#------------------------------------------------------------------------------
#$Date: 2021-05-04 04:50:12 +0300 (Tue, 04 May 2021) $
#$Revision: 264826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707310.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_7707310
loop_
_publ_author_name
'., Richa'
'Kushwaha , Namrata'
'Negi, Sheetal'
'Kumar, Ajay'
'Zangrando, Ennio'
'Kataria, Ramesh'
'Saini, Vikram'
_publ_section_title
;
 Synthesis, characterization and utility of a series of novel copper(II)
 complexes as an excellent surface disinfectant against nosocomial
 infections
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT00199J
_journal_year                    2021
_chemical_formula_moiety         'C21 H18 Cl Cu N3 O4'
_chemical_formula_sum            'C21 H18 Cl Cu N3 O4'
_chemical_formula_weight         475.37
_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
_audit_creation_date             2020-12-25
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.591(2)
_cell_angle_beta                 98.741(2)
_cell_angle_gamma                115.625(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1761(3)
_cell_length_b                   9.2338(3)
_cell_length_c                   14.1378(4)
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2670
_cell_measurement_theta_min      3.2580
_cell_volume                     1030.62(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -33.00   0.50   23.90    --   -9.95 -45.00-108.00   50
  2  ω    -24.00  52.00   0.50   23.90    --   -9.95  45.00  42.00  152
  3  ω    -41.00 -15.00   0.50   23.90    --   10.22 -45.00-108.00   52
  4  ω     31.00  56.00   0.50   23.90    --   10.22  45.00  42.00   50
  5  ω    -55.00 -10.00   0.50   23.90    --   -9.95 125.00 -90.00   90
  6  ω    -58.00  -8.00   0.50   23.90    --   -9.95 125.00   0.00  100
  7  ω    -54.00  11.00   0.50   23.90    --   10.22 -38.00 120.00  130
  8  ω    -14.00  74.00   0.50   23.90    --   10.22  77.00-120.00  176
  9  ω     34.00  59.00   0.50   23.90    --   10.22-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0798246000
_diffrn_orient_matrix_UB_12      -0.0366496000
_diffrn_orient_matrix_UB_13      -0.0336157000
_diffrn_orient_matrix_UB_21      0.0381577000
_diffrn_orient_matrix_UB_22      0.0101989000
_diffrn_orient_matrix_UB_23      -0.0401351000
_diffrn_orient_matrix_UB_31      -0.0044929000
_diffrn_orient_matrix_UB_32      -0.0796269000
_diffrn_orient_matrix_UB_33      -0.0048605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8168
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.820
_diffrn_reflns_theta_min         3.270
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0359
_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)+(0.0438P)²+0.5211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3396
_reflns_number_total             3863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00199j2.cif
_cod_data_source_block           Complex-5b
_cod_original_cell_volume        1030.62(6)
_cod_database_code               7707310
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Cu C H N O Cl'
_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   0.792
_shelx_estimated_absorpt_t_min   0.750
_diffrn_oxdiff_ac3_digest_frames
;
01d27877369b9272b0178a1839aa727239000254e6b
;
_diffrn_oxdiff_ac3_digest_hkl
;
01d8d57704021a368b5103a3d391d95db086cc
;
_reflns_odcompleteness_completeness 88.55
_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 Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C21(H21), C9(H9), C3(H3), C20(H20), C4(H4), C7(H7),
 C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.677
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 0.25981(3) 0.59255(3) 0.44836(2) 0.04261(12) Uani 1 1 d . . . . .
Cl1 Cl -0.05394(14) 0.19297(12) -0.05156(6) 0.0813(3) Uani 1 1 d . . . . .
O1 O 0.2418(2) 0.4832(2) 0.55184(13) 0.0475(4) Uani 1 1 d . . . . .
O3 O 0.6794(2) 1.1070(2) 0.32207(13) 0.0496(4) Uani 1 1 d . . . . .
