00 -87.00   0.50    0.13    -- -107.75-125.00-120.00   56
 49  ω   -166.00-120.00   0.50    0.13    -- -107.75-125.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0903311000
_diffrn_orient_matrix_UB_12      0.1368528000
_diffrn_orient_matrix_UB_13      0.0763571000
_diffrn_orient_matrix_UB_21      0.0187746000
_diffrn_orient_matrix_UB_22      -0.0227277000
_diffrn_orient_matrix_UB_23      0.0918980000
_diffrn_orient_matrix_UB_31      0.0868429000
_diffrn_orient_matrix_UB_32      -0.0334772000
_diffrn_orient_matrix_UB_33      -0.0433049000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.314
_diffrn_reflns_theta_min         3.635
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55566
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0450
_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)+(0.0575P)²+1.3924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7935
_reflns_number_total             8948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05994d2.cif
_cod_data_source_block           534_down_autored
_cod_depositor_comments
'Adding full bibliography for 7132694--7132697.cif.'
_cod_original_cell_volume        2185.49(7)
_cod_database_code               7132695
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C44 H30 O2 P2 S1'
_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   0.584
_shelx_estimated_absorpt_t_min   0.280
_diffrn_oxdiff_digest_frames
;
013412b54894d05e5ef26bfefa1b36c6f2037603f41
;
_diffrn_oxdiff_digest_hkl
;
017401cc9777f8a7ee97805f69d9eac9f0ecc0
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C01K(H01K), C01L(H01L)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J)
;
_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 1.846
_oxdiff_exptl_absorpt_empirical_full_min 0.664
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
S001 S 0.62326(4) 0.41741(4) 0.49008(4) 0.02278(11) Uani 1 1 d . . . . .
P002 P 0.88262(4) 0.69208(4) 0.43604(4) 0.02111(11) Uani 1 1 d . . . . .
P003 P 0.42605(4) 0.01875(4) 0.21252(4) 0.02371(12) Uani 1 1 d . . . . .
Cl04 Cl 0.70602(6) 0.61783(6) 0.06640(5) 0.05288(18) Uani 1 1 d . . . . .
Cl05 Cl 0.07036(6) -0.22755(7) -0.01132(6) 0.05415(18) Uani 1 1 d . . . . .
Cl06 Cl 0.65419(7) 0.38239(6) 0.03555(6) 0.0636(2) Uani 1 1 d . . . . .
Cl07 Cl 0.10680(6) -0.02757(8) -0.03669(8) 0.0602(2) Uani 1 1 d . . . . .
Cl08 Cl 0.86420(7) 0.53331(7) 0.02317(7) 0.0678(2) Uani 1 1 d . . . . .
Cl09 Cl 0.16681(7) -0.20676(7) -0.17910(6) 0.0688(2) Uani 1 1 d . . . . .
O00A O 0.83368(11) 0.67369(13) 0.33128(11) 0.0261(3) Uani 1 1 d . . . . .
O00B O 0.38148(12) 0.02378(14) 0.12081(12) 0.0303(3) Uani 1 1 d . . . . .
C00C C 0.57243(15) 0.27459(18) 0.36761(16) 0.0228(4) Uani 1 1 d . . . . .
C00D C 0.48729(16) 0.15935(18) 0.35002(17) 0.0244(4) Uani 1 1 d . . . . .
C00E C 0.94842(16) 0.84505(18) 0.55776(16) 0.0248(4) Uani 1 1 d . . . . .
C00F C 0.78788(15) 0.62659(18) 0.49887(16) 0.0226(4) Uani 1 1 d . . . . .
C00G C 0.46607(16) 0.22168(18) 0.54165(17) 0.0261(4) Uani 1 1 d . . . . .
C00H C 0.61965(16) 0.28834(18) 0.28955(17) 0.0256(4) Uani 1 1 d . . . . .
H00H H 0.602251 0.222415 0.218417 0.031 Uiso 1 1 calc R . . . .
C00I C 1.03336(17) 0.95488(19) 0.57647(18) 0.0299(4) Uani 1 1 d . . . . .
