#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:44:33 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303875 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/39/7063976.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_7063976
loop_
_publ_author_name
'Enamullah, Mohammed'
'Haque, Imdadul'
'Abdullah, Galib'
'Sourav, Fahad Hossain'
'Jhumur, Nisat Taslum'
'Islam, Mohammad Khairul'
'Haj Hassani Sohi, Takin'
'Ferber, Peter'
'Janiak, Christoph'
_publ_section_title
;
 Dinuclear vs. mononuclear copper(ii) complexes with
 nitrophenylimino-benzylal- vs. -naphthylal-based Schiff base ligands
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17106
_journal_page_last               17123
_journal_paper_doi               10.1039/D5NJ02584B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C56 H44 Cu2 N8 O12'
_chemical_formula_sum            'C56 H44 Cu2 N8 O12'
_chemical_formula_weight         1148.07
_chemical_name_systematic
;
Bis{2-((Z)-(2-methyl-4-nitro-phenylimino)methyl)phenolato-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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-06-12 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                106.1372(10)
_cell_angle_beta                 98.9681(11)
_cell_angle_gamma                102.7552(12)
_cell_formula_units_Z            4
_cell_length_a                   13.8495(2)
_cell_length_b                   19.6780(3)
_cell_length_c                   20.54938(19)
_cell_measurement_reflns_used    58908
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      79.0320
_cell_measurement_theta_min      2.4170
_cell_volume                     5103.90(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.15
_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 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -28.00   0.50    0.33    --  -48.47 -76.00 119.00  182
  2  ω   -119.00 -28.00   0.50    0.33    --  -48.47 -76.00 119.00  182
  3  ω     28.00 120.00   0.50    0.33    --   48.47  76.00-114.00  184
  4  ω    -22.00  69.00   0.50    0.33    --   48.47 -76.00 119.00  182
  5  ω   -161.00 -70.00   0.50    1.31    --  -90.00 -76.00 119.00  182
  6  ω   -106.00 -18.00   0.50    1.31    --  -90.00  76.00-114.00  176
  7  ω     41.00  96.00   0.50    1.31    --  111.50 -76.00 119.00  110
  8  ω     91.00 178.00   0.50    1.31    --  111.50  76.00-114.00  174
  9  ω   -119.00 -41.00   0.50    0.33    --  -48.47-178.00 -30.00  156
 10  ω    -31.00  25.00   0.50    0.33    --  -48.47  19.00-180.00  112
 11  ω    -69.00  24.00   0.50    0.33    --  -48.47  76.00-114.00  186
 12  ω    -31.00  25.00   0.50    0.33    --  -48.47  19.00-120.00  112
 13  ω     41.00 120.00   0.50    0.33    --   48.47  38.00  90.00  158
 14  ω    -24.00  21.00   0.50    0.33    --   48.47 -19.00-180.00   90
 15  ω    -56.00 -18.00   0.50    1.31    --  -90.00  45.00-120.00   76
 16  ω    -56.00 -18.00   0.50    1.31    --  -90.00  45.00  90.00   76
 17  ω    -76.00 -18.00   0.50    1.31    --  -90.00  61.00  90.00  116
 18  ω    -56.00 -18.00   0.50    1.31    --  -90.00  45.00  30.00   76
 19  ω    -76.00 -18.00   0.50    1.31    --  -90.00  61.00  60.00  116
 20  ω   -161.00 -83.00   0.50    1.31    --  -90.00 -95.00-180.00  156
 21  ω   -161.00 -83.00   0.50    1.31    --  -90.00 -95.00-150.00  156
 22  ω     42.00 103.00   0.50    1.31    --  111.50-102.00-157.34  122
 23  ω     42.00 103.00   0.50    1.31    --  111.50-102.00-157.34  122
 24  ω     43.00 104.00   0.50    1.31    --  111.50 -97.00  17.23  122
 25  ω    106.00 177.00   0.50    1.31    --  111.50  15.00  60.00  142
 26  ω    105.00 166.00   0.50    1.31    --  111.50  15.00 -30.00  122
 27  ω     78.00 108.00   0.50    1.31    --  111.50-108.00 110.29   60
 28  ω     49.00  74.00   0.50    1.31    --  111.50-108.00 110.29   50
 29  ω     82.00 108.00   0.50    1.31    --  111.50-125.00 -30.00   52
 30  ω     45.00 105.00   0.50    1.31    --  111.50 -95.00-120.00  120
 31  ω     43.00  79.00   0.50    1.31    --  111.50-125.00 -30.00   72
 32  ω    104.00 178.00   0.50    1.31    --  111.50  30.00-180.00  148
 33  ω    126.00 166.00   0.50    1.31    --  111.50  30.00-150.00   80
 34  ω     48.00 103.00   0.50    1.31    --  111.50 -95.00 150.00  110
 35  ω     81.00 107.00   0.50    1.31    --  111.50-102.00 -43.56   52
 36  ω    112.00 153.00   0.50    1.31    --  111.50  15.00 150.00   82
 37  ω     42.00  99.00   0.50    1.31    --  111.50 -95.00-150.00  114
 38  ω     93.00 175.00   0.50    1.31    --  111.50  77.00 150.00  164
 39  ω     80.00 105.00   0.50    1.31    --  111.50 -95.00 -30.00   50
 40  ω     51.00  76.00   0.50    1.31    --  111.50 -95.00 -30.00   50
 41  ω     41.00 105.00   0.50    1.31    --  111.50 -95.00  90.00  128
 42  ω    104.00 162.00   0.50    1.31    --  111.50  30.00-120.00  116
 43  ω     82.00 110.00   0.50    1.31    --  111.50-125.00  90.00   56
 44  ω     79.00 104.00   0.50    1.31    --  111.50 -95.00 120.00   50
 45  ω     41.00  67.00   0.50    1.31    --  111.50 -95.00  60.00   52
 46  ω     80.00 105.00   0.50    1.31    --  111.50 -95.00  60.00   50
 47  ω     77.00 106.00   0.50    1.31    --  111.50-103.00  -3.62   58
 48  ω     43.00  85.00   0.50    1.31    --  111.50 -77.00-120.00   84
 49  ω     41.00  67.00   0.50    1.31    --  111.50 -95.00   0.00   52
 50  ω     42.00  68.00   0.50    1.31    --  111.50-103.00  -3.62   52
 51  ω     42.00  74.00   0.50    1.31    --  111.50-102.00 -43.56   64
;
_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      0.0666851000
_diffrn_orient_matrix_UB_12      0.0606990000
_diffrn_orient_matrix_UB_13      0.0668863000
_diffrn_orient_matrix_UB_21      -0.0847330000
_diffrn_orient_matrix_UB_22      0.0392429000
_diffrn_orient_matrix_UB_23      0.0028698000
_diffrn_orient_matrix_UB_31      -0.0460454000
_diffrn_orient_matrix_UB_32      -0.0444490000
_diffrn_orient_matrix_UB_33      0.0442147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            101169
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.061
_diffrn_reflns_theta_min         2.434
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
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 green'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         21404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0387
_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)+(0.0487P)²+3.8803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19160
_reflns_number_total             21404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj02584b2.cif
_cod_data_source_block           cul128
_cod_depositor_comments
'Adding full bibliography for 7063972--7063976.cif.'
_cod_original_cell_volume        5103.87(11)
_cod_database_code               7063976
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CuC27H19N4O6
_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.
;
_cell_oxdiff_angle_alpha         106.1372(10)
_cell_oxdiff_angle_beta          98.9681(11)
_cell_oxdiff_angle_gamma         102.7552(12)
_cell_oxdiff_length_a            13.8495(2)
_cell_oxdiff_length_b            19.6780(3)
_cell_oxdiff_length_c            20.54938(19)
_cell_oxdiff_measurement_reflns_used 58908
_cell_oxdiff_volume              5103.87(11)
_shelx_estimated_absorpt_t_max   0.814
_shelx_estimated_absorpt_t_min   0.683
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C9A(H9A), C10A(H10A),
 C12A(H12A), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C21A(H21A),
 C23A(H23A), C24A(H24A), C26A(H26A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C7B(H7B), C9B(H9B), C10B(H10B), C12B(H12B), C16B(H16B), C17B(H17B), C18B(H18B),
  C19B(H19B), C21B(H21B), C23B(H23B), C24B(H24B), C26B(H26B), C2C(H2C),
 C2D(H2D), C3C(H3C), C3D(H3D), C4C(H4C), C4D(H4D), C5C(H5C), C5D(H5D), C7C(H7C),
  C7D(H7D), C9C(H9C), C9D(H9D), C10C(H10C), C10D(H10D), C12C(H12C), C12D(H12D),
 C16C(H16C), C16D(H16D), C17C(H17C), C17D(H17D), C18C(H18C), C18D(H18D),
 C19C(H19C), C19D(H19D), C21C(H21C), C21D(H21D), C23C(H23C), C23D(H23D),
 C24C(H24C), C24D(H24D), C26C(H26C), C26D(H26D)
2.b Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C28A(H28A,H28B,H28C), C14B(H14D,H14E,H14F), C28B(H28D,
 H28E,H28F), C14C(H14G,H14H,H14I), C14D(H14J,H14K,H14L), C28C(H28G,H28H,H28I),
 C28D(H28J,H28K,H28L)
;
_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 2.137
_oxdiff_exptl_absorpt_empirical_full_min 0.668
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 0.52032(2) 0.82958(2) 0.66696(2) 0.02316(7) Uani 1 1 d . . . . .
O1A O 0.37653(10) 0.80903(7) 0.64431(7) 0.0260(3) Uani 1 1 d . . . . .
O2A O 0.99480(13) 0.98626(11) 0.58257(12) 0.0585(5) Uani 1 1 d . . . . .
O3A O 0.93967(14) 0.89376(13) 0.48790(10) 0.0588(5) Uani 1 1 d . . . . .
O4A O 0.65704(10) 0.82820(8) 0.67852(7) 0.0274(3) Uani 1 1 d . . . . .
O5A O 0.14837(14) 0.93253(10) 0.87043(10) 0.0477(4) Uani 1 1 d . . . . .
O6A O 0.10666(12) 0.81731(9) 0.86099(9) 0.0400(4) Uani 1 1 d . . . . .
N1A N 0.53599(12) 0.87970(9) 0.59454(8) 0.0243(3) Uani 1 1 d . . . . .
N2A N 0.92621(14) 0.93621(12) 0.53978(11) 0.0390(4) Uani 1 1 d . . . . .
N3A N 0.52112(12) 0.84063(9) 0.76683(8) 0.0239(3) Uani 1 1 d . . . . .
N4A N 0.16484(14) 0.87197(10) 0.85698(9) 0.0323(4) Uani 1 1 d . . . . .