O2 O 0.2928(2) 0.6991(2) 0.34668(14) 0.0566(5) Uani 1 1 d . . . . .
N2 N 0.4893(2) 0.7223(2) 0.52260(14) 0.0394(4) Uani 1 1 d . . . . .
O4 O 0.8357(2) 1.1627(2) 0.46781(15) 0.0671(6) Uani 1 1 d . . . . .
N3 N 0.0166(2) 0.4409(2) 0.37579(14) 0.0433(5) Uani 1 1 d . . . . .
H3A H -0.024131 0.355764 0.402722 0.052 Uiso 1 1 calc R . . . .
H3B H -0.040763 0.496951 0.384115 0.052 Uiso 1 1 calc R . . . .
N1 N 0.5251(2) 0.6649(2) 0.60439(15) 0.0442(5) Uani 1 1 d . . . . .
C13 C 0.6107(3) 0.8483(3) 0.50498(18) 0.0389(5) Uani 1 1 d . . . . .
C1 C 0.3880(3) 0.5431(3) 0.61180(19) 0.0428(5) Uani 1 1 d . . . . .
C12 C 0.5775(3) 0.9086(3) 0.42002(17) 0.0362(5) Uani 1 1 d . . . . .
C16 C -0.0083(3) 0.3777(3) 0.27204(17) 0.0395(5) Uani 1 1 d . . . . .
C11 C 0.7055(3) 1.0614(3) 0.40940(19) 0.0439(6) Uani 1 1 d . . . . .
C8 C 0.4258(3) 0.8272(3) 0.34620(18) 0.0422(5) Uani 1 1 d . . . . .
C17 C -0.0482(3) 0.4541(3) 0.20404(19) 0.0467(6) Uani 1 1 d . . . . .
H17 H -0.063314 0.546262 0.225490 0.056 Uiso 1 1 calc R . . . .
C18 C -0.0658(4) 0.3955(3) 0.10481(19) 0.0502(6) Uani 1 1 d . . . . .
H18 H -0.095304 0.445978 0.059096 0.060 Uiso 1 1 calc R . . . .
C10 C 0.5360(3) 1.0204(3) 0.24887(19) 0.0483(6) Uani 1 1 d . . . . .
C2 C 0.3961(3) 0.4670(3) 0.6961(2) 0.0472(6) Uani 1 1 d . . . . .
C19 C -0.0397(3) 0.2622(3) 0.07391(19) 0.0503(6) Uani 1 1 d . . . . .
C14 C 0.7825(3) 0.9213(4) 0.5715(2) 0.0633(8) Uani 1 1 d . . . . .
H14A H 0.799601 1.011932 0.624078 0.095 Uiso 1 1 calc GR . . . .
H14B H 0.863801 0.961154 0.533974 0.095 Uiso 1 1 calc GR . . . .
H14C H 0.794150 0.837476 0.599078 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.0144(3) 0.2422(3) 0.2395(2) 0.0523(6) Uani 1 1 d . . . . .
H21 H 0.039923 0.189005 0.284763 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4117(3) 0.8869(3) 0.2598(2) 0.0523(7) Uani 1 1 d . . . . .
H9 H 0.312689 0.830206 0.210199 0.063 Uiso 1 1 calc R . . . .
C3 C 0.2582(4) 0.3239(3) 0.6978(2) 0.0555(7) Uani 1 1 d . . . . .
H3 H 0.163698 0.273521 0.644926 0.067 Uiso 1 1 calc R . . . .
C20 C -0.0004(4) 0.1841(4) 0.1403(2) 0.0603(7) Uani 1 1 d . . . . .
H20 H 0.016205 0.092934 0.118648 0.072 Uiso 1 1 calc R . . . .
C15 C 0.5438(4) 1.0927(4) 0.1625(2) 0.0716(9) Uani 1 1 d . . . . .
H15A H 0.567073 1.206560 0.183687 0.107 Uiso 1 1 calc GR . . . .
