#------------------------------------------------------------------------------
#$Date: 2025-06-06 03:37:28 +0200 (Fri 06 de Jun de 2025) $
#$Revision: 299991 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/05/7250511.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_7250511
loop_
_publ_author_name
'Enamullah, Mohammed'
'Haque, Imdadul'
'Resma, Amina Khan'
'Abdullah, Galib'
'Uddin, Md. Najem'
'Haj Hassani Sohi, Takin'
'Woschko, Dennis'
'Ferber, Peter'
'Janiak, Christoph'
_publ_section_title
;
 Square planar vs. pyramidal copper(ii)-complexes with benzylal vs.
 naphthylal-based Schiff bases
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              18358
_journal_page_last               18371
_journal_paper_doi               10.1039/D5RA01982F
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C48 H30 Cl2 Cu N2 O4'
_chemical_formula_sum            'C48 H30 Cl2 Cu N2 O4'
_chemical_formula_weight         833.18
_chemical_name_systematic
Bis[(E)-1-(((2-benzoyl-4-chlorophenyl)imino)methyl)naphthalen-2-olato-κ²N,O]copper(II)
_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   difmap
_audit_creation_date             2025-02-21
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                110.5390(4)
_cell_angle_beta                 94.0343(4)
_cell_angle_gamma                116.6932(5)
_cell_formula_units_Z            4
_cell_length_a                   15.84505(7)
_cell_length_b                   17.00945(8)
_cell_length_c                   17.84919(7)
_cell_measurement_reflns_used    100918
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      76.8050
_cell_measurement_theta_min      2.7320
_cell_volume                     3872.46(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.00
_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 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -78.00   0.50    1.00    --  -49.60 -62.00  29.00   50
  2  ω     54.00  79.00   0.50    1.00    --   49.60  62.00 167.00   50
  3  ω    -15.00  63.00   0.50    1.00    --   49.60 -62.00  29.00  156
  4  ω   -137.00-110.00   0.50    3.00    --  -84.25 -62.00  29.00   54
  5  ω    -69.00 -44.00   0.50    3.00    --  -84.25  62.00 167.00   50
  6  ω     34.00  64.00   0.50    3.00    --  105.75 -62.00  29.00   60
  7  ω    146.00 175.00   0.50    3.00    --  105.75  62.00 167.00   58
  8  ω     95.00 122.00   0.50    3.00    --  105.75  62.00 167.00   54
  9  ω    -21.00   6.00   0.50    1.00    --    8.00 103.00  93.65   54
 10  ω    -19.00   8.00   0.50    1.00    --   12.00 102.00   0.49   54
 11  ω    -16.00  23.00   0.50    1.00    --   12.00  97.00 169.53   78
 12  ω    -14.00  11.00   0.50    1.00    --   16.00 101.00-141.01   50
 13  ω    -10.00  15.00   0.50    1.00    --   20.00 101.00 -56.82   50
 14  ω     -4.00  21.00   0.50    1.00    --   24.00  99.00-138.68   50
 15  ω     14.00  39.00   0.50    1.00    --   40.00  92.00 -99.40   50
 16  ω     16.00  41.00   0.50    1.00    --   40.00  86.00-173.42   50
 17  ω     16.00  41.00   0.50    1.00    --   40.00  88.00  69.74   50
 18  ω     14.00  39.00   0.50    1.00    --   40.00  91.00  -1.75   50
 19  ω    -50.00 -25.00   0.50    1.00    --  -44.00 -76.00   9.31   50
 20  ω    -53.00 -28.00   0.50    1.00    --  -48.00 -77.00 169.54   50
 21  ω    -54.00 -28.00   0.50    1.00    --  -48.00 -77.00 -42.74   52
 22  ω    -65.00 -31.00   0.50    1.00    --  -49.60 -77.00-150.00   68
 23  ω   -119.00 -93.00   0.50    1.00    --  -49.60 -77.00 150.00   52
 24  ω    -56.00 -30.00   0.50    1.00    --  -49.60 -77.00   0.00   52
 25  ω    -71.00 -31.00   0.50    1.00    --  -49.60 -77.00 150.00   80
 26  ω    -58.00  -7.00   0.50    1.00    --  -49.60  62.00 167.00  102
 27  ω   -120.00 -42.00   0.50    1.00    --  -49.60 178.00 120.00  156
 28  ω    -70.00 -33.00   0.50    1.00    --  -52.00 -76.00  62.34   74
 29  ω   -125.00 -99.00   0.50    1.00    --  -56.00 -74.00-102.04   52
 30  ω    -74.00 -39.00   0.50    1.00    --  -56.00 -74.00-102.04   70
 31  ω    -66.00 -38.00   0.50    1.00    --  -56.00 -72.00 128.73   56
 32  ω    -63.00 -37.00   0.50    1.00    --  -56.00 -75.00 -86.75   52
 33  ω    -63.00 -37.00   0.50    1.00    --  -56.00 -75.00 -37.68   52
 34  ω    -64.00 -38.00   0.50    1.00    --  -56.00 -72.00  86.63   52
 35  ω    -62.00 -36.00   0.50    1.00    --  -56.00 -77.00 -61.69   52
 36  ω    -67.00 -41.00   0.50    1.00    --  -60.00 -75.00  15.45   52
 37  ω    -68.00 -42.00   0.50    1.00    --  -60.00 -74.00 -11.60   52
 38  ω    -67.00 -42.00   0.50    1.00    --  -60.00 -74.00  40.00   50
 39  ω    -67.00 -42.00   0.50    1.00    --  -60.00 -72.00 115.68   50
 40  ω    -70.00 -45.00   0.50    1.00    --  -64.00 -76.00-114.52   50
 41  ω    -71.00 -45.00   0.50    1.00    --  -64.00 -75.00-100.45   52
 42  ω    -71.00 -45.00   0.50    1.00    --  -64.00 -76.00-162.60   52
 43  ω   -136.00 -92.00   0.50    1.00    --  -64.00 -76.00-114.52   88
 44  ω    -70.00 -44.00   0.50    1.00    --  -64.00 -77.00-137.95   52
 45  ω    -71.00 -45.00   0.50    1.00    --  -64.00 -75.00  33.49   52
 46  ω   -124.00 -98.00   0.50    1.00    --  -64.00 -76.00-162.60   52
 47  ω    -75.00 -49.00   0.50    1.00    --  -68.00 -75.00 174.71   52
 48  ω    -76.00 -50.00   0.50    1.00    --  -68.00 -73.00 109.11   52
 49  ω    -76.00 -50.00   0.50    1.00    --  -68.00 -72.00  69.43   52
 50  ω    -76.00 -50.00   0.50    1.00    --  -68.00 -75.00 -10.63   52
 51  ω    -80.00 -54.00   0.50    1.00    --  -72.00 -73.00  97.12   52
 52  ω    -80.00 -54.00   0.50    1.00    --  -72.00 -74.00  20.02   52
 53  ω   -142.00-114.00   0.50    1.00    --  -72.00 -74.00 -64.45   56
 54  ω    -79.00 -53.00   0.50    1.00    --  -72.00 -75.00  43.85   52
 55  ω    -80.00 -54.00   0.50    1.00    --  -72.00 -74.00 -37.98   52
 56  ω    -86.00 -54.00   0.50    1.00    --  -72.00 -74.00 -64.45   64
 57  ω    -86.00 -60.00   0.50    1.00    --  -76.00 -68.00 132.23   52
 58  ω   -150.00-125.00   0.50    3.00    --  -80.00 -76.00-166.24   50
 59  ω    -93.00 -61.00   0.50    3.00    --  -80.00 -76.00 169.06   64
 60  ω    -98.00 -61.00   0.50    3.00    --  -80.00 -76.00-166.24   74
 61  ω   -144.00-118.00   0.50    3.00    --  -80.00 -76.00 169.06   52
 62  ω   -156.00 -64.00   0.50    3.00    --  -84.00 -77.00-139.14  184
 63  ω    -91.00 -65.00   0.50    3.00    --  -84.25 -76.00  38.49   52
 64  ω   -150.00-106.00   0.50    3.00    --  -84.25 -76.00  38.49   88
 65  ω    -90.00 -65.00   0.50    3.00    --  -84.25 -75.00-104.37   50
 66  ω   -131.00 -98.00   0.50    3.00    --  -84.25 -75.00-104.37   66
 67  ω    -94.00 -66.00   0.50    3.00    --  -84.25 -73.00 -57.14   56
 68  ω   -120.00 -65.00   0.50    3.00    --  -84.25 -75.00-175.36  110
 69  ω   -155.00-129.00   0.50    3.00    --  -84.25 -75.00-175.36   52
 70  ω   -141.00-107.00   0.50    3.00    --  -84.25 -73.00 -57.14   68
 71  ω   -150.00-124.00   0.50    3.00    --  -84.25 -75.00  -0.06   52
 72  ω    -99.00 -67.00   0.50    3.00    --  -84.25 -70.00 -18.68   64
 73  ω   -102.00 -65.00   0.50    3.00    --  -84.25 -76.00 142.17   74
 74  ω    -97.00 -65.00   0.50    3.00    --  -84.25 -77.00  90.00   64
 75  ω   -112.00 -65.00   0.50    3.00    --  -84.25 -75.00  -0.06   94
 76  ω   -152.00-110.00   0.50    3.00    --  -84.25 -77.00  90.00   84
 77  ω   -102.00 -65.00   0.50    3.00    --  -84.25 -75.00 -24.79   74
 78  ω   -154.00-110.00   0.50    3.00    --  -84.25 -75.00 -24.79   88