C1A C 0.32167(15) 0.84105(10) 0.61110(10) 0.0247(4) Uani 1 1 d . . . . .
C2A C 0.21968(15) 0.83344(11) 0.61617(11) 0.0289(4) Uani 1 1 d . . . . .
H2A H 0.1929 0.8067 0.6444 0.035 Uiso 1 1 calc R U . . .
C3A C 0.15830(16) 0.86422(12) 0.58077(12) 0.0338(5) Uani 1 1 d . . . . .
H3A H 0.0897 0.8580 0.5847 0.041 Uiso 1 1 calc R U . . .
C4A C 0.19537(17) 0.90454(13) 0.53917(12) 0.0367(5) Uani 1 1 d . . . . .
H4A H 0.1525 0.9256 0.5151 0.044 Uiso 1 1 calc R U . . .
C5A C 0.29384(16) 0.91315(12) 0.53366(11) 0.0315(4) Uani 1 1 d . . . . .
H5A H 0.3190 0.9403 0.5052 0.038 Uiso 1 1 calc R U . . .
C6A C 0.35939(15) 0.88264(11) 0.56923(10) 0.0265(4) Uani 1 1 d . . . . .
C7A C 0.46253(15) 0.89657(10) 0.56130(10) 0.0259(4) Uani 1 1 d . . . . .
H7A H 0.4782 0.9205 0.5284 0.031 Uiso 1 1 calc R U . . .
C8A C 0.63373(15) 0.89812(11) 0.57879(10) 0.0253(4) Uani 1 1 d . . . . .
C9A C 0.64882(15) 0.85616(11) 0.51698(10) 0.0284(4) Uani 1 1 d . . . . .
H9A H 0.5933 0.8185 0.4843 0.034 Uiso 1 1 calc R U . . .
C10A C 0.74443(17) 0.86877(12) 0.50249(11) 0.0326(4) Uani 1 1 d . . . . .
H10A H 0.7557 0.8404 0.4602 0.039 Uiso 1 1 calc R U . . .
C11A C 0.82294(15) 0.92437(12) 0.55193(11) 0.0309(4) Uani 1 1 d . . . . .
C12A C 0.80858(16) 0.96798(12) 0.61325(11) 0.0311(4) Uani 1 1 d . . . . .
H12A H 0.8639 1.0067 0.6450 0.037 Uiso 1 1 calc R U . . .
C13A C 0.71320(15) 0.95502(11) 0.62831(10) 0.0276(4) Uani 1 1 d . . . . .
C14A C 0.69633(17) 0.99943(12) 0.69567(11) 0.0343(5) Uani 1 1 d . . . . .
H14A H 0.6440 1.0239 0.6859 0.051 Uiso 1 1 calc R U . . .
H14B H 0.7600 1.0366 0.7230 0.051 Uiso 1 1 calc R U . . .
H14C H 0.6739 0.9668 0.7220 0.051 Uiso 1 1 calc R U . . .
C15A C 0.71642(14) 0.82264(10) 0.73098(10) 0.0255(4) Uani 1 1 d . . . . .
C16A C 0.81223(16) 0.81188(13) 0.72319(11) 0.0340(5) Uani 1 1 d . . . . .
H16A H 0.8303 0.8083 0.6799 0.041 Uiso 1 1 calc R U . . .
C17A C 0.87972(17) 0.80648(15) 0.77682(13) 0.0422(5) Uani 1 1 d . . . . .
H17A H 0.9431 0.7985 0.7699 0.051 Uiso 1 1 calc R U . . .
C18A C 0.85599(19) 0.81257(17) 0.84144(14) 0.0485(6) Uani 1 1 d . . . . .
H18A H 0.9032 0.8093 0.8785 0.058 Uiso 1 1 calc R U . . .
C19A C 0.76415(18) 0.82322(15) 0.85077(12) 0.0415(5) Uani 1 1 d . . . . .
H19A H 0.7487 0.8280 0.8950 0.050 Uiso 1 1 calc R U . . .
C20A C 0.69156(15) 0.82730(12) 0.79640(11) 0.0295(4) Uani 1 1 d . . . . .
C21A C 0.59666(15) 0.83747(11) 0.81040(10) 0.0283(4) Uani 1 1 d . . . . .
H21A H 0.5885 0.8424 0.8564 0.034 Uiso 1 1 calc R U . . .
C22A C 0.43231(15) 0.85024(11) 0.79145(9) 0.0248(4) Uani 1 1 d . . . . .
C23A C 0.36884(17) 0.79157(11) 0.80256(11) 0.0317(4) Uani 1 1 d . . . . .
H23A H 0.3865 0.7465 0.7956 0.038 Uiso 1 1 calc R U . . .
C24A C 0.28007(17) 0.79766(12) 0.82365(12) 0.0327(4) Uani 1 1 d . . . . .
H24A H 0.2356 0.7572 0.8304 0.039 Uiso 1 1 calc R U . . .
C25A C 0.25848(15) 0.86440(11) 0.83451(10) 0.0280(4) Uani 1 1 d . . . . .
C26A C 0.32109(16) 0.92393(11) 0.82438(11) 0.0304(4) Uani 1 1 d . . . . .
H26A H 0.3040 0.9693 0.8331 0.037 Uiso 1 1 calc R U . . .
C27A C 0.40887(16) 0.91771(11) 0.80153(10) 0.0285(4) Uani 1 1 d . . . . .
C28A C 0.47575(19) 0.98045(12) 0.78709(14) 0.0407(5) Uani 1 1 d . . . . .
H28A H 0.4760 0.9662 0.7375 0.061 Uiso 1 1 calc R U . . .
H28B H 0.5453 0.9925 0.8148 0.061 Uiso 1 1 calc R U . . .
H28C H 0.4497 1.0236 0.7996 0.061 Uiso 1 1 calc R U . . .
Cu1B Cu 0.33575(2) 0.66986(2) 0.59889(2) 0.02301(7) Uani 1 1 d . . . . .
O1B O 0.47630(10) 0.69749(7) 0.59892(7) 0.0238(3) Uani 1 1 d . . . . .
O2B O -0.18326(13) 0.56541(10) 0.38048(11) 0.0515(5) Uani 1 1 d . . . . .
O3B O -0.14333(13) 0.67642(11) 0.37763(11) 0.0524(5) Uani 1 1 d . . . . .
O4B O 0.20279(10) 0.66718(8) 0.60938(7) 0.0272(3) Uani 1 1 d . . . . .
O5B O 0.76521(13) 0.52157(10) 0.68124(9) 0.0428(4) Uani 1 1 d . . . . .
O6B O 0.80788(12) 0.61194(10) 0.77811(9) 0.0421(4) Uani 1 1 d . . . . .
N1B N 0.29279(12) 0.65604(9) 0.49640(8) 0.0243(3) Uani 1 1 d . . . . .
N2B N -0.12043(14) 0.62397(11) 0.39026(10) 0.0360(4) Uani 1 1 d . . . . .
N3B N 0.36079(12) 0.61960(9) 0.67008(8) 0.0232(3) Uani 1 1 d . . . . .
N4B N 0.74609(14) 0.57094(10) 0.72442(10) 0.0329(4) Uani 1 1 d . . . . .
C1B C 0.51806(14) 0.68357(10) 0.54474(10) 0.0226(4) Uani 1 1 d . . . . .
C2B C 0.62248(15) 0.68804(10) 0.55599(10) 0.0269(4) Uani 1 1 d . . . . .
H2B H 0.6605 0.6987 0.6020 0.032 Uiso 1 1 calc R U . . .
C3B C 0.67077(16) 0.67736(11) 0.50177(11) 0.0302(4) Uani 1 1 d . . . . .
H3B H 0.7417 0.6821 0.5112 0.036 Uiso 1 1 calc R U . . .
C4B C 0.61672(16) 0.65956(11) 0.43285(11) 0.0305(4) Uani 1 1 d . . . . .
H4B H 0.6505 0.6524 0.3957 0.037 Uiso 1 1 calc R U . . .
C5B C 0.51432(15) 0.65264(11) 0.42018(10) 0.0269(4) Uani 1 1 d . . . . .
H5B H 0.4770 0.6397 0.3735 0.032 Uiso 1 1 calc R U . . .
C6B C 0.46272(15) 0.66432(10) 0.47509(10) 0.0249(4) Uani 1 1 d . . . . .
C7B C 0.35512(15) 0.65509(10) 0.45535(10) 0.0256(4) Uani 1 1 d . . . . .
H7B H 0.3271 0.6476 0.4078 0.031 Uiso 1 1 calc R U . . .
C8B C 0.18816(14) 0.64614(11) 0.46684(9) 0.0250(4) Uani 1 1 d . . . . .
C9B C 0.15904(15) 0.70536(11) 0.45488(10) 0.0278(4) Uani 1 1 d . . . . .
H9B H 0.2089 0.7505 0.4634 0.033 Uiso 1 1 calc R U . . .
C10B C 0.05737(16) 0.69876(12) 0.43047(10) 0.0307(4) Uani 1 1 d . . . . .
H10B H 0.0362 0.7393 0.4231 0.037 Uiso 1 1 calc R U . . .
C11B C -0.01261(15) 0.63159(12) 0.41713(10) 0.0292(4) Uani 1 1 d . . . . .
C12B C 0.01530(15) 0.57122(12) 0.42727(11) 0.0305(4) Uani 1 1 d . . . . .
H12B H -0.0347 0.5255 0.4163 0.037 Uiso 1 1 calc R U . . .
C13B C 0.11665(15) 0.57794(11) 0.45349(10) 0.0276(4) Uani 1 1 d . . . . .
C14B C 0.14920(17) 0.51484(12) 0.46790(12) 0.0358(5) Uani 1 1 d . . . . .
H14D H 0.2021 0.5048 0.4431 0.054 Uiso 1 1 calc R U . . .
H14E H 0.0906 0.4710 0.4520 0.054 Uiso 1 1 calc R U . . .
H14F H 0.1762 0.5274 0.5181 0.054 Uiso 1 1 calc R U . . .
C15B C 0.15609(14) 0.64575(10) 0.65348(10) 0.0245(4) Uani 1 1 d . . . . .
C16B C 0.05808(16) 0.65569(12) 0.65490(12) 0.0327(4) Uani 1 1 d . . . . .
H16B H 0.0299 0.6792 0.6252 0.039 Uiso 1 1 calc R U . . .
C17B C 0.00289(17) 0.63194(14) 0.69853(13) 0.0391(5) Uani 1 1 d . . . . .
H17B H -0.0627 0.6393 0.6982 0.047 Uiso 1 1 calc R U . . .
C18B C 0.04149(18) 0.59723(14) 0.74320(13) 0.0401(5) Uani 1 1 d . . . . .