H00I H 1.066215 0.955493 0.522022 0.036 Uiso 1 1 calc R . . . .
C00J C 0.52568(17) -0.03175(18) 0.18537(17) 0.0268(4) Uani 1 1 d . . . . .
C00K C 0.70985(15) 0.49489(18) 0.43650(16) 0.0220(4) Uani 1 1 d . . . . .
C00L C 0.43857(16) 0.13507(18) 0.42149(17) 0.0250(4) Uani 1 1 d . . . . .
C00M C 0.75845(16) 0.69769(17) 0.68697(16) 0.0250(4) Uani 1 1 d . . . . .
C00N C 0.90001(17) 0.84204(19) 0.63978(17) 0.0271(4) Uani 1 1 d . . . . .
C00O C 0.33050(16) -0.07055(19) 0.25713(17) 0.0271(4) Uani 1 1 d . . . . .
C00P C 0.97754(17) 0.55697(19) 0.31716(18) 0.0285(4) Uani 1 1 d . . . . .
H00P H 0.926996 0.532537 0.255438 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.34932(16) 0.00484(18) 0.37045(17) 0.0267(4) Uani 1 1 d . . . . .
C00R C 0.97809(15) 0.63567(18) 0.42229(17) 0.0241(4) Uani 1 1 d . . . . .
C00S C 0.81126(16) 0.71654(18) 0.60547(16) 0.0245(4) Uani 1 1 d . . . . .
C00T C 0.69652(16) 0.41180(18) 0.32843(16) 0.0247(4) Uani 1 1 d . . . . .
H00T H 0.734954 0.435487 0.285324 0.030 Uiso 1 1 calc R . . . .
C00U C 0.81775(18) 0.7035(2) 0.77122(18) 0.0315(4) Uani 1 1 d . . . . .
H00U H 0.890048 0.720603 0.776869 0.038 Uiso 1 1 calc R . . . .
C00V C 0.54219(19) -0.07133(19) 0.08229(18) 0.0315(4) Uani 1 1 d . . . . .
H00V H 0.502328 -0.070995 0.029359 0.038 Uiso 1 1 calc R . . . .
C00W C 0.25044(18) -0.1945(2) 0.19697(19) 0.0335(5) Uani 1 1 d . . . . .
H00W H 0.238921 -0.243842 0.121767 0.040 Uiso 1 1 calc R . . . .
C00X C 0.6619(2) 0.6607(2) 0.83989(19) 0.0359(5) Uani 1 1 d . . . . .
H00X H 0.629408 0.647837 0.890682 0.043 Uiso 1 1 calc R . . . .
C00Y C 0.55909(18) 0.2542(2) 0.61482(19) 0.0333(5) Uani 1 1 d . . . . .
H00Y H 0.608258 0.228163 0.587935 0.040 Uiso 1 1 calc R . . . .
C00Z C 0.39438(18) 0.2628(2) 0.58367(19) 0.0330(5) Uani 1 1 d . . . . .
H00Z H 0.332533 0.241925 0.535398 0.040 Uiso 1 1 calc R . . . .
C010 C 0.28738(18) -0.0456(2) 0.42441(19) 0.0334(5) Uani 1 1 d . . . . .
H010 H 0.299893 0.003268 0.499899 0.040 Uiso 1 1 calc R . . . .
C011 C 1.06843(19) 1.0641(2) 0.6784(2) 0.0358(5) Uani 1 1 d . . . . .
H011 H 1.124716 1.138645 0.692129 0.043 Uiso 1 1 calc R . . . .
C012 C 0.9354(2) 0.9512(2) 0.74160(19) 0.0347(5) Uani 1 1 d . . . . .
H012 H 0.903803 0.950485 0.796736 0.042 Uiso 1 1 calc R . . . .
C013 C 1.05221(18) 0.5148(2) 0.3042(2) 0.0349(5) Uani 1 1 d . . . . .
H013 H 1.051678 0.462198 0.233814 0.042 Uiso 1 1 calc R . . . .
C014 C 0.65179(19) 0.6755(2) 0.68098(19) 0.0340(5) Uani 1 1 d . . . . .
