#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:51:16 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704844.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_7704844
loop_
_publ_author_name
'Fokwa, Hilary D.'
'Vidlak, Julia F.'
'Weinberg, Sophie C.'
'Duplessis, Isaiah D.'
'Schley, Nathan D.'
'Johnson, Miles W.'
_publ_section_title
;
 Study and modular synthesis of unsymmetrical bis(phosphino)pyrrole
 ligands.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9957
_journal_page_last               9960
_journal_paper_doi               10.1039/d0dt02063j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C22 H27 Cl2 N P2 Pt'
_chemical_formula_sum            'C22 H27 Cl2 N P2 Pt'
_chemical_formula_weight         633.37
_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             2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.565(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9874(2)
_cell_length_b                   16.6163(3)
_cell_length_c                   14.1086(3)
_cell_measurement_reflns_used    14762
_cell_measurement_temperature    99.96(12)
_cell_measurement_theta_max      29.6330
_cell_measurement_theta_min      3.1510
_cell_volume                     2320.99(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      99.96(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  87.00   1.00   15.00    --   17.49   0.00-150.00  139
  2  ω     -9.00  85.00   1.00   15.00    --   17.49  77.00  60.00   94
  3  ω      1.00  85.00   1.00   15.00    --   17.49  57.00   0.00   84
  4  ω     35.00  90.00   1.00   15.00    --   17.49 178.00 120.00   55
  5  ω    -69.00 -21.00   1.00   15.00    --  -17.73 122.00  88.00   48
  6  ω     35.00  60.00   1.00   15.00    --   17.49 178.00 -90.00   25
  7  ω     -1.00  87.00   1.00   15.00    --   17.49  38.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0385086000
_diffrn_orient_matrix_UB_12      0.0286049000
_diffrn_orient_matrix_UB_13      0.0293409000
_diffrn_orient_matrix_UB_21      -0.0413825000
_diffrn_orient_matrix_UB_22      0.0313592000
_diffrn_orient_matrix_UB_23      -0.0217449000
_diffrn_orient_matrix_UB_31      -0.0440750000
_diffrn_orient_matrix_UB_32      -0.0044761000
_diffrn_orient_matrix_UB_33      0.0351667000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.948
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.422
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1232
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+0.2026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5548
_reflns_number_total             6054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02063j2.cif
_cod_data_source_block           scw-ii-31
_cod_depositor_comments
'Adding full bibliography for 7704840--7704845.cif.'
_cod_database_code               7704844
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C22H27Cl2NP2Pt
_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 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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:
 C5(H5), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_olex2_date_sample_data_collection 2019-04-23
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 2.978
_oxdiff_exptl_absorpt_empirical_full_min 0.557
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
Pt1 Pt 0.32239(2) 0.31905(2) 0.27574(2) 0.00684(4) Uani 1 1 d . . . . .
Cl1 Cl 0.09540(6) 0.28493(4) 0.28327(5) 0.01249(13) Uani 1 1 d . . . . .
Cl2 Cl 0.39291(6) 0.18661(4) 0.31990(5) 0.01136(13) Uani 1 1 d . . . . .
P1 P 0.26216(6) 0.44386(4) 0.23734(5) 0.00843(14) Uani 1 1 d . . . . .
P2 P 0.53653(6) 0.35396(4) 0.27237(5) 0.00789(13) Uani 1 1 d . . . . .
N1 N 0.4101(2) 0.49768(13) 0.24122(16) 0.0096(5) Uani 1 1 d . . . . .
C1 C 0.5364(2) 0.46002(15) 0.25393(18) 0.0098(5) Uani 1 1 d . . . . .
C2 C 0.6318(3) 0.51748(16) 0.2442(2) 0.0151(6) Uani 1 1 d . . . . .
H2 H 0.724650 0.509325 0.250050 0.018 Uiso 1 1 calc R . . . .
C3 C 0.5643(3) 0.59133(17) 0.2236(2) 0.0154(6) Uani 1 1 d . . . . .
H3 H 0.604489 0.640387 0.212879 0.019 Uiso 1 1 calc R . . . .
C4 C 0.4293(3) 0.57771(16) 0.22232(19) 0.0121(5) Uani 1 1 d . . . . .
H4 H 0.361527 0.616197 0.210600 0.015 Uiso 1 1 calc R . . . .