H18B H 0.0022 0.5800 0.7723 0.048 Uiso 1 1 calc R U . . .
C19B C 0.13674(17) 0.58859(12) 0.74424(11) 0.0338(5) Uani 1 1 d . . . . .
H19B H 0.1639 0.5661 0.7753 0.041 Uiso 1 1 calc R U . . .
C20B C 0.19627(15) 0.61227(10) 0.70026(10) 0.0256(4) Uani 1 1 d . . . . .
C21B C 0.29471(15) 0.60066(10) 0.70487(10) 0.0260(4) Uani 1 1 d . . . . .
H21B H 0.3141 0.5765 0.7368 0.031 Uiso 1 1 calc R U . . .
C22B C 0.45655(15) 0.60412(10) 0.68444(10) 0.0240(4) Uani 1 1 d . . . . .
C23B C 0.52183(16) 0.63994(12) 0.74971(10) 0.0301(4) Uani 1 1 d . . . . .
H23B H 0.5007 0.6720 0.7850 0.036 Uiso 1 1 calc R U . . .
C24B C 0.61779(16) 0.62924(12) 0.76370(11) 0.0320(4) Uani 1 1 d . . . . .
H24B H 0.6633 0.6538 0.8080 0.038 Uiso 1 1 calc R U . . .
C25B C 0.64460(15) 0.58170(11) 0.71098(11) 0.0281(4) Uani 1 1 d . . . . .
C26B C 0.57913(15) 0.54389(11) 0.64611(10) 0.0270(4) Uani 1 1 d . . . . .
H26B H 0.5997 0.5105 0.6116 0.032 Uiso 1 1 calc R U . . .
C27B C 0.48344(15) 0.55491(10) 0.63172(10) 0.0249(4) Uani 1 1 d . . . . .
C28B C 0.41078(16) 0.51457(11) 0.56194(10) 0.0293(4) Uani 1 1 d . . . . .
H28D H 0.3447 0.4908 0.5686 0.044 Uiso 1 1 calc R U . . .
H28E H 0.4380 0.4771 0.5346 0.044 Uiso 1 1 calc R U . . .
H28F H 0.4022 0.5496 0.5371 0.044 Uiso 1 1 calc R U . . .
Cu1C Cu 1.20728(2) 0.17834(2) 0.83539(2) 0.02462(7) Uani 1 1 d . . . . .
Cu1D Cu 1.14637(2) 0.33534(2) 0.90050(2) 0.02308(7) Uani 1 1 d . . . . .
O1C O 1.34542(11) 0.17980(8) 0.85514(7) 0.0293(3) Uani 1 1 d . . . . .
O1D O 1.01204(10) 0.33114(8) 0.90857(7) 0.0284(3) Uani 1 1 d . . . . .
O2C O 0.70541(14) -0.00485(12) 0.88738(12) 0.0669(6) Uani 1 1 d . . . . .
O2D O 1.67006(12) 0.43503(10) 1.10857(11) 0.0501(4) Uani 1 1 d . . . . .
O3C O 0.75301(14) 0.07523(13) 0.98928(10) 0.0612(6) Uani 1 1 d . . . . .
O3D O 1.63325(13) 0.32551(10) 1.11563(10) 0.0448(4) Uani 1 1 d . . . . .
O4C O 1.08242(10) 0.20329(7) 0.83190(7) 0.0259(3) Uani 1 1 d . . . . .
O4D O 1.27104(10) 0.31958(7) 0.88164(7) 0.0253(3) Uani 1 1 d . . . . .
O5C O 1.55800(15) 0.07978(11) 0.60467(10) 0.0523(5) Uani 1 1 d . . . . .
O5D O 0.72199(12) 0.47828(10) 0.81400(9) 0.0404(4) Uani 1 1 d . . . . .
O6C O 1.59812(14) 0.19488(11) 0.61462(11) 0.0533(5) Uani 1 1 d . . . . .
O6D O 0.67770(12) 0.38203(11) 0.72172(9) 0.0457(4) Uani 1 1 d . . . . .
N1C N 1.17096(13) 0.11919(9) 0.89776(8) 0.0260(3) Uani 1 1 d . . . . .
N1D N 1.19250(12) 0.34082(9) 0.99942(8) 0.0247(3) Uani 1 1 d . . . . .
N2C N 0.77066(14) 0.04362(11) 0.93428(11) 0.0394(4) Uani 1 1 d . . . . .
N2D N 1.60865(13) 0.37650(10) 1.10076(9) 0.0312(4) Uani 1 1 d . . . . .
N3C N 1.20419(13) 0.17110(9) 0.73493(8) 0.0247(3) Uani 1 1 d . . . . .
N3D N 1.12950(12) 0.38577(9) 0.82852(8) 0.0232(3) Uani 1 1 d . . . . .
N4C N 1.54446(15) 0.14100(12) 0.62313(10) 0.0374(4) Uani 1 1 d . . . . .
N4D N 0.74145(13) 0.42775(11) 0.77243(10) 0.0328(4) Uani 1 1 d . . . . .
C1C C 1.39264(15) 0.15616(10) 0.90027(10) 0.0266(4) Uani 1 1 d . . . . .
C1D C 0.96950(15) 0.32152(10) 0.95867(10) 0.0256(4) Uani 1 1 d . . . . .
C2C C 1.50031(16) 0.17167(12) 0.91223(12) 0.0356(5) Uani 1 1 d . . . . .
H2C H 1.5354 0.1996 0.8878 0.043 Uiso 1 1 calc R U . . .
C2D C 0.86283(16) 0.30996(12) 0.94783(12) 0.0322(4) Uani 1 1 d . . . . .
H2D H 0.8249 0.3079 0.9043 0.039 Uiso 1 1 calc R U . . .
C3C C 1.55482(18) 0.14725(14) 0.95822(14) 0.0419(5) Uani 1 1 d . . . . .
H3C H 1.6268 0.1588 0.9653 0.050 Uiso 1 1 calc R U . . .
C3D C 0.81312(17) 0.30167(13) 0.99938(14) 0.0394(5) Uani 1 1 d . . . . .
H3D H 0.7415 0.2939 0.9909 0.047 Uiso 1 1 calc R U . . .
C4C C 1.50542(19) 0.10524(14) 0.99503(14) 0.0429(5) Uani 1 1 d . . . . .
H4C H 1.5434 0.0880 1.0264 0.051 Uiso 1 1 calc R U . . .
C4D C 0.8673(2) 0.30462(16) 1.06421(15) 0.0467(6) Uani 1 1 d . . . . .
H4D H 0.8327 0.2995 1.0998 0.056 Uiso 1 1 calc R U . . .
C5C C 1.40189(18) 0.08966(12) 0.98500(12) 0.0354(5) Uani 1 1 d . . . . .
H5C H 1.3684 0.0611 1.0096 0.042 Uiso 1 1 calc R U . . .
C5D C 0.97008(19) 0.31492(14) 1.07576(13) 0.0413(5) Uani 1 1 d . . . . .
H5D H 1.0065 0.3167 1.1197 0.050 Uiso 1 1 calc R U . . .
C6C C 1.34346(16) 0.11495(11) 0.93898(10) 0.0280(4) Uani 1 1 d . . . . .
C6D C 1.02381(16) 0.32308(11) 1.02381(11) 0.0284(4) Uani 1 1 d . . . . .
C7C C 1.23631(15) 0.09856(10) 0.93443(10) 0.0268(4) Uani 1 1 d . . . . .
H7C H 1.2104 0.0695 0.9611 0.032 Uiso 1 1 calc R U . . .
C7D C 1.13139(16) 0.33435(11) 1.04077(10) 0.0276(4) Uani 1 1 d . . . . .
H7D H 1.1612 0.3374 1.0867 0.033 Uiso 1 1 calc R U . . .
C8C C 1.06787(15) 0.09910(11) 0.90509(11) 0.0281(4) Uani 1 1 d . . . . .
C8D C 1.29812(14) 0.35091(11) 1.02617(9) 0.0242(4) Uani 1 1 d . . . . .
C9C C 1.04588(17) 0.13456(13) 0.96712(11) 0.0373(5) Uani 1 1 d . . . . .
H9C H 1.0987 0.1711 1.0031 0.045 Uiso 1 1 calc R U . . .
C9D C 1.33036(16) 0.29170(11) 1.03602(10) 0.0281(4) Uani 1 1 d . . . . .
H9D H 1.2817 0.2457 1.0264 0.034 Uiso 1 1 calc R U . . .
C10C C 0.94808(18) 0.11747(14) 0.97746(12) 0.0403(5) Uani 1 1 d . . . . .
H10C H 0.9325 0.1419 1.0197 0.048 Uiso 1 1 calc R U . . .
C10D C 1.43215(16) 0.29881(11) 1.05958(10) 0.0288(4) Uani 1 1 d . . . . .
H10D H 1.4546 0.2583 1.0660 0.035 Uiso 1 1 calc R U . . .
C11C C 0.87430(16) 0.06354(12) 0.92392(12) 0.0333(4) Uani 1 1 d . . . . .
C11D C 1.50064(15) 0.36709(11) 1.07363(10) 0.0268(4) Uani 1 1 d . . . . .
C12C C 0.89433(16) 0.02756(12) 0.86131(12) 0.0334(4) Uani 1 1 d . . . . .
H12C H 0.8413 -0.0096 0.8259 0.040 Uiso 1 1 calc R U . . .
C12D C 1.47053(15) 0.42665(11) 1.06360(10) 0.0279(4) Uani 1 1 d . . . . .
H12D H 1.5197 0.4725 1.0737 0.033 Uiso 1 1 calc R U . . .
C13C C 0.99199(16) 0.04581(11) 0.85028(11) 0.0291(4) Uani 1 1 d . . . . .
C13D C 1.36834(15) 0.41933(11) 1.03870(10) 0.0257(4) Uani 1 1 d . . . . .
C14C C 1.01412(18) 0.00894(12) 0.78217(11) 0.0368(5) Uani 1 1 d . . . . .
H14G H 1.0320 0.0451 0.7584 0.055 Uiso 1 1 calc R U . . .
H14H H 0.9538 -0.0305 0.7530 0.055 Uiso 1 1 calc R U . . .
H14I H 1.0711 -0.0119 0.7906 0.055 Uiso 1 1 calc R U . . .
C14D C 1.33399(16) 0.48227(11) 1.02484(12) 0.0323(4) Uani 1 1 d . . . . .
H14J H 1.3922 0.5263 1.0400 0.049 Uiso 1 1 calc R U . . .
H14K H 1.2820 0.4921 1.0506 0.049 Uiso 1 1 calc R U . . .
H14L H 1.3054 0.4695 0.9749 0.049 Uiso 1 1 calc R U . . .