H15B H 0.438623 1.030738 0.113801 0.107 Uiso 1 1 calc GR . . . .
H15C H 0.630626 1.087692 0.134112 0.107 Uiso 1 1 calc GR . . . .
C4 C 0.2606(5) 0.2559(4) 0.7775(3) 0.0741(10) Uani 1 1 d . . . . .
H4 H 0.167822 0.160051 0.778482 0.089 Uiso 1 1 calc R . . . .
C7 C 0.5365(4) 0.5389(4) 0.7748(2) 0.0689(8) Uani 1 1 d . . . . .
H7 H 0.630465 0.634222 0.774356 0.083 Uiso 1 1 calc R . . . .
C5 C 0.4003(6) 0.3302(5) 0.8554(3) 0.0872(12) Uani 1 1 d . . . . .
H5 H 0.401109 0.285143 0.909455 0.105 Uiso 1 1 calc R . . . .
C6 C 0.5373(6) 0.4688(6) 0.8541(3) 0.0907(12) Uani 1 1 d . . . . .
H6 H 0.632009 0.516953 0.906725 0.109 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 0.0033 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
O1 Cu1 N2 83.31(7) . . ?
O1 Cu1 N3 92.30(7) . . ?
O2 Cu1 O1 175.59(8) . . ?
O2 Cu1 N2 93.50(8) . . ?
O2 Cu1 N3 90.79(8) . . ?
N2 Cu1 N3 175.29(8) . . ?
C1 O1 Cu1 109.37(14) . . ?
C10 O3 C11 123.37(18) . . ?
C8 O2 Cu1 126.45(17) . . ?
N1 N2 Cu1 112.28(13) . . ?
C13 N2 Cu1 129.15(17) . . ?
C13 N2 N1 118.53(19) . . ?
Cu1 N3 H3A 108.9 . . ?
Cu1 N3 H3B 108.9 . . ?
H3A N3 H3B 107.7 . . ?
C16 N3 Cu1 113.48(14) . . ?
C16 N3 H3A 108.9 . . ?
C16 N3 H3B 108.9 . . ?
C1 N1 N2 109.6(2) . . ?
N2 C13 C12 119.6(2) . . ?
N2 C13 C14 118.4(2) . . ?
C12 C13 C14 121.9(2) . . ?
O1 C1 N1 125.2(2) . . ?
O1 C1 C2 116.1(2) . . ?
N1 C1 C2 118.7(2) . . ?
C11 C12 C13 119.0(2) . . ?
C8 C12 C13 123.89(19) . . ?
C8 C12 C11 117.1(2) . . ?
C17 C16 N3 121.3(2) . . ?
C21 C16 N3 119.5(2) . . ?
C21 C16 C17 119.1(2) . . ?
O3 C11 C12 118.1(2) . . ?
O4 C11 O3 112.6(2) . . ?
O4 C11 C12 129.3(2) . . ?
O2 C8 C12 126.5(2) . . ?
O2 C8 C9 113.9(2) . . ?
C12 C8 C9 119.5(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
O3 C10 C15 112.2(2) . . ?
C9 C10 O3 119.7(2) . . ?
C9 C10 C15 128.1(3) . . ?
C3 C2 C1 119.4(3) . . ?
C7 C2 C1 121.5(2) . . ?
C7 C2 C3 119.0(3) . . ?
C18 C19 Cl1 119.4(2) . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 Cl1 119.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
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 O1 1.8994(16) . ?
Cu1 O2 1.8633(17) . ?
Cu1 N2 1.923(2) . ?
Cu1 N3 2.0289(19) . ?
Cl1 C19 1.747(3) . ?
O1 C1 1.297(3) . ?
O3 C11 1.389(3) . ?
O3 C10 1.357(3) . ?
O2 C8 1.283(3) . ?
N2 N1 1.403(3) . ?
N2 C13 1.310(3) . ?
O4 C11 1.209(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C16 1.429(3) . ?