 79  ω   -103.00 -65.00   0.50    3.00    --  -84.25 -76.00-126.58   76
 80  ω   -149.00-120.00   0.50    3.00    --  -84.25 -76.00-126.58   58
 81  ω    -91.00 -65.00   0.50    3.00    --  -84.25 -77.00-150.00   52
 82  ω   -148.00 -94.00   0.50    3.00    --  -84.25 -77.00-150.00  108
 83  ω   -151.00 -65.00   0.50    3.00    --  -84.25 -77.00 -60.00  172
 84  ω   -110.00 -65.00   0.50    3.00    --  -84.25 -77.00 150.00   90
 85  ω   -139.00 -67.00   0.50    3.00    --  -84.25 -77.00 120.00  144
 86  ω   -100.00 -65.00   0.50    3.00    --  -84.25 -77.00 -30.00   70
 87  ω   -156.00-112.00   0.50    3.00    --  -84.25 -77.00 -30.00   88
 88  ω   -152.00 -65.00   0.50    3.00    --  -84.25 -77.00  60.00  174
 89  ω   -108.00 -66.00   0.50    3.00    --  -84.25 -73.00  14.48   84
 90  ω   -110.00 -65.00   0.50    3.00    --  -84.25 -77.00  30.00   90
 91  ω   -154.00-128.00   0.50    3.00    --  -84.25 -73.00  14.48   52
 92  ω   -156.00-127.00   0.50    3.00    --  -84.25 -77.00  30.00   58
 93  ω   -143.00 -66.00   0.50    3.00    --  -84.25 -74.00 -82.38  154
 94  ω   -122.00 -67.00   0.50    3.00    --  -84.25 -70.00  40.86  110
 95  ω   -151.00-105.00   0.50    3.00    --  -84.25 -75.00-114.20   92
 96  ω   -100.00 -67.00   0.50    3.00    --  -84.25 -74.00 -74.82   66
 97  ω   -145.00-114.00   0.50    3.00    --  -84.25 -74.00 -74.82   62
 98  ω   -148.00-122.00   0.50    3.00    --  -84.25 -77.00 150.00   52
 99  ω    -97.00 -67.00   0.50    3.00    --  -84.25 -72.00  64.93   60
100  ω    -91.00 -66.00   0.50    3.00    --  -84.25 -76.00 163.95   50
101  ω   -156.00 -65.00   0.50    3.00    --  -84.25 -75.00 123.92  182
102  ω    -90.00 -65.00   0.50    3.00    --  -84.25 -77.00 -90.00   50
103  ω   -154.00-111.00   0.50    3.00    --  -84.25 -72.00  64.93   86
104  ω   -143.00-106.00   0.50    3.00    --  -84.25 -77.00 -90.00   74
105  ω   -121.00 -67.00   0.50    3.00    --  -84.25 -75.00 -39.05  108
106  ω   -142.00 -66.00   0.50    3.00    --  -84.25 -74.00  96.78  152
107  ω    -47.00 -13.00   0.50    3.00    --  -84.25  38.00 -30.00   68
108  ω    -95.00 -66.00   0.50    3.00    --  -84.25 -75.00-114.20   58
109  ω     36.00 101.00   0.50    3.00    --  105.75 -99.00 120.00  130
110  ω     38.00 101.00   0.50    3.00    --  105.75 -99.00   0.00  126
111  ω     37.00 105.00   0.50    3.00    --  105.75 -99.00-120.00  136
112  ω     34.00  84.00   0.50    3.00    --  105.75 -77.00 150.00  100
113  ω     42.00 105.00   0.50    3.00    --  105.75-125.00 -60.00  126
114  ω     36.00 106.00   0.50    3.00    --  105.75 -99.00  30.00  140
115  ω     35.00  61.00   0.50    3.00    --  105.75 -57.00-150.00   52
116  ω     82.00 110.00   0.50    3.00    --  105.75-125.00 120.00   56
117  ω     40.00  65.00   0.50    3.00    --  105.75-125.00 120.00   50
118  ω     58.00 112.00   0.50    3.00    --  105.75   0.00-150.00  108
119  ω     37.00 101.00   0.50    3.00    --  105.75 -99.00-150.00  128
120  ω     36.00 106.00   0.50    3.00    --  105.75 -99.00 -60.00  140
121  ω     57.00 105.00   0.50    3.00    --  105.75   0.00  60.00   96
122  ω     34.00  59.00   0.50    3.00    --  105.75 -57.00 -90.00   50
123  ω     40.00 106.00   0.50    3.00    --  105.75 -99.00 150.00  132
124  ω     34.00  61.00   0.50    3.00    --  105.75 -57.00  30.00   54
125  ω     54.00  90.00   0.50    3.00    --  105.75 -99.00  90.00   72
126  ω     41.00  98.00   0.50    3.00    --  105.75 -99.00 -30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0106779000
_diffrn_orient_matrix_UB_12      -0.0982860000
_diffrn_orient_matrix_UB_13      -0.0109726000
_diffrn_orient_matrix_UB_21      -0.0540201000
_diffrn_orient_matrix_UB_22      -0.0006918000
_diffrn_orient_matrix_UB_23      0.0684415000
_diffrn_orient_matrix_UB_31      -0.0987945000
_diffrn_orient_matrix_UB_32      -0.0541851000
_diffrn_orient_matrix_UB_33      -0.0661188000
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            144207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.192
_diffrn_reflns_theta_min         2.748
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         15597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0307
_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)+(0.0523P)²+1.1542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14470
_reflns_number_total             15597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra01982f2.cif
_cod_data_source_block           enamullah_cul102r_takin1
_cod_original_cell_volume        3872.45(3)
_cod_database_code               7250511
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C48 H30 Cl2 Cu N2 O4'
_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.
;
_olex2_refinement_description
;
;
_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 2.659
_oxdiff_exptl_absorpt_empirical_full_min 0.670
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
Cu1A Cu 0.79451(2) 0.36602(2) 0.07023(2) 0.03176(6) Uani 1 1 d . . . . .
Cu1B Cu 0.79533(2) 0.87004(2) 0.56795(2) 0.02935(6) Uani 1 1 d . . . . .
Cl1A Cl 0.56821(3) 0.38633(3) -0.27502(2) 0.04532(10) Uani 1 1 d . . . . .
Cl1B Cl 0.59925(3) 0.94022(4) 0.24227(3) 0.05127(11) Uani 1 1 d . . . . .
Cl2A Cl 0.81083(3) 0.43309(4) 0.49271(3) 0.05552(12) Uani 1 1 d . . . . .
Cl2B Cl 0.81714(3) 0.89656(4) 0.98121(3) 0.05835(12) Uani 1 1 d . . . . .
O1B O 0.75277(8) 0.76459(7) 0.59928(6) 0.0362(2) Uani 1 1 d . . . . .
O1A O 0.77506(8) 0.26885(7) 0.10802(6) 0.0411(2) Uani 1 1 d . . . . .
O2B O 0.65969(9) 0.91588(10) 0.57881(7) 0.0476(3) Uani 1 1 d . . . . .
O2A O 0.63956(8) 0.39617(8) 0.07536(6) 0.0426(2) Uani 1 1 d . . . . .
O3B O 0.85831(8) 0.96188(8) 0.52394(6) 0.0401(2) Uani 1 1 d . . . . .
O3A O 0.84575(8) 0.45183(8) 0.01869(7) 0.0427(2) Uani 1 1 d . . . . .
O4B O 1.10980(8) 1.05558(9) 0.82416(8) 0.0502(3) Uani 1 1 d . . . . .
O4A O 1.10747(8) 0.60344(9) 0.35109(8) 0.0529(3) Uani 1 1 d . . . . .
N1A N 0.68974(9) 0.26699(9) -0.03198(7) 0.0314(2) Uani 1 1 d . . . . .
N1B N 0.69682(8) 0.78103(8) 0.45991(7) 0.0295(2) Uani 1 1 d . . . . .
N2A N 0.87639(8) 0.46981(8) 0.18066(7) 0.0291(2) Uani 1 1 d . . . . .
N2B N 0.87945(8) 0.96410(8) 0.68065(7) 0.0276(2) Uani 1 1 d . . . . .
C1A C 0.72384(11) 0.17459(10) 0.06825(9) 0.0342(3) Uani 1 1 d . . . . .
C1B C 0.70001(10) 0.67139(10) 0.55335(8) 0.0308(3) Uani 1 1 d . . . . .
C2A C 0.73561(13) 0.12100(12) 0.11078(10) 0.0428(3) Uani 1 1 d . . . . .
H2A H 0.7815(14) 0.1596(15) 0.1634(12) 0.051(5) Uiso 1 1 d . . . . .
C2B C 0.68868(11) 0.60966(11) 0.59430(9) 0.0369(3) Uani 1 1 d . . . . .
H2B H 0.7193(13) 0.6410(13) 0.6512(11) 0.039(4) Uiso 1 1 d . . . . .
C3A C 0.68558(13) 0.02250(12) 0.07515(10) 0.0439(4) Uani 1 1 d . . . . .
H3A H 0.6957(13) -0.0102(14) 0.1037(11) 0.047(5) Uiso 1 1 d . . . . .
C3B C 0.63480(11) 0.51165(11) 0.55246(10) 0.0386(3) Uani 1 1 d . . . . .
H3B H 0.6301(14) 0.4706(14) 0.5808(12) 0.049(5) Uiso 1 1 d . . . . .
C4A C 0.61707(11) -0.03268(11) -0.00494(10) 0.0372(3) Uani 1 1 d . . . . .
C4B C 0.58708(10) 0.46454(10) 0.46559(9) 0.0347(3) Uani 1 1 d . . . . .
C5A C 0.60312(10) 0.01683(10) -0.04954(9) 0.0343(3) Uani 1 1 d . . . . .
C5B C 0.59617(10) 0.52225(10) 0.42211(9) 0.0312(3) Uani 1 1 d . . . . .
C6B C 0.65248(10) 0.62794(10) 0.46760(8) 0.0293(3) Uani 1 1 d . . . . .
C6A C 0.65854(10) 0.12266(10) -0.01209(9) 0.0315(3) Uani 1 1 d . . . . .
C7A C 0.64425(10) 0.17326(11) -0.05616(8) 0.0323(3) Uani 1 1 d . . . . .