C15C C 1.01013(15) 0.18939(10) 0.77615(10) 0.0245(4) Uani 1 1 d . . . . .
C15D C 1.32999(14) 0.35268(10) 0.84877(9) 0.0239(4) Uani 1 1 d . . . . .
C16C C 0.91117(15) 0.19014(11) 0.78393(11) 0.0287(4) Uani 1 1 d . . . . .
H16C H 0.8972 0.1985 0.8289 0.034 Uiso 1 1 calc R U . . .
C16D C 1.43174(15) 0.34899(11) 0.85664(11) 0.0287(4) Uani 1 1 d . . . . .
H16D H 1.4561 0.3241 0.8864 0.034 Uiso 1 1 calc R U . . .
C17C C 0.83430(16) 0.17896(11) 0.72755(12) 0.0326(4) Uani 1 1 d . . . . .
H17C H 0.7688 0.1815 0.7345 0.039 Uiso 1 1 calc R U . . .
C17D C 1.49622(15) 0.38079(12) 0.82199(11) 0.0315(4) Uani 1 1 d . . . . .
H17D H 1.5642 0.3773 0.8283 0.038 Uiso 1 1 calc R U . . .
C18C C 0.85071(17) 0.16386(12) 0.66007(11) 0.0346(5) Uani 1 1 d . . . . .
H18C H 0.7969 0.1558 0.6215 0.042 Uiso 1 1 calc R U . . .
C18D C 1.46382(16) 0.41809(12) 0.77770(11) 0.0327(4) Uani 1 1 d . . . . .
H18D H 1.5088 0.4398 0.7539 0.039 Uiso 1 1 calc R U . . .
C19C C 0.94553(16) 0.16101(11) 0.65079(10) 0.0301(4) Uani 1 1 d . . . . .
H19C H 0.9569 0.1502 0.6051 0.036 Uiso 1 1 calc R U . . .
C19D C 1.36538(16) 0.42259(11) 0.76942(11) 0.0302(4) Uani 1 1 d . . . . .
H19D H 1.3424 0.4474 0.7391 0.036 Uiso 1 1 calc R U . . .
C20C C 1.02734(15) 0.17383(10) 0.70774(10) 0.0258(4) Uani 1 1 d . . . . .
C20D C 1.29731(15) 0.39144(10) 0.80469(10) 0.0250(4) Uani 1 1 d . . . . .
C21C C 1.12355(16) 0.16882(10) 0.69187(10) 0.0266(4) Uani 1 1 d . . . . .
H21C H 1.1285 0.1633 0.6452 0.032 Uiso 1 1 calc R U . . .
C21D C 1.19800(15) 0.40297(10) 0.79536(10) 0.0254(4) Uani 1 1 d . . . . .
H21D H 1.1810 0.4255 0.7615 0.030 Uiso 1 1 calc R U . . .
C22C C 1.29092(15) 0.16350(11) 0.70733(9) 0.0247(4) Uani 1 1 d . . . . .
C22D C 1.03469(15) 0.40177(10) 0.81176(10) 0.0247(4) Uani 1 1 d . . . . .
C23C C 1.35063(16) 0.22305(11) 0.69470(10) 0.0284(4) Uani 1 1 d . . . . .
H23C H 1.3328 0.2682 0.7038 0.034 Uiso 1 1 calc R U . . .
C23D C 0.96586(15) 0.35787(11) 0.75003(10) 0.0276(4) Uani 1 1 d . . . . .
H23D H 0.9850 0.3216 0.7173 0.033 Uiso 1 1 calc R U . . .
C24C C 1.43615(16) 0.21677(12) 0.66889(10) 0.0305(4) Uani 1 1 d . . . . .
H24C H 1.4786 0.2575 0.6612 0.037 Uiso 1 1 calc R U . . .
C24D C 0.86894(16) 0.36668(12) 0.73581(11) 0.0308(4) Uani 1 1 d . . . . .
H24D H 0.8206 0.3366 0.6939 0.037 Uiso 1 1 calc R U . . .
C25C C 1.45787(16) 0.14973(12) 0.65469(10) 0.0297(4) Uani 1 1 d . . . . .
C25D C 0.84507(15) 0.42055(11) 0.78462(11) 0.0271(4) Uani 1 1 d . . . . .
C26C C 1.39885(17) 0.08974(11) 0.66662(11) 0.0311(4) Uani 1 1 d . . . . .
H26C H 1.4158 0.0443 0.6557 0.037 Uiso 1 1 calc R U . . .
C26D C 0.91445(15) 0.46692(11) 0.84552(11) 0.0288(4) Uani 1 1 d . . . . .
H26D H 0.8959 0.5048 0.8768 0.035 Uiso 1 1 calc R U . . .
C27C C 1.31523(16) 0.09607(11) 0.69444(10) 0.0292(4) Uani 1 1 d . . . . .
C27D C 1.01099(15) 0.45781(11) 0.86060(11) 0.0285(4) Uani 1 1 d . . . . .
C28C C 1.24983(19) 0.03233(12) 0.70846(13) 0.0376(5) Uani 1 1 d . . . . .
H28G H 1.2486 0.0463 0.7579 0.056 Uiso 1 1 calc R U . . .
H28H H 1.2778 -0.0099 0.6964 0.056 Uiso 1 1 calc R U . . .
H28I H 1.1804 0.0191 0.6802 0.056 Uiso 1 1 calc R U . . .
C28D C 1.08590(17) 0.50494(13) 0.92783(12) 0.0385(5) Uani 1 1 d . . . . .
H28J H 1.0581 0.5436 0.9526 0.058 Uiso 1 1 calc R U . . .
H28K H 1.1500 0.5276 0.9179 0.058 Uiso 1 1 calc R U . . .
H28L H 1.0985 0.4743 0.9568 0.058 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
1 1 -2 0.0670
-1 -1 2 0.0767
-7 10 1 0.0958
6 -11 0 0.1083
2 1 1 0.0398
0 1 -2 0.0740
-2 -1 -1 0.1032
-1 -2 2 0.0748
0 -1 2 0.0543
1 2 -2 0.0595
-5 1 -9 0.0916
0 -11 10 0.0582
-5 12 -5 0.0944
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 92.57(6) . . ?
O1A Cu1A N3A 91.08(6) . . ?
O4A Cu1A O1A 167.56(6) . . ?
O4A Cu1A N1A 90.39(6) . . ?
O4A Cu1A N3A 92.95(6) . . ?
N3A Cu1A N1A 147.27(7) . . ?
C1A O1A Cu1A 127.64(12) . . ?
C15A O4A Cu1A 129.06(13) . . ?
C7A N1A Cu1A 123.60(14) . . ?
C7A N1A C8A 117.74(16) . . ?
C8A N1A Cu1A 118.66(12) . . ?
O2A N2A O3A 123.2(2) . . ?
O2A N2A C11A 118.7(2) . . ?
O3A N2A C11A 118.1(2) . . ?
C21A N3A Cu1A 123.62(14) . . ?
C21A N3A C22A 117.57(16) . . ?
C22A N3A Cu1A 118.78(12) . . ?
O5A N4A C25A 118.46(18) . . ?
O6A N4A O5A 123.28(19) . . ?
O6A N4A C25A 118.26(17) . . ?
O1A C1A C2A 118.84(18) . . ?
O1A C1A C6A 123.40(18) . . ?
C2A C1A C6A 117.76(18) . . ?
C1A C2A H2A 119.5 . . ?
C3A C2A C1A 121.0(2) . . ?
C3A C2A H2A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C2A C3A C4A 121.1(2) . . ?
C4A C3A H3A 119.5 . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A C3A 119.2(2) . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A H5A 119.2 . . ?
C4A C5A C6A 121.5(2) . . ?
C6A C5A H5A 119.2 . . ?
C1A C6A C7A 123.48(18) . . ?
C5A C6A C1A 119.44(19) . . ?
C5A C6A C7A 117.08(18) . . ?
N1A C7A C6A 126.32(18) . . ?
N1A C7A H7A 116.8 . . ?
C6A C7A H7A 116.8 . . ?
C9A C8A N1A 118.85(17) . . ?
C9A C8A C13A 121.80(18) . . ?
C13A C8A N1A 119.22(17) . . ?
C8A C9A H9A 119.8 . . ?
C8A C9A C10A 120.41(19) . . ?
C10A C9A H9A 119.8 . . ?
C9A C10A H10A 121.2 . . ?
C9A C10A C11A 117.6(2) . . ?
C11A C10A H10A 121.2 . . ?
C10A C11A N2A 118.8(2) . . ?
C12A C11A N2A 118.50(19) . . ?
C12A C11A C10A 122.70(19) . . ?
C11A C12A H12A 120.1 . . ?
C11A C12A C13A 119.87(19) . . ?
C13A C12A H12A 120.1 . . ?
C8A C13A C14A 121.35(18) . . ?
C12A C13A C8A 117.60(19) . . ?
C12A C13A C14A 121.05(18) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O4A C15A C16A 118.27(18) . . ?
O4A C15A C20A 123.97(18) . . ?
C16A C15A C20A 117.76(18) . . ?
C15A C16A H16A 119.2 . . ?
C17A C16A C15A 121.5(2) . . ?
C17A C16A H16A 119.2 . . ?
C16A C17A H17A 119.7 . . ?
C16A C17A C18A 120.6(2) . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A H18A 120.3 . . ?
C19A C18A C17A 119.3(2) . . ?
C19A C18A H18A 120.3 . . ?
C18A C19A H19A 119.1 . . ?
C18A C19A C20A 121.8(2) . . ?
C20A C19A H19A 119.1 . . ?
C15A C20A C21A 122.94(18) . . ?
C19A C20A C15A 118.91(19) . . ?
C19A C20A C21A 118.14(19) . . ?
N3A C21A C20A 126.58(18) . . ?
N3A C21A H21A 116.7 . . ?
C20A C21A H21A 116.7 . . ?
C23A C22A N3A 119.13(17) . . ?
C23A C22A C27A 121.06(19) . . ?
C27A C22A N3A 119.76(17) . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A C22A 120.94(19) . . ?
C24A C23A H23A 119.5 . . ?
C23A C24A H24A 121.2 . . ?
C25A C24A C23A 117.63(19) . . ?
C25A C24A H24A 121.2 . . ?
C24A C25A N4A 118.43(18) . . ?
C24A C25A C26A 122.48(19) . . ?
C26A C25A N4A 119.09(18) . . ?
C25A C26A H26A 119.9 . . ?
C25A C26A C27A 120.26(19) . . ?
C27A C26A H26A 119.9 . . ?
C22A C27A C28A 121.07(19) . . ?
C26A C27A C22A 117.60(18) . . ?
C26A C27A C28A 121.32(19) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O1B Cu1B N1B 92.41(6) . . ?
