#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:20:49 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714932.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_7714932
loop_
_publ_author_name
'Zhang, Hai-Qun'
'Lu, Xing'
'Wu, Jiang-Lun'
'Ou, Mei-Quan'
'Chen, Nan-Feng'
'Liang, Hong'
'Chen, Zhen-Feng'
_publ_section_title
;
 Discovery of mitochondrion-targeting copper(II)-plumbagin and -bipyridine
 complexes as chemodynamic therapy agents with enhanced antitumor
 activity.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3244
_journal_page_last               3253
_journal_paper_doi               10.1039/d3dt03806h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H17 Cu N4 O3, Cl O4'
_chemical_formula_sum            'C21 H17 Cl Cu N4 O7'
_chemical_formula_weight         536.38
_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   mixed
_atom_sites_solution_primary     heavy
_audit_creation_date             2021-03-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-11-25 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                109.072(7)
_cell_angle_beta                 110.542(6)
_cell_angle_gamma                90.238(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4798(5)
_cell_length_b                   10.4607(8)
_cell_length_c                   12.3592(8)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.8200
_cell_measurement_theta_min      4.1520
_cell_volume                     1074.86(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  48.00   1.00   16.00    --   17.77 -77.00 -30.00  100
  2  ω    -20.00  60.00   1.00   16.00    --   17.77 -99.00-120.00   80
  3  ω     -8.00  90.00   1.00   16.00    --   17.77  38.00-120.00   98
  4  ω    -12.00  88.00   1.00   16.00    --   17.77  77.00  90.00  100
  5  ω    -64.00  53.00   1.00   16.00    --  -19.57  19.00 -90.00  117
  6  ω     -4.00  87.00   1.00   16.00    --   17.77  57.00 -30.00   91
  7  ω    -20.00  56.00   1.00   16.00    --   17.77 -99.00  60.00   76
  8  ω    -51.00  38.00   1.00   16.00    --   17.77 -57.00  90.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123784000
_diffrn_orient_matrix_UB_12      0.0722489000
_diffrn_orient_matrix_UB_13      0.0197849000
_diffrn_orient_matrix_UB_21      -0.0497512000
_diffrn_orient_matrix_UB_22      -0.0026192000
_diffrn_orient_matrix_UB_23      -0.0591971000
_diffrn_orient_matrix_UB_31      -0.0622346000
_diffrn_orient_matrix_UB_32      0.0038717000
_diffrn_orient_matrix_UB_33      0.0196585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16062
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.806
_diffrn_reflns_theta_min         3.255
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull brownish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2551
_reflns_number_total             5050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03806h2.cif
_cod_data_source_block           20200709-ccf-zhq-pp-4nh2-cuclo4-meoh-ch3cnaaa
_cod_depositor_comments
'Adding full bibliography for 7714929--7714932.cif.'
_cod_database_code               7714932
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.739
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C1BA(H1BA), C3BA(H3BA), C4BA(H4BA), C5BA(H5BA), C6BA(H6BA), C7BA(H7BA),
 C9BA(H9BA), C7AA(H7AA), C8AA(H8AA), C3(H3)
2.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.d Idealised Me refined as rotating group:
 C0BA(H0BA,H0BB,H0BC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.773
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
Cu1 Cu 0.91965(7) 0.89470(7) 0.55562(6) 0.0405(3) Uani 1 1 d . . . . .
Cl2 Cl 1.2109(2) 0.30995(19) -0.00636(17) 0.0733(6) Uani 1 1 d . . . . .
C5 C 0.7198(6) 1.0935(5) 0.6042(5) 0.0385(13) Uani 1 1 d . . . . .
N4 N 1.0091(5) 0.7444(4) 0.4731(4) 0.0337(10) Uani 1 1 d . . . . .
C7 C 0.7160(6) 1.0097(5) 0.3891(5) 0.0383(13) Uani 1 1 d . . . . .
N3 N 1.0185(5) 0.8343(5) 0.6950(4) 0.0411(11) Uani 1 1 d . . . . .
O3 O 0.3486(5) 1.2852(5) 0.5009(4) 0.0678(13) Uani 1 1 d . . . . .
C1BA C 0.9993(6) 0.7064(5) 0.3543(5) 0.0408(13) Uani 1 1 d . . . . .
