#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/27/8102755.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_8102755
loop_
_publ_author_name
'Yun-Fei Kuang'
'Chang-Hong Li'
'Wei Li'
'Ying-Qun Yang'
_publ_section_title
;
 Crystal structure of
 aquachloro(1,10-phenanthroline-k2N,N')-(4-acetylaminobenzoato-kO)copper(II)
 sesquihydrate, Cu(H2O)(C12H8N2)(C9H8O3N)Cl · 1.5H2O, at 113 K
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              431
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C21 H21 Cl Cu N3 O5.5'
_chemical_formula_weight         502.40
_chemical_name_systematic
; 
aqua(1,10-phenanthroline-k2N, N')-(4-
acetylaminobenzoato-kO)-chloride copper(II) dihydrate, 
Cu(H2O)(C12H8N2)( C9H8O3N)Cl?2H2O
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.107(3)
_cell_angle_beta                 102.494(6)
_cell_angle_gamma                106.571(7)
_cell_formula_units_Z            2
_cell_length_a                   8.605(4)
_cell_length_b                   8.865(4)
_cell_length_c                   15.136(6)
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     1050.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7914
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                2928
_reflns_number_total             3687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3050.cff
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1050.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H21 Cl Cu N3 O5.50'
_cod_database_code               8102755
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46209(3) 0.39738(3) 0.272951(19) 0.01401(10) Uani 1 1 d . . .
Cl1 Cl 0.58849(8) 0.20365(7) 0.19589(4) 0.02179(16) Uani 1 1 d . . .
O1 O 0.50939(19) 0.35028(18) 0.39605(10) 0.0172(4) Uani 1 1 d . . .
O2 O 0.25159(19) 0.2005(2) 0.39712(11) 0.0255(5) Uani 1 1 d . . .
O3 O 0.9325(2) 0.32596(19) 0.84584(11) 0.0236(4) Uani 1 1 d . . .
N1 N 0.6853(3) 0.1195(2) 0.77442(13) 0.0177(5) Uani 1 1 d D . .
H1 H 0.615(2) 0.0252(18) 0.7786(15) 0.021 Uiso 1 1 d D . .
N2 N 0.4254(2) 0.4975(2) 0.16288(12) 0.0147(5) Uani 1 1 d . . .
N3 N 0.6773(2) 0.5837(2) 0.31511(12) 0.0138(5) Uani 1 1 d . . .
C1 C 0.4083(3) 0.2627(3) 0.43248(16) 0.0167(6) Uani 1 1 d . . .
C2 C 0.4842(3) 0.2315(3) 0.52376(15) 0.0157(5) Uani 1 1 d . . .
C3 C 0.3936(3) 0.1034(3) 0.55483(16) 0.0178(6) Uani 1 1 d . . .
H3 H 0.2824 0.0391 0.5188 0.021 Uiso 1 1 calc R . .
C4 C 0.4623(3) 0.0685(3) 0.63668(16) 0.0180(6) Uani 1 1 d . . .
H4 H 0.3995 -0.0210 0.6558 0.022 Uiso 1 1 calc R . .
C5 C 0.6239(3) 0.1638(3) 0.69179(15) 0.0161(6) Uani 1 1 d . . .
C6 C 0.7150(3) 0.2946(3) 0.66192(16) 0.0183(6) Uani 1 1 d . . .
H6 H 0.8246 0.3615 0.6989 0.022 Uiso 1 1 calc R . .
C7 C 0.6452(3) 0.3258(3) 0.57878(15) 0.0176(6) Uani 1 1 d . . .
H7 H 0.7086 0.4138 0.5586 0.021 Uiso 1 1 calc R . .
C8 C 0.8279(3) 0.1978(3) 0.84511(16) 0.0186(6) Uani 1 1 d . . .
C9 C 0.8507(3) 0.1151(3) 0.92353(16) 0.0245(6) Uani 1 1 d . . .
H9A H 0.9515 0.0829 0.9278 0.037 Uiso 1 1 calc R . .
H9B H 0.7516 0.0188 0.9121 0.037 Uiso 1 1 calc R . .
