#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:01:11 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717077.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_7717077
loop_
_publ_author_name
'Mikata, Yuji'
'Akedo, Miyu'
'Hamamoto, Erina'
'Yoshida, Shoko'
'Shoji, Sunao'
'Ohsedo, Yutaka'
'Matsuo, Takashi'
'Storr, Tim'
'Funahashi, Yasuhiro'
_publ_section_title
;
 Structural and electrochemical properties of mononuclear copper(II)
 complexes with pentadentate ethylenediamine-based ligands with
 pyridine/quinoline/isoquinoline/quinoxaline binding sites.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16716
_journal_page_last               16732
_journal_paper_doi               10.1039/d4dt02363c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C23 H28 Cl2 Cu N6 O8'
_chemical_formula_sum            'C23 H28 Cl2 Cu N6 O8'
_chemical_formula_weight         650.96
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.883(6)
_cell_angle_beta                 96.666(5)
_cell_angle_gamma                105.289(5)
_cell_formula_units_Z            2
_cell_length_a                   8.300(4)
_cell_length_b                   11.361(5)
_cell_length_c                   15.321(6)
_cell_measurement_reflns_used    3647
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.06
_cell_volume                     1376.9(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10754
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.062
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             670.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0763P)²+0.6875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5152
_reflns_number_total             6013
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt02363c2.cif
_cod_data_source_block           Me-TPEN-Cu(ClO4)2-220708
_cod_depositor_comments
'Adding full bibliography for 7717077--7717088.cif.'
_cod_original_cell_volume        1376.8(10)
_cod_database_code               7717077
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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 0.50220(4) 0.30754(3) 0.23957(2) 0.02663(12) Uani 1 1 d . . . . .
Cl1 Cl 0.33797(14) 0.71791(7) 0.13623(6) 0.0556(3) Uani 1 1 d . . . . .
Cl2 Cl 0.91443(9) 0.24351(7) 0.45561(5) 0.03804(18) Uani 1 1 d . . . . .
O1 O 0.4695(5) 0.7208(4) 0.2019(2) 0.1002(14) Uani 1 1 d . . . . .
O2 O 0.3400(6) 0.8309(3) 0.1081(3) 0.1138(16) Uani 1 1 d . . . . .
O3 O 0.3409(7) 0.6374(3) 0.0617(2) 0.133(2) Uani 1 1 d . . . . .
O4 O 0.1905(6) 0.6640(5) 0.1687(3) 0.1319(17) Uani 1 1 d . . . . .
O5 O 0.7487(3) 0.2557(2) 0.43654(15) 0.0470(6) Uani 1 1 d . . . . .
O6 O 1.0317(4) 0.3199(4) 0.4136(3) 0.0556(9) Uani 0.75 1 d . . P . .
O7 O 0.9570(5) 0.2583(4) 0.5493(2) 0.0625(10) Uani 0.75 1 d . . P . .
O8 O 0.8993(5) 0.1145(3) 0.4253(3) 0.0622(9) Uani 0.75 1 d . . P . .
O9 O 1.0081(13) 0.3872(9) 0.4888(9) 0.065(3) Uani 0.25 1 d . . P . .
O10 O 0.9831(12) 0.1818(11) 0.5127(8) 0.057(3) Uani 0.25 1 d . . P . .
O11 O 0.9809(13) 0.2435(14) 0.3701(7) 0.061(3) Uani 0.25 1 d . . P . .
N1 N 0.5811(3) 0.1819(2) 0.16855(15) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.7228(3) 0.4337(2) 0.22427(15) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.3331(3) 0.29188(19) 0.12311(15) 0.0298(5) Uani 1 1 d . . . . .
N4 N 0.4232(3) 0.16485(19) 0.31107(14) 0.0265(4) Uani 1 1 d . . . . .
N5 N 0.4760(3) 0.44627(19) 0.31619(15) 0.0271(5) Uani 1 1 d . . . . .
N6 N 0.0215(4) 0.0613(3) 0.1894(2) 0.0565(8) Uani 1 1 d . . . . .