C5 C 0.1757(3) 0.50175(16) 0.3222(2) 0.0138(6) Uani 1 1 d . . . . .
H5 H 0.200404 0.558250 0.314672 0.017 Uiso 1 1 calc R . . . .
C6 C 0.0216(3) 0.49814(18) 0.3059(3) 0.0254(8) Uani 1 1 d . . . . .
H6A H -0.010615 0.519469 0.243819 0.038 Uiso 1 1 calc GR . . . .
H6B H -0.014149 0.529416 0.353957 0.038 Uiso 1 1 calc GR . . . .
H6C H -0.007287 0.443255 0.309584 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.2325(3) 0.47782(18) 0.4240(2) 0.0228(7) Uani 1 1 d . . . . .
H7A H 0.203464 0.424274 0.436723 0.034 Uiso 1 1 calc GR . . . .
H7B H 0.200400 0.514614 0.468398 0.034 Uiso 1 1 calc GR . . . .
H7C H 0.329384 0.479515 0.430970 0.034 Uiso 1 1 calc GR . . . .
C8 C 0.1805(3) 0.46215(16) 0.11538(19) 0.0135(6) Uani 1 1 d . . . . .
H8 H 0.152788 0.518745 0.110764 0.016 Uiso 1 1 calc R . . . .
C9 C 0.2813(3) 0.44784(18) 0.0438(2) 0.0213(7) Uani 1 1 d . . . . .
H9A H 0.358020 0.482533 0.058976 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.238522 0.459306 -0.019736 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.310475 0.392745 0.047401 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.0546(3) 0.41011(18) 0.0873(2) 0.0216(7) Uani 1 1 d . . . . .
H10A H 0.079622 0.354298 0.090182 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.015271 0.423346 0.023406 0.032 Uiso 1 1 calc GR . . . .
H10C H -0.009910 0.420135 0.130695 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.6473(3) 0.33317(15) 0.38127(19) 0.0085(5) Uani 1 1 d . . . . .
C12 C 0.5948(3) 0.32970(16) 0.4678(2) 0.0130(6) Uani 1 1 d . . . . .
H12 H 0.502716 0.337262 0.468893 0.016 Uiso 1 1 calc R . . . .
C13 C 0.6788(3) 0.31501(16) 0.5525(2) 0.0158(6) Uani 1 1 d . . . . .
H13 H 0.643195 0.312550 0.610058 0.019 Uiso 1 1 calc R . . . .
C14 C 0.8160(3) 0.30404(16) 0.5509(2) 0.0155(6) Uani 1 1 d . . . . .
H14 H 0.872473 0.294154 0.607489 0.019 Uiso 1 1 calc R . . . .
C15 C 0.8691(3) 0.30773(17) 0.4654(2) 0.0160(6) Uani 1 1 d . . . . .
H15 H 0.961338 0.300755 0.464845 0.019 Uiso 1 1 calc R . . . .
C16 C 0.7858(3) 0.32175(15) 0.3807(2) 0.0129(6) Uani 1 1 d . . . . .
H16 H 0.822020 0.323565 0.323270 0.015 Uiso 1 1 calc R . . . .
C17 C 0.6182(3) 0.31052(15) 0.17686(19) 0.0103(5) Uani 1 1 d . . . . .
C18 C 0.6564(3) 0.23012(16) 0.18194(19) 0.0123(5) Uani 1 1 d . . . . .
H18 H 0.640288 0.198944 0.234013 0.015 Uiso 1 1 calc R . . . .
C19 C 0.7186(3) 0.19645(16) 0.1089(2) 0.0149(6) Uani 1 1 d . . . . .
H19 H 0.744711 0.142698 0.112363 0.018 Uiso 1 1 calc R . . . .
C20 C 0.7417(3) 0.24239(17) 0.03150(19) 0.0141(6) Uani 1 1 d . . . . .
H20 H 0.783737 0.219508 -0.017027 0.017 Uiso 1 1 calc R . . . .
C21 C 0.7029(3) 0.32241(17) 0.0254(2) 0.0184(6) Uani 1 1 d . . . . .
H21 H 0.718521 0.353126 -0.027157 0.022 Uiso 1 1 calc R . . . .
C22 C 0.6406(3) 0.35659(17) 0.09786(19) 0.0140(6) Uani 1 1 d . . . . .