H9C H 0.8640 0.1895 0.9820 0.037 Uiso 1 1 calc R . .
C10 C 0.2983(3) 0.4488(3) 0.08591(16) 0.0197(6) Uani 1 1 d . . .
H10 H 0.2071 0.3531 0.0788 0.024 Uiso 1 1 calc R . .
C11 C 0.2928(3) 0.5315(3) 0.01523(17) 0.0267(7) Uani 1 1 d . . .
H11 H 0.1997 0.4919 -0.0390 0.032 Uiso 1 1 calc R . .
C12 C 0.4217(3) 0.6697(3) 0.02420(17) 0.0249(6) Uani 1 1 d . . .
H12 H 0.4182 0.7279 -0.0233 0.030 Uiso 1 1 calc R . .
C13 C 0.5608(3) 0.7259(3) 0.10461(17) 0.0205(6) Uani 1 1 d . . .
C14 C 0.7046(3) 0.8679(3) 0.12189(19) 0.0273(7) Uani 1 1 d . . .
H14 H 0.7091 0.9323 0.0774 0.033 Uiso 1 1 calc R . .
C15 C 0.8337(3) 0.9123(3) 0.19988(19) 0.0263(7) Uani 1 1 d . . .
H15 H 0.9273 1.0073 0.2094 0.032 Uiso 1 1 calc R . .
C16 C 0.8317(3) 0.8181(3) 0.26861(17) 0.0202(6) Uani 1 1 d . . .
C17 C 0.9617(3) 0.8566(3) 0.35209(18) 0.0280(7) Uani 1 1 d . . .
H17 H 1.0591 0.9496 0.3657 0.034 Uiso 1 1 calc R . .
C18 C 0.9457(3) 0.7590(3) 0.41275(18) 0.0281(7) Uani 1 1 d . . .
H18 H 1.0325 0.7837 0.4689 0.034 Uiso 1 1 calc R . .
C19 C 0.8020(3) 0.6228(3) 0.39281(17) 0.0210(6) Uani 1 1 d . . .
H19 H 0.7932 0.5559 0.4360 0.025 Uiso 1 1 calc R . .
C20 C 0.6930(3) 0.6803(3) 0.25445(16) 0.0152(5) Uani 1 1 d . . .
C21 C 0.5554(3) 0.6336(3) 0.17114(16) 0.0152(5) Uani 1 1 d . . .
O4 O 0.2238(2) 0.2561(2) 0.23630(11) 0.0198(4) Uani 1 1 d D . .
H4A H 0.150(2) 0.300(2) 0.2189(14) 0.024 Uiso 1 1 d D . .
H4B H 0.222(3) 0.223(3) 0.2863(10) 0.024 Uiso 1 1 d D . .
O5 O 0.0408(2) 0.6489(2) 0.83113(15) 0.0316(5) Uani 1 1 d D . .
H5A H 0.015(3) 0.5526(15) 0.8375(18) 0.038 Uiso 1 1 d D . .
H5B H 0.1357(19) 0.687(3) 0.8210(19) 0.038 Uiso 1 1 d D . .
O6 O 0.0694(5) 0.6935(6) 0.6087(2) 0.0465(12) Uani 0.50 1 d PD . .
H6A H 0.147(5) 0.691(6) 0.652(2) 0.056 Uiso 0.50 1 d PD . .
H6B H 0.006(5) 0.746(6) 0.621(3) 0.056 Uiso 0.50 1 d PD . .
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'
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'
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'
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 O4 93.50(7) . . ?
O1 Cu1 N3 89.50(7) . . ?
O4 Cu1 N3 165.59(7) . . ?
O1 Cu1 N2 166.98(7) . . ?
O4 Cu1 N2 92.34(7) . . ?
N3 Cu1 N2 82.06(7) . . ?
O1 Cu1 Cl1 96.82(6) . . ?
O4 Cu1 Cl1 99.35(6) . . ?
N3 Cu1 Cl1 94.27(7) . . ?
N2 Cu1 Cl1 93.69(6) . . ?