H7A H 0.5953(12) 0.1332(12) -0.1082(11) 0.033(4) Uiso 1 1 d . . . . .
C7B C 0.65093(10) 0.68626(10) 0.42753(8) 0.0297(3) Uani 1 1 d . . . . .
H7B H 0.6099(12) 0.6532(12) 0.3731(10) 0.031(4) Uiso 1 1 d . . . . .
C8A C 0.66279(10) 0.29983(10) -0.08803(8) 0.0311(3) Uani 1 1 d . . . . .
C8B C 0.67731(9) 0.82371(10) 0.41007(8) 0.0291(3) Uani 1 1 d . . . . .
C9A C 0.69297(12) 0.28673(12) -0.16022(9) 0.0378(3) Uani 1 1 d . . . . .
H9A H 0.7310(14) 0.2620(14) -0.1685(11) 0.045(5) Uiso 1 1 d . . . . .
C9B C 0.70634(11) 0.81346(11) 0.33737(9) 0.0334(3) Uani 1 1 d . . . . .
H9B H 0.7380(13) 0.7818(13) 0.3234(11) 0.037(4) Uiso 1 1 d . . . . .
C10A C 0.66647(12) 0.31554(12) -0.21687(9) 0.0391(3) Uani 1 1 d . . . . .
H10A H 0.6901(13) 0.3109(14) -0.2645(12) 0.046(5) Uiso 1 1 d . . . . .
C10B C 0.68515(11) 0.85183(12) 0.28695(9) 0.0367(3) Uani 1 1 d . . . . .
H10B H 0.7070(12) 0.8475(13) 0.2380(11) 0.038(4) Uiso 1 1 d . . . . .
C11A C 0.60726(11) 0.35580(11) -0.20121(9) 0.0349(3) Uani 1 1 d . . . . .
C11B C 0.63346(10) 0.89967(11) 0.30974(9) 0.0363(3) Uani 1 1 d . . . . .
C12A C 0.57754(11) 0.37132(11) -0.12908(9) 0.0342(3) Uani 1 1 d . . . . .
H12A H 0.5379(12) 0.4028(12) -0.1172(10) 0.036(4) Uiso 1 1 d . . . . .
C12B C 0.60628(11) 0.91374(11) 0.38347(9) 0.0352(3) Uani 1 1 d . . . . .
H12B H 0.5699(13) 0.9474(13) 0.3991(11) 0.043(5) Uiso 1 1 d . . . . .
C13A C 0.60658(10) 0.34486(10) -0.07056(8) 0.0308(3) Uani 1 1 d . . . . .
C13B C 0.62859(10) 0.87576(10) 0.43466(8) 0.0304(3) Uani 1 1 d . . . . .
C14A C 0.58067(11) 0.36817(10) 0.01067(8) 0.0326(3) Uani 1 1 d . . . . .
C14B C 0.60003(11) 0.88886(10) 0.51508(9) 0.0336(3) Uani 1 1 d . . . . .
C15B C 0.49721(11) 0.86351(11) 0.51573(9) 0.0358(3) Uani 1 1 d . . . . .
C15A C 0.48184(11) 0.35684(10) 0.01130(9) 0.0337(3) Uani 1 1 d . . . . .
C16B C 0.42233(12) 0.81963(14) 0.44395(11) 0.0518(4) Uani 1 1 d . . . . .
H16B H 0.4374(15) 0.8061(16) 0.3898(14) 0.062(6) Uiso 1 1 d . . . . .
C16A C 0.40107(12) 0.29192(12) -0.05776(10) 0.0406(3) Uani 1 1 d . . . . .
H16A H 0.4117(14) 0.2583(15) -0.1101(13) 0.054(5) Uiso 1 1 d . . . . .
C17A C 0.30895(13) 0.27942(15) -0.05404(12) 0.0506(4) Uani 1 1 d . . . . .
H17A H 0.2488(17) 0.2296(17) -0.1051(14) 0.067(6) Uiso 1 1 d . . . . .
C17B C 0.32644(14) 0.79305(17) 0.44735(13) 0.0637(6) Uani 1 1 d . . . . .
H17B H 0.270(2) 0.762(2) 0.3947(17) 0.092(8) Uiso 1 1 d . . . . .
C18A C 0.29787(15) 0.33259(15) 0.01921(15) 0.0579(5) Uani 1 1 d . . . . .
H18A H 0.2396(19) 0.3244(19) 0.0221(16) 0.082(8) Uiso 1 1 d . . . . .
C18B C 0.30465(15) 0.80752(17) 0.52229(14) 0.0644(6) Uani 1 1 d . . . . .
H18B H 0.2429(19) 0.7899(18) 0.5265(15) 0.075(7) Uiso 1 1 d . . . . .
C19B C 0.37823(16) 0.84931(18) 0.59424(14) 0.0674(6) Uani 1 1 d . . . . .
H19B H 0.3625(19) 0.8560(19) 0.6490(17) 0.091(8) Uiso 1 1 d . . . . .
C19A C 0.37704(16) 0.39628(15) 0.08823(14) 0.0612(5) Uani 1 1 d . . . . .
H19A H 0.368(2) 0.431(2) 0.1383(17) 0.093(8) Uiso 1 1 d . . . . .
C20A C 0.46864(14) 0.40816(13) 0.08530(11) 0.0470(4) Uani 1 1 d . . . . .
H20A H 0.5230(15) 0.4506(15) 0.1320(12) 0.049(5) Uiso 1 1 d . . . . .
C20B C 0.47415(14) 0.87837(15) 0.59151(11) 0.0503(4) Uani 1 1 d . . . . .
H20B H 0.5245(16) 0.9097(16) 0.6410(13) 0.059(6) Uiso 1 1 d . . . . .
C21B C 0.54884(11) 0.47254(11) 0.33594(10) 0.0383(3) Uani 1 1 d . . . . .
H21B H 0.5538(13) 0.5077(14) 0.3014(12) 0.049(5) Uiso 1 1 d . . . . .
C21A C 0.53434(13) -0.04148(12) -0.12852(11) 0.0475(4) Uani 1 1 d . . . . .
H21A H 0.5242(16) -0.0125(16) -0.1618(14) 0.066(6) Uiso 1 1 d . . . . .
C22A C 0.48196(14) -0.14159(13) -0.15983(13) 0.0550(4) Uani 1 1 d . . . . .
H22A H 0.4364(17) -0.1776(17) -0.2153(14) 0.067(6) Uiso 1 1 d . . . . .
C22B C 0.49396(12) 0.37233(12) 0.29614(11) 0.0445(4) Uani 1 1 d . . . . .
H22B H 0.4613(15) 0.3416(15) 0.2384(13) 0.055(5) Uiso 1 1 d . . . . .
C23A C 0.49600(13) -0.18907(12) -0.11511(12) 0.0507(4) Uani 1 1 d . . . . .
H23A H 0.4602(15) -0.2591(16) -0.1372(13) 0.056(5) Uiso 1 1 d . . . . .
C23B C 0.48469(12) 0.31634(12) 0.33999(11) 0.0465(4) Uani 1 1 d . . . . .
H23B H 0.4482(15) 0.2444(15) 0.3114(12) 0.055(5) Uiso 1 1 d . . . . .
C24B C 0.53080(12) 0.36198(11) 0.42311(11) 0.0423(3) Uani 1 1 d . . . . .
H24B H 0.5274(13) 0.3270(14) 0.4557(11) 0.045(5) Uiso 1 1 d . . . . .
C24A C 0.56276(13) -0.13550(12) -0.03930(11) 0.0452(4) Uani 1 1 d . . . . .
H24A H 0.5782(14) -0.1635(15) -0.0066(12) 0.054(5) Uiso 1 1 d . . . . .
C25B C 0.93274(10) 1.04950(11) 0.56022(9) 0.0338(3) Uani 1 1 d . . . . .
C25A C 0.92025(11) 0.53976(12) 0.04999(10) 0.0376(3) Uani 1 1 d . . . . .
C26A C 0.94834(15) 0.58497(15) -0.00605(12) 0.0524(4) Uani 1 1 d . . . . .
H26A H 0.9108(14) 0.5439(14) -0.0619(12) 0.046(5) Uiso 1 1 d . . . . .
C26B C 0.96413(13) 1.10176(13) 0.50982(10) 0.0457(4) Uani 1 1 d . . . . .
H26B H 0.9276(14) 1.0659(14) 0.4524(13) 0.050(5) Uiso 1 1 d . . . . .
C27B C 1.04090(13) 1.19386(13) 0.54246(11) 0.0455(4) Uani 1 1 d . . . . .
H27B H 1.0596(16) 1.2256(16) 0.5071(14) 0.063(6) Uiso 1 1 d . . . . .
C27A C 1.02484(15) 0.67691(15) 0.02167(14) 0.0554(5) Uani 1 1 d . . . . .
H27A H 1.0427(17) 0.7020(18) -0.0196(15) 0.073(7) Uiso 1 1 d . . . . .
C28B C 1.09507(11) 1.24404(11) 0.62779(10) 0.0354(3) Uani 1 1 d . . . . .
C28A C 1.08123(12) 0.73370(12) 0.10596(12) 0.0450(4) Uani 1 1 d . . . . .
C29A C 1.05659(11) 0.69327(11) 0.16394(10) 0.0373(3) Uani 1 1 d . . . . .
C29B C 1.06696(10) 1.19611(10) 0.68043(9) 0.0299(3) Uani 1 1 d . . . . .
C30A C 0.97336(10) 0.59448(11) 0.13464(9) 0.0334(3) Uani 1 1 d . . . . .
C30B C 0.98307(10) 1.09737(10) 0.64557(9) 0.0292(3) Uani 1 1 d . . . . .
C31B C 0.95016(9) 1.05301(10) 0.69989(8) 0.0281(3) Uani 1 1 d . . . . .
H31B H 0.9831(11) 1.0950(12) 0.7569(10) 0.027(4) Uiso 1 1 d . . . . .
