#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:20:36 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133304.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_7133304
loop_
_publ_author_name
'Haberstroh, Jan'
'Taube, Clemens'
'Fidelius, Jannis'
'Schulz, Stephen'
'Israel, Noel'
'Dmitrieva, Evgenia'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Wolf, Robert'
'Schwedtmann, Kai'
'Weigand, Jan J.'
_publ_section_title
;
 A neutral diphosphene radical: synthesis, electronic structure and white
 phosphorus activation.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8537
_journal_page_last               8540
_journal_paper_doi               10.1039/d4cc02200a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C39 H51 Cl2 N2 P2'
_chemical_formula_sum            'C39 H51 Cl2 N2 P2'
_chemical_formula_weight         680.66
_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             2020-06-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2024-04-26 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                86.498(2)
_cell_angle_beta                 73.235(2)
_cell_angle_gamma                66.584(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8940(3)
_cell_length_b                   11.6371(3)
_cell_length_c                   17.3041(2)
_cell_measurement_reflns_used    14700
_cell_measurement_temperature    99.96(12)
_cell_measurement_theta_max      76.6400
_cell_measurement_theta_min      2.6750
_cell_volume                     1923.91(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  10.00   0.50    1.00    --  -38.50  99.00 153.00   80
  2  ω     26.00  72.00   0.50    1.00    --   42.50 -99.00  46.00   92
  3  ω     80.00 107.00   0.50    4.00    --  111.00 -99.00  46.00   54
  4  ω    137.00 178.00   0.50    4.00    --  111.00  99.00 153.00   82
  5  ω   -111.00 -17.00   0.50    1.00    --  -38.50 -38.00   0.00  188
  6  ω   -109.00 -24.00   0.50    1.00    --  -38.50 -38.00  90.00  170
  7  ω     17.00 111.00   0.50    1.00    --   42.50  57.00 -60.00  188
  8  ω     39.00  64.00   0.50    1.00    --   42.50-125.00 -30.00   50
  9  ω     32.00  97.00   0.50    1.00    --   42.50-125.00-120.00  130
 10  ω     72.00  99.00   0.50    4.00    --  111.00-125.00 -60.00   54
 11  ω    107.00 149.00   0.50    4.00    --  111.00 125.00-120.00   84
 12  ω     44.00  72.00   0.50    4.00    --  111.00-125.00   0.00   56
 13  ω    120.00 176.00   0.50    4.00    --  111.00  77.00  60.00  112
 14  ω     38.00  81.00   0.50    4.00    --  111.00 -94.00 120.00   86
 15  ω     42.00  89.00   0.50    4.00    --  111.00-125.00-120.00   94
 16  ω    104.00 144.00   0.50    4.00    --  111.00  77.00 -60.00   80
 17  ω    149.00 177.00   0.50    4.00    --  111.00  77.00 -60.00   56
 18  ω     54.00 107.00   0.50    4.00    --  111.00 -94.00  90.00  106
 19  ω    110.00 135.00   0.50    4.00    --  111.00 -45.00 -60.00   50
 20  ω    104.00 130.00   0.50    4.00    --  111.00  30.00-120.00   52
 21  ω     62.00  89.00   0.50    4.00    --  111.00 -45.00 -60.00   54
 22  ω    102.00 127.00   0.50    4.00    --  111.00-144.00  62.17   50
 23  ω     43.00  88.00   0.50    4.00    --  111.00-144.00  62.17   90
 24  ω     50.00  77.00   0.50    4.00    --  111.00 -61.00-120.00   54
 25  ω     94.00 138.00   0.50    4.00    --  111.00 -61.00-120.00   88
 26  ω     66.00 177.00   0.50    4.00    --  111.00  15.00-150.00  222
 27  ω     30.00 104.00   0.50    4.00    --  111.00 -94.00  60.00  148
 28  ω     75.00 125.00   0.50    4.00    --  111.00-142.00   2.18  100
 29  ω     40.00 112.00   0.50    4.00    --  111.00-125.00 -90.00  144
 30  ω     31.00 107.00   0.50    4.00    --  111.00 -94.00   0.00  152
 31  ω    116.00 143.00   0.50    4.00    --  111.00  77.00  30.00   54
 32  ω     70.00 106.00   0.50    4.00    --  111.00 -94.00 150.00   72
 33  ω     41.00  83.00   0.50    4.00    --  111.00 -61.00 120.00   84
 34  ω     41.00 120.00   0.50    4.00    --  111.00-136.00 -55.75  158
 35  ω    102.00 178.00   0.50    4.00    --  111.00  45.00  90.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1080662000
_diffrn_orient_matrix_UB_12      -0.0434660000
_diffrn_orient_matrix_UB_13      -0.0149310000
_diffrn_orient_matrix_UB_21      -0.0943853000
_diffrn_orient_matrix_UB_22      0.0478421000
_diffrn_orient_matrix_UB_23      0.0866581000
_diffrn_orient_matrix_UB_31      -0.0729129000
_diffrn_orient_matrix_UB_32      0.1292742000
_diffrn_orient_matrix_UB_33      -0.0307429000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.290
_diffrn_reflns_theta_min         2.672
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.441
_exptl_crystal_size_min          0.377
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0421
_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)+(0.0645P)²+1.1438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7878
_reflns_number_total             8000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02200a2.cif
_cod_data_source_block           jjw1231
_cod_depositor_comments
'Adding full bibliography for 7133304--7133306.cif.'