C1 O1 Cu1 128.53(15) . . ?
C8 N1 C5 129.7(2) . . ?
C8 N1 H1 118.6(14) . . ?
C5 N1 H1 111.7(14) . . ?
C10 N2 C21 117.5(2) . . ?
C10 N2 Cu1 129.96(16) . . ?
C21 N2 Cu1 112.49(14) . . ?
C19 N3 C20 118.0(2) . . ?
C19 N3 Cu1 128.75(16) . . ?
C20 N3 Cu1 113.27(14) . . ?
O2 C1 O1 124.8(2) . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 C2 116.8(2) . . ?
C7 C2 C3 118.2(2) . . ?
C7 C2 C1 121.9(2) . . ?
C3 C2 C1 119.9(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 N1 116.8(2) . . ?
C6 C5 N1 124.3(2) . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 121.4(2) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O3 C8 N1 123.7(2) . . ?
O3 C8 C9 121.5(2) . . ?
N1 C8 C9 114.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 122.9(2) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C21 C13 C12 116.4(2) . . ?
C21 C13 C14 118.5(2) . . ?
C12 C13 C14 125.1(2) . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C20 C16 C17 116.6(2) . . ?
C20 C16 C15 119.0(2) . . ?
C17 C16 C15 124.3(2) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N3 C19 C18 121.9(2) . . ?
N3 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
N3 C20 C16 123.9(2) . . ?
N3 C20 C21 116.2(2) . . ?
C16 C20 C21 119.9(2) . . ?
N2 C21 C13 123.8(2) . . ?
N2 C21 C20 116.0(2) . . ?
C13 C21 C20 120.2(2) . . ?
Cu1 O4 H4A 116.8(15) . . ?
Cu1 O4 H4B 98.7(15) . . ?
H4A O4 H4B 115.1(16) . . ?
H5A O5 H5B 116.2(16) . . ?
H6A O6 H6B 119(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 O1 1.9561(17) . ?
Cu1 O4 1.9758(17) . ?
Cu1 N3 1.9936(19) . ?
Cu1 N2 2.0154(19) . ?
Cu1 Cl1 2.5442(9) . ?
O1 C1 1.273(3) . ?
O2 C1 1.257(3) . ?
O3 C8 1.229(3) . ?
N1 C8 1.357(3) . ?
N1 C5 1.410(3) . ?
N1 H1 0.902(10) . ?
N2 C10 1.327(3) . ?
N2 C21 1.358(3) . ?
N3 C19 1.330(3) . ?
N3 C20 1.353(3) . ?
C1 C2 1.499(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.497(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(3) . ?
C12 H12 0.9500 . ?
C13 C21 1.395(3) . ?
C13 C14 1.432(3) . ?
C14 C15 1.349(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.433(3) . ?
C15 H15 0.9500 . ?
C16 C20 1.392(3) . ?
C16 C17 1.413(3) . ?
C17 C18 1.359(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.440(3) . ?
O4 H4A 0.852(9) . ?
O4 H4B 0.853(9) . ?
O5 H5A 0.845(9) . ?
O5 H5B 0.847(9) . ?
O6 H6A 0.835(10) . ?
O6 H6B 0.840(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl1 0.902(10) 2.417(11) 3.313(2) 172(2) 2_656
O4 H4A O5 0.852(9) 1.862(10) 2.701(2) 168(2) 2_566
O6 H6B O2 0.840(10) 2.37(2) 3.150(4) 155(5) 2_566
O5 H5A O3 0.845(9) 1.965(9) 2.808(3) 174(2) 1_455
O5 H5B Cl1 0.847(9) 2.380(10) 3.226(2) 176(2) 2_666
O6 H6A Cl1 0.835(10) 2.68(2) 3.477(4) 160(5) 2_666
O4 H4B O2 0.853(9) 1.695(11) 2.534(2) 167(2) .
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
O4 Cu1 O1 C1 -2.6(2) . . . . ?
N3 Cu1 O1 C1 163.3(2) . . . . ?
N2 Cu1 O1 C1 113.9(3) . . . . ?