H22 H 0.613794 0.410217 0.093780 0.017 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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 23 2 0.0546
-1 -23 -2 0.0486
-8 -17 9 0.1113
8 17 -9 0.1113
5 -19 -11 0.0944
-5 19 11 0.0944
11 0 10 0.0965
-11 0 -10 0.0625
0 4 -19 0.0478
0 -4 19 0.0708
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
Cl1 Pt1 Cl2 91.10(2) . . ?
P1 Pt1 Cl1 90.25(2) . . ?
P1 Pt1 Cl2 178.26(2) . . ?
P1 Pt1 P2 88.94(2) . . ?
P2 Pt1 Cl1 178.21(2) . . ?
P2 Pt1 Cl2 89.68(2) . . ?
N1 P1 Pt1 105.98(8) . . ?
N1 P1 C5 100.49(11) . . ?
N1 P1 C8 102.58(11) . . ?
C5 P1 Pt1 117.92(9) . . ?
C8 P1 Pt1 117.40(9) . . ?
C8 P1 C5 109.65(13) . . ?
C1 P2 Pt1 106.21(8) . . ?
C1 P2 C11 107.59(12) . . ?
C1 P2 C17 106.07(12) . . ?
C11 P2 Pt1 114.56(9) . . ?
C11 P2 C17 105.72(12) . . ?
C17 P2 Pt1 116.12(9) . . ?
C1 N1 P1 121.83(17) . . ?
C4 N1 P1 129.61(18) . . ?
C4 N1 C1 108.1(2) . . ?
N1 C1 P2 116.41(18) . . ?
C2 C1 P2 135.9(2) . . ?
C2 C1 N1 107.6(2) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.9(2) . . ?
C3 C2 H2 126.1 . . ?
C2 C3 H3 126.2 . . ?
C4 C3 C2 107.6(2) . . ?
C4 C3 H3 126.2 . . ?
N1 C4 H4 125.6 . . ?
C3 C4 N1 108.7(2) . . ?
C3 C4 H4 125.6 . . ?
P1 C5 H5 106.5 . . ?
C6 C5 P1 115.6(2) . . ?
C6 C5 H5 106.5 . . ?
C7 C5 P1 109.19(18) . . ?
C7 C5 H5 106.5 . . ?
C7 C5 C6 112.0(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 108.0 . . ?
C9 C8 P1 110.06(18) . . ?
C9 C8 H8 108.0 . . ?
C10 C8 P1 113.44(19) . . ?
C10 C8 H8 108.0 . . ?
C10 C8 C9 109.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 119.7(2) . . ?
C12 C11 C16 119.2(2) . . ?
C16 C11 P2 121.2(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P2 119.4(2) . . ?
C18 C17 C22 119.9(2) . . ?
C22 C17 P2 120.7(2) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
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
Pt1 Cl1 2.3528(6) . ?
Pt1 Cl2 2.3689(6) . ?
Pt1 P1 2.2069(7) . ?
Pt1 P2 2.2225(6) . ?
P1 N1 1.722(2) . ?
P1 C5 1.838(3) . ?
P1 C8 1.830(3) . ?
P2 C1 1.781(3) . ?
P2 C11 1.805(3) . ?
P2 C17 1.814(3) . ?
N1 C1 1.399(3) . ?
N1 C4 1.375(3) . ?
C1 C2 1.369(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.527(4) . ?
C5 C7 1.526(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.536(4) . ?
C8 C10 1.535(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.392(4) . ?
C11 C16 1.397(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(4) . ?
C17 C22 1.394(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9300 . ?
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
1.0000 23.0000 2.0000 0.7551 0.6364 -0.0767
-1.0000 -23.0000 -2.0000 -0.7551 -0.6364 0.0767
-8.0000 -17.0000 9.0000 -0.5303 -0.3978 0.7452
8.0000 17.0000 -9.0000 0.5303 0.3978 -0.7452
5.0000 -19.0000 -11.0000 -0.6737 -0.5635 -0.5222
-5.0000 19.0000 11.0000 0.6737 0.5635 0.5222
11.0000 0.0000 10.0000 0.7170 -0.6727 -0.1332
-11.0000 -0.0000 -10.0000 -0.7170 0.6727 0.1332
-0.0000 4.0000 -19.0000 -0.4431 0.5386 -0.6861
0.0000 -4.0000 19.0000 0.4431 -0.5386 0.6861