_cod_database_code               7133304
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C72 H102 Cl4 N10 S4 P1 '
_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 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C16(H16), C23(H23), C30(H30), C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C19(H19), C20(H20), C21(H21), C33(H33), C34(H34),
 C35(H35)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.787
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
Cl1 Cl 0.40451(4) 1.05346(3) 0.85258(2) 0.02324(10) Uani 1 1 d . . . . .
Cl2 Cl 0.47407(4) 1.04974(3) 0.63797(2) 0.02651(10) Uani 1 1 d . . . . .
P1 P 0.72162(4) 0.48792(4) 0.82543(2) 0.02039(10) Uani 1 1 d . . . . .
P2 P 0.74288(4) 0.57078(3) 0.71239(2) 0.02064(10) Uani 1 1 d . . . . .
N1 N 0.60599(13) 0.80880(12) 0.67027(8) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.56025(13) 0.81187(12) 0.80147(8) 0.0179(2) Uani 1 1 d . . . . .
C1 C 0.86489(17) 0.33433(14) 0.78187(9) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.84290(17) 0.24704(15) 0.74004(10) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.70346(18) 0.27410(16) 0.72502(10) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.635404 0.352866 0.755429 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6500(2) 0.1720(2) 0.75520(13) 0.0384(4) Uani 1 1 d . . . . .
H4A H 0.709910 0.095455 0.722756 0.058 Uiso 1 1 calc R U . . .
H4B H 0.556789 0.197422 0.751299 0.058 Uiso 1 1 calc R U . . .
H4C H 0.649659 0.158673 0.810553 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7117(2) 0.29178(18) 0.63561(11) 0.0310(4) Uani 1 1 d . . . . .
H5A H 0.737884 0.360919 0.618386 0.047 Uiso 1 1 calc R U . . .
H5B H 0.622213 0.308729 0.628230 0.047 Uiso 1 1 calc R U . . .
H5C H 0.780193 0.216779 0.604099 0.047 Uiso 1 1 calc R U . . .
C6 C 0.9528(2) 0.13096(17) 0.71203(12) 0.0323(4) Uani 1 1 d . . . . .
H6 H 0.939079 0.073374 0.684137 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0813(2) 0.09988(18) 0.72484(14) 0.0402(5) Uani 1 1 d . . . . .
H7 H 1.153397 0.022434 0.705300 0.048 Uiso 1 1 calc R U . . .
C8 C 1.1022(2) 0.18450(18) 0.76687(12) 0.0356(4) Uani 1 1 d . . . . .
H8 H 1.188531 0.163031 0.775927 0.043 Uiso 1 1 calc R U . . .
C9 C 0.99571(18) 0.30159(15) 0.79590(10) 0.0249(3) Uani 1 1 d . . . . .
C10 C 1.02198(17) 0.38810(16) 0.84550(10) 0.0268(3) Uani 1 1 d . . . . .
H10 H 0.945768 0.471179 0.851103 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0175(3) 0.3406(2) 0.92992(12) 0.0438(5) Uani 1 1 d . . . . .
H11A H 0.926338 0.342168 0.956465 0.066 Uiso 1 1 calc R U . . .
