#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:44:03 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705114.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_7705114
loop_
_publ_author_name
'Saab, Marina'
'Nelson, David J.'
'Tzouras, Nikolaos V.'
'A C A Bayrakdar, Tahani'
'Nolan, Steven P.'
'Nahra, Fady'
'Van Hecke, Kristof'
_publ_section_title
;
 Straightforward access to chalcogenoureas derived from N-heterocyclic
 carbenes and their coordination chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12068
_journal_page_last               12081
_journal_paper_doi               10.1039/d0dt02558e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H40 Cl Cu N2 Se'
_chemical_formula_sum            'C29 H40 Cl Cu N2 Se'
_chemical_formula_weight         594.59
_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             2019-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.611(2)
_cell_angle_beta                 94.598(2)
_cell_angle_gamma                107.181(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5955(2)
_cell_length_b                   9.2596(2)
_cell_length_c                   19.3041(4)
_cell_measurement_reflns_used    12379
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.0440
_cell_measurement_theta_min      2.8300
_cell_volume                     1421.74(6)
_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 (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      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  83.00   1.00   22.00    --   10.33  57.00  90.00  101
  2  ω    -63.00  38.00   1.00   22.00    --   10.33 -57.00 -60.00  101
  3  ω    -18.00  83.00   1.00   22.00    --   10.33  57.00-120.00  101
  4  ω    -44.00  21.00   1.00   22.00    --  -11.26  77.00-180.00   65
  5  ω    -18.00  83.00   1.00   22.00    --   10.33  57.00 -30.00  101
  6  ω    -15.00  51.00   1.00   22.00    --   10.33 -99.00  90.00   66
  7  ω    -15.00  51.00   1.00   22.00    --   10.33 -99.00  30.00   66
  8  ω      7.00  67.00   1.00   22.00    --   10.33-126.00 -83.00   60
  9  ω    -42.00  43.00   1.00   22.00    --   10.33 -77.00-180.00   85
 10  ω    -44.00  -7.00   1.00   22.00    --  -11.26  77.00  90.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0136623000
_diffrn_orient_matrix_UB_12      -0.0386636000
_diffrn_orient_matrix_UB_13      0.0269710000
_diffrn_orient_matrix_UB_21      -0.0135470000
_diffrn_orient_matrix_UB_22      -0.0694493000
_diffrn_orient_matrix_UB_23      -0.0265360000
_diffrn_orient_matrix_UB_31      0.0852069000
_diffrn_orient_matrix_UB_32      0.0221478000
_diffrn_orient_matrix_UB_33      -0.0027415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.740
_diffrn_reflns_theta_min         2.508
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.356
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0388
_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)+(0.0277P)²+1.2357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5777
_reflns_number_total             7297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02558e2.cif
_cod_data_source_block           ms251-1
_cod_depositor_comments
'Adding full bibliography for 7705109--7705119.cif.'
_cod_database_code               7705114
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C29 H40 Cl CU N2 Se'
_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   0.872
_shelx_estimated_absorpt_t_min   0.388
_reflns_odcompleteness_completeness 99.93
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16B,H16A,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_date_sample_data_collection 2019-11-26
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.745
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
Se1 Se 0.59928(3) 0.42090(3) 0.31869(2) 0.02073(7) Uani 1 1 d . . . . .
Cu1 Cu 0.60462(4) 0.22471(3) 0.22881(2) 0.02093(8) Uani 1 1 d . . . . .
Cl1 Cl 0.63361(8) 0.01963(7) 0.16757(3) 0.02561(14) Uani 1 1 d . . . . .
N1 N 0.4610(2) 0.6623(2) 0.30867(10) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.4462(2) 0.5174(2) 0.20370(10) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.4968(3) 0.5366(3) 0.27391(12) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.3789(3) 0.6342(3) 0.19371(12) 0.0154(4) Uani 1 1 d . . . . .
C3 C 0.3877(3) 0.7240(3) 0.25907(12) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.3396(3) 0.8661(3) 0.28168(13) 0.0212(5) Uani 1 1 d . . . . .
H4A H 0.263298 0.850073 0.316619 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.285646 0.887172 0.239877 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.438014 0.954818 0.303428 0.032 Uiso 1 1 calc GR . . . .
C5 C 0.3200(3) 0.6453(3) 0.12100(12) 0.0189(5) Uani 1 1 d . . . . .
H5A H 0.410351 0.656108 0.092479 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.282184 0.736244 0.124834 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.228795 0.551018 0.097767 0.028 Uiso 1 1 calc GR . . . .
C6 C 0.4667(3) 0.4027(3) 0.14526(12) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.3305(3) 0.2705(3) 0.11443(12) 0.0168(5) Uani 1 1 d . . . . .