H014 H 0.612190 0.672898 0.625650 0.041 Uiso 1 1 calc R . . . .
C015 C 0.7689(2) 0.6838(2) 0.84700(19) 0.0366(5) Uani 1 1 d . . . . .
H015 H 0.808097 0.686094 0.902409 0.044 Uiso 1 1 calc R . . . .
C016 C 1.05392(19) 0.6714(2) 0.51437(19) 0.0344(5) Uani 1 1 d . . . . .
H016 H 1.054523 0.723720 0.584890 0.041 Uiso 1 1 calc R . . . .
C017 C 0.6038(2) 0.6569(2) 0.7577(2) 0.0388(5) Uani 1 1 d . . . . .
H017 H 0.532129 0.641927 0.753372 0.047 Uiso 1 1 calc R . . . .
C018 C 0.6180(2) -0.1113(2) 0.0581(2) 0.0381(5) Uani 1 1 d . . . . .
H018 H 0.629052 -0.137561 -0.010851 0.046 Uiso 1 1 calc R . . . .
C019 C 1.0194(2) 1.0618(2) 0.7594(2) 0.0396(5) Uani 1 1 d . . . . .
H019 H 1.042948 1.135388 0.826809 0.047 Uiso 1 1 calc R . . . .
C01A C 0.2065(2) -0.1700(2) 0.3640(2) 0.0406(5) Uani 1 1 d . . . . .
H01A H 0.164689 -0.204176 0.399588 0.049 Uiso 1 1 calc R . . . .
C01B C 0.5850(2) -0.0333(3) 0.2637(2) 0.0394(5) Uani 1 1 d . . . . .
H01B H 0.574405 -0.006923 0.332880 0.047 Uiso 1 1 calc R . . . .
C01C C 0.4136(2) 0.3344(2) 0.6963(2) 0.0391(5) Uani 1 1 d . . . . .
H01C H 0.365376 0.361969 0.723471 0.047 Uiso 1 1 calc R . . . .
C01D C 0.1874(2) -0.2440(2) 0.2511(2) 0.0400(5) Uani 1 1 d . . . . .
H01D H 0.132366 -0.326747 0.211582 0.048 Uiso 1 1 calc R . . . .
C01E C 1.1271(2) 0.5510(2) 0.3955(2) 0.0436(6) Uani 1 1 d . . . . .
H01E H 1.177230 0.522952 0.386556 0.052 Uiso 1 1 calc R . . . .
C01F C 0.5052(2) 0.3647(2) 0.76830(19) 0.0410(5) Uani 1 1 d . . . . .
H01F H 0.517681 0.411418 0.844027 0.049 Uiso 1 1 calc R . . . .
C01G C 0.6768(2) -0.1122(2) 0.1364(2) 0.0427(6) Uani 1 1 d . . . . .
H01G H 0.727964 -0.138507 0.120311 0.051 Uiso 1 1 calc R . . . .
C01H C 0.5781(2) 0.3258(2) 0.7281(2) 0.0405(5) Uani 1 1 d . . . . .
H01H H 0.640041 0.347437 0.776803 0.049 Uiso 1 1 calc R . . . .
C01I C 1.1282(2) 0.6293(3) 0.5009(2) 0.0468(6) Uani 1 1 d . . . . .
H01I H 1.178850 0.653193 0.562282 0.056 Uiso 1 1 calc R . . . .
C01J C 0.6602(2) -0.0742(3) 0.2387(2) 0.0467(6) Uani 1 1 d . . . . .
H01J H 0.699391 -0.075941 0.290968 0.056 Uiso 1 1 calc R . . . .
C01K C 0.15783(19) -0.1245(2) -0.0466(2) 0.0397(5) Uani 1 1 d . . . . .
H01K H 0.231496 -0.073601 0.006374 0.048 Uiso 1 1 calc R . . . .
C01L C 0.7595(2) 0.5342(2) 0.0866(2) 0.0436(6) Uani 1 1 d . . . . .