H11B H 1.037499 0.393420 0.960664 0.066 Uiso 1 1 calc R U . . .
H11C H 1.086005 0.256164 0.925789 0.066 Uiso 1 1 calc R U . . .
C12 C 1.1590(2) 0.4031(2) 0.80735(14) 0.0453(5) Uani 1 1 d . . . . .
H12A H 1.235124 0.322192 0.798429 0.068 Uiso 1 1 calc R U . . .
H12B H 1.170967 0.455384 0.842905 0.068 Uiso 1 1 calc R U . . .
H12C H 1.157144 0.441133 0.756651 0.068 Uiso 1 1 calc R U . . .
C13 C 0.63032(15) 0.73273(14) 0.73312(9) 0.0178(3) Uani 1 1 d . . . . .
C14 C 0.65496(18) 0.76369(14) 0.58668(9) 0.0232(3) Uani 1 1 d . . . . .
C15 C 0.7899(2) 0.75082(16) 0.54156(11) 0.0302(4) Uani 1 1 d . . . . .
C16 C 0.8860(2) 0.78051(18) 0.57766(12) 0.0351(4) Uani 1 1 d . . . . .
H16 H 0.840176 0.799976 0.635786 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0255(2) 0.6677(2) 0.56707(17) 0.0500(6) Uani 1 1 d . . . . .
H17A H 1.008423 0.597032 0.591380 0.075 Uiso 1 1 calc R U . . .
H17B H 1.082157 0.688059 0.592693 0.075 Uiso 1 1 calc R U . . .
H17C H 1.073144 0.647331 0.510489 0.075 Uiso 1 1 calc R U . . .
C18 C 0.9091(2) 0.8965(2) 0.54131(14) 0.0428(5) Uani 1 1 d . . . . .
H18A H 0.950587 0.881072 0.483909 0.064 Uiso 1 1 calc R U . . .
H18B H 0.970049 0.913717 0.564972 0.064 Uiso 1 1 calc R U . . .
H18C H 0.820975 0.967365 0.552324 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8337(2) 0.70804(19) 0.46064(12) 0.0418(5) Uani 1 1 d . . . . .
H19 H 0.921930 0.699165 0.428352 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7480(3) 0.67905(19) 0.42843(12) 0.0464(6) Uani 1 1 d . . . . .
H20 H 0.779282 0.650395 0.374417 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6162(3) 0.69132(18) 0.47416(13) 0.0415(5) Uani 1 1 d . . . . .
H21 H 0.560710 0.670275 0.450580 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5648(2) 0.73498(16) 0.55555(11) 0.0306(4) Uani 1 1 d . . . . .
C23 C 0.4206(2) 0.74874(19) 0.60656(13) 0.0374(4) Uani 1 1 d . . . . .
H23 H 0.402670 0.789065 0.659059 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4125(3) 0.6209(2) 0.6218(2) 0.0684(9) Uani 1 1 d . . . . .
H24A H 0.427650 0.580044 0.571321 0.103 Uiso 1 1 calc R U . . .
H24B H 0.321962 0.632090 0.656911 0.103 Uiso 1 1 calc R U . . .
H24C H 0.482919 0.570293 0.646703 0.103 Uiso 1 1 calc R U . . .
C25 C 0.3086(3) 0.8339(2) 0.56777(16) 0.0513(6) Uani 1 1 d . . . . .
H25A H 0.315382 0.913750 0.559688 0.077 Uiso 1 1 calc R U . . .
H25B H 0.217706 0.845580 0.602712 0.077 Uiso 1 1 calc R U . . .
H25C H 0.322471 0.795661 0.516612 0.077 Uiso 1 1 calc R U . . .
C26 C 0.52371(16) 0.93203(14) 0.69989(10) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.49510(15) 0.93398(14) 0.78082(9) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.55727(16) 0.77691(14) 0.88304(9) 0.0197(3) Uani 1 1 d . . . . .
C29 C 0.45084(18) 0.74010(15) 0.92738(10) 0.0258(3) Uani 1 1 d . . . . .
C30 C 0.33365(19) 0.74599(18) 0.89493(13) 0.0337(4) Uani 1 1 d . . . . .
H30 H 0.353739 0.770680 0.839019 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1938(2) 0.8471(2) 0.94363(17) 0.0481(6) Uani 1 1 d . . . . .