H1BA H 0.935239 0.747001 0.302582 0.049 Uiso 1 1 calc R U . . .
C3BA C 0.6446(6) 1.0069(6) 0.2670(5) 0.0457(14) Uani 1 1 d . . . . .
H3BA H 0.682460 0.958544 0.207724 0.055 Uiso 1 1 calc R U . . .
C4BA C 0.4620(6) 1.1449(6) 0.3203(5) 0.0487(15) Uani 1 1 d . . . . .
H4BA H 0.376369 1.187396 0.296333 0.058 Uiso 1 1 calc R U . . .
C5BA C 1.0804(6) 0.6107(5) 0.3084(5) 0.0416(13) Uani 1 1 d . . . . .
H5BA H 1.071213 0.586995 0.226651 0.050 Uiso 1 1 calc R U . . .
C6BA C 0.5219(7) 1.0728(6) 0.2333(6) 0.0536(16) Uani 1 1 d . . . . .
H6BA H 0.478032 1.069766 0.152264 0.064 Uiso 1 1 calc R U . . .
C7BA C 1.1611(6) 0.6683(6) 0.7573(5) 0.0454(14) Uani 1 1 d . . . . .
H7BA H 1.218289 0.597837 0.739856 0.054 Uiso 1 1 calc R U . . .
C8BA C 0.5291(6) 1.1534(5) 0.4416(5) 0.0396(13) Uani 1 1 d . . . . .
C9BA C 1.0063(7) 0.8810(6) 0.8064(5) 0.0512(15) Uani 1 1 d . . . . .
H9BA H 0.954756 0.955810 0.824094 0.061 Uiso 1 1 calc R U . . .
C1AA C 1.1428(7) 0.7104(6) 0.8696(6) 0.0562(16) Uani 1 1 d . . . . .
C2AA C 1.0984(6) 0.6809(5) 0.5451(5) 0.0361(12) Uani 1 1 d . . . . .
C3AA C 1.0971(6) 0.7276(5) 0.6724(5) 0.0394(13) Uani 1 1 d . . . . .
N2 N 1.2647(6) 0.4569(5) 0.3425(5) 0.0663(16) Uani 1 1 d . . . . .
H2A H 1.248583 0.382652 0.354730 0.080 Uiso 1 1 d R U . . .
H2B H 1.239951 0.439611 0.264559 0.080 Uiso 1 1 d R U . . .
C5AA C 0.4667(6) 1.2326(6) 0.5334(5) 0.0446(14) Uani 1 1 d . . . . .
C6AA C 0.5411(6) 1.2471(6) 0.6634(5) 0.0448(14) Uani 1 1 d . . . . .
C7AA C 0.6617(6) 1.1798(6) 0.6937(5) 0.0444(14) Uani 1 1 d . . . . .
H7AA H 0.710302 1.189079 0.776141 0.053 Uiso 1 1 calc R U . . .
C8AA C 1.1818(6) 0.5832(5) 0.5043(5) 0.0433(14) Uani 1 1 d . . . . .
H8AA H 1.241025 0.540428 0.556215 0.052 Uiso 1 1 calc R U . . .
C9AA C 0.6563(5) 1.0847(5) 0.4776(5) 0.0352(12) Uani 1 1 d . . . . .
C0BA C 0.4787(7) 1.3346(6) 0.7531(5) 0.0581(17) Uani 1 1 d . . . . .
H0BA H 0.492696 1.427663 0.758417 0.087 Uiso 1 1 calc R U . . .
H0BB H 0.530977 1.328089 0.832836 0.087 Uiso 1 1 calc R U . . .
H0BC H 0.372251 1.304328 0.725993 0.087 Uiso 1 1 calc R U . . .
N1 N 1.1942(6) 0.6468(6) 0.9514(5) 0.0721(17) Uani 1 1 d . . . . .
H1A H 1.240662 0.576762 0.935103 0.086 Uiso 1 1 calc R U . . .
H1B H 1.180715 0.676035 1.020232 0.086 Uiso 1 1 calc R U . . .
C1 C 1.1767(6) 0.5486(6) 0.3837(5) 0.0462(14) Uani 1 1 d . . . . .
O7 O 1.2865(7) 0.3517(6) -0.0705(5) 0.111(2) Uani 1 1 d . . . . .