H01L H 0.791637 0.575381 0.166078 0.052 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'
O O 0.0492 0.0322 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
9 -5 0 0.1875
0 -4 9 0.0917
-9 6 -1 0.1450
0 3 -9 0.0979
8 -6 -1 0.1931
-2 -7 7 0.0622
-8 6 0 0.1436
2 7 -7 0.0526
-1 -3 -5 0.1364
1 3 5 0.0867
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
C00C S001 C00K 92.09(9) . . ?
O00A P002 C00E 118.08(9) . . ?
O00A P002 C00F 117.16(8) . . ?
O00A P002 C00R 112.14(9) . . ?
C00E P002 C00F 92.96(9) . . ?
C00E P002 C00R 107.50(9) . . ?
C00R P002 C00F 107.04(9) . . ?
O00B P003 C00D 117.47(9) . . ?
O00B P003 C00J 111.99(9) . . ?
O00B P003 C00O 118.25(9) . . ?
C00J P003 C00D 107.20(9) . . ?
C00O P003 C00D 92.51(9) . . ?
C00O P003 C00J 107.42(10) . . ?
C00D C00C S001 123.52(15) . . ?
C00H C00C S001 110.66(14) . . ?
C00H C00C C00D 125.72(18) . . ?
C00C C00D P003 119.73(15) . . ?
C00L C00D P003 109.88(14) . . ?
C00L C00D C00C 130.36(19) . . ?
C00I C00E P002 129.57(17) . . ?
C00I C00E C00N 121.31(19) . . ?
C00N C00E P002 109.11(14) . . ?
C00K C00F P002 119.48(14) . . ?
C00S C00F P002 109.36(14) . . ?
C00S C00F C00K 130.98(18) . . ?
C00Y C00G C00L 120.48(19) . . ?
C00Z C00G C00L 120.22(19) . . ?
C00Z C00G C00Y 119.1(2) . . ?
C00C C00H H00H 123.4 . . ?
C00C C00H C00T 113.21(18) . . ?
C00T C00H H00H 123.4 . . ?
C00E C00I H00I 120.6 . . ?
C00E C00I C011 118.8(2) . . ?
C011 C00I H00I 120.6 . . ?
C00V C00J P003 118.50(17) . . ?
C01B C00J P003 121.95(17) . . ?
C01B C00J C00V 119.5(2) . . ?
C00F C00K S001 124.43(15) . . ?
C00T C00K S001 110.16(14) . . ?
C00T C00K C00F 125.35(18) . . ?
C00D C00L C00G 127.61(18) . . ?
C00D C00L C00Q 114.39(18) . . ?
C00G C00L C00Q 117.99(17) . . ?
C00U C00M C00S 119.27(18) . . ?
C014 C00M C00S 121.18(19) . . ?
C014 C00M C00U 119.5(2) . . ?
C00E C00N C00S 113.86(18) . . ?
C012 C00N C00E 119.79(19) . . ?
C012 C00N C00S 126.3(2) . . ?
C00Q C00O P003 109.27(14) . . ?
C00W C00O P003 129.38(17) . . ?
C00W C00O C00Q 121.33(19) . . ?
C00R C00P H00P 119.9 . . ?
C013 C00P H00P 119.9 . . ?
C013 C00P C00R 120.2(2) . . ?
C00O C00Q C00L 113.92(18) . . ?
C010 C00Q C00L 126.45(19) . . ?
C010 C00Q C00O 119.62(19) . . ?
C00P C00R P002 118.97(15) . . ?
C00P C00R C016 119.52(19) . . ?
C016 C00R P002 121.50(17) . . ?
C00F C00S C00M 125.65(18) . . ?
C00F C00S C00N 114.60(18) . . ?
C00N C00S C00M 119.73(17) . . ?
C00H C00T H00T 123.1 . . ?
C00K C00T C00H 113.86(17) . . ?
C00K C00T H00T 123.1 . . ?
C00M C00U H00U 120.0 . . ?
C015 C00U C00M 120.0(2) . . ?
C015 C00U H00U 120.0 . . ?
C00J C00V H00V 119.9 . . ?
C018 C00V C00J 120.2(2) . . ?