H31A H 0.172196 0.825840 0.998997 0.072 Uiso 1 1 calc R U . . .
H31B H 0.121062 0.851501 0.921305 0.072 Uiso 1 1 calc R U . . .
H31C H 0.200967 0.926910 0.940948 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3242(2) 0.6188(2) 0.89378(17) 0.0476(6) Uani 1 1 d . . . . .
H32A H 0.410434 0.558949 0.860046 0.071 Uiso 1 1 calc R U . . .
H32B H 0.249000 0.626365 0.872816 0.071 Uiso 1 1 calc R U . . .
H32C H 0.307333 0.591133 0.947770 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4564(2) 0.69947(17) 1.00453(11) 0.0350(4) Uani 1 1 d . . . . .
H33 H 0.388192 0.673590 1.036110 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5616(2) 0.69733(17) 1.03429(10) 0.0358(4) Uani 1 1 d . . . . .
H34 H 0.565829 0.666562 1.084754 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6608(2) 0.74022(17) 0.99026(10) 0.0314(4) Uani 1 1 d . . . . .
H35 H 0.729361 0.740120 1.012193 0.038 Uiso 1 1 calc R U . . .
C36 C 0.65988(17) 0.78373(15) 0.91341(10) 0.0229(3) Uani 1 1 d . . . . .
C37 C 0.76407(18) 0.83780(16) 0.86694(10) 0.0261(3) Uani 1 1 d . . . . .
H37 H 0.733498 0.877854 0.820463 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7652(2) 0.93908(18) 0.91886(13) 0.0360(4) Uani 1 1 d . . . . .
H38A H 0.671543 0.999933 0.940706 0.054 Uiso 1 1 calc R U . . .
H38B H 0.821891 0.979633 0.886139 0.054 Uiso 1 1 calc R U . . .
H38C H 0.802956 0.901195 0.962279 0.054 Uiso 1 1 calc R U . . .
C39 C 0.9114(2) 0.73646(19) 0.83425(13) 0.0376(4) Uani 1 1 d . . . . .
H39A H 0.944383 0.695625 0.878564 0.056 Uiso 1 1 calc R U . . .
H39B H 0.972799 0.774297 0.803791 0.056 Uiso 1 1 calc R U . . .
H39C H 0.909451 0.675862 0.799894 0.056 Uiso 1 1 calc R U . . .
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'
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'
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
-1 -7 -1 0.1782
-5 2 -8 0.1733
-6 1 -6 0.1771
-2 -7 2 0.1788
-7 -4 -1 0.2052
2 7 -4 0.1996
-6 -3 2 0.2016
-5 -2 5 0.2052
-1 4 -10 0.1757
-1 6 3 0.2220
-2 6 -5 0.2052
-1 -7 -2 0.1955
3 7 4 0.2146
6 5 7 0.1980
6 6 3 0.1749
-5 -7 -1 0.2177
-1 -7 3 0.1732
7 4 1 0.1836
-5 2 -2 0.1986
3 5 -7 0.1800
2 -6 5 0.1818
5 -3 0 0.2151
1 4 -9 0.1756
0 5 -8 0.1741
-3 4 2 0.2164
-3 0 8 0.2088
0 -5 8 0.1997
-1 0 10 0.2067
2 -6 -1 0.1868
-1 -3 -10 0.2718
1 2 11 0.2083
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 P1 P2 93.13(5) . . ?
C13 P2 P1 106.08(5) . . ?
C13 N1 C14 123.97(12) . . ?
C13 N1 C26 110.12(12) . . ?
C26 N1 C14 125.85(12) . . ?
C13 N2 C27 110.12(12) . . ?
C13 N2 C28 125.93(12) . . ?
C27 N2 C28 123.92(13) . . ?
C2 C1 P1 121.61(12) . . ?
C9 C1 P1 118.75(12) . . ?
C9 C1 C2 119.49(14) . . ?
C1 C2 C3 122.45(14) . . ?
C6 C2 C1 118.92(15) . . ?
C6 C2 C3 118.63(15) . . ?
C2 C3 H3 107.7 . . ?
C2 C3 C4 111.86(15) . . ?
C2 C3 C5 111.59(14) . . ?
C4 C3 H3 107.7 . . ?
C4 C3 C5 110.13(15) . . ?
C5 C3 H3 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6 119.3 . . ?