O1B Cu1B N3B 92.14(6) . . ?
O4B Cu1B O1B 166.10(6) . . ?
O4B Cu1B N1B 90.92(6) . . ?
O4B Cu1B N3B 92.74(6) . . ?
N3B Cu1B N1B 145.51(7) . . ?
C1B O1B Cu1B 127.47(12) . . ?
C15B O4B Cu1B 129.38(13) . . ?
C7B N1B Cu1B 123.54(13) . . ?
C7B N1B C8B 117.68(16) . . ?
C8B N1B Cu1B 118.77(12) . . ?
O2B N2B O3B 122.87(19) . . ?
O2B N2B C11B 118.85(19) . . ?
O3B N2B C11B 118.27(19) . . ?
C21B N3B Cu1B 123.57(14) . . ?
C21B N3B C22B 117.43(16) . . ?
C22B N3B Cu1B 118.99(12) . . ?
O5B N4B C25B 118.31(18) . . ?
O6B N4B O5B 123.41(19) . . ?
O6B N4B C25B 118.28(18) . . ?
O1B C1B C2B 119.11(17) . . ?
O1B C1B C6B 123.17(17) . . ?
C2B C1B C6B 117.72(17) . . ?
C1B C2B H2B 119.2 . . ?
C3B C2B C1B 121.50(19) . . ?
C3B C2B H2B 119.2 . . ?
C2B C3B H3B 119.5 . . ?
C2B C3B C4B 120.98(19) . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B C3B 118.73(19) . . ?
C5B C4B H4B 120.6 . . ?
C4B C5B H5B 119.2 . . ?
C4B C5B C6B 121.57(19) . . ?
C6B C5B H5B 119.2 . . ?
C1B C6B C5B 119.45(18) . . ?
C1B C6B C7B 124.02(18) . . ?
C5B C6B C7B 116.52(18) . . ?
N1B C7B C6B 126.06(18) . . ?
N1B C7B H7B 117.0 . . ?
C6B C7B H7B 117.0 . . ?
C9B C8B N1B 118.77(17) . . ?
C9B C8B C13B 121.55(18) . . ?
C13B C8B N1B 119.61(18) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.04(18) . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.9 . . ?
C11B C10B C9B 118.23(19) . . ?
C11B C10B H10B 120.9 . . ?
C10B C11B N2B 118.46(19) . . ?
C10B C11B C12B 122.57(19) . . ?
C12B C11B N2B 118.96(19) . . ?
C11B C12B H12B 120.2 . . ?
C11B C12B C13B 119.55(19) . . ?
C13B C12B H12B 120.2 . . ?
C8B C13B C14B 120.88(18) . . ?
C12B C13B C8B 118.02(19) . . ?
C12B C13B C14B 121.10(18) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O4B C15B C16B 118.24(18) . . ?
O4B C15B C20B 124.43(18) . . ?
C16B C15B C20B 117.33(18) . . ?
C15B C16B H16B 119.4 . . ?
C17B C16B C15B 121.3(2) . . ?
C17B C16B H16B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C16B C17B C18B 121.2(2) . . ?
C18B C17B H17B 119.4 . . ?
C17B C18B H18B 120.6 . . ?
C19B C18B C17B 118.8(2) . . ?
C19B C18B H18B 120.6 . . ?
C18B C19B H19B 119.1 . . ?
C18B C19B C20B 121.9(2) . . ?
C20B C19B H19B 119.1 . . ?
C15B C20B C21B 122.70(17) . . ?
C19B C20B C15B 119.45(19) . . ?
C19B C20B C21B 117.85(18) . . ?
N3B C21B C20B 126.92(18) . . ?
N3B C21B H21B 116.5 . . ?
C20B C21B H21B 116.5 . . ?
C23B C22B N3B 119.29(17) . . ?
C23B C22B C27B 121.57(18) . . ?
C27B C22B N3B 119.12(17) . . ?
C22B C23B H23B 119.8 . . ?
C22B C23B C24B 120.44(19) . . ?
C24B C23B H23B 119.8 . . ?
C23B C24B H24B 121.2 . . ?
C25B C24B C23B 117.66(19) . . ?
C25B C24B H24B 121.2 . . ?
C24B C25B N4B 118.35(18) . . ?
C24B C25B C26B 122.58(19) . . ?
C26B C25B N4B 119.07(18) . . ?
C25B C26B H26B 120.0 . . ?
C25B C26B C27B 119.92(18) . . ?
C27B C26B H26B 120.0 . . ?
C22B C27B C28B 121.11(18) . . ?
C26B C27B C22B 117.79(18) . . ?
C26B C27B C28B 121.10(18) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O1C Cu1C O4C 164.57(6) . . ?
O1C Cu1C N1C 93.19(6) . . ?
O1C Cu1C N3C 93.19(6) . . ?
O4C Cu1C N1C 90.63(6) . . ?
O4C Cu1C N3C 92.63(6) . . ?
N1C Cu1C N3C 143.38(7) . . ?
O1D Cu1D O4D 168.63(6) . . ?
O1D Cu1D N1D 92.90(6) . . ?
O1D Cu1D N3D 89.88(6) . . ?
O4D Cu1D N1D 90.56(6) . . ?
O4D Cu1D N3D 92.53(6) . . ?
N1D Cu1D N3D 150.01(7) . . ?
C1C O1C Cu1C 128.76(13) . . ?
C1D O1D Cu1D 129.06(13) . . ?
C15C O4C Cu1C 127.31(13) . . ?
C15D O4D Cu1D 127.51(12) . . ?
C7C N1C Cu1C 123.66(14) . . ?
C7C N1C C8C 116.20(16) . . ?
C8C N1C Cu1C 120.11(13) . . ?
C7D N1D Cu1D 123.67(14) . . ?
C7D N1D C8D 117.80(16) . . ?
C8D N1D Cu1D 118.52(12) . . ?
O2C N2C C11C 118.4(2) . . ?
O3C N2C O2C 122.5(2) . . ?
O3C N2C C11C 119.1(2) . . ?
O2D N2D O3D 122.97(18) . . ?
O2D N2D C11D 118.75(18) . . ?
O3D N2D C11D 118.27(17) . . ?
C21C N3C Cu1C 122.78(14) . . ?
C21C N3C C22C 116.87(16) . . ?
C22C N3C Cu1C 120.24(12) . . ?
C21D N3D Cu1D 124.05(13) . . ?
C21D N3D C22D 118.09(16) . . ?
C22D N3D Cu1D 117.84(12) . . ?
O5C N4C O6C 122.9(2) . . ?
O5C N4C C25C 118.51(19) . . ?
O6C N4C C25C 118.53(19) . . ?
O5D N4D O6D 123.33(18) . . ?
O5D N4D C25D 118.35(18) . . ?
O6D N4D C25D 118.31(18) . . ?
O1C C1C C2C 118.54(18) . . ?
O1C C1C C6C 124.31(18) . . ?
C2C C1C C6C 117.14(18) . . ?
O1D C1D C2D 117.94(19) . . ?
O1D C1D C6D 123.89(18) . . ?
C2D C1D C6D 118.16(18) . . ?
C1C C2C H2C 119.2 . . ?
C3C C2C C1C 121.6(2) . . ?
C3C C2C H2C 119.2 . . ?
C1D C2D H2D 119.4 . . ?
C3D C2D C1D 121.1(2) . . ?
C3D C2D H2D 119.4 . . ?
C2C C3C H3C 119.6 . . ?
C2C C3C C4C 120.8(2) . . ?
C4C C3C H3C 119.6 . . ?
C2D C3D H3D 119.7 . . ?
C2D C3D C4D 120.6(2) . . ?
C4D C3D H3D 119.7 . . ?
C3C C4C H4C 120.5 . . ?
C5C C4C C3C 119.0(2) . . ?
C5C C4C H4C 120.5 . . ?
C3D C4D H4D 120.3 . . ?
C5D C4D C3D 119.4(2) . . ?
C5D C4D H4D 120.3 . . ?
C4C C5C H5C 119.1 . . ?
C4C C5C C6C 121.7(2) . . ?
C6C C5C H5C 119.1 . . ?
C4D C5D H5D 119.2 . . ?
C4D C5D C6D 121.6(2) . . ?
C6D C5D H5D 119.2 . . ?
C1C C6C C7C 122.88(18) . . ?
C5C C6C C1C 119.64(19) . . ?
C5C C6C C7C 117.47(19) . . ?
C1D C6D C7D 123.22(18) . . ?
C5D C6D C1D 119.1(2) . . ?
C5D C6D C7D 117.69(19) . . ?
N1C C7C C6C 126.79(18) . . ?
N1C C7C H7C 116.6 . . ?
C6C C7C H7C 116.6 . . ?
N1D C7D C6D 126.36(19) . . ?
N1D C7D H7D 116.8 . . ?
C6D C7D H7D 116.8 . . ?
C9C C8C N1C 118.30(18) . . ?
C9C C8C C13C 121.35(19) . . ?
C13C C8C N1C 120.34(18) . . ?
C9D C8D N1D 119.31(17) . . ?
C9D C8D C13D 121.00(18) . . ?
C13D C8D N1D 119.61(17) . . ?
C8C C9C H9C 119.5 . . ?
C10C C9C C8C 121.1(2) . . ?
C10C C9C H9C 119.5 . . ?
C8D C9D H9D 119.6 . . ?
C10D C9D C8D 120.88(18) . . ?
C10D C9D H9D 119.6 . . ?
C9C C10C H10C 121.4 . . ?
C11C C10C C9C 117.2(2) . . ?
C11C C10C H10C 121.4 . . ?
C9D C10D H10D 121.1 . . ?
C9D C10D C11D 117.72(19) . . ?
C11D C10D H10D 121.1 . . ?
C10C C11C N2C 118.1(2) . . ?
C10C C11C C12C 122.8(2) . . ?
C12C C11C N2C 119.11(19) . . ?
C10D C11D N2D 118.63(18) . . ?
C12D C11D N2D 118.90(18) . . ?
C12D C11D C10D 122.47(19) . . ?
C11C C12C H12C 120.0 . . ?
C11C C12C C13C 120.05(19) . . ?
C13C C12C H12C 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C11D C12D C13D 119.97(18) . . ?
C13D C12D H12D 120.0 . . ?
C8C C13C C14C 121.84(19) . . ?
C12C C13C C8C 117.51(19) . . ?
C12C C13C C14C 120.65(19) . . ?
C8D C13D C14D 121.00(18) . . ?
C12D C13D C8D 117.93(18) . . ?
C12D C13D C14D 121.07(18) . . ?
C13C C14C H14G 109.5 . . ?
C13C C14C H14H 109.5 . . ?
C13C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C13D C14D H14J 109.5 . . ?