C8 C 0.3513(3) 0.1678(3) 0.05501(12) 0.0199(5) Uani 1 1 d . . . . .
H8 H 0.262497 0.076379 0.032825 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4979(3) 0.1964(3) 0.02785(13) 0.0214(5) Uani 1 1 d . . . . .
H9 H 0.508834 0.124909 -0.012812 0.026 Uiso 1 1 calc R . . . .
C10 C 0.6295(3) 0.3286(3) 0.05940(12) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.730088 0.346191 0.040294 0.023 Uiso 1 1 calc R . . . .
C11 C 0.6166(3) 0.4359(3) 0.11858(12) 0.0167(5) Uani 1 1 d . . . . .
C12 C 0.7606(3) 0.5830(3) 0.15060(13) 0.0223(5) Uani 1 1 d . . . . .
H12 H 0.726209 0.646369 0.191178 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8055(3) 0.6803(3) 0.09546(16) 0.0353(7) Uani 1 1 d . . . . .
H13A H 0.843176 0.621797 0.055840 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.893556 0.777588 0.118054 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.708436 0.703996 0.077154 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.9103(3) 0.5448(3) 0.18019(15) 0.0319(6) Uani 1 1 d . . . . .
H14A H 0.880246 0.484926 0.216308 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.999622 0.641647 0.202043 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.946895 0.483444 0.141188 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.1675(3) 0.2393(3) 0.14401(13) 0.0200(5) Uani 1 1 d . . . . .
H15 H 0.165555 0.339978 0.174123 0.024 Uiso 1 1 calc R . . . .
C16 C 0.1537(3) 0.1249(3) 0.19195(16) 0.0341(7) Uani 1 1 d . . . . .
H16B H 0.046226 0.103276 0.208546 0.051 Uiso 1 1 calc GR . . . .
H16A H 0.241267 0.170140 0.233250 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.164846 0.027817 0.164842 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.0190(3) 0.1808(3) 0.08469(14) 0.0295(6) Uani 1 1 d . . . . .
H17A H 0.032528 0.252180 0.052751 0.044 Uiso 1 1 calc GR . . . .
H17B H -0.081669 0.175965 0.105966 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.010922 0.076838 0.057355 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.5116(3) 0.7351(3) 0.38394(12) 0.0162(5) Uani 1 1 d . . . . .
C19 C 0.4160(3) 0.6747(3) 0.43353(13) 0.0196(5) Uani 1 1 d . . . . .
C20 C 0.4719(3) 0.7486(3) 0.50535(13) 0.0266(6) Uani 1 1 d . . . . .
H20 H 0.410433 0.711865 0.540614 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6145(3) 0.8739(3) 0.52648(14) 0.0307(6) Uani 1 1 d . . . . .
H21 H 0.650612 0.921157 0.575906 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7049(3) 0.9310(3) 0.47639(14) 0.0269(6) Uani 1 1 d . . . . .
H22 H 0.802258 1.018015 0.491824 0.032 Uiso 1 1 calc R . . . .
C23 C 0.6560(3) 0.8634(3) 0.40358(13) 0.0199(5) Uani 1 1 d . . . . .
C24 C 0.7599(3) 0.9247(3) 0.34919(13) 0.0204(5) Uani 1 1 d . . . . .
H24 H 0.690628 0.882072 0.301004 0.024 Uiso 1 1 calc R . . . .
C25 C 0.9097(3) 0.8675(4) 0.34684(16) 0.0347(7) Uani 1 1 d . . . . .
H25A H 0.980469 0.908658 0.393380 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.971672 0.903637 0.309770 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.872707 0.753536 0.335863 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.8135(4) 1.1027(3) 0.36397(16) 0.0342(6) Uani 1 1 d . . . . .
H26A H 0.716395 1.137256 0.367112 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.869368 1.137021 0.325030 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.888976 1.147682 0.409219 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.2595(3) 0.5348(3) 0.41050(14) 0.0248(5) Uani 1 1 d . . . . .
H27 H 0.279823 0.458711 0.370432 0.030 Uiso 1 1 calc R . . . .
C28 C 0.1149(4) 0.5780(4) 0.3836(2) 0.0500(9) Uani 1 1 d . . . . .
H28A H 0.091500 0.651851 0.422056 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.018467 0.484388 0.367808 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.140315 0.626114 0.343276 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.2164(4) 0.4526(4) 0.47174(18) 0.0459(8) Uani 1 1 d . . . . .