C7 C6 C2 121.45(16) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.66(17) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.97(17) . . ?
C9 C8 H8 119.5 . . ?
C1 C9 C10 121.72(14) . . ?
C8 C9 C1 119.50(15) . . ?
C8 C9 C10 118.71(15) . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C11 109.42(15) . . ?
C9 C10 C12 113.88(15) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.86(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 P2 119.92(11) . . ?
N2 C13 P2 135.17(11) . . ?
N2 C13 N1 104.78(12) . . ?
C15 C14 N1 118.28(15) . . ?
C22 C14 N1 117.75(15) . . ?
C22 C14 C15 123.97(16) . . ?
C14 C15 C16 122.59(16) . . ?
C19 C15 C14 116.88(19) . . ?
C19 C15 C16 120.53(18) . . ?
C15 C16 H16 107.8 . . ?
C15 C16 C17 111.45(18) . . ?
C15 C16 C18 110.81(16) . . ?
C17 C16 H16 107.8 . . ?
C17 C16 C18 111.04(17) . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 119.7 . . ?
C20 C19 C15 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.55(18) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C14 C22 C21 116.02(19) . . ?
C14 C22 C23 122.31(16) . . ?
C21 C22 C23 121.67(18) . . ?
C22 C23 H23 107.7 . . ?
C22 C23 C24 111.21(18) . . ?
C22 C23 C25 110.88(19) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 111.43(19) . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 Cl2 122.04(12) . . ?
C27 C26 Cl2 130.51(13) . . ?
C27 C26 N1 107.45(13) . . ?
N2 C27 Cl1 120.90(12) . . ?
C26 C27 Cl1 131.53(12) . . ?
C26 C27 N2 107.53(13) . . ?
C29 C28 N2 118.23(14) . . ?
C36 C28 N2 117.76(14) . . ?
C36 C28 C29 124.01(15) . . ?
C28 C29 C30 122.22(15) . . ?
C33 C29 C28 116.53(17) . . ?
C33 C29 C30 121.24(16) . . ?
C29 C30 H30 107.7 . . ?
C29 C30 C31 110.44(17) . . ?
C29 C30 C32 111.97(17) . . ?
C31 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C32 C30 C31 111.14(16) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 119.6 . . ?
C34 C33 C29 120.81(17) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.91(16) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.08(18) . . ?
C36 C35 H35 119.5 . . ?
C28 C36 C37 122.53(14) . . ?
C35 C36 C28 116.40(16) . . ?
C35 C36 C37 121.05(15) . . ?
C36 C37 H37 107.6 . . ?
C36 C37 C38 111.06(15) . . ?
C36 C37 C39 112.31(15) . . ?
C38 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C39 C37 C38 110.59(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
Cl1 C27 1.6919(15) . ?
Cl2 C26 1.6980(15) . ?
P1 P2 2.1202(5) . ?
P1 C1 1.8621(16) . ?
P2 C13 1.7822(15) . ?
N1 C13 1.3779(19) . ?
N1 C14 1.4414(19) . ?
N1 C26 1.3877(19) . ?
N2 C13 1.3723(19) . ?
N2 C27 1.3904(19) . ?
N2 C28 1.4397(19) . ?
C1 C2 1.413(2) . ?
C1 C9 1.411(2) . ?
C2 C3 1.520(2) . ?
C2 C6 1.397(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.524(2) . ?
C3 C5 1.530(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(2) . ?
C9 C10 1.519(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.525(3) . ?
C10 C12 1.522(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.404(3) . ?
C14 C22 1.398(2) . ?
C15 C16 1.515(3) . ?
C15 C19 1.395(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.533(3) . ?
C16 C18 1.535(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.367(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.401(3) . ?
C22 C23 1.513(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.527(3) . ?
C23 C25 1.534(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.344(2) . ?
C28 C29 1.399(2) . ?
C28 C36 1.395(2) . ?
C29 C30 1.513(3) . ?
C29 C33 1.399(3) . ?
C30 H30 0.9800 . ?
C30 C31 1.540(3) . ?
C30 C32 1.525(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(2) . ?
C36 C37 1.520(2) . ?
C37 H37 0.9800 . ?
C37 C38 1.531(2) . ?
C37 C39 1.530(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C26 C27 Cl1 -2.6(3) . . . . ?