C31A C 0.94334(10) 0.55841(10) 0.19427(9) 0.0300(3) Uani 1 1 d . . . . .
H31A H 0.9743(11) 0.6063(12) 0.2507(10) 0.028(4) Uiso 1 1 d . . . . .
C32B C 0.86349(10) 0.94165(9) 0.75021(8) 0.0275(3) Uani 1 1 d . . . . .
C32A C 0.86127(10) 0.45518(9) 0.25359(8) 0.0282(3) Uani 1 1 d . . . . .
C33B C 0.77105(10) 0.91006(10) 0.76456(9) 0.0312(3) Uani 1 1 d . . . . .
H33B H 0.7170(12) 0.8960(12) 0.7241(10) 0.030(4) Uiso 1 1 d . . . . .
C33A C 0.76635(10) 0.41417(10) 0.26273(9) 0.0317(3) Uani 1 1 d . . . . .
H33A H 0.7138(12) 0.3917(12) 0.2199(10) 0.030(4) Uiso 1 1 d . . . . .
C34A C 0.74959(11) 0.40616(11) 0.33535(9) 0.0344(3) Uani 1 1 d . . . . .
H34A H 0.6897(14) 0.3805(13) 0.3440(11) 0.038(4) Uiso 1 1 d . . . . .
C34B C 0.75561(11) 0.89549(11) 0.83522(9) 0.0350(3) Uani 1 1 d . . . . .
H34B H 0.6969(13) 0.8771(12) 0.8490(10) 0.032(4) Uiso 1 1 d . . . . .
C35A C 0.82932(11) 0.44013(11) 0.39977(9) 0.0368(3) Uani 1 1 d . . . . .
C35B C 0.83372(11) 0.91202(11) 0.89106(9) 0.0377(3) Uani 1 1 d . . . . .
C36B C 0.92488(11) 0.93922(11) 0.87631(9) 0.0369(3) Uani 1 1 d . . . . .
H36B H 0.9773(14) 0.9465(13) 0.9120(11) 0.044(5) Uiso 1 1 d . . . . .
C36A C 0.92340(11) 0.47791(12) 0.39109(9) 0.0378(3) Uani 1 1 d . . . . .
H36A H 0.9765(14) 0.4976(14) 0.4348(12) 0.048(5) Uiso 1 1 d . . . . .
C37B C 0.93977(10) 0.95303(10) 0.80500(8) 0.0310(3) Uani 1 1 d . . . . .
C37A C 0.93990(10) 0.48392(10) 0.31746(8) 0.0318(3) Uani 1 1 d . . . . .
C38B C 1.03779(10) 0.97433(11) 0.78741(9) 0.0345(3) Uani 1 1 d . . . . .
C38A C 1.04402(10) 0.51840(12) 0.31084(9) 0.0370(3) Uani 1 1 d . . . . .
C39B C 1.04323(11) 0.89128(12) 0.72753(9) 0.0367(3) Uani 1 1 d . . . . .
C39A C 1.06745(11) 0.44442(12) 0.26013(10) 0.0394(3) Uani 1 1 d . . . . .
C40B C 0.96043(12) 0.79959(12) 0.68287(10) 0.0410(3) Uani 1 1 d . . . . .
H40B H 0.8980(14) 0.7897(14) 0.6911(11) 0.047(5) Uiso 1 1 d . . . . .
C40A C 0.99420(13) 0.34839(13) 0.20995(10) 0.0448(4) Uani 1 1 d . . . . .
H40A H 0.9280(15) 0.3285(14) 0.2081(12) 0.048(5) Uiso 1 1 d . . . . .
C41B C 0.96910(17) 0.72384(16) 0.62804(12) 0.0534(4) Uani 1 1 d . . . . .
H41B H 0.9122(17) 0.6642(17) 0.5996(14) 0.066(6) Uiso 1 1 d . . . . .
C41A C 1.01959(17) 0.28129(16) 0.16413(12) 0.0555(4) Uani 1 1 d . . . . .
H41A H 0.9720(16) 0.2189(16) 0.1317(13) 0.054(6) Uiso 1 1 d . . . . .
C42B C 1.05972(19) 0.73928(19) 0.61881(14) 0.0661(6) Uani 1 1 d . . . . .
H42B H 1.0623(19) 0.684(2) 0.5803(16) 0.090(8) Uiso 1 1 d . . . . .
C42A C 1.11674(19) 0.30920(19) 0.16984(15) 0.0669(6) Uani 1 1 d . . . . .
H42A H 1.1318(17) 0.2672(17) 0.1419(14) 0.069(7) Uiso 1 1 d . . . . .
C43B C 1.14210(19) 0.8294(2) 0.66383(16) 0.0744(7) Uani 1 1 d . . . . .
H43B H 1.199(2) 0.839(2) 0.6562(19) 0.112(10) Uiso 1 1 d . . . . .
C43A C 1.18972(18) 0.4040(2) 0.22130(17) 0.0705(6) Uani 1 1 d . . . . .
H43A H 1.2559(18) 0.4255(18) 0.2282(14) 0.075(7) Uiso 1 1 d . . . . .
C44B C 1.13475(14) 0.90586(17) 0.71770(13) 0.0548(4) Uani 1 1 d . . . . .
H44B H 1.1914(18) 0.9671(18) 0.7524(15) 0.068(7) Uiso 1 1 d . . . . .
C44A C 1.16571(14) 0.47155(17) 0.26582(14) 0.0552(5) Uani 1 1 d . . . . .
H44A H 1.2177(17) 0.5396(18) 0.3036(14) 0.069(7) Uiso 1 1 d . . . . .
C45A C 1.11547(12) 0.75104(12) 0.24676(11) 0.0437(4) Uani 1 1 d . . . . .
H45A H 1.1023(16) 0.7241(17) 0.2911(14) 0.066(6) Uiso 1 1 d . . . . .
C45B C 1.12381(11) 1.24774(11) 0.76400(10) 0.0354(3) Uani 1 1 d . . . . .
H45B H 1.1090(13) 1.2173(14) 0.8034(12) 0.044(5) Uiso 1 1 d . . . . .
C46A C 1.19393(13) 0.84411(12) 0.27121(13) 0.0523(4) Uani 1 1 d . . . . .
H46A H 1.2358(18) 0.8867(18) 0.3332(15) 0.074(7) Uiso 1 1 d . . . . .
C46B C 1.20301(11) 1.34110(11) 0.79383(11) 0.0398(3) Uani 1 1 d . . . . .
H46B H 1.2414(14) 1.3765(15) 0.8537(13) 0.052(5) Uiso 1 1 d . . . . .
C47A C 1.21772(14) 0.88324(13) 0.21407(15) 0.0572(5) Uani 1 1 d . . . . .
H47A H 1.2734(19) 0.947(2) 0.2302(15) 0.082(8) Uiso 1 1 d . . . . .
C47B C 1.22994(11) 1.38785(11) 0.74156(11) 0.0412(3) Uani 1 1 d . . . . .
H47B H 1.2854(16) 1.4528(16) 0.7645(13) 0.058(6) Uiso 1 1 d . . . . .
C48A C 1.16257(14) 0.83011(14) 0.13346(15) 0.0553(5) Uani 1 1 d . . . . .
H48A H 1.1742(16) 0.8501(16) 0.0901(14) 0.062(6) Uiso 1 1 d . . . . .
C48B C 1.17665(11) 1.34008(11) 0.66023(11) 0.0402(3) Uani 1 1 d . . . . .
H48B H 1.1918(14) 1.3675(14) 0.6219(12) 0.046(5) Uiso 1 1 d . . . . .
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'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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
2 -1 -2 0.0242
0 -1 1 0.0638
2 -1 2 0.0706
-1 -1 2 0.0692
-2 2 -1 0.0687
1 1 1 0.0579
-1 2 0 0.0728
-1 1 2 0.0499
1 -1 -2 0.0130
-1 1 1 0.0377
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
O1A Cu1A N1A 90.32(5) . . ?
O1A Cu1A N2A 91.14(4) . . ?
O3A Cu1A O1A 160.34(5) . . ?
O3A Cu1A N1A 90.59(5) . . ?
O3A Cu1A N2A 92.24(5) . . ?
N2A Cu1A N1A 167.37(5) . . ?
O1B Cu1B N1B 89.59(5) . . ?
O1B Cu1B N2B 91.38(4) . . ?
O3B Cu1B O1B 164.94(5) . . ?
O3B Cu1B N1B 89.16(5) . . ?
O3B Cu1B N2B 92.04(5) . . ?
N2B Cu1B N1B 171.65(5) . . ?
C1B O1B Cu1B 129.66(9) . . ?
C1A O1A Cu1A 129.91(9) . . ?
C25B O3B Cu1B 129.89(9) . . ?
C25A O3A Cu1A 128.97(9) . . ?
C7A N1A Cu1A 126.63(10) . . ?
C7A N1A C8A 116.03(11) . . ?
C8A N1A Cu1A 117.28(9) . . ?
C7B N1B Cu1B 126.09(9) . . ?
C7B N1B C8B 116.65(11) . . ?
C8B N1B Cu1B 117.17(9) . . ?
C31A N2A Cu1A 123.93(9) . . ?
C31A N2A C32A 115.03(11) . . ?
C32A N2A Cu1A 120.88(9) . . ?
C31B N2B Cu1B 124.18(9) . . ?
C31B N2B C32B 114.44(11) . . ?
C32B N2B Cu1B 121.28(8) . . ?
O1A C1A C2A 116.32(13) . . ?
O1A C1A C6A 124.87(13) . . ?
C6A C1A C2A 118.81(13) . . ?
O1B C1B C2B 116.49(12) . . ?
O1B C1B C6B 124.69(13) . . ?
C6B C1B C2B 118.81(13) . . ?
C1A C2A H2A 114.9(12) . . ?
C3A C2A C1A 121.22(15) . . ?
C3A C2A H2A 123.8(12) . . ?
C1B C2B H2B 116.3(11) . . ?
C3B C2B C1B 121.35(14) . . ?