N1 C1 1.309(3) . ?
C13 C12 1.451(3) . ?
C13 C14 1.497(3) . ?
C1 C2 1.489(3) . ?
C12 C11 1.443(3) . ?
C12 C8 1.409(3) . ?
C16 C17 1.377(3) . ?
C16 C21 1.373(4) . ?
C8 C9 1.431(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(4) . ?
C10 C9 1.321(3) . ?
C10 C15 1.483(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.384(4) . ?
C19 C20 1.371(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.379(4) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C20 H20 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(6) . ?
C6 H6 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 O1 C1 N1 2.7(3) . . . . ?
Cu1 O1 C1 C2 -178.50(17) . . . . ?
Cu1 O2 C8 C12 3.6(4) . . . . ?
Cu1 O2 C8 C9 -176.99(18) . . . . ?
Cu1 N2 N1 C1 -4.1(2) . . . . ?
Cu1 N2 C13 C12 1.4(3) . . . . ?
Cu1 N2 C13 C14 -176.0(2) . . . . ?
Cu1 N3 C16 C17 -95.5(2) . . . . ?
Cu1 N3 C16 C21 81.9(2) . . . . ?
Cl1 C19 C20 C21 178.5(2) . . . . ?
O1 C1 C2 C3 10.0(3) . . . . ?
O1 C1 C2 C7 -168.0(3) . . . . ?
O3 C10 C9 C8 -2.0(4) . . . . ?
O2 C8 C9 C10 178.2(3) . . . . ?
N2 Cu1 O1 C1 -3.79(16) . . . . ?
N2 Cu1 O2 C8 -7.8(2) . . . . ?
N2 N1 C1 O1 0.9(3) . . . . ?
N2 N1 C1 C2 -177.8(2) . . . . ?
N2 C13 C12 C11 171.2(2) . . . . ?
N2 C13 C12 C8 -8.4(4) . . . . ?
N3 Cu1 O1 C1 174.50(17) . . . . ?
N3 Cu1 O2 C8 174.2(2) . . . . ?
N3 C16 C17 C18 177.6(2) . . . . ?
N3 C16 C21 C20 -176.6(2) . . . . ?
N1 N2 C13 C12 179.10(19) . . . . ?
N1 N2 C13 C14 1.7(4) . . . . ?
N1 C1 C2 C3 -171.2(2) . . . . ?
N1 C1 C2 C7 10.9(4) . . . . ?
C13 N2 N1 C1 177.8(2) . . . . ?
C13 C12 C11 O3 172.5(2) . . . . ?
C13 C12 C11 O4 -9.6(4) . . . . ?
C13 C12 C8 O2 6.1(4) . . . . ?
C13 C12 C8 C9 -173.2(2) . . . . ?
C1 C2 C3 C4 -177.0(2) . . . . ?
C1 C2 C7 C6 177.2(3) . . . . ?
C12 C8 C9 C10 -2.4(4) . . . . ?
C16 C17 C18 C19 -1.5(4) . . . . ?
C16 C21 C20 C19 -0.7(4) . . . . ?
C11 O3 C10 C9 1.1(4) . . . . ?
C11 O3 C10 C15 -177.9(2) . . . . ?
C11 C12 C8 O2 -173.5(3) . . . . ?
C11 C12 C8 C9 7.2(4) . . . . ?
C8 C12 C11 O3 -7.8(3) . . . . ?
C8 C12 C11 O4 170.0(3) . . . . ?
C17 C16 C21 C20 0.8(4) . . . . ?
C17 C18 C19 Cl1 -177.4(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C10 O3 C11 O4 -174.3(3) . . . . ?
C10 O3 C11 C12 3.9(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C7 C6 C5 -0.3(6) . . . . ?
C14 C13 C12 C11 -11.5(4) . . . . ?
C14 C13 C12 C8 168.9(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
C3 C2 C7 C6 -0.7(5) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C15 C10 C9 C8 176.9(3) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