C3 C 1.0654(7) 0.8244(6) 0.8931(6) 0.0582(17) Uani 1 1 d . . . . .
H3 H 1.054930 0.860759 0.968918 0.070 Uiso 1 1 calc R U . . .
O5 O 1.1735(8) 0.4228(6) 0.0689(6) 0.120(2) Uani 1 1 d . . . . .
O6 O 1.0730(11) 0.2327(9) -0.0907(6) 0.210(5) Uani 1 1 d . . . . .
O4 O 1.2861(11) 0.2410(11) 0.0639(9) 0.226(5) Uani 1 1 d . . . . .
O2 O 0.8325(4) 0.9435(4) 0.4136(3) 0.0418(9) Uani 1 1 d . . . . .
O1 O 0.8260(4) 1.0306(4) 0.6468(3) 0.0411(9) Uani 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Cu1 N3 81.93(17) . . ?
O2 Cu1 N4 93.46(15) . . ?
O2 Cu1 N3 175.33(15) . . ?
O2 Cu1 O1 91.64(14) . . ?
O1 Cu1 N4 173.49(16) . . ?
O1 Cu1 N3 93.01(16) . . ?
O5 Cl2 O7 109.3(4) . . ?
O5 Cl2 O6 105.4(6) . . ?
O6 Cl2 O7 108.6(4) . . ?
O4 Cl2 O7 116.3(4) . . ?
O4 Cl2 O5 107.2(5) . . ?
O4 Cl2 O6 109.4(7) . . ?
C9AA C5 C7AA 120.3(5) . . ?
O1 C5 C7AA 115.1(5) . . ?
O1 C5 C9AA 124.6(5) . . ?
C1BA N4 Cu1 126.2(3) . . ?
C2AA N4 Cu1 115.7(3) . . ?
C2AA N4 C1BA 118.0(4) . . ?
C3BA C7 C9AA 117.8(5) . . ?
O2 C7 C3BA 118.1(5) . . ?
O2 C7 C9AA 124.1(5) . . ?
C9BA N3 Cu1 126.7(4) . . ?
C9BA N3 C3AA 117.5(5) . . ?
C3AA N3 Cu1 115.5(3) . . ?
N4 C1BA H1BA 118.9 . . ?
N4 C1BA C5BA 122.1(5) . . ?
C5BA C1BA H1BA 118.9 . . ?
C7 C3BA H3BA 119.0 . . ?
C6BA C3BA C7 122.0(5) . . ?
C6BA C3BA H3BA 119.0 . . ?
C6BA C4BA H4BA 119.8 . . ?
C8BA C4BA H4BA 119.8 . . ?
C8BA C4BA C6BA 120.4(5) . . ?
C1BA C5BA H5BA 120.0 . . ?
C1BA C5BA C1 120.0(5) . . ?
C1 C5BA H5BA 120.0 . . ?
C3BA C6BA C4BA 120.1(5) . . ?
C3BA C6BA H6BA 119.9 . . ?
C4BA C6BA H6BA 119.9 . . ?
C1AA C7BA H7BA 119.4 . . ?
C3AA C7BA H7BA 119.4 . . ?
C3AA C7BA C1AA 121.3(5) . . ?
C4BA C8BA C5AA 119.9(5) . . ?
C4BA C8BA C9AA 120.0(5) . . ?
C9AA C8BA C5AA 120.2(5) . . ?
N3 C9BA H9BA 118.5 . . ?
C3 C9BA N3 123.0(5) . . ?
C3 C9BA H9BA 118.5 . . ?
C7BA C1AA C3 115.9(5) . . ?
N1 C1AA C7BA 122.7(6) . . ?
N1 C1AA C3 121.4(6) . . ?
N4 C2AA C3AA 113.5(4) . . ?
N4 C2AA C8AA 122.7(5) . . ?
C8AA C2AA C3AA 123.8(5) . . ?
N3 C3AA C7BA 121.9(5) . . ?
N3 C3AA C2AA 113.0(5) . . ?
C7BA C3AA C2AA 125.1(5) . . ?
H2A N2 H2B 109.3 . . ?
C1 N2 H2A 109.3 . . ?
C1 N2 H2B 108.6 . . ?
O3 C5AA C8BA 120.5(5) . . ?