C13D C14D H14K 109.5 . . ?
C13D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
O4C C15C C16C 119.12(17) . . ?
O4C C15C C20C 122.99(18) . . ?
C16C C15C C20C 117.89(17) . . ?
O4D C15D C16D 118.60(18) . . ?
O4D C15D C20D 123.91(17) . . ?
C16D C15D C20D 117.49(17) . . ?
C15C C16C H16C 119.4 . . ?
C17C C16C C15C 121.12(19) . . ?
C17C C16C H16C 119.4 . . ?
C15D C16D H16D 119.4 . . ?
C17D C16D C15D 121.24(19) . . ?
C17D C16D H16D 119.4 . . ?
C16C C17C H17C 119.3 . . ?
C16C C17C C18C 121.3(2) . . ?
C18C C17C H17C 119.3 . . ?
C16D C17D H17D 119.3 . . ?
C16D C17D C18D 121.42(19) . . ?
C18D C17D H17D 119.3 . . ?
C17C C18C H18C 120.6 . . ?
C19C C18C C17C 118.78(19) . . ?
C19C C18C H18C 120.6 . . ?
C17D C18D H18D 120.8 . . ?
C19D C18D C17D 118.39(19) . . ?
C19D C18D H18D 120.8 . . ?
C18C C19C H19C 119.2 . . ?
C18C C19C C20C 121.6(2) . . ?
C20C C19C H19C 119.2 . . ?
C18D C19D H19D 119.1 . . ?
C18D C19D C20D 121.9(2) . . ?
C20D C19D H19D 119.1 . . ?
C15C C20C C21C 123.85(17) . . ?
C19C C20C C15C 119.24(19) . . ?
C19C C20C C21C 116.90(18) . . ?
C15D C20D C21D 123.12(17) . . ?
C19D C20D C15D 119.58(18) . . ?
C19D C20D C21D 117.27(18) . . ?
N3C C21C C20C 126.46(18) . . ?
N3C C21C H21C 116.8 . . ?
C20C C21C H21C 116.8 . . ?
N3D C21D C20D 126.39(18) . . ?
N3D C21D H21D 116.8 . . ?
C20D C21D H21D 116.8 . . ?
C23C C22C N3C 119.55(17) . . ?
C23C C22C C27C 121.29(19) . . ?
C27C C22C N3C 119.15(17) . . ?
C23D C22D N3D 118.70(17) . . ?
C23D C22D C27D 121.93(18) . . ?
C27D C22D N3D 119.19(17) . . ?
C22C C23C H23C 119.9 . . ?
C24C C23C C22C 120.15(19) . . ?
C24C C23C H23C 119.9 . . ?
C22D C23D H23D 119.9 . . ?
C22D C23D C24D 120.10(19) . . ?
C24D C23D H23D 119.9 . . ?
C23C C24C H24C 120.9 . . ?
C25C C24C C23C 118.11(19) . . ?
C25C C24C H24C 120.9 . . ?
C23D C24D H24D 121.1 . . ?
C25D C24D C23D 117.81(19) . . ?
C25D C24D H24D 121.1 . . ?
C24C C25C N4C 118.60(19) . . ?
C24C C25C C26C 122.44(19) . . ?
C26C C25C N4C 118.92(19) . . ?
C24D C25D N4D 118.55(18) . . ?
C24D C25D C26D 122.80(19) . . ?
C26D C25D N4D 118.62(18) . . ?
C25C C26C H26C 120.0 . . ?
C27C C26C C25C 119.94(19) . . ?
C27C C26C H26C 120.0 . . ?
C25D C26D H26D 120.1 . . ?
C27D C26D C25D 119.72(19) . . ?
C27D C26D H26D 120.1 . . ?
C22C C27C C28C 120.53(19) . . ?
C26C C27C C22C 118.02(19) . . ?
C26C C27C C28C 121.42(19) . . ?
C22D C27D C28D 121.64(19) . . ?
C26D C27D C22D 117.56(18) . . ?
C26D C27D C28D 120.78(19) . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27D C28D H28J 109.5 . . ?
C27D C28D H28K 109.5 . . ?
C27D C28D H28L 109.5 . . ?
H28J C28D H28K 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A O1A 1.8965(14) . ?
Cu1A O4A 1.8785(14) . ?
Cu1A N1A 2.0140(16) . ?
Cu1A N3A 2.0008(16) . ?
O1A C1A 1.315(2) . ?
O2A N2A 1.221(3) . ?
O3A N2A 1.227(3) . ?
O4A C15A 1.296(2) . ?
O5A N4A 1.227(2) . ?
O6A N4A 1.225(2) . ?
N1A C7A 1.292(3) . ?
N1A C8A 1.433(2) . ?
N2A C11A 1.469(3) . ?
N3A C21A 1.291(3) . ?
N3A C22A 1.431(2) . ?
N4A C25A 1.467(3) . ?
C1A C2A 1.411(3) . ?
C1A C6A 1.423(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.378(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.399(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.363(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.413(3) . ?
C6A C7A 1.438(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.384(3) . ?
C8A C13A 1.405(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.387(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.387(3) . ?
C11A C12A 1.384(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(3) . ?
C13A C14A 1.501(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.415(3) . ?
C15A C20A 1.423(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.374(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.397(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.367(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.414(3) . ?
C20A C21A 1.433(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.385(3) . ?
C22A C27A 1.403(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.384(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.377(3) . ?
C25A C26A 1.382(3) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.388(3) . ?
C27A C28A 1.502(3) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
Cu1B O1B 1.9018(13) . ?
Cu1B O4B 1.8781(14) . ?
Cu1B N1B 2.0206(16) . ?
Cu1B N3B 2.0090(16) . ?
O1B C1B 1.323(2) . ?
O2B N2B 1.225(3) . ?
O3B N2B 1.225(3) . ?
O4B C15B 1.301(2) . ?
O5B N4B 1.228(2) . ?
O6B N4B 1.227(2) . ?
N1B C7B 1.297(3) . ?
N1B C8B 1.429(2) . ?
N2B C11B 1.468(3) . ?
N3B C21B 1.300(3) . ?
N3B C22B 1.430(2) . ?
N4B C25B 1.463(3) . ?
C1B C2B 1.407(3) . ?
C1B C6B 1.417(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.377(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.402(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.370(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.420(3) . ?
C6B C7B 1.438(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.384(3) . ?
C8B C13B 1.407(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.383(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.383(3) . ?
C11B C12B 1.385(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.386(3) . ?
C13B C14B 1.497(3) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.417(3) . ?
C15B C20B 1.420(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.377(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.397(3) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.364(3) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.418(3) . ?
C20B C21B 1.424(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.389(3) . ?
C22B C27B 1.397(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.390(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.379(3) . ?
C25B C26B 1.388(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.390(3) . ?
C27B C28B 1.505(3) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
Cu1C O1C 1.8850(14) . ?
Cu1C O4C 1.8952(14) . ?
Cu1C N1C 2.0054(16) . ?
Cu1C N3C 2.0225(16) . ?
Cu1D O1D 1.8792(14) . ?
Cu1D O4D 1.8989(13) . ?
Cu1D N1D 1.9986(16) . ?
Cu1D N3D 2.0096(16) . ?
O1C C1C 1.300(2) . ?
O1D C1D 1.300(2) . ?
O2C N2C 1.221(3) . ?
O2D N2D 1.224(2) . ?
O3C N2C 1.219(3) . ?
O3D N2D 1.227(2) . ?
O4C C15C 1.318(2) . ?
O4D C15D 1.315(2) . ?
O5C N4C 1.224(3) . ?
O5D N4D 1.228(3) . ?
O6C N4C 1.226(3) . ?
O6D N4D 1.231(3) . ?
N1C C7C 1.293(3) . ?
N1C C8C 1.438(3) . ?
N1D C7D 1.300(3) . ?
N1D C8D 1.429(2) . ?
N2C C11C 1.467(3) . ?
N2D C11D 1.464(3) . ?
N3C C21C 1.296(3) . ?
N3C C22C 1.425(3) . ?
N3D C21D 1.291(3) . ?
N3D C22D 1.429(2) . ?
N4C C25C 1.470(3) . ?
N4D C25D 1.463(3) . ?
C1C C2C 1.421(3) . ?
C1C C6C 1.428(3) . ?
C1D C2D 1.416(3) . ?
C1D C6D 1.418(3) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.373(3) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.377(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.408(4) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.403(4) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.368(3) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.366(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.413(3) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.418(3) . ?
C6C C7C 1.430(3) . ?
C6D C7D 1.428(3) . ?
C7C H7C 0.9500 . ?
C7D H7D 0.9500 . ?
C8C C9C 1.387(3) . ?
C8C C13C 1.400(3) . ?
C8D C9D 1.390(3) . ?
C8D C13D 1.406(3) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.386(3) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.380(3) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.379(3) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.387(3) . ?
C11C C12C 1.388(3) . ?
C11D C12D 1.383(3) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.391(3) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.389(3) . ?
C13C C14C 1.499(3) . ?
C13D C14D 1.502(3) . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15C C16C 1.407(3) . ?
C15C C20C 1.423(3) . ?
C15D C16D 1.413(3) . ?
C15D C20D 1.420(3) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.376(3) . ?
C16D H16D 0.9500 . ?
C16D C17D 1.377(3) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.401(3) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.399(3) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.367(3) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.373(3) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.419(3) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.412(3) . ?
C20C C21C 1.438(3) . ?
C20D C21D 1.435(3) . ?
C21C H21C 0.9500 . ?
C21D H21D 0.9500 . ?
C22C C23C 1.390(3) . ?
C22C C27C 1.405(3) . ?
C22D C23D 1.384(3) . ?
C22D C27D 1.407(3) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.387(3) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.388(3) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.380(3) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.381(3) . ?
C25C C26C 1.385(3) . ?
C25D C26D 1.388(3) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.383(3) . ?
C26D H26D 0.9500 . ?
C26D C27D 1.387(3) . ?
C27C C28C 1.503(3) . ?
C27D C28D 1.504(3) . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
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 -162.25(13) . . . . ?
Cu1A O1A C1A C6A 18.5(3) . . . . ?
Cu1A O4A C15A C16A 170.74(14) . . . . ?
Cu1A O4A C15A C20A -9.8(3) . . . . ?
Cu1A N1A C7A C6A -0.5(3) . . . . ?
Cu1A N1A C8A C9A 105.39(18) . . . . ?
Cu1A N1A C8A C13A -70.5(2) . . . . ?
Cu1A N3A C21A C20A 1.3(3) . . . . ?
Cu1A N3A C22A C23A 104.43(19) . . . . ?
Cu1A N3A C22A C27A -73.3(2) . . . . ?
O1A Cu1A O4A C15A -97.9(3) . . . . ?