C3B C2B H2B 122.3(11) . . ?
C2A C3A H3A 119.3(12) . . ?
C2A C3A C4A 121.75(14) . . ?
C4A C3A H3A 119.0(12) . . ?
C2B C3B H3B 120.3(11) . . ?
C2B C3B C4B 121.82(14) . . ?
C4B C3B H3B 117.9(11) . . ?
C5A C4A C3A 119.15(13) . . ?
C24A C4A C3A 120.60(15) . . ?
C24A C4A C5A 120.24(15) . . ?
C5B C4B C3B 119.08(13) . . ?
C24B C4B C3B 120.90(14) . . ?
C24B C4B C5B 120.02(14) . . ?
C4A C5A C6A 119.12(13) . . ?
C21A C5A C4A 116.72(14) . . ?
C21A C5A C6A 124.16(14) . . ?
C4B C5B C6B 119.10(13) . . ?
C21B C5B C4B 117.17(13) . . ?
C21B C5B C6B 123.73(13) . . ?
C1B C6B C5B 119.81(12) . . ?
C1B C6B C7B 120.36(12) . . ?
C7B C6B C5B 119.52(12) . . ?
C1A C6A C5A 119.92(13) . . ?
C1A C6A C7A 120.51(13) . . ?
C7A C6A C5A 119.55(13) . . ?
N1A C7A C6A 126.75(13) . . ?
N1A C7A H7A 117.7(10) . . ?
C6A C7A H7A 115.5(10) . . ?
N1B C7B C6B 126.64(12) . . ?
N1B C7B H7B 116.6(10) . . ?
C6B C7B H7B 116.7(10) . . ?
C9A C8A N1A 119.24(12) . . ?
C9A C8A C13A 120.08(13) . . ?
C13A C8A N1A 120.69(12) . . ?
C9B C8B N1B 120.01(12) . . ?
C9B C8B C13B 120.20(13) . . ?
C13B C8B N1B 119.79(12) . . ?
C8A C9A H9A 118.8(12) . . ?
C10A C9A C8A 120.92(14) . . ?
C10A C9A H9A 120.2(12) . . ?
C8B C9B H9B 119.1(11) . . ?
C10B C9B C8B 120.67(14) . . ?
C10B C9B H9B 120.2(11) . . ?
C9A C10A H10A 121.7(11) . . ?
C11A C10A C9A 118.77(14) . . ?
C11A C10A H10A 119.4(11) . . ?
C9B C10B H10B 121.4(10) . . ?
C11B C10B C9B 118.89(13) . . ?
C11B C10B H10B 119.7(10) . . ?
C10A C11A Cl1A 119.01(11) . . ?
C10A C11A C12A 121.53(13) . . ?
C12A C11A Cl1A 119.45(11) . . ?
C10B C11B Cl1B 118.70(11) . . ?
C10B C11B C12B 121.64(13) . . ?
C12B C11B Cl1B 119.64(11) . . ?
C11A C12A H12A 121.0(10) . . ?
C11A C12A C13A 119.79(13) . . ?
C13A C12A H12A 119.1(10) . . ?
C11B C12B H12B 121.2(11) . . ?
C11B C12B C13B 119.31(13) . . ?
C13B C12B H12B 119.4(11) . . ?
C8A C13A C14A 121.16(12) . . ?
C12A C13A C8A 118.81(13) . . ?
C12A C13A C14A 119.99(12) . . ?
C8B C13B C14B 119.68(12) . . ?
C12B C13B C8B 119.19(13) . . ?
C12B C13B C14B 121.12(12) . . ?
O2A C14A C13A 120.69(13) . . ?
O2A C14A C15A 120.38(13) . . ?
C15A C14A C13A 118.92(12) . . ?
O2B C14B C13B 120.24(13) . . ?
O2B C14B C15B 119.90(13) . . ?
C15B C14B C13B 119.78(12) . . ?
C16B C15B C14B 123.08(13) . . ?
C16B C15B C20B 118.70(15) . . ?
C20B C15B C14B 118.06(14) . . ?
C16A C15A C14A 122.14(13) . . ?
C16A C15A C20A 118.90(15) . . ?
C20A C15A C14A 118.81(14) . . ?
C15B C16B H16B 119.3(12) . . ?
C15B C16B C17B 120.98(17) . . ?
C17B C16B H16B 119.7(13) . . ?
C15A C16A H16A 118.2(12) . . ?
C17A C16A C15A 120.84(16) . . ?
C17A C16A H16A 120.9(12) . . ?
C16A C17A H17A 120.4(12) . . ?
C18A C17A C16A 119.36(18) . . ?
C18A C17A H17A 120.2(12) . . ?
C16B C17B H17B 122.1(15) . . ?
C18B C17B C16B 119.7(2) . . ?
C18B C17B H17B 118.2(15) . . ?
C17A C18A H18A 119.8(17) . . ?
C19A C18A C17A 120.34(17) . . ?
C19A C18A H18A 119.9(17) . . ?
C17B C18B H18B 121.9(16) . . ?
C17B C18B C19B 119.97(18) . . ?
C19B C18B H18B 118.2(15) . . ?
C18B C19B H19B 120.8(15) . . ?
C20B C19B C18B 120.55(18) . . ?
C20B C19B H19B 118.6(15) . . ?
C18A C19A H19A 119.1(17) . . ?
C18A C19A C20A 120.62(18) . . ?
C20A C19A H19A 120.2(17) . . ?
C15A C20A H20A 118.5(12) . . ?
C19A C20A C15A 119.92(17) . . ?
C19A C20A H20A 121.6(12) . . ?
C15B C20B H20B 119.7(13) . . ?
C19B C20B C15B 120.06(18) . . ?
C19B C20B H20B 120.3(13) . . ?
C5B C21B H21B 121.7(11) . . ?
C22B C21B C5B 121.56(15) . . ?
C22B C21B H21B 116.8(11) . . ?
C5A C21A H21A 120.3(14) . . ?
C22A C21A C5A 121.51(17) . . ?
C22A C21A H21A 118.2(14) . . ?
C21A C22A H22A 117.3(13) . . ?
C21A C22A C23A 121.08(18) . . ?
C23A C22A H22A 121.5(13) . . ?
C21B C22B H22B 119.0(12) . . ?
C21B C22B C23B 120.65(16) . . ?
C23B C22B H22B 120.3(12) . . ?
C22A C23A H23A 121.3(12) . . ?
C24A C23A C22A 119.18(16) . . ?
C24A C23A H23A 119.5(12) . . ?
C22B C23B H23B 121.2(12) . . ?
C24B C23B C22B 119.34(15) . . ?
C24B C23B H23B 119.4(12) . . ?
C4B C24B H24B 116.2(11) . . ?
C23B C24B C4B 121.25(16) . . ?
C23B C24B H24B 122.5(11) . . ?
C4A C24A H24A 115.3(12) . . ?
C23A C24A C4A 121.25(17) . . ?
C23A C24A H24A 123.4(12) . . ?
O3B C25B C26B 117.04(13) . . ?
O3B C25B C30B 124.41(13) . . ?
C30B C25B C26B 118.53(14) . . ?
O3A C25A C26A 117.03(15) . . ?
O3A C25A C30A 124.59(13) . . ?
C30A C25A C26A 118.36(15) . . ?
C25A C26A H26A 114.0(12) . . ?
C27A C26A C25A 120.84(18) . . ?
C27A C26A H26A 125.1(12) . . ?
C25B C26B H26B 115.2(12) . . ?
C27B C26B C25B 121.21(15) . . ?
C27B C26B H26B 123.6(12) . . ?
C26B C27B H27B 118.7(14) . . ?
C26B C27B C28B 122.07(14) . . ?
C28B C27B H27B 119.3(14) . . ?
C26A C27A H27A 117.0(14) . . ?
C26A C27A C28A 122.54(16) . . ?
C28A C27A H27A 120.3(14) . . ?
C29B C28B C27B 119.07(14) . . ?
C48B C28B C27B 121.01(14) . . ?
C48B C28B C29B 119.91(14) . . ?
C27A C28A C29A 119.10(15) . . ?
C27A C28A C48A 121.49(17) . . ?
C29A C28A C48A 119.41(18) . . ?
C28A C29A C30A 118.65(15) . . ?
C45A C29A C28A 117.51(15) . . ?
C45A C29A C30A 123.84(14) . . ?
C28B C29B C30B 118.87(13) . . ?
C45B C29B C28B 117.17(13) . . ?
C45B C29B C30B 123.96(12) . . ?
C25A C30A C29A 120.50(13) . . ?
C25A C30A C31A 121.17(13) . . ?
C31A C30A C29A 118.16(13) . . ?
C25B C30B C29B 120.21(12) . . ?
C25B C30B C31B 121.13(13) . . ?
C31B C30B C29B 118.57(12) . . ?
N2B C31B C30B 128.02(13) . . ?
N2B C31B H31B 117.9(9) . . ?
C30B C31B H31B 114.1(10) . . ?
N2A C31A C30A 127.74(13) . . ?
N2A C31A H31A 117.8(9) . . ?
C30A C31A H31A 114.3(9) . . ?
C33B C32B N2B 119.55(12) . . ?
C33B C32B C37B 119.56(12) . . ?
C37B C32B N2B 120.87(12) . . ?
C33A C32A N2A 119.41(12) . . ?
C33A C32A C37A 119.18(12) . . ?
C37A C32A N2A 121.38(12) . . ?
C32B C33B H33B 119.6(10) . . ?
C34B C33B C32B 120.73(13) . . ?
C34B C33B H33B 119.7(10) . . ?
C32A C33A H33A 119.9(10) . . ?
C34A C33A C32A 121.10(13) . . ?
C34A C33A H33A 119.0(10) . . ?
C33A C34A H34A 124.1(11) . . ?
C33A C34A C35A 118.71(13) . . ?
C35A C34A H34A 117.2(11) . . ?
C33B C34B H34B 124.6(10) . . ?