C018 C00V H00V 119.9 . . ?
C00O C00W H00W 120.6 . . ?
C00O C00W C01D 118.8(2) . . ?
C01D C00W H00W 120.6 . . ?
C015 C00X H00X 120.0 . . ?
C017 C00X H00X 120.0 . . ?
C017 C00X C015 120.0(2) . . ?
C00G C00Y H00Y 120.1 . . ?
C01H C00Y C00G 119.9(2) . . ?
C01H C00Y H00Y 120.1 . . ?
C00G C00Z H00Z 119.5 . . ?
C01C C00Z C00G 121.0(2) . . ?
C01C C00Z H00Z 119.5 . . ?
C00Q C010 H010 120.4 . . ?
C01A C010 C00Q 119.1(2) . . ?
C01A C010 H010 120.4 . . ?
C00I C011 H011 120.0 . . ?
C019 C011 C00I 120.1(2) . . ?
C019 C011 H011 120.0 . . ?
C00N C012 H012 120.6 . . ?
C00N C012 C019 118.7(2) . . ?
C019 C012 H012 120.6 . . ?
C00P C013 H013 120.0 . . ?
C01E C013 C00P 119.9(2) . . ?
C01E C013 H013 120.0 . . ?
C00M C014 H014 120.0 . . ?
C00M C014 C017 120.1(2) . . ?
C017 C014 H014 120.0 . . ?
C00U C015 H015 120.0 . . ?
C00X C015 C00U 120.0(2) . . ?
C00X C015 H015 120.0 . . ?
C00R C016 H016 120.0 . . ?
C01I C016 C00R 120.1(2) . . ?
C01I C016 H016 120.0 . . ?
C00X C017 C014 120.3(2) . . ?
C00X C017 H017 119.9 . . ?
C014 C017 H017 119.9 . . ?
C00V C018 H018 120.0 . . ?
C01G C018 C00V 119.9(2) . . ?
C01G C018 H018 120.0 . . ?
C011 C019 C012 121.3(2) . . ?
C011 C019 H019 119.3 . . ?
C012 C019 H019 119.3 . . ?
C010 C01A H01A 119.6 . . ?
C010 C01A C01D 120.9(2) . . ?
C01D C01A H01A 119.6 . . ?
C00J C01B H01B 120.0 . . ?
C01J C01B C00J 120.0(2) . . ?
C01J C01B H01B 120.0 . . ?
C00Z C01C H01C 120.2 . . ?
C00Z C01C C01F 119.6(2) . . ?
C01F C01C H01C 120.2 . . ?
C00W C01D H01D 119.9 . . ?
C01A C01D C00W 120.2(2) . . ?
C01A C01D H01D 119.9 . . ?
C013 C01E H01E 119.8 . . ?
C013 C01E C01I 120.5(2) . . ?
C01I C01E H01E 119.8 . . ?
C01C C01F H01F 119.9 . . ?
C01H C01F C01C 120.3(2) . . ?
C01H C01F H01F 119.9 . . ?
C018 C01G H01G 119.9 . . ?
C018 C01G C01J 120.3(2) . . ?
C01J C01G H01G 119.9 . . ?
C00Y C01H H01H 119.9 . . ?
C01F C01H C00Y 120.2(2) . . ?
C01F C01H H01H 119.9 . . ?
C016 C01I C01E 119.9(2) . . ?
C016 C01I H01I 120.1 . . ?
C01E C01I H01I 120.1 . . ?
C01B C01J H01J 120.0 . . ?
C01G C01J C01B 120.1(2) . . ?
C01G C01J H01J 120.0 . . ?
Cl05 C01K H01K 108.7 . . ?
Cl07 C01K Cl05 108.44(13) . . ?
Cl07 C01K Cl09 111.54(15) . . ?
Cl07 C01K H01K 108.7 . . ?
Cl09 C01K Cl05 110.71(14) . . ?
Cl09 C01K H01K 108.7 . . ?
Cl04 C01L Cl08 110.43(14) . . ?
Cl04 C01L H01L 108.3 . . ?
Cl06 C01L Cl04 110.48(16) . . ?