O1A C1A C2A C3A -178.17(18) . . . . ?
O1A C1A C6A C5A 178.00(18) . . . . ?
O1A C1A C6A C7A -2.7(3) . . . . ?
O2A N2A C11A C10A 178.3(2) . . . . ?
O2A N2A C11A C12A -3.4(3) . . . . ?
O3A N2A C11A C10A -3.7(3) . . . . ?
O3A N2A C11A C12A 174.6(2) . . . . ?
O4A Cu1A O1A C1A -123.1(3) . . . . ?
O4A C15A C16A C17A 179.1(2) . . . . ?
O4A C15A C20A C19A -177.6(2) . . . . ?
O4A C15A C20A C21A 1.1(3) . . . . ?
O5A N4A C25A C24A 176.0(2) . . . . ?
O5A N4A C25A C26A -4.6(3) . . . . ?
O6A N4A C25A C24A -4.4(3) . . . . ?
O6A N4A C25A C26A 174.95(19) . . . . ?
N1A Cu1A O1A C1A -19.51(16) . . . . ?
N1A Cu1A O4A C15A 158.27(16) . . . . ?
N1A C8A C9A C10A -175.01(18) . . . . ?
N1A C8A C13A C12A 175.70(17) . . . . ?
N1A C8A C13A C14A -3.3(3) . . . . ?
N2A C11A C12A C13A -175.85(19) . . . . ?
N3A Cu1A O1A C1A 127.95(15) . . . . ?
N3A Cu1A O4A C15A 10.84(17) . . . . ?
N3A C22A C23A C24A -177.37(19) . . . . ?
N3A C22A C27A C26A 178.98(18) . . . . ?
N3A C22A C27A C28A -0.2(3) . . . . ?
N4A C25A C26A C27A -178.45(18) . . . . ?
C1A C2A C3A C4A -0.6(3) . . . . ?
C1A C6A C7A N1A -6.4(3) . . . . ?
C2A C1A C6A C5A -1.2(3) . . . . ?
C2A C1A C6A C7A 178.03(18) . . . . ?
C2A C3A C4A C5A 0.2(3) . . . . ?
C3A C4A C5A C6A -0.3(3) . . . . ?
C4A C5A C6A C1A 0.9(3) . . . . ?
C4A C5A C6A C7A -178.43(19) . . . . ?
C5A C6A C7A N1A 172.90(19) . . . . ?
C6A C1A C2A C3A 1.1(3) . . . . ?
C7A N1A C8A C9A -74.8(2) . . . . ?
C7A N1A C8A C13A 109.3(2) . . . . ?
C8A N1A C7A C6A 179.73(18) . . . . ?
C8A C9A C10A C11A 0.0(3) . . . . ?
C9A C8A C13A C12A -0.1(3) . . . . ?
C9A C8A C13A C14A -179.06(19) . . . . ?
C9A C10A C11A N2A 176.58(19) . . . . ?
C9A C10A C11A C12A -1.6(3) . . . . ?
C10A C11A C12A C13A 2.4(3) . . . . ?
C11A C12A C13A C8A -1.4(3) . . . . ?
C11A C12A C13A C14A 177.5(2) . . . . ?
C13A C8A C9A C10A 0.8(3) . . . . ?
C15A C16A C17A C18A -0.9(4) . . . . ?
C15A C20A C21A N3A 3.1(3) . . . . ?
C16A C15A C20A C19A 1.8(3) . . . . ?
C16A C15A C20A C21A -179.43(19) . . . . ?
C16A C17A C18A C19A 0.7(4) . . . . ?
C17A C18A C19A C20A 0.8(4) . . . . ?
C18A C19A C20A C15A -2.1(4) . . . . ?
C18A C19A C20A C21A 179.1(2) . . . . ?
C19A C20A C21A N3A -178.2(2) . . . . ?
C20A C15A C16A C17A -0.4(3) . . . . ?
C21A N3A C22A C23A -73.6(2) . . . . ?
C21A N3A C22A C27A 108.7(2) . . . . ?
C22A N3A C21A C20A 179.24(19) . . . . ?
C22A C23A C24A C25A -1.3(3) . . . . ?
C23A C22A C27A C26A 1.3(3) . . . . ?
C23A C22A C27A C28A -177.8(2) . . . . ?
C23A C24A C25A N4A -179.91(19) . . . . ?
C23A C24A C25A C26A 0.7(3) . . . . ?
C24A C25A C26A C27A 0.9(3) . . . . ?
C25A C26A C27A C22A -1.9(3) . . . . ?
C25A C26A C27A C28A 177.3(2) . . . . ?
C27A C22A C23A C24A 0.3(3) . . . . ?
Cu1B O1B C1B C2B -160.92(13) . . . . ?
Cu1B O1B C1B C6B 19.2(3) . . . . ?
Cu1B O4B C15B C16B 174.18(14) . . . . ?
Cu1B O4B C15B C20B -6.4(3) . . . . ?
Cu1B N1B C7B C6B -0.8(3) . . . . ?
Cu1B N1B C8B C9B 101.53(18) . . . . ?
Cu1B N1B C8B C13B -75.7(2) . . . . ?
Cu1B N3B C21B C20B -0.9(3) . . . . ?
Cu1B N3B C22B C23B 113.95(17) . . . . ?
Cu1B N3B C22B C27B -64.2(2) . . . . ?
O1B Cu1B O4B C15B -104.7(3) . . . . ?
O1B C1B C2B C3B -177.04(17) . . . . ?
O1B C1B C6B C5B 177.94(17) . . . . ?
O1B C1B C6B C7B -2.4(3) . . . . ?
O2B N2B C11B C10B -177.6(2) . . . . ?
O2B N2B C11B C12B 3.2(3) . . . . ?
O3B N2B C11B C10B 3.4(3) . . . . ?
O3B N2B C11B C12B -175.7(2) . . . . ?
O4B C15B C16B C17B 177.7(2) . . . . ?
O4B C15B C20B C19B -177.62(18) . . . . ?
O4B C15B C20B C21B 1.9(3) . . . . ?
O5B N4B C25B C24B 170.37(19) . . . . ?
O5B N4B C25B C26B -9.6(3) . . . . ?
O6B N4B C25B C24B -10.0(3) . . . . ?
O6B N4B C25B C26B 170.11(19) . . . . ?
N1B Cu1B O4B C15B 151.38(16) . . . . ?
N1B C8B C9B C10B -175.89(18) . . . . ?
N1B C8B C13B C12B 177.59(18) . . . . ?
N1B C8B C13B C14B -1.8(3) . . . . ?
N2B C11B C12B C13B -179.14(18) . . . . ?
N3B Cu1B O4B C15B 5.68(17) . . . . ?
N3B C22B C23B C24B -176.14(19) . . . . ?
N3B C22B C27B C26B 176.72(16) . . . . ?
N3B C22B C27B C28B -3.9(3) . . . . ?
N4B C25B C26B C27B -178.26(17) . . . . ?
C1B C2B C3B C4B -1.8(3) . . . . ?
C1B C6B C7B N1B -6.9(3) . . . . ?
C2B C1B C6B C5B -1.9(3) . . . . ?
C2B C1B C6B C7B 177.71(17) . . . . ?
C2B C3B C4B C5B -0.2(3) . . . . ?
C3B C4B C5B C6B 1.1(3) . . . . ?
C4B C5B C6B C1B 0.0(3) . . . . ?
C4B C5B C6B C7B -179.68(18) . . . . ?
C5B C6B C7B N1B 172.75(18) . . . . ?
C6B C1B C2B C3B 2.8(3) . . . . ?
C7B N1B C8B C9B -78.9(2) . . . . ?
C7B N1B C8B C13B 103.9(2) . . . . ?
C8B N1B C7B C6B 179.71(18) . . . . ?
C8B C9B C10B C11B -1.5(3) . . . . ?
C9B C8B C13B C12B 0.5(3) . . . . ?
C9B C8B C13B C14B -178.92(19) . . . . ?
C9B C10B C11B N2B -179.13(18) . . . . ?
C9B C10B C11B C12B 0.0(3) . . . . ?
C10B C11B C12B C13B 1.7(3) . . . . ?
C11B C12B C13B C8B -1.9(3) . . . . ?
C11B C12B C13B C14B 177.5(2) . . . . ?
C13B C8B C9B C10B 1.2(3) . . . . ?
C15B C16B C17B C18B 0.1(4) . . . . ?
C15B C20B C21B N3B 1.8(3) . . . . ?
C16B C15B C20B C19B 1.8(3) . . . . ?
C16B C15B C20B C21B -178.65(18) . . . . ?
C16B C17B C18B C19B 1.5(4) . . . . ?
C17B C18B C19B C20B -1.5(4) . . . . ?
C18B C19B C20B C15B -0.2(3) . . . . ?
C18B C19B C20B C21B -179.8(2) . . . . ?
C19B C20B C21B N3B -178.65(19) . . . . ?
C20B C15B C16B C17B -1.8(3) . . . . ?
C21B N3B C22B C23B -65.4(2) . . . . ?
C21B N3B C22B C27B 116.5(2) . . . . ?
C22B N3B C21B C20B 178.39(18) . . . . ?
C22B C23B C24B C25B -0.6(3) . . . . ?
C23B C22B C27B C26B -1.3(3) . . . . ?
C23B C22B C27B C28B 178.03(18) . . . . ?
C23B C24B C25B N4B 178.82(19) . . . . ?
C23B C24B C25B C26B -1.3(3) . . . . ?
C24B C25B C26B C27B 1.8(3) . . . . ?
C25B C26B C27B C22B -0.5(3) . . . . ?
C25B C26B C27B C28B -179.86(18) . . . . ?
C27B C22B C23B C24B 1.9(3) . . . . ?
Cu1C O1C C1C C2C -172.04(15) . . . . ?
Cu1C O1C C1C C6C 8.2(3) . . . . ?
Cu1C O4C C15C C16C 159.84(14) . . . . ?
Cu1C O4C C15C C20C -20.5(3) . . . . ?
Cu1C N1C C7C C6C 1.8(3) . . . . ?
Cu1C N1C C8C C9C -107.5(2) . . . . ?
Cu1C N1C C8C C13C 71.6(2) . . . . ?
Cu1C N3C C21C C20C 2.6(3) . . . . ?
Cu1C N3C C22C C23C -106.45(18) . . . . ?
Cu1C N3C C22C C27C 72.6(2) . . . . ?
Cu1D O1D C1D C2D -171.13(14) . . . . ?
Cu1D O1D C1D C6D 9.9(3) . . . . ?
Cu1D O4D C15D C16D 162.48(13) . . . . ?
Cu1D O4D C15D C20D -18.4(3) . . . . ?
Cu1D N1D C7D C6D -0.5(3) . . . . ?