Cl1 Cu1 O1 C1 -102.5(2) . . . . ?
O1 Cu1 N2 C10 -131.7(3) . . . . ?
O4 Cu1 N2 C10 -15.1(2) . . . . ?
N3 Cu1 N2 C10 178.2(2) . . . . ?
Cl1 Cu1 N2 C10 84.4(2) . . . . ?
O1 Cu1 N2 C21 49.6(4) . . . . ?
O4 Cu1 N2 C21 166.26(17) . . . . ?
N3 Cu1 N2 C21 -0.41(16) . . . . ?
Cl1 Cu1 N2 C21 -94.20(16) . . . . ?
O1 Cu1 N3 C19 10.2(2) . . . . ?
O4 Cu1 N3 C19 112.4(3) . . . . ?
N2 Cu1 N3 C19 -179.7(2) . . . . ?
Cl1 Cu1 N3 C19 -86.6(2) . . . . ?
O1 Cu1 N3 C20 -169.70(17) . . . . ?
O4 Cu1 N3 C20 -67.5(4) . . . . ?
N2 Cu1 N3 C20 0.36(17) . . . . ?
Cl1 Cu1 N3 C20 93.50(16) . . . . ?
Cu1 O1 C1 O2 -6.7(4) . . . . ?
Cu1 O1 C1 C2 172.65(14) . . . . ?
O2 C1 C2 C7 -163.4(2) . . . . ?
O1 C1 C2 C7 17.2(3) . . . . ?
O2 C1 C2 C3 17.6(3) . . . . ?
O1 C1 C2 C3 -161.8(2) . . . . ?
C7 C2 C3 C4 -1.4(4) . . . . ?
C1 C2 C3 C4 177.7(2) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 N1 -179.7(2) . . . . ?
C8 N1 C5 C4 -172.4(2) . . . . ?
C8 N1 C5 C6 8.4(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
N1 C5 C6 C7 178.5(2) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?
C1 C2 C7 C6 -179.0(2) . . . . ?
C5 N1 C8 O3 -1.8(4) . . . . ?
C5 N1 C8 C9 178.8(2) . . . . ?
C21 N2 C10 C11 -0.7(4) . . . . ?
Cu1 N2 C10 C11 -179.26(19) . . . . ?
N2 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C21 -0.3(4) . . . . ?
C11 C12 C13 C14 179.3(3) . . . . ?
C21 C13 C14 C15 0.6(4) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C20 -0.8(4) . . . . ?
C14 C15 C16 C17 -179.9(2) . . . . ?
C20 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C17 C18 179.4(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C20 N3 C19 C18 0.2(4) . . . . ?
Cu1 N3 C19 C18 -179.63(19) . . . . ?
C17 C18 C19 N3 -0.1(4) . . . . ?
C19 N3 C20 C16 -0.1(4) . . . . ?
Cu1 N3 C20 C16 179.81(19) . . . . ?
C19 N3 C20 C21 179.8(2) . . . . ?
Cu1 N3 C20 C21 -0.3(3) . . . . ?
C17 C16 C20 N3 -0.2(4) . . . . ?
C15 C16 C20 N3 -179.3(2) . . . . ?
C17 C16 C20 C21 179.9(2) . . . . ?
C15 C16 C20 C21 0.7(4) . . . . ?
C10 N2 C21 C13 1.4(4) . . . . ?
Cu1 N2 C21 C13 -179.8(2) . . . . ?
C10 N2 C21 C20 -178.4(2) . . . . ?
Cu1 N2 C21 C20 0.4(3) . . . . ?
C12 C13 C21 N2 -0.9(4) . . . . ?
C14 C13 C21 N2 179.5(2) . . . . ?
C12 C13 C21 C20 178.9(2) . . . . ?
C14 C13 C21 C20 -0.7(4) . . . . ?
N3 C20 C21 N2 -0.1(3) . . . . ?
C16 C20 C21 N2 179.8(2) . . . . ?
N3 C20 C21 C13 -179.9(2) . . . . ?
C16 C20 C21 C13 0.0(4) . . . . ?
