#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:22:31 +0300 (Thu, 05 May 2022) $
#$Revision: 274956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129719.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_7129719
loop_
_publ_author_name
'Reichle, Alexander'
'Sterzel, Hannes'
'Kreitmeier, Peter'
'Fayad, Remi'
'Castellano, Felix N.'
'Rehbein, Julia'
'Reiser, Oliver'
_publ_section_title
;
 Copper(II)-photocatalyzed decarboxylative oxygenation of carboxylic
 acids.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4456
_journal_page_last               4459
_journal_paper_doi               10.1039/d2cc00570k
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C32 H30 Cu N2 O6'
_chemical_formula_sum            'C32 H30 Cu N2 O6'
_chemical_formula_weight         602.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-28
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2022-01-25 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.289(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.6472(6)
_cell_length_b                   16.1411(4)
_cell_length_c                   13.7447(3)
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.6690
_cell_measurement_theta_min      4.2840
_cell_volume                     5513.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  30.00   1.00   20.00    --  -42.68  37.00 -30.00   95
  2  ω   -117.00 -11.00   1.00   20.00    --  -42.68 -77.00  30.00  106
  3  ω     32.00  69.00   1.00   60.00    --  106.63 -30.00-150.00   37
  4  ω     35.00  77.00   1.00   60.00    --  106.63 -45.00 -30.00   42
  5  ω     79.00 158.00   1.00   60.00    --  106.63  61.00 -60.00   79
  6  ω     33.00 138.00   1.00   60.00    --  106.63 -77.00 -60.00  105
  7  ω     83.00 158.00   1.00   60.00    --  106.63  30.00  60.00   75
  8  ω     25.00 109.00   1.00   60.00    --  106.63 -94.00-180.00   84
  9  ω     32.00  69.00   1.00   60.00    --  106.63 -30.00  60.00   37
 10  ω   -117.00 -11.00   1.00   20.00    --  -42.68 -77.00-150.00  106
 11  ω    -27.00  69.00   1.00   20.00    --   42.68 -57.00  60.00   96
 12  ω     83.00 140.00   1.00   60.00    --  106.63  30.00 150.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0082085000
_diffrn_orient_matrix_UB_12      -0.0899038000
_diffrn_orient_matrix_UB_13      0.0306520000
_diffrn_orient_matrix_UB_21      0.0519058000
_diffrn_orient_matrix_UB_22      0.0057414000
_diffrn_orient_matrix_UB_23      0.0848477000
_diffrn_orient_matrix_UB_31      -0.0328636000
_diffrn_orient_matrix_UB_32      0.0314873000
_diffrn_orient_matrix_UB_33      0.0724333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14926
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.143
_diffrn_reflns_theta_min         3.265
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
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_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0380
_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)+(0.0607P)²+3.9756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4303
_reflns_number_total             5395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00570k2.cif
_cod_data_source_block           s019
_cod_depositor_comments
'Adding full bibliography for 7129719--7129722.cif.'
_cod_database_code               7129719
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C32 H30 Cu N2 O6'
_chemical_oxdiff_usercomment     Reichle_Reiser_AR164-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C3(H3), C30(H30), C21(H21), C14(H14), C20(H20), C31(H31),
 C4(H4), C16(H16), C13(H13), C7(H7), C17(H17), C6(H6)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C1(H1A,H1B,H1C), C0AA(H0AA,H0AB,H0AC)
;
_olex2_date_sample_data_collection 2019-01-25
_olex2_date_sample_submission    2019-01-25
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_original_sample_id AR164-2
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49930(2) 0.74938(2) 0.49733(2) 0.01845(10) Uani 1 1 d . . . . .
O5 O 0.54547(7) 0.86318(10) 0.63535(12) 0.0349(4) Uani 1 1 d . . . . .
O3 O 0.54947(6) 0.76934(9) 0.41619(12) 0.0282(3) Uani 1 1 d . . . . .
O1 O 0.70116(6) 0.42311(10) 0.20639(12) 0.0319(4) Uani 1 1 d . . . . .
O4 O 0.55215(6) 0.72714(10) 0.62142(12) 0.0306(4) Uani 1 1 d . . . . .
O6 O 0.69341(6) 1.07577(10) 0.98030(12) 0.0344(4) Uani 1 1 d . . . . .
O2 O 0.54880(7) 0.63222(10) 0.40529(13) 0.0377(4) Uani 1 1 d . . . . .
N2 N 0.43822(6) 0.82054(10) 0.41978(11) 0.0165(3) Uani 1 1 d . . . . .