Cu1D N1D C8D C9D -105.44(18) . . . . ?
Cu1D N1D C8D C13D 71.3(2) . . . . ?
Cu1D N3D C21D C20D -1.7(3) . . . . ?
Cu1D N3D C22D C23D -103.72(18) . . . . ?
Cu1D N3D C22D C27D 71.5(2) . . . . ?
O1C Cu1C O4C C15C 134.7(2) . . . . ?
O1C C1C C2C C3C -178.8(2) . . . . ?
O1C C1C C6C C5C 177.75(19) . . . . ?
O1C C1C C6C C7C -3.3(3) . . . . ?
O1D Cu1D O4D C15D 119.4(3) . . . . ?
O1D C1D C2D C3D -178.0(2) . . . . ?
O1D C1D C6D C5D 177.4(2) . . . . ?
O1D C1D C6D C7D -1.0(3) . . . . ?
O2C N2C C11C C10C -179.0(2) . . . . ?
O2C N2C C11C C12C 0.8(3) . . . . ?
O2D N2D C11D C10D 174.9(2) . . . . ?
O2D N2D C11D C12D -5.7(3) . . . . ?
O3C N2C C11C C10C 0.3(3) . . . . ?
O3C N2C C11C C12C -180.0(2) . . . . ?
O3D N2D C11D C10D -6.2(3) . . . . ?
O3D N2D C11D C12D 173.24(19) . . . . ?
O4C Cu1C O1C C1C 97.4(3) . . . . ?
O4C C15C C16C C17C 177.28(18) . . . . ?
O4C C15C C20C C19C -178.68(17) . . . . ?
O4C C15C C20C C21C 2.5(3) . . . . ?
O4D Cu1D O1D C1D 96.8(3) . . . . ?
O4D C15D C16D C17D 178.15(18) . . . . ?
O4D C15D C20D C19D -177.40(18) . . . . ?
O4D C15D C20D C21D 4.6(3) . . . . ?
O5C N4C C25C C24C -173.4(2) . . . . ?
O5C N4C C25C C26C 4.2(3) . . . . ?
O5D N4D C25D C24D -176.07(19) . . . . ?
O5D N4D C25D C26D 5.5(3) . . . . ?
O6C N4C C25C C24C 4.5(3) . . . . ?
O6C N4C C25C C26C -177.9(2) . . . . ?
O6D N4D C25D C24D 5.3(3) . . . . ?
O6D N4D C25D C26D -173.19(19) . . . . ?
N1C Cu1C O1C C1C -6.61(17) . . . . ?
N1C Cu1C O4C C15C -120.89(15) . . . . ?
N1C C8C C9C C10C -179.8(2) . . . . ?
N1C C8C C13C C12C 178.45(18) . . . . ?
N1C C8C C13C C14C -1.1(3) . . . . ?
N1D Cu1D O1D C1D -10.79(17) . . . . ?
N1D Cu1D O4D C15D -132.79(15) . . . . ?
N1D C8D C9D C10D 177.85(18) . . . . ?
N1D C8D C13D C12D -178.93(17) . . . . ?
N1D C8D C13D C14D 0.4(3) . . . . ?
N2C C11C C12C C13C 179.73(19) . . . . ?
N2D C11D C12D C13D -179.23(18) . . . . ?
N3C Cu1C O1C C1C -150.54(17) . . . . ?
N3C Cu1C O4C C15C 22.63(15) . . . . ?
N3C C22C C23C C24C 178.99(18) . . . . ?
N3C C22C C27C C26C 178.99(18) . . . . ?
N3C C22C C27C C28C 1.0(3) . . . . ?
N3D Cu1D O1D C1D -160.92(16) . . . . ?
N3D Cu1D O4D C15D 17.38(15) . . . . ?
N3D C22D C23D C24D 172.86(18) . . . . ?
N3D C22D C27D C26D -173.77(18) . . . . ?
N3D C22D C27D C28D 4.4(3) . . . . ?
N4C C25C C26C C27C -178.17(19) . . . . ?
N4D C25D C26D C27D 175.52(18) . . . . ?
C1C C2C C3C C4C 0.5(4) . . . . ?
C1C C6C C7C N1C -1.9(3) . . . . ?
C1D C2D C3D C4D 0.1(4) . . . . ?
C1D C6D C7D N1D -3.7(3) . . . . ?
C2C C1C C6C C5C -2.0(3) . . . . ?
C2C C1C C6C C7C 176.97(19) . . . . ?
C2C C3C C4C C5C -0.8(4) . . . . ?
C2D C1D C6D C5D -1.6(3) . . . . ?
C2D C1D C6D C7D -179.96(19) . . . . ?
C2D C3D C4D C5D -0.8(4) . . . . ?
C3C C4C C5C C6C -0.3(4) . . . . ?
C3D C4D C5D C6D 0.3(4) . . . . ?
C4C C5C C6C C1C 1.7(3) . . . . ?
C4C C5C C6C C7C -177.3(2) . . . . ?
C4D C5D C6D C1D 0.9(4) . . . . ?
C4D C5D C6D C7D 179.4(2) . . . . ?
C5C C6C C7C N1C 177.1(2) . . . . ?
C5D C6D C7D N1D 177.9(2) . . . . ?
C6C C1C C2C C3C 0.9(3) . . . . ?
C6D C1D C2D C3D 1.1(3) . . . . ?
C7C N1C C8C C9C 70.9(3) . . . . ?
C7C N1C C8C C13C -110.0(2) . . . . ?
C7D N1D C8D C9D 73.3(2) . . . . ?
C7D N1D C8D C13D -109.9(2) . . . . ?
C8C N1C C7C C6C -176.52(19) . . . . ?
C8C C9C C10C C11C 0.6(4) . . . . ?
C8D N1D C7D C6D -179.20(19) . . . . ?
C8D C9D C10D C11D 0.6(3) . . . . ?
C9C C8C C13C C12C -2.5(3) . . . . ?
C9C C8C C13C C14C 177.9(2) . . . . ?
C9C C10C C11C N2C 178.9(2) . . . . ?
C9C C10C C11C C12C -0.9(4) . . . . ?
C9D C8D C13D C12D -2.3(3) . . . . ?
C9D C8D C13D C14D 177.09(19) . . . . ?
C9D C10D C11D N2D 178.11(18) . . . . ?
C9D C10D C11D C12D -1.3(3) . . . . ?
C10C C11C C12C C13C -0.5(3) . . . . ?
C10D C11D C12D C13D 0.1(3) . . . . ?
C11C C12C C13C C8C 2.2(3) . . . . ?
C11C C12C C13C C14C -178.3(2) . . . . ?
C11D C12D C13D C8D 1.6(3) . . . . ?
C11D C12D C13D C14D -177.73(19) . . . . ?
C13C C8C C9C C10C 1.1(4) . . . . ?
C13D C8D C9D C10D 1.2(3) . . . . ?
C15C C16C C17C C18C 2.3(3) . . . . ?
C15C C20C C21C N3C 6.4(3) . . . . ?
C15D C16D C17D C18D 0.1(3) . . . . ?
C15D C20D C21D N3D 5.8(3) . . . . ?
C16C C15C C20C C19C 1.0(3) . . . . ?
C16C C15C C20C C21C -177.83(18) . . . . ?
C16C C17C C18C C19C -0.6(3) . . . . ?
C16D C15D C20D C19D 1.7(3) . . . . ?
C16D C15D C20D C21D -176.28(18) . . . . ?
C16D C17D C18D C19D 0.1(3) . . . . ?
C17C C18C C19C C20C -0.8(3) . . . . ?
C17D C18D C19D C20D 0.6(3) . . . . ?
C18C C19C C20C C15C 0.6(3) . . . . ?
C18C C19C C20C C21C 179.49(19) . . . . ?
C18D C19D C20D C15D -1.6(3) . . . . ?
C18D C19D C20D C21D 176.53(19) . . . . ?
C19C C20C C21C N3C -172.46(19) . . . . ?
C19D C20D C21D N3D -172.25(19) . . . . ?
C20C C15C C16C C17C -2.4(3) . . . . ?
C20D C15D C16D C17D -1.0(3) . . . . ?
C21C N3C C22C C23C 77.3(2) . . . . ?
C21C N3C C22C C27C -103.6(2) . . . . ?
C21D N3D C22D C23D 74.7(2) . . . . ?
C21D N3D C22D C27D -110.1(2) . . . . ?
C22C N3C C21C C20C 178.71(18) . . . . ?
C22C C23C C24C C25C 1.7(3) . . . . ?
C22D N3D C21D C20D 180.00(18) . . . . ?
C22D C23D C24D C25D 0.6(3) . . . . ?
C23C C22C C27C C26C -2.0(3) . . . . ?
C23C C22C C27C C28C 179.95(19) . . . . ?
C23C C24C C25C N4C 176.13(18) . . . . ?
C23C C24C C25C C26C -1.3(3) . . . . ?
C23D C22D C27D C26D 1.3(3) . . . . ?
C23D C22D C27D C28D 179.5(2) . . . . ?
C23D C24D C25D N4D -176.45(18) . . . . ?
C23D C24D C25D C26D 1.9(3) . . . . ?
C24C C25C C26C C27C -0.7(3) . . . . ?
C24D C25D C26D C27D -2.9(3) . . . . ?
C25C C26C C27C C22C 2.3(3) . . . . ?
C25C C26C C27C C28C -179.7(2) . . . . ?
C25D C26D C27D C22D 1.2(3) . . . . ?
C25D C26D C27D C28D -177.1(2) . . . . ?
C27C C22C C23C C24C 0.0(3) . . . . ?
C27D C22D C23D C24D -2.3(3) . . . . ?
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
1.0012 0.9969 -1.9992 -0.0064 -0.0515 -0.1788
-1.0012 -0.9969 1.9992 0.0064 0.0515 0.1788
-6.5466 10.3797 0.5510 0.2303 0.9636 -0.1356
6.4580 -10.5145 -0.3313 -0.2297 -0.9608 0.1553
1.9995 1.0021 0.9991 0.2610 -0.1272 -0.0924
0.0010 0.9965 -1.9994 -0.0732 0.0333 -0.1327
-1.9995 -1.0021 -0.9991 -0.2610 0.1272 0.0924
-1.0010 -1.9966 1.9998 -0.0542 0.0122 0.2233
-0.0010 -0.9965 1.9994 0.0732 -0.0333 0.1327
1.0010 1.9966 -1.9998 0.0542 -0.0122 -0.2233
-4.9112 0.7394 -8.9983 -0.8845 0.4193 -0.2046
-0.3282 -10.9523 9.5946 -0.0449 -0.3745 0.9262
-4.5054 11.9683 -4.7724 0.1068 0.8377 -0.5355