Cl06 C01L Cl08 110.80(14) . . ?
Cl06 C01L H01L 108.3 . . ?
Cl08 C01L H01L 108.3 . . ?
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
S001 C00C 1.738(2) . ?
S001 C00K 1.7442(19) . ?
P002 O00A 1.4875(14) . ?
P002 C00E 1.792(2) . ?
P002 C00F 1.821(2) . ?
P002 C00R 1.801(2) . ?
P003 O00B 1.4837(15) . ?
P003 C00D 1.822(2) . ?
P003 C00J 1.801(2) . ?
P003 C00O 1.798(2) . ?
Cl04 C01L 1.760(3) . ?
Cl05 C01K 1.774(3) . ?
Cl06 C01L 1.757(3) . ?
Cl07 C01K 1.749(3) . ?
Cl08 C01L 1.768(3) . ?
Cl09 C01K 1.750(3) . ?
C00C C00D 1.449(3) . ?
C00C C00H 1.382(3) . ?
C00D C00L 1.360(3) . ?
C00E C00I 1.389(3) . ?
C00E C00N 1.399(3) . ?
C00F C00K 1.449(3) . ?
C00F C00S 1.359(3) . ?
C00G C00L 1.481(3) . ?
C00G C00Y 1.396(3) . ?
C00G C00Z 1.389(3) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.403(3) . ?
C00I H00I 0.9300 . ?
C00I C011 1.394(3) . ?
C00J C00V 1.390(3) . ?
C00J C01B 1.389(3) . ?
C00K C00T 1.380(3) . ?
C00L C00Q 1.486(3) . ?
C00M C00S 1.487(3) . ?
C00M C00U 1.392(3) . ?
C00M C014 1.385(3) . ?
C00N C00S 1.486(3) . ?
C00N C012 1.392(3) . ?
C00O C00Q 1.399(3) . ?
C00O C00W 1.384(3) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.391(3) . ?
C00P C013 1.387(3) . ?
C00Q C010 1.391(3) . ?
C00R C016 1.395(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C015 1.392(3) . ?
C00V H00V 0.9300 . ?
C00V C018 1.388(3) . ?
C00W H00W 0.9300 . ?
C00W C01D 1.393(3) . ?
C00X H00X 0.9300 . ?
C00X C015 1.385(3) . ?
C00X C017 1.376(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C01H 1.392(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.385(3) . ?
C010 H010 0.9300 . ?
C010 C01A 1.390(3) . ?
C011 H011 0.9300 . ?
C011 C019 1.389(4) . ?
C012 H012 0.9300 . ?
C012 C019 1.397(3) . ?
C013 H013 0.9300 . ?
C013 C01E 1.376(4) . ?
C014 H014 0.9300 . ?
C014 C017 1.393(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01I 1.383(3) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01G 1.378(4) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01D 1.392(4) . ?
C01B H01B 0.9300 . ?
C01B C01J 1.388(4) . ?
C01C H01C 0.9300 . ?
C01C C01F 1.385(4) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01I 1.389(4) . ?
C01F H01F 0.9300 . ?
C01F C01H 1.382(4) . ?
C01G H01G 0.9300 . ?
C01G C01J 1.382(4) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9800 . ?
C01L H01L 0.9800 . ?
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
8.9162 -5.4293 0.1439 0.0734 0.3040 0.9498
0.4272 -3.7917 9.2560 0.2264 0.9448 -0.2368
-8.8779 5.6421 -0.7618 -0.0880 -0.3649 -0.9269
0.3371 3.3373 -9.2724 -0.2208 -0.9216 0.3191
8.4599 -5.5524 -1.4317 -0.1050 0.1535 0.9826
-1.6255 -7.0534 7.3287 -0.5525 0.8033 -0.2224
-8.2159 6.4545 0.4676 0.1769 -0.2580 -0.9498
1.6533 7.0341 -7.3325 0.5521 -0.8027 0.2256
-1.1111 -3.2654 -4.6505 -0.9023 -0.3740 0.2142
0.7363 3.4074 4.7215 0.8933 0.3703 -0.2546