N1 N 0.43804(7) 0.67932(10) 0.52094(11) 0.0181(3) Uani 1 1 d . . . . .
C23 C 0.38928(8) 0.71281(12) 0.47609(13) 0.0179(4) Uani 1 1 d . . . . .
C28 C 0.44035(8) 0.89279(12) 0.37381(14) 0.0184(4) Uani 1 1 d . . . . .
C24 C 0.38939(8) 0.78779(12) 0.42024(13) 0.0174(4) Uani 1 1 d . . . . .
C25 C 0.34051(8) 0.82387(12) 0.37012(14) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.34030(8) 0.67677(13) 0.48143(14) 0.0216(4) Uani 1 1 d . . . . .
C19 C 0.43984(9) 0.60675(12) 0.56848(14) 0.0213(4) Uani 1 1 d . . . . .
C26 C 0.34351(8) 0.89764(13) 0.31689(15) 0.0242(4) Uani 1 1 d . . . . .
H26 H 0.312242 0.922846 0.280026 0.029 Uiso 1 1 calc R . . . .
C27 C 0.39255(8) 0.93198(13) 0.31967(15) 0.0231(4) Uani 1 1 d . . . . .
H27 H 0.394556 0.981322 0.285848 0.028 Uiso 1 1 calc R . . . .
C2 C 0.67487(8) 0.49208(13) 0.22940(16) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.56425(8) 0.79619(13) 0.66723(15) 0.0246(4) Uani 1 1 d . . . . .
C15 C 0.66911(8) 1.00679(13) 0.93064(15) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.62269(9) 0.51345(14) 0.18146(16) 0.0258(4) Uani 1 1 d . . . . .
H3 H 0.602908 0.480984 0.129392 0.031 Uiso 1 1 calc R . . . .
C30 C 0.29111(8) 0.78620(14) 0.37654(16) 0.0262(4) Uani 1 1 d . . . . .
H30 H 0.258570 0.810020 0.343274 0.031 Uiso 1 1 calc R . . . .
C21 C 0.34310(9) 0.60238(13) 0.53607(16) 0.0262(4) Uani 1 1 d . . . . .
H21 H 0.311800 0.576957 0.543653 0.031 Uiso 1 1 calc R . . . .
C14 C 0.61801(9) 0.98011(14) 0.93143(15) 0.0258(4) Uani 1 1 d . . . . .
H14 H 0.597780 1.009275 0.967563 0.031 Uiso 1 1 calc R . . . .
C20 C 0.39211(9) 0.56791(13) 0.57779(15) 0.0267(5) Uani 1 1 d . . . . .
H20 H 0.394029 0.518223 0.612759 0.032 Uiso 1 1 calc R . . . .
C31 C 0.29124(8) 0.71586(14) 0.43082(16) 0.0256(4) Uani 1 1 d . . . . .
H31 H 0.258666 0.692715 0.435071 0.031 Uiso 1 1 calc R . . . .
C4 C 0.59998(9) 0.58460(14) 0.21226(17) 0.0293(5) Uani 1 1 d . . . . .
H4 H 0.564783 0.598808 0.180222 0.035 Uiso 1 1 calc R . . . .
C29 C 0.49364(8) 0.93244(13) 0.38249(16) 0.0238(4) Uani 1 1 d . . . . .
H29A H 0.513312 0.933262 0.451654 0.036 Uiso 1 1 calc GR . . . .
H29B H 0.488555 0.988150 0.357488 0.036 Uiso 1 1 calc GR . . . .
H29C H 0.513467 0.901504 0.343939 0.036 Uiso 1 1 calc GR . . . .
C9 C 0.56456(8) 0.70026(13) 0.38593(16) 0.0251(4) Uani 1 1 d . . . . .
C16 C 0.69881(8) 0.96325(15) 0.87568(16) 0.0272(5) Uani 1 1 d . . . . .
H16 H 0.733149 0.981010 0.874556 0.033 Uiso 1 1 calc R . . . .
C13 C 0.59689(9) 0.90929(14) 0.87786(16) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.562459 0.891738 0.878667 0.033 Uiso 1 1 calc R . . . .
C18 C 0.49327(9) 0.56705(13) 0.61003(16) 0.0279(5) Uani 1 1 d . . . . .
H18A H 0.513919 0.568508 0.560539 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.488124 0.510558 0.627412 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.512127 0.596564 0.668860 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.70417(9) 0.54088(15) 0.30701(16) 0.0284(5) Uani 1 1 d . . . . .
H7 H 0.739268 0.526436 0.339408 0.034 Uiso 1 1 calc R . . . .