O3 C5AA C6AA 119.2(5) . . ?
C6AA C5AA C8BA 120.2(5) . . ?
C5AA C6AA C0BA 118.0(5) . . ?
C7AA C6AA C5AA 117.6(5) . . ?
C7AA C6AA C0BA 124.4(5) . . ?
C5 C7AA H7AA 118.3 . . ?
C6AA C7AA C5 123.5(5) . . ?
C6AA C7AA H7AA 118.3 . . ?
C2AA C8AA H8AA 120.4 . . ?
C2AA C8AA C1 119.2(5) . . ?
C1 C8AA H8AA 120.4 . . ?
C7 C9AA C5 122.3(4) . . ?
C8BA C9AA C5 118.0(5) . . ?
C8BA C9AA C7 119.7(5) . . ?
C6AA C0BA H0BA 109.5 . . ?
C6AA C0BA H0BB 109.5 . . ?
C6AA C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
C1AA N1 H1A 120.0 . . ?
C1AA N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C5BA C1 C8AA 117.9(5) . . ?
N2 C1 C5BA 121.6(5) . . ?
N2 C1 C8AA 120.5(5) . . ?
C9BA C3 C1AA 120.3(6) . . ?
C9BA C3 H3 119.9 . . ?
C1AA C3 H3 119.9 . . ?
C7 O2 Cu1 126.8(3) . . ?
C5 O1 Cu1 127.5(3) . . ?
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 N4 1.949(4) . ?
Cu1 N3 1.956(4) . ?
Cu1 O2 1.897(4) . ?
Cu1 O1 1.935(3) . ?
Cl2 O7 1.398(5) . ?
Cl2 O5 1.379(5) . ?
Cl2 O6 1.390(8) . ?
Cl2 O4 1.328(7) . ?
C5 C7AA 1.457(7) . ?
C5 C9AA 1.436(7) . ?
C5 O1 1.258(6) . ?
N4 C1BA 1.358(6) . ?
N4 C2AA 1.346(6) . ?
C7 C3BA 1.410(7) . ?
C7 C9AA 1.418(7) . ?
C7 O2 1.304(5) . ?
N3 C9BA 1.350(7) . ?
N3 C3AA 1.352(6) . ?
O3 C5AA 1.245(6) . ?
C1BA H1BA 0.9300 . ?
C1BA C5BA 1.362(7) . ?
C3BA H3BA 0.9300 . ?
C3BA C6BA 1.362(7) . ?
C4BA H4BA 0.9300 . ?
C4BA C6BA 1.396(7) . ?
C4BA C8BA 1.380(7) . ?
C5BA H5BA 0.9300 . ?
C5BA C1 1.387(7) . ?
C6BA H6BA 0.9300 . ?
C7BA H7BA 0.9300 . ?
C7BA C1AA 1.385(8) . ?
C7BA C3AA 1.355(7) . ?
C8BA C5AA 1.477(7) . ?
C8BA C9AA 1.417(7) . ?
C9BA H9BA 0.9300 . ?
C9BA C3 1.345(8) . ?
C1AA N1 1.342(7) . ?
C1AA C3 1.405(8) . ?
C2AA C3AA 1.492(7) . ?
C2AA C8AA 1.368(7) . ?
N2 H2A 0.8615 . ?
N2 H2B 0.8615 . ?
N2 C1 1.364(6) . ?
C5AA C6AA 1.466(8) . ?
C6AA C7AA 1.349(7) . ?
C6AA C0BA 1.489(7) . ?
C7AA H7AA 0.9300 . ?
C8AA H8AA 0.9300 . ?
C8AA C1 1.397(7) . ?
C0BA H0BA 0.9600 . ?
C0BA H0BB 0.9600 . ?
C0BA H0BC 0.9600 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C3 H3 0.9300 . ?
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
Cu1 N4 C1BA C5BA 171.9(4) . . . . ?
Cu1 N4 C2AA C3AA 6.9(6) . . . . ?
Cu1 N4 C2AA C8AA -173.1(4) . . . . ?
Cu1 N3 C9BA C3 172.9(5) . . . . ?
Cu1 N3 C3AA C7BA -174.7(4) . . . . ?
Cu1 N3 C3AA C2AA 2.7(6) . . . . ?
N4 Cu1 O2 C7 156.6(4) . . . . ?