C33B C34B C35B 118.72(13) . . ?
C35B C34B H34B 116.7(10) . . ?
C34A C35A Cl2A 119.81(12) . . ?
C36A C35A Cl2A 119.02(11) . . ?
C36A C35A C34A 121.16(13) . . ?
C34B C35B Cl2B 119.75(11) . . ?
C36B C35B Cl2B 118.70(12) . . ?
C36B C35B C34B 121.53(13) . . ?
C35B C36B H36B 122.2(11) . . ?
C35B C36B C37B 119.48(14) . . ?
C37B C36B H36B 118.2(11) . . ?
C35A C36A H36A 119.8(11) . . ?
C35A C36A C37A 120.06(13) . . ?
C37A C36A H36A 120.1(11) . . ?
C32B C37B C38B 122.26(12) . . ?
C36B C37B C32B 119.81(13) . . ?
C36B C37B C38B 117.82(12) . . ?
C32A C37A C38A 123.96(12) . . ?
C36A C37A C32A 119.63(13) . . ?
C36A C37A C38A 116.37(12) . . ?
O4B C38B C37B 120.67(14) . . ?
O4B C38B C39B 122.00(13) . . ?
C39B C38B C37B 117.24(12) . . ?
O4A C38A C37A 120.07(14) . . ?
O4A C38A C39A 121.62(14) . . ?
C39A C38A C37A 118.10(13) . . ?
C40B C39B C38B 122.06(13) . . ?
C40B C39B C44B 119.37(16) . . ?
C44B C39B C38B 118.55(16) . . ?
C40A C39A C38A 121.67(14) . . ?
C40A C39A C44A 119.56(17) . . ?
C44A C39A C38A 118.73(16) . . ?
C39B C40B H40B 118.9(12) . . ?
C41B C40B C39B 120.09(17) . . ?
C41B C40B H40B 121.0(12) . . ?
C39A C40A H40A 120.2(12) . . ?
C41A C40A C39A 119.71(17) . . ?
C41A C40A H40A 120.1(12) . . ?
C40B C41B H41B 117.2(14) . . ?
C42B C41B C40B 119.9(2) . . ?
C42B C41B H41B 122.9(14) . . ?
C40A C41A H41A 119.7(14) . . ?
C42A C41A C40A 120.1(2) . . ?
C42A C41A H41A 120.2(13) . . ?
C41B C42B H42B 117.1(16) . . ?
C41B C42B C43B 120.3(2) . . ?
C43B C42B H42B 122.7(16) . . ?
C41A C42A H42A 119.5(16) . . ?
C41A C42A C43A 120.2(2) . . ?
C43A C42A H42A 120.2(16) . . ?
C42B C43B H43B 120(2) . . ?
C42B C43B C44B 120.6(2) . . ?
C44B C43B H43B 120(2) . . ?
C42A C43A H43A 123.3(15) . . ?
C44A C43A C42A 120.3(2) . . ?
C44A C43A H43A 116.4(16) . . ?
C39B C44B H44B 118.5(14) . . ?
C43B C44B C39B 119.7(2) . . ?
C43B C44B H44B 121.6(14) . . ?
C39A C44A H44A 119.1(13) . . ?
C43A C44A C39A 120.0(2) . . ?
C43A C44A H44A 120.9(13) . . ?
C29A C45A H45A 120.7(13) . . ?
C46A C45A C29A 121.54(17) . . ?
C46A C45A H45A 117.8(13) . . ?
C29B C45B H45B 120.9(11) . . ?
C46B C45B C29B 121.66(14) . . ?
C46B C45B H45B 117.4(11) . . ?
C45A C46A H46A 120.6(13) . . ?
C45A C46A C47A 120.65(19) . . ?
C47A C46A H46A 118.7(13) . . ?
C45B C46B H46B 120.0(12) . . ?
C45B C46B C47B 120.75(15) . . ?
C47B C46B H46B 119.2(12) . . ?
C46A C47A H47A 121.1(15) . . ?
C48A C47A C46A 119.78(17) . . ?
C48A C47A H47A 119.1(15) . . ?
C46B C47B H47B 118.4(13) . . ?
C48B C47B C46B 119.23(15) . . ?
C48B C47B H47B 122.3(12) . . ?
C28A C48A H48A 113.2(14) . . ?
C47A C48A C28A 121.10(18) . . ?
C47A C48A H48A 125.6(14) . . ?
C28B C48B H48B 115.7(12) . . ?
C47B C48B C28B 121.28(15) . . ?
C47B C48B H48B 123.0(12) . . ?
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
Cu1A O1A 1.9068(10) . ?
Cu1A O3A 1.9022(11) . ?
Cu1A N1A 1.9562(11) . ?
Cu1A N2A 1.9561(11) . ?
Cu1B O1B 1.9118(10) . ?
Cu1B O3B 1.9036(11) . ?
Cu1B N1B 1.9627(11) . ?
Cu1B N2B 1.9574(11) . ?
Cl1A C11A 1.7442(14) . ?
Cl1B C11B 1.7455(14) . ?
Cl2A C35A 1.7401(15) . ?
Cl2B C35B 1.7383(14) . ?
O1B C1B 1.2981(17) . ?
O1A C1A 1.2978(18) . ?
O2B C14B 1.2208(18) . ?
O2A C14A 1.2224(17) . ?
O3B C25B 1.2914(18) . ?
O3A C25A 1.2950(19) . ?
O4B C38B 1.2182(19) . ?
O4A C38A 1.217(2) . ?
N1A C7A 1.2994(19) . ?
N1A C8A 1.4287(17) . ?
N1B C7B 1.3021(18) . ?
N1B C8B 1.4247(17) . ?
N2A C31A 1.3137(18) . ?
N2A C32A 1.4252(17) . ?
N2B C31B 1.3113(18) . ?
N2B C32B 1.4289(16) . ?
C1A C2A 1.435(2) . ?
C1A C6A 1.4102(19) . ?
C1B C2B 1.434(2) . ?
C1B C6B 1.4142(19) . ?
C2A H2A 0.94(2) . ?
C2A C3A 1.352(2) . ?
C2B H2B 0.932(18) . ?
C2B C3B 1.351(2) . ?
C3A H3A 0.929(19) . ?
C3A C4A 1.424(2) . ?
C3B H3B 0.978(19) . ?
C3B C4B 1.427(2) . ?
C4A C5A 1.416(2) . ?
C4A C24A 1.413(2) . ?
C4B C5B 1.418(2) . ?
C4B C24B 1.411(2) . ?
C5A C6A 1.453(2) . ?
C5A C21A 1.411(2) . ?
C5B C6B 1.4561(19) . ?
C5B C21B 1.414(2) . ?
C6B C7B 1.4188(19) . ?
C6A C7A 1.4268(19) . ?
C7A H7A 0.953(17) . ?
C7B H7B 0.939(17) . ?
C8A C9A 1.386(2) . ?
C8A C13A 1.4007(19) . ?
C8B C9B 1.3868(19) . ?
C8B C13B 1.4005(19) . ?
C9A H9A 0.871(19) . ?
C9A C10A 1.383(2) . ?
C9B H9B 0.877(18) . ?
C9B C10B 1.384(2) . ?
C10A H10A 0.946(19) . ?
C10A C11A 1.381(2) . ?
C10B H10B 0.953(18) . ?
C10B C11B 1.383(2) . ?
C11A C12A 1.381(2) . ?
C11B C12B 1.388(2) . ?
C12A H12A 0.983(17) . ?
C12A C13A 1.3976(19) . ?
C12B H12B 0.972(18) . ?
C12B C13B 1.397(2) . ?
C13A C14A 1.5014(19) . ?
C13B C14B 1.5075(19) . ?
C14A C15A 1.491(2) . ?
C14B C15B 1.488(2) . ?
C15B C16B 1.388(2) . ?
C15B C20B 1.393(2) . ?
C15A C16A 1.389(2) . ?
C15A C20A 1.394(2) . ?
C16B H16B 0.98(2) . ?
C16B C17B 1.390(2) . ?
C16A H16A 0.98(2) . ?
C16A C17A 1.387(2) . ?
C17A H17A 1.03(2) . ?
C17A C18A 1.380(3) . ?
C17B H17B 1.04(3) . ?
C17B C18B 1.371(3) . ?
C18A H18A 0.88(3) . ?
C18A C19A 1.375(3) . ?
C18B H18B 0.90(2) . ?
C18B C19B 1.385(3) . ?
C19B H19B 1.01(3) . ?
C19B C20B 1.382(3) . ?
C19A H19A 0.95(3) . ?
C19A C20A 1.380(3) . ?
C20A H20A 0.94(2) . ?
C20B H20B 0.94(2) . ?
C21B H21B 0.984(19) . ?
C21B C22B 1.378(2) . ?
C21A H21A 0.94(2) . ?
C21A C22A 1.378(2) . ?
C22A H22A 0.98(2) . ?
C22A C23A 1.388(3) . ?
C22B H22B 0.95(2) . ?
C22B C23B 1.398(3) . ?
C23A H23A 0.96(2) . ?
C23A C24A 1.359(3) . ?
C23B H23B 0.99(2) . ?
C23B C24B 1.367(3) . ?
C24B H24B 0.956(19) . ?
C24A H24A 0.95(2) . ?
C25B C26B 1.440(2) . ?
C25B C30B 1.413(2) . ?
C25A C26A 1.444(2) . ?
C25A C30A 1.410(2) . ?
C26A H26A 0.94(2) . ?
C26A C27A 1.353(3) . ?
C26B H26B 0.96(2) . ?
C26B C27B 1.349(2) . ?
C27B H27B 0.95(2) . ?
C27B C28B 1.425(2) . ?
C27A H27A 0.97(2) . ?
C27A C28A 1.418(3) . ?
C28B C29B 1.4199(19) . ?
C28B C48B 1.417(2) . ?
C28A C29A 1.418(2) . ?
C28A C48A 1.428(3) . ?
C29A C30A 1.460(2) . ?