C17 C 0.67715(9) 0.89346(15) 0.82267(15) 0.0300(5) Uani 1 1 d . . . . .
H17 H 0.697224 0.865113 0.785528 0.036 Uiso 1 1 calc R . . . .
C12 C 0.62625(9) 0.86440(13) 0.82326(15) 0.0289(5) Uani 1 1 d . . . . .
C5 C 0.62846(10) 0.63430(14) 0.28901(17) 0.0296(5) Uani 1 1 d . . . . .
C6 C 0.68087(10) 0.61131(15) 0.33606(17) 0.0306(5) Uani 1 1 d . . . . .
H6 H 0.700714 0.643778 0.388055 0.037 Uiso 1 1 calc R . . . .
C1 C 0.67507(11) 0.37784(16) 0.1187(2) 0.0411(6) Uani 1 1 d . . . . .
H1A H 0.667931 0.414115 0.061584 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.641798 0.355552 0.127306 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.697945 0.333381 0.108186 0.062 Uiso 1 1 calc GR . . . .
C0AA C 0.66331(12) 1.12157(16) 1.0368(2) 0.0433(6) Uani 1 1 d . . . . .
H0AA H 0.630243 1.140260 0.992920 0.065 Uiso 1 1 calc GR . . . .
H0AB H 0.683950 1.168516 1.067415 0.065 Uiso 1 1 calc GR . . . .
H0AC H 0.655524 1.086696 1.088004 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.60422(12) 0.78637(15) 0.76892(18) 0.0443(7) Uani 1 1 d . . . . .
H11A H 0.586872 0.754770 0.812113 0.053 Uiso 1 1 calc R . . . .
H11B H 0.634295 0.753663 0.759368 0.053 Uiso 1 1 calc R . . . .
C8 C 0.60400(12) 0.71169(15) 0.3202(2) 0.0428(7) Uani 1 1 d . . . . .
H8A H 0.585546 0.740973 0.259878 0.051 Uiso 1 1 calc R . . . .
H8B H 0.633033 0.747070 0.355886 0.051 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
-15 3 -1 0.0118
1 1 8 0.0643
-17 -1 3 0.0116
-13 -5 4 0.0223
-6 -10 0 0.0512
-5 -7 7 0.0448
16 -3 0 0.0305
9 -1 6 0.0427
14 -1 -7 0.0508
10 8 -1 0.0429
-16 -3 1 0.0147
8 0 -9 0.0484
-6 -1 -7 0.0384
-1 10 -1 0.0482
1 0 -9 0.0417
-16 -1 0 0.0073
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
O3 Cu1 O4 96.82(7) . . ?
O3 Cu1 N2 98.11(7) . . ?
O3 Cu1 N1 147.27(7) . . ?
O4 Cu1 N2 148.71(7) . . ?
O4 Cu1 N1 99.08(7) . . ?
N2 Cu1 N1 82.59(6) . . ?
C9 O3 Cu1 109.89(14) . . ?
C2 O1 C1 116.97(18) . . ?
C10 O4 Cu1 107.73(13) . . ?
C15 O6 C0AA 116.74(19) . . ?
C28 N2 Cu1 129.02(13) . . ?
C28 N2 C24 119.17(17) . . ?
C24 N2 Cu1 111.78(12) . . ?
C23 N1 Cu1 111.57(12) . . ?
C19 N1 Cu1 129.27(14) . . ?
C19 N1 C23 119.08(17) . . ?
N1 C23 C24 117.02(17) . . ?
N1 C23 C22 123.08(18) . . ?
C22 C23 C24 119.90(18) . . ?
N2 C28 C27 120.52(18) . . ?
N2 C28 C29 118.86(17) . . ?
C27 C28 C29 120.61(18) . . ?
N2 C24 C23 117.00(17) . . ?
N2 C24 C25 123.34(18) . . ?
C25 C24 C23 119.66(18) . . ?
C24 C25 C26 116.73(18) . . ?
C24 C25 C30 119.56(19) . . ?
C26 C25 C30 123.70(19) . . ?
C23 C22 C21 116.94(19) . . ?
C23 C22 C31 119.00(19) . . ?
C21 C22 C31 124.06(19) . . ?
N1 C19 C20 120.56(19) . . ?
N1 C19 C18 118.74(19) . . ?
C20 C19 C18 120.69(19) . . ?
C27 C26 C25 119.74(18) . . ?
C26 C27 C28 120.33(19) . . ?
O1 C2 C3 124.30(19) . . ?
O1 C2 C7 115.59(19) . . ?
C3 C2 C7 120.1(2) . . ?