Cl2 C26 C27 N2 179.48(12) . . . . ?
P1 P2 C13 N1 -170.93(10) . . . . ?
P1 P2 C13 N2 14.01(17) . . . . ?
P1 C1 C2 C3 2.3(2) . . . . ?
P1 C1 C2 C6 -177.04(13) . . . . ?
P1 C1 C9 C8 177.07(14) . . . . ?
P1 C1 C9 C10 0.1(2) . . . . ?
P2 P1 C1 C2 -79.90(13) . . . . ?
P2 P1 C1 C9 104.38(12) . . . . ?
N1 C14 C15 C16 1.0(2) . . . . ?
N1 C14 C15 C19 -179.43(15) . . . . ?
N1 C14 C22 C21 -179.93(14) . . . . ?
N1 C14 C22 C23 -0.5(2) . . . . ?
N1 C26 C27 Cl1 178.16(12) . . . . ?
N1 C26 C27 N2 0.26(17) . . . . ?
N2 C28 C29 C30 -5.0(2) . . . . ?
N2 C28 C29 C33 176.18(14) . . . . ?
N2 C28 C36 C35 -175.26(14) . . . . ?
N2 C28 C36 C37 6.0(2) . . . . ?
C1 C2 C3 C4 -126.05(17) . . . . ?
C1 C2 C3 C5 110.07(18) . . . . ?
C1 C2 C6 C7 0.4(3) . . . . ?
C1 C9 C10 C11 102.35(19) . . . . ?
C1 C9 C10 C12 -134.27(18) . . . . ?
C2 C1 C9 C8 1.3(2) . . . . ?
C2 C1 C9 C10 -175.70(15) . . . . ?
C2 C6 C7 C8 0.6(3) . . . . ?
C3 C2 C6 C7 -178.97(19) . . . . ?
C6 C2 C3 C4 53.3(2) . . . . ?
C6 C2 C3 C5 -70.6(2) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C7 C8 C9 C1 -0.3(3) . . . . ?
C7 C8 C9 C10 176.80(19) . . . . ?
C8 C9 C10 C11 -74.6(2) . . . . ?
C8 C9 C10 C12 48.7(2) . . . . ?
C9 C1 C2 C3 178.04(15) . . . . ?
C9 C1 C2 C6 -1.3(2) . . . . ?
C13 N1 C14 C15 -86.51(19) . . . . ?
C13 N1 C14 C22 93.29(18) . . . . ?
C13 N1 C26 Cl2 -179.80(11) . . . . ?
C13 N1 C26 C27 -0.50(17) . . . . ?
C13 N2 C27 Cl1 -178.11(11) . . . . ?
C13 N2 C27 C26 0.06(17) . . . . ?
C13 N2 C28 C29 -90.77(19) . . . . ?
C13 N2 C28 C36 90.18(18) . . . . ?
C14 N1 C13 P2 6.6(2) . . . . ?
C14 N1 C13 N2 -176.97(14) . . . . ?
C14 N1 C26 Cl2 -2.4(2) . . . . ?
C14 N1 C26 C27 176.93(14) . . . . ?
C14 C15 C16 C17 123.72(19) . . . . ?
C14 C15 C16 C18 -112.08(19) . . . . ?
C14 C15 C19 C20 -0.8(3) . . . . ?
C14 C22 C23 C24 -111.0(2) . . . . ?
C14 C22 C23 C25 124.42(18) . . . . ?
C15 C14 C22 C21 -0.1(2) . . . . ?
C15 C14 C22 C23 179.26(16) . . . . ?
C15 C19 C20 C21 0.2(3) . . . . ?
C16 C15 C19 C20 178.80(17) . . . . ?
C19 C15 C16 C17 -55.9(2) . . . . ?
C19 C15 C16 C18 68.3(2) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 C14 -0.5(3) . . . . ?
C20 C21 C22 C23 -179.89(18) . . . . ?
C21 C22 C23 C24 68.4(3) . . . . ?
C21 C22 C23 C25 -56.2(2) . . . . ?
C22 C14 C15 C16 -178.82(16) . . . . ?
C22 C14 C15 C19 0.8(2) . . . . ?
C26 N1 C13 P2 -175.88(11) . . . . ?
C26 N1 C13 N2 0.52(16) . . . . ?
C26 N1 C14 C15 96.40(18) . . . . ?