C29A C45A 1.409(2) . ?
C29B C30B 1.4558(19) . ?
C29B C45B 1.410(2) . ?
C30A C31A 1.415(2) . ?
C30B C31B 1.4185(19) . ?
C31B H31B 0.948(16) . ?
C31A H31A 0.957(17) . ?
C32B C33B 1.3935(19) . ?
C32B C37B 1.3947(19) . ?
C32A C33A 1.3954(19) . ?
C32A C37A 1.3976(19) . ?
C33B H33B 0.959(17) . ?
C33B C34B 1.386(2) . ?
C33A H33A 0.918(17) . ?
C33A C34A 1.382(2) . ?
C34A H34A 0.900(18) . ?
C34A C35A 1.388(2) . ?
C34B H34B 0.921(17) . ?
C34B C35B 1.386(2) . ?
C35A C36A 1.379(2) . ?
C35B C36B 1.381(2) . ?
C36B H36B 0.943(19) . ?
C36B C37B 1.3905(19) . ?
C36A H36A 0.949(19) . ?
C36A C37A 1.387(2) . ?
C37B C38B 1.5116(19) . ?
C37A C38A 1.5120(19) . ?
C38B C39B 1.486(2) . ?
C38A C39A 1.486(2) . ?
C39B C40B 1.390(2) . ?
C39B C44B 1.392(2) . ?
C39A C40A 1.393(2) . ?
C39A C44A 1.395(2) . ?
C40B H40B 0.957(19) . ?
C40B C41B 1.389(2) . ?
C40A H40A 0.94(2) . ?
C40A C41A 1.392(3) . ?
C41B H41B 0.92(2) . ?
C41B C42B 1.372(3) . ?
C41A H41A 0.91(2) . ?
C41A C42A 1.376(3) . ?
C42B H42B 0.97(3) . ?
C42B C43B 1.375(4) . ?
C42A H42A 0.86(2) . ?
C42A C43A 1.384(4) . ?
C43B H43B 0.87(3) . ?
C43B C44B 1.380(3) . ?
C43A H43A 0.92(2) . ?
C43A C44A 1.375(3) . ?
C44B H44B 0.95(2) . ?
C44A H44A 1.00(2) . ?
C45A H45A 1.04(2) . ?
C45A C46A 1.383(2) . ?
C45B H45B 0.993(19) . ?
C45B C46B 1.379(2) . ?
C46A H46A 1.04(2) . ?
C46A C47A 1.389(3) . ?
C46B H46B 1.00(2) . ?
C46B C47B 1.399(2) . ?
C47A H47A 0.96(3) . ?
C47A C48A 1.361(3) . ?
C47B H47B 0.96(2) . ?
C47B C48B 1.365(3) . ?
C48A H48A 0.95(2) . ?
C48B H48B 0.944(19) . ?
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
Cu1A O1A C1A C2A 170.98(11) . . . . ?
Cu1A O1A C1A C6A -9.3(2) . . . . ?
Cu1A O3A C25A C26A 174.37(12) . . . . ?
Cu1A O3A C25A C30A -7.4(2) . . . . ?
Cu1A N1A C7A C6A 2.3(2) . . . . ?
Cu1A N1A C8A C9A 104.55(14) . . . . ?
Cu1A N1A C8A C13A -75.41(15) . . . . ?
Cu1A N2A C31A C30A -4.0(2) . . . . ?
Cu1A N2A C32A C33A -47.65(16) . . . . ?
Cu1A N2A C32A C37A 134.43(11) . . . . ?
Cu1B O1B C1B C2B 173.71(10) . . . . ?
Cu1B O1B C1B C6B -7.5(2) . . . . ?
Cu1B O3B C25B C26B 179.87(11) . . . . ?
Cu1B O3B C25B C30B -1.7(2) . . . . ?
Cu1B N1B C7B C6B 9.1(2) . . . . ?
Cu1B N1B C8B C9B 110.38(13) . . . . ?
Cu1B N1B C8B C13B -69.77(14) . . . . ?
Cu1B N2B C31B C30B -3.1(2) . . . . ?
Cu1B N2B C32B C33B -53.64(15) . . . . ?
Cu1B N2B C32B C37B 127.81(11) . . . . ?
Cl1A C11A C12A C13A 178.46(11) . . . . ?
Cl1B C11B C12B C13B 176.04(11) . . . . ?
Cl2A C35A C36A C37A 179.76(12) . . . . ?
Cl2B C35B C36B C37B -179.25(12) . . . . ?
O1B C1B C2B C3B 179.60(14) . . . . ?
O1B C1B C6B C5B 179.18(13) . . . . ?
O1B C1B C6B C7B -7.3(2) . . . . ?
O1A C1A C2A C3A 179.84(16) . . . . ?
O1A C1A C6A C5A -178.40(14) . . . . ?
O1A C1A C6A C7A -0.2(2) . . . . ?
O2B C14B C15B C16B -170.73(17) . . . . ?
O2B C14B C15B C20B 4.5(2) . . . . ?
O2A C14A C15A C16A -153.66(15) . . . . ?
O2A C14A C15A C20A 21.8(2) . . . . ?
O3B C25B C26B C27B 179.65(16) . . . . ?
O3B C25B C30B C29B 179.39(13) . . . . ?
O3B C25B C30B C31B -4.1(2) . . . . ?
O3A C25A C26A C27A 179.49(17) . . . . ?
O3A C25A C30A C29A 179.91(14) . . . . ?
O3A C25A C30A C31A -4.9(2) . . . . ?
O4B C38B C39B C40B -177.14(14) . . . . ?
O4B C38B C39B C44B 4.4(2) . . . . ?
O4A C38A C39A C40A -175.90(15) . . . . ?
O4A C38A C39A C44A 6.6(2) . . . . ?
N1A C8A C9A C10A 178.52(14) . . . . ?
N1A C8A C13A C12A -176.72(13) . . . . ?
N1A C8A C13A C14A 5.6(2) . . . . ?
N1B C8B C9B C10B 177.93(13) . . . . ?
N1B C8B C13B C12B -177.34(12) . . . . ?
N1B C8B C13B C14B 1.92(19) . . . . ?
N2A C32A C33A C34A -174.65(13) . . . . ?
N2A C32A C37A C36A 173.22(13) . . . . ?
N2A C32A C37A C38A -9.3(2) . . . . ?
N2B C32B C33B C34B -174.66(13) . . . . ?
N2B C32B C37B C36B 174.19(13) . . . . ?
N2B C32B C37B C38B -9.5(2) . . . . ?
C1A C2A C3A C4A -1.8(3) . . . . ?
C1A C6A C7A N1A 3.6(2) . . . . ?
C1B C2B C3B C4B 0.4(2) . . . . ?
C1B C6B C7B N1B 6.1(2) . . . . ?
C2A C1A C6A C5A 1.3(2) . . . . ?
C2A C1A C6A C7A 179.54(14) . . . . ?
C2A C3A C4A C5A 2.0(2) . . . . ?
C2A C3A C4A C24A -177.36(16) . . . . ?
C2B C1B C6B C5B -2.09(19) . . . . ?
C2B C1B C6B C7B 171.48(13) . . . . ?
C2B C3B C4B C5B -0.3(2) . . . . ?
C2B C3B C4B C24B -179.76(15) . . . . ?
C3A C4A C5A C6A -0.5(2) . . . . ?
C3A C4A C5A C21A -179.97(15) . . . . ?
C3A C4A C24A C23A 178.96(16) . . . . ?
C3B C4B C5B C6B -1.08(19) . . . . ?
C3B C4B C5B C21B 179.14(13) . . . . ?
C3B C4B C24B C23B 179.84(15) . . . . ?
C4A C5A C6A C1A -1.1(2) . . . . ?
C4A C5A C6A C7A -179.34(13) . . . . ?
C4A C5A C21A C22A 1.3(2) . . . . ?
C4B C5B C6B C1B 2.26(19) . . . . ?
C4B C5B C6B C7B -171.36(12) . . . . ?
C4B C5B C21B C22B 1.7(2) . . . . ?
C5A C4A C24A C23A -0.3(2) . . . . ?
C5A C6A C7A N1A -178.20(13) . . . . ?
C5A C21A C22A C23A -0.9(3) . . . . ?
C5B C4B C24B C23B 0.3(2) . . . . ?
C5B C6B C7B N1B 179.68(13) . . . . ?
C5B C21B C22B C23B -1.0(2) . . . . ?
C6B C1B C2B C3B 0.8(2) . . . . ?
C6B C5B C21B C22B -178.06(14) . . . . ?
C6A C1A C2A C3A 0.1(2) . . . . ?
C6A C5A C21A C22A -178.17(16) . . . . ?
C7A N1A C8A C9A -72.79(18) . . . . ?
C7A N1A C8A C13A 107.25(15) . . . . ?
C7B N1B C8B C9B -66.34(17) . . . . ?
C7B N1B C8B C13B 113.50(14) . . . . ?
C8A N1A C7A C6A 179.39(13) . . . . ?
C8A C9A C10A C11A -1.5(2) . . . . ?
C8A C13A C14A O2A 37.5(2) . . . . ?
C8A C13A C14A C15A -142.64(14) . . . . ?
C8B N1B C7B C6B -174.52(13) . . . . ?
C8B C9B C10B C11B -0.8(2) . . . . ?
C8B C13B C14B O2B 48.0(2) . . . . ?
C8B C13B C14B C15B -128.60(14) . . . . ?
C9A C8A C13A C12A 3.3(2) . . . . ?
C9A C8A C13A C14A -174.38(14) . . . . ?
C9A C10A C11A Cl1A -176.63(12) . . . . ?
C9A C10A C11A C12A 2.6(2) . . . . ?
C9B C8B C13B C12B 2.5(2) . . . . ?
C9B C8B C13B C14B -178.23(13) . . . . ?
C9B C10B C11B Cl1B -175.45(12) . . . . ?
C9B C10B C11B C12B 2.9(2) . . . . ?