H29A H 0.315467 0.438137 0.494096 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.132268 0.350984 0.452513 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.174214 0.516401 0.507512 0.069 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Se Se -0.0929 2.2259 '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
12 -4 -9 0.0457
-1 -11 -7 0.0576
-11 5 9 0.0257
12 0 -6 0.0492
7 -5 -20 0.0455
-11 -2 -1 0.0591
-7 5 20 0.0191
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 Se1 Cu1 104.22(7) . . ?
Cl1 Cu1 Se1 164.59(2) . . ?
C1 N1 C3 109.74(18) . . ?
C1 N1 C18 124.90(18) . . ?
C3 N1 C18 124.80(18) . . ?
C1 N2 C2 109.95(18) . . ?
C1 N2 C6 126.63(18) . . ?
C2 N2 C6 123.28(18) . . ?
N1 C1 Se1 124.31(17) . . ?
N2 C1 Se1 129.19(17) . . ?
N2 C1 N1 106.49(18) . . ?
N2 C2 C5 121.44(19) . . ?
C3 C2 N2 106.79(19) . . ?
C3 C2 C5 131.7(2) . . ?
N1 C3 C4 121.8(2) . . ?
C2 C3 N1 107.0(2) . . ?
C2 C3 C4 131.1(2) . . ?
C7 C6 N2 118.17(19) . . ?
C11 C6 N2 118.12(19) . . ?
C11 C6 C7 123.5(2) . . ?
C6 C7 C15 122.2(2) . . ?
C8 C7 C6 116.6(2) . . ?
C8 C7 C15 121.2(2) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 120.5(2) . . ?
C9 C10 C11 121.0(2) . . ?
C6 C11 C12 122.9(2) . . ?
C10 C11 C6 117.0(2) . . ?
C10 C11 C12 120.1(2) . . ?
C11 C12 C13 110.9(2) . . ?
C11 C12 C14 111.2(2) . . ?
C14 C12 C13 110.5(2) . . ?
C7 C15 C16 111.0(2) . . ?
C7 C15 C17 112.2(2) . . ?
C16 C15 C17 110.4(2) . . ?
C19 C18 N1 119.12(19) . . ?
C23 C18 N1 117.5(2) . . ?
C23 C18 C19 123.4(2) . . ?
C18 C19 C27 122.2(2) . . ?
C20 C19 C18 116.5(2) . . ?
C20 C19 C27 121.3(2) . . ?
C21 C20 C19 121.5(2) . . ?
C22 C21 C20 120.5(2) . . ?
C21 C22 C23 121.1(2) . . ?
C18 C23 C24 122.6(2) . . ?
C22 C23 C18 116.9(2) . . ?
C22 C23 C24 120.5(2) . . ?
C23 C24 C25 110.8(2) . . ?
C23 C24 C26 111.9(2) . . ?
C25 C24 C26 110.7(2) . . ?
C19 C27 C29 111.6(2) . . ?
C28 C27 C19 112.3(2) . . ?
C28 C27 C29 109.4(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
Se1 Cu1 2.2596(4) . ?
Se1 C1 1.865(2) . ?
Cu1 Cl1 2.1187(6) . ?
N1 C1 1.353(3) . ?
N1 C3 1.405(3) . ?
N1 C18 1.444(3) . ?
N2 C1 1.349(3) . ?
N2 C2 1.406(3) . ?
N2 C6 1.446(3) . ?
C2 C3 1.347(3) . ?
C2 C5 1.487(3) . ?
C3 C4 1.488(3) . ?
C6 C7 1.404(3) . ?
C6 C11 1.399(3) . ?
C7 C8 1.395(3) . ?
C7 C15 1.526(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.521(3) . ?
C12 C13 1.530(4) . ?
C12 C14 1.529(4) . ?
C15 C16 1.527(3) . ?
C15 C17 1.530(3) . ?
C18 C19 1.405(3) . ?
C18 C23 1.403(3) . ?
C19 C20 1.392(3) . ?
C19 C27 1.526(3) . ?
C20 C21 1.380(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.393(3) . ?
C23 C24 1.521(3) . ?
C24 C25 1.531(3) . ?
C24 C26 1.533(3) . ?
C27 C28 1.499(4) . ?
C27 C29 1.543(4) . ?
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
11.7049 -4.1141 -8.6838 0.0848 0.3576 0.9300
-0.5250 -10.7810 -6.8556 0.2248 0.9378 -0.2647
-11.4769 5.0964 9.2166 -0.1053 -0.4430 -0.8903
11.5557 -0.0583 -6.0641 -0.0034 0.0084 1.0000
6.5912 -5.4833 -20.3777 -0.2476 0.8323 0.4960
-10.6008 -2.0464 -0.9560 -0.0915 0.3111 -0.9460
-6.7084 5.4443 20.3161 0.2458 -0.8263 -0.5067