C26 N1 C14 C22 -83.8(2) . . . . ?
C27 N2 C13 P2 175.22(13) . . . . ?
C27 N2 C13 N1 -0.35(16) . . . . ?
C27 N2 C28 C29 91.70(18) . . . . ?
C27 N2 C28 C36 -87.35(18) . . . . ?
C28 N2 C13 P2 -2.6(2) . . . . ?
C28 N2 C13 N1 -178.17(13) . . . . ?
C28 N2 C27 Cl1 -0.2(2) . . . . ?
C28 N2 C27 C26 177.93(14) . . . . ?
C28 C29 C30 C31 -112.0(2) . . . . ?
C28 C29 C30 C32 123.59(19) . . . . ?
C28 C29 C33 C34 0.4(3) . . . . ?
C28 C36 C37 C38 127.57(17) . . . . ?
C28 C36 C37 C39 -108.01(18) . . . . ?
C29 C28 C36 C35 5.7(2) . . . . ?
C29 C28 C36 C37 -173.02(15) . . . . ?
C29 C33 C34 C35 2.8(3) . . . . ?
C30 C29 C33 C34 -178.41(17) . . . . ?
C33 C29 C30 C31 66.8(2) . . . . ?
C33 C29 C30 C32 -57.7(2) . . . . ?
C33 C34 C35 C36 -1.8(3) . . . . ?
C34 C35 C36 C28 -2.3(2) . . . . ?
C34 C35 C36 C37 176.50(16) . . . . ?
C35 C36 C37 C38 -51.1(2) . . . . ?
C35 C36 C37 C39 73.3(2) . . . . ?
C36 C28 C29 C30 173.96(15) . . . . ?
C36 C28 C29 C33 -4.8(2) . . . . ?
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
-1.2154 -7.3329 -0.5276 0.4579 -0.2818 -0.8431
-4.8366 1.7339 -7.7636 0.5632 -0.1333 0.8155
-5.7781 0.9598 -6.1895 0.6751 0.0549 0.7357
-2.2001 -7.3187 2.1084 0.5244 0.0402 -0.8505
-6.8033 -4.0815 -0.7327 0.9236 0.3834 -0.0091
1.5797 6.8722 -4.0157 -0.4095 -0.1683 0.8967
-6.1701 -2.9741 2.4224 0.7599 0.6500 -0.0091
-4.9315 -1.5806 5.3446 0.5218 0.8530 -0.0091
-0.5467 3.5646 -9.5525 0.0468 -0.6057 0.7943
-0.5495 6.2010 3.0448 -0.2556 0.6124 0.7481
-1.5680 5.7108 -4.7939 -0.0072 0.0058 1.0000
-0.5653 -6.9661 -2.0716 0.3948 -0.4594 -0.7956
2.8916 7.1978 3.9976 -0.6850 0.4179 0.5968
6.1000 4.9403 6.6017 -0.9725 0.2327 -0.0091
6.4786 5.5168 3.1032 -0.9862 -0.0786 0.1454
-5.1372 -6.9061 -0.9751 0.8699 0.0700 -0.4882
-0.9596 -6.9990 3.1681 0.3606 0.0303 -0.9322
6.8324 3.9787 0.8212 -0.9236 -0.3834 -0.0091
-5.4831 1.9922 -1.8268 0.5332 0.4545 0.7135
3.0269 4.5871 -7.1700 -0.4194 -0.6876 0.5927
1.5694 -5.6748 4.9418 0.0033 0.0086 -1.0000
4.6592 -2.8775 -0.3502 -0.3732 -0.6078 -0.7009
1.1672 3.9562 -8.9234 -0.1649 -0.6942 0.7007
0.2284 4.8821 -8.1068 -0.1158 -0.4905 0.8637
-3.4119 4.0488 1.9088 0.1642 0.6811 0.7135
-3.2379 0.0655 7.6596 0.2327 0.9725 0.0091
-0.1156 -4.9694 7.9717 0.1095 0.4640 -0.8791
-0.6873 -0.0831 10.3445 -0.0766 0.9573 -0.2786
1.9984 -5.6404 -0.7188 0.0399 -0.5208 -0.8528
-0.9546 -2.9968 -10.0427 0.3834 -0.9236 -0.0091
1.2213 1.9779 10.7507 -0.3785 0.9110 -0.1639