C10A C11A C12A C13A -0.8(2) . . . . ?
C10B C11B C12B C13B -2.3(2) . . . . ?
C11A C12A C13A C8A -2.2(2) . . . . ?
C11A C12A C13A C14A 175.55(13) . . . . ?
C11B C12B C13B C8B -0.5(2) . . . . ?
C11B C12B C13B C14B -179.70(13) . . . . ?
C12A C13A C14A O2A -140.18(15) . . . . ?
C12A C13A C14A C15A 39.69(19) . . . . ?
C12B C13B C14B O2B -132.72(16) . . . . ?
C12B C13B C14B C15B 50.64(19) . . . . ?
C13A C8A C9A C10A -1.5(2) . . . . ?
C13A C14A C15A C16A 26.5(2) . . . . ?
C13A C14A C15A C20A -158.02(14) . . . . ?
C13B C8B C9B C10B -1.9(2) . . . . ?
C13B C14B C15B C16B 5.9(2) . . . . ?
C13B C14B C15B C20B -178.81(15) . . . . ?
C14A C15A C16A C17A 176.75(15) . . . . ?
C14A C15A C20A C19A -177.71(16) . . . . ?
C14B C15B C16B C17B 176.86(18) . . . . ?
C14B C15B C20B C19B -175.27(18) . . . . ?
C15B C16B C17B C18B -2.0(4) . . . . ?
C15A C16A C17A C18A 0.3(3) . . . . ?
C16B C15B C20B C19B 0.2(3) . . . . ?
C16B C17B C18B C19B 0.6(4) . . . . ?
C16A C15A C20A C19A -2.1(3) . . . . ?
C16A C17A C18A C19A -1.0(3) . . . . ?
C17A C18A C19A C20A 0.1(3) . . . . ?
C17B C18B C19B C20B 1.2(4) . . . . ?
C18A C19A C20A C15A 1.4(3) . . . . ?
C18B C19B C20B C15B -1.6(3) . . . . ?
C20A C15A C16A C17A 1.2(2) . . . . ?
C20B C15B C16B C17B 1.6(3) . . . . ?
C21B C5B C6B C1B -177.97(13) . . . . ?
C21B C5B C6B C7B 8.4(2) . . . . ?
C21B C22B C23B C24B -0.1(2) . . . . ?
C21A C5A C6A C1A 178.34(15) . . . . ?
C21A C5A C6A C7A 0.1(2) . . . . ?
C21A C22A C23A C24A -0.1(3) . . . . ?
C22A C23A C24A C4A 0.7(3) . . . . ?
C22B C23B C24B C4B 0.4(2) . . . . ?
C24B C4B C5B C6B 178.43(13) . . . . ?
C24B C4B C5B C21B -1.4(2) . . . . ?
C24A C4A C5A C6A 178.83(13) . . . . ?
C24A C4A C5A C21A -0.7(2) . . . . ?
C25B C26B C27B C28B 0.3(3) . . . . ?
C25B C30B C31B N2B 6.8(2) . . . . ?
C25A C26A C27A C28A 0.0(3) . . . . ?
C25A C30A C31A N2A 10.9(2) . . . . ?
C26A C25A C30A C29A -1.9(2) . . . . ?
C26A C25A C30A C31A 173.30(15) . . . . ?
C26A C27A C28A C29A -0.4(3) . . . . ?
C26A C27A C28A C48A 179.07(18) . . . . ?
C26B C25B C30B C29B -2.2(2) . . . . ?
C26B C25B C30B C31B 174.26(14) . . . . ?
C26B C27B C28B C29B -0.6(2) . . . . ?
C26B C27B C28B C48B 178.74(16) . . . . ?
C27B C28B C29B C30B -0.5(2) . . . . ?
C27B C28B C29B C45B 178.75(14) . . . . ?
C27B C28B C48B C47B -178.78(15) . . . . ?
C27A C28A C29A C30A -0.4(2) . . . . ?
C27A C28A C29A C45A 178.71(15) . . . . ?
C27A C28A C48A C47A -178.42(17) . . . . ?
C28B C29B C30B C25B 1.91(19) . . . . ?
C28B C29B C30B C31B -174.65(12) . . . . ?
C28B C29B C45B C46B 0.4(2) . . . . ?
C28A C29A C30A C25A 1.5(2) . . . . ?
C28A C29A C30A C31A -173.83(13) . . . . ?
C28A C29A C45A C46A 0.6(2) . . . . ?
C29A C28A C48A C47A 1.0(2) . . . . ?
C29A C30A C31A N2A -173.78(13) . . . . ?
C29A C45A C46A C47A -0.7(3) . . . . ?
C29B C28B C48B C47B 0.5(2) . . . . ?
C29B C30B C31B N2B -176.72(13) . . . . ?
C29B C45B C46B C47B -0.2(2) . . . . ?
C30A C25A C26A C27A 1.2(3) . . . . ?
C30A C29A C45A C46A 179.61(15) . . . . ?
C30B C25B C26B C27B 1.1(3) . . . . ?
C30B C29B C45B C46B 179.65(14) . . . . ?
C31B N2B C32B C33B 122.77(13) . . . . ?
C31B N2B C32B C37B -55.77(17) . . . . ?
C31A N2A C32A C33A 127.90(14) . . . . ?
C31A N2A C32A C37A -50.02(18) . . . . ?
C32B N2B C31B C30B -179.42(13) . . . . ?
C32B C33B C34B C35B -0.6(2) . . . . ?
C32B C37B C38B O4B 105.14(17) . . . . ?
C32B C37B C38B C39B -78.18(17) . . . . ?
C32A N2A C31A C30A -179.41(13) . . . . ?
C32A C33A C34A C35A 0.2(2) . . . . ?
C32A C37A C38A O4A 110.46(17) . . . . ?
C32A C37A C38A C39A -74.74(18) . . . . ?
C33B C32B C37B C36B -4.3(2) . . . . ?
C33B C32B C37B C38B 171.93(13) . . . . ?
C33B C34B C35B Cl2B 178.80(11) . . . . ?
C33B C34B C35B C36B -2.2(2) . . . . ?
C33A C32A C37A C36A -4.7(2) . . . . ?
C33A C32A C37A C38A 172.76(13) . . . . ?
C33A C34A C35A Cl2A 178.84(11) . . . . ?
C33A C34A C35A C36A -2.4(2) . . . . ?
C34A C35A C36A C37A 1.0(2) . . . . ?
C34B C35B C36B C37B 1.8(2) . . . . ?
C35A C36A C37A C32A 2.6(2) . . . . ?
C35A C36A C37A C38A -175.06(14) . . . . ?
C35B C36B C37B C32B 1.6(2) . . . . ?
C35B C36B C37B C38B -174.89(14) . . . . ?
C36B C37B C38B O4B -78.51(19) . . . . ?
C36B C37B C38B C39B 98.17(16) . . . . ?
C36A C37A C38A O4A -72.01(19) . . . . ?
C36A C37A C38A C39A 102.79(16) . . . . ?
C37B C32B C33B C34B 3.9(2) . . . . ?
C37B C38B C39B C40B 6.2(2) . . . . ?
C37B C38B C39B C44B -172.25(14) . . . . ?
C37A C32A C33A C34A 3.3(2) . . . . ?
C37A C38A C39A C40A 9.4(2) . . . . ?
C37A C38A C39A C44A -168.08(14) . . . . ?
C38B C39B C40B C41B -179.47(14) . . . . ?
C38B C39B C44B C43B 178.62(18) . . . . ?
C38A C39A C40A C41A -179.37(15) . . . . ?
C38A C39A C44A C43A 178.29(17) . . . . ?
C39B C40B C41B C42B 0.9(3) . . . . ?
C39A C40A C41A C42A 1.5(3) . . . . ?
C40B C39B C44B C43B 0.1(3) . . . . ?
C40B C41B C42B C43B 0.2(3) . . . . ?
C40A C39A C44A C43A 0.8(3) . . . . ?
C40A C41A C42A C43A 0.2(3) . . . . ?
C41B C42B C43B C44B -1.1(4) . . . . ?
C41A C42A C43A C44A -1.3(3) . . . . ?
C42B C43B C44B C39B 1.0(3) . . . . ?
C42A C43A C44A C39A 0.9(3) . . . . ?
C44B C39B C40B C41B -1.0(2) . . . . ?
C44A C39A C40A C41A -1.9(2) . . . . ?
C45A C29A C30A C25A -177.48(14) . . . . ?
C45A C29A C30A C31A 7.2(2) . . . . ?
C45A C46A C47A C48A 0.9(3) . . . . ?
C45B C29B C30B C25B -177.29(13) . . . . ?
C45B C29B C30B C31B 6.2(2) . . . . ?
C45B C46B C47B C48B 0.2(2) . . . . ?
C46A C47A C48A C28A -1.1(3) . . . . ?
C46B C47B C48B C28B -0.3(2) . . . . ?
C48A C28A C29A C30A -179.82(14) . . . . ?
C48A C28A C29A C45A -0.8(2) . . . . ?
C48B C28B C29B C30B -179.84(13) . . . . ?
C48B C28B C29B C45B -0.6(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
1.9996 -0.9901 -2.0123 0.0980 -0.2451 -0.0109
0.0035 -1.0036 1.0042 0.0876 0.0692 -0.0124
2.0025 -0.9892 1.9898 0.0540 0.0287 -0.2758
-0.9949 -1.0105 2.0122 0.0879 0.1922 0.0200
-2.0046 1.9933 -0.9929 -0.1636 0.0390 0.1557
0.9970 1.0112 0.9894 -0.1209 0.0132 -0.2187
-1.0048 2.0006 0.0001 -0.1859 0.0529 -0.0091
-1.0005 0.9972 2.0048 -0.1093 0.1906 -0.0877
1.0005 -0.9972 -2.0048 0.1093 -0.1906 0.0877
-1.0012 0.9970 1.0043 -0.0983 0.1221 -0.0215