N4 C1BA C5BA C1 0.0(8) . . . . ?
N4 C2AA C3AA N3 -6.2(7) . . . . ?
N4 C2AA C3AA C7BA 171.0(5) . . . . ?
N4 C2AA C8AA C1 1.0(8) . . . . ?
C7 C3BA C6BA C4BA -0.7(9) . . . . ?
N3 C9BA C3 C1AA -0.6(10) . . . . ?
O3 C5AA C6AA C7AA 174.8(5) . . . . ?
O3 C5AA C6AA C0BA -5.1(8) . . . . ?
C1BA N4 C2AA C3AA -178.3(4) . . . . ?
C1BA N4 C2AA C8AA 1.7(8) . . . . ?
C1BA C5BA C1 N2 -177.0(5) . . . . ?
C1BA C5BA C1 C8AA 2.7(8) . . . . ?
C3BA C7 C9AA C5 179.6(5) . . . . ?
C3BA C7 C9AA C8BA 0.0(8) . . . . ?
C3BA C7 O2 Cu1 -164.4(4) . . . . ?
C4BA C8BA C5AA O3 4.3(8) . . . . ?
C4BA C8BA C5AA C6AA -177.4(5) . . . . ?
C4BA C8BA C9AA C5 -178.4(5) . . . . ?
C4BA C8BA C9AA C7 1.2(8) . . . . ?
C6BA C4BA C8BA C5AA 178.6(5) . . . . ?
C6BA C4BA C8BA C9AA -2.2(9) . . . . ?
C7BA C1AA C3 C9BA 3.8(9) . . . . ?
C8BA C4BA C6BA C3BA 1.9(9) . . . . ?
C8BA C5AA C6AA C7AA -3.5(8) . . . . ?
C8BA C5AA C6AA C0BA 176.6(5) . . . . ?
C9BA N3 C3AA C7BA 0.4(8) . . . . ?
C9BA N3 C3AA C2AA 177.8(5) . . . . ?
C1AA C7BA C3AA N3 3.0(9) . . . . ?
C1AA C7BA C3AA C2AA -174.0(5) . . . . ?
C2AA N4 C1BA C5BA -2.3(8) . . . . ?
C2AA C8AA C1 C5BA -3.2(8) . . . . ?
C2AA C8AA C1 N2 176.5(5) . . . . ?
C3AA N3 C9BA C3 -1.6(9) . . . . ?
C3AA C7BA C1AA N1 174.5(6) . . . . ?
C3AA C7BA C1AA C3 -4.9(9) . . . . ?
C3AA C2AA C8AA C1 -178.9(5) . . . . ?
C5AA C8BA C9AA C5 0.8(8) . . . . ?
C5AA C8BA C9AA C7 -179.6(5) . . . . ?
C5AA C6AA C7AA C5 -0.6(8) . . . . ?
C7AA C5 C9AA C7 175.6(5) . . . . ?
C7AA C5 C9AA C8BA -4.9(8) . . . . ?
C7AA C5 O1 Cu1 173.8(3) . . . . ?
C8AA C2AA C3AA N3 173.8(5) . . . . ?
C8AA C2AA C3AA C7BA -9.0(9) . . . . ?
C9AA C5 C7AA C6AA 5.0(8) . . . . ?
C9AA C5 O1 Cu1 -6.1(8) . . . . ?
C9AA C7 C3BA C6BA -0.3(8) . . . . ?
C9AA C7 O2 Cu1 15.7(7) . . . . ?
C9AA C8BA C5AA O3 -174.9(5) . . . . ?
C9AA C8BA C5AA C6AA 3.4(8) . . . . ?
C0BA C6AA C7AA C5 179.3(5) . . . . ?
N1 C1AA C3 C9BA -175.7(6) . . . . ?
O2 C7 C3BA C6BA 179.8(5) . . . . ?
O2 C7 C9AA C5 -0.5(8) . . . . ?
O2 C7 C9AA C8BA 179.9(5) . . . . ?
O1 Cu1 O2 C7 -19.4(4) . . . . ?
O1 C5 C7AA C6AA -175.0(5) . . . . ?
O1 C5 C9AA C7 -4.5(8) . . . . ?
O1 C5 C9AA C8BA 175.1(5) . . . . ?