O5 C10 O4 124.65(19) . . ?
O5 C10 C11 122.6(2) . . ?
O4 C10 C11 112.78(18) . . ?
O6 C15 C14 124.3(2) . . ?
O6 C15 C16 116.0(2) . . ?
C14 C15 C16 119.7(2) . . ?
C2 C3 C4 119.1(2) . . ?
C31 C30 C25 120.54(19) . . ?
C20 C21 C22 119.47(19) . . ?
C15 C14 C13 119.8(2) . . ?
C21 C20 C19 120.75(19) . . ?
C30 C31 C22 121.34(19) . . ?
C5 C4 C3 121.7(2) . . ?
O3 C9 C8 112.59(19) . . ?
O2 C9 O3 124.6(2) . . ?
O2 C9 C8 122.8(2) . . ?
C17 C16 C15 119.8(2) . . ?
C12 C13 C14 121.4(2) . . ?
C6 C7 C2 119.7(2) . . ?
C16 C17 C12 121.9(2) . . ?
C13 C12 C11 121.2(2) . . ?
C17 C12 C13 117.5(2) . . ?
C17 C12 C11 121.3(2) . . ?
C4 C5 C6 117.9(2) . . ?
C4 C5 C8 121.3(2) . . ?
C6 C5 C8 120.8(2) . . ?
C7 C6 C5 121.3(2) . . ?
C12 C11 C10 117.02(19) . . ?
C5 C8 C9 116.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.9267(15) . ?
Cu1 O4 1.9323(15) . ?
Cu1 N2 2.0213(16) . ?
Cu1 N1 2.0257(16) . ?
O5 C10 1.220(3) . ?
O3 C9 1.283(3) . ?
O1 C2 1.378(3) . ?
O1 C1 1.427(3) . ?
O4 C10 1.280(3) . ?
O6 C15 1.373(3) . ?
O6 C0AA 1.429(3) . ?
O2 C9 1.222(3) . ?
N2 C28 1.334(2) . ?
N2 C24 1.361(2) . ?
N1 C23 1.362(2) . ?
N1 C19 1.337(3) . ?
C23 C24 1.434(3) . ?
C23 C22 1.403(3) . ?
C28 C27 1.417(3) . ?
C28 C29 1.487(3) . ?
C24 C25 1.400(3) . ?
C25 C26 1.410(3) . ?
C25 C30 1.428(3) . ?
C22 C21 1.409(3) . ?
C22 C31 1.426(3) . ?
C19 C20 1.409(3) . ?
C19 C18 1.493(3) . ?
C26 C27 1.366(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.388(3) . ?
C10 C11 1.524(3) . ?
C15 C14 1.382(3) . ?
C15 C16 1.389(3) . ?
C3 C4 1.400(3) . ?
C30 C31 1.358(3) . ?
C21 C20 1.365(3) . ?
C14 C13 1.395(3) . ?
C4 C5 1.382(3) . ?
C9 C8 1.525(3) . ?
C16 C17 1.382(3) . ?
C13 C12 1.391(3) . ?
C7 C6 1.388(3) . ?
C17 C12 1.389(3) . ?
C12 C11 1.502(3) . ?
C5 C6 1.391(3) . ?
C5 C8 1.507(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
-15.0009 2.9999 -1.0000 -0.1772 -0.8463 0.5150
1.0015 1.0003 8.0000 0.1471 0.7365 0.5781
-16.9990 -1.0001 2.9998 0.3214 -0.6336 0.7444
-12.9977 -5.0001 3.9996 0.6788 -0.3640 0.5594
-5.9972 -10.0002 -0.0006 0.9483 -0.3688 -0.1178
-4.9965 -7.0000 6.9996 0.8849 0.2944 0.4508
16.0007 -2.9999 0.0000 0.1384 0.8133 -0.6203
9.0015 -0.9998 6.0000 0.1999 0.9706 0.1073
13.9986 -1.0001 -6.9999 -0.2396 0.1269 -0.9986
9.9975 8.0002 -0.9995 -0.8319 0.4801 -0.1490
-15.9989 -3.0001 0.9997 0.4317 -0.7628 0.5037
7.9980 -0.0002 -8.9999 -0.3415 -0.3485 -0.9147
-6.0012 -1.0003 -7.0001 -0.0754 -0.9112 -0.3413
-1.0029 10.0001 -0.9995 -0.9215 -0.0794 0.2754
0.9980 -0.0003 -8.9999 -0.2840 -0.7118 -0.6847
-15.9996 -1.0001 -0.0002 0.2212 -0.8362 0.4943