C1 C 0.7356(4) 0.2525(3) 0.1331(2) 0.0376(7) Uani 1 1 d . . . . .
H1A H 0.701941 0.284550 0.077365 0.045 Uiso 1 1 calc R U . . .
H1B H 0.806660 0.197530 0.120238 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8354(4) 0.3583(3) 0.2007(2) 0.0361(6) Uani 1 1 d . . . . .
H2A H 0.879867 0.326172 0.254082 0.043 Uiso 1 1 calc R U . . .
H2B H 0.932099 0.409086 0.175696 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4434(4) 0.1167(3) 0.09830(19) 0.0383(7) Uani 1 1 d . . . . .
H3A H 0.376593 0.041362 0.119919 0.046 Uiso 1 1 calc R U . . .
H3B H 0.492714 0.091465 0.046744 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3273(4) 0.1929(3) 0.06902(18) 0.0324(6) Uani 1 1 d . . . . .
C5 C 0.2131(4) 0.1568(3) -0.0072(2) 0.0429(7) Uani 1 1 d . . . . .
H5 H 0.211491 0.086294 -0.044738 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1013(4) 0.2249(3) -0.0278(2) 0.0456(8) Uani 1 1 d . . . . .
H6 H 0.019020 0.200040 -0.078915 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1095(4) 0.3297(3) 0.0264(2) 0.0401(7) Uani 1 1 d . . . . .
H7 H 0.036157 0.379310 0.012350 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2273(3) 0.3596(3) 0.10108(19) 0.0327(6) Uani 1 1 d . . . . .
H8 H 0.233974 0.431256 0.138644 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6203(4) 0.0952(2) 0.23059(19) 0.0320(6) Uani 1 1 d . . . . .
H9A H 0.735613 0.129532 0.262897 0.038 Uiso 1 1 calc R U . . .
H9B H 0.615763 0.016430 0.197167 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4951(3) 0.0738(2) 0.29487(18) 0.0268(5) Uani 1 1 d . . . . .
C11 C 0.4624(4) -0.0307(3) 0.3385(2) 0.0376(6) Uani 1 1 d . . . . .
H11 H 0.511863 -0.094954 0.324989 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3556(4) -0.0396(3) 0.4028(2) 0.0429(7) Uani 1 1 d . . . . .
H12 H 0.333168 -0.109485 0.434847 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2828(4) 0.0535(3) 0.4194(2) 0.0375(6) Uani 1 1 d . . . . .
H13 H 0.209391 0.048616 0.462979 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3172(3) 0.1537(2) 0.37233(18) 0.0312(6) Uani 1 1 d . . . . .
H14 H 0.264766 0.217116 0.383250 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7757(3) 0.5052(2) 0.31189(19) 0.0312(6) Uani 1 1 d . . . . .
H15A H 0.861116 0.583157 0.307322 0.037 Uiso 1 1 calc R U . . .
H15B H 0.826590 0.458140 0.353817 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6230(3) 0.5315(2) 0.34470(18) 0.0278(5) Uani 1 1 d . . . . .
C17 C 0.6291(4) 0.6339(3) 0.40100(19) 0.0329(6) Uani 1 1 d . . . . .
H17 H 0.733024 0.694243 0.420200 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4805(4) 0.6467(3) 0.4289(2) 0.0381(7) Uani 1 1 d . . . . .
H18 H 0.482730 0.714896 0.468876 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3307(4) 0.5605(3) 0.3985(2) 0.0361(6) Uani 1 1 d . . . . .
H19 H 0.227866 0.568897 0.415982 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3332(3) 0.4613(2) 0.34169(19) 0.0318(6) Uani 1 1 d . . . . .
H20 H 0.229821 0.401618 0.320007 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7011(4) 0.5158(3) 0.1552(2) 0.0363(6) Uani 1 1 d . . . . .
H21A H 0.660278 0.466920 0.097839 0.044 Uiso 1 1 calc R U . . .
H21B H 0.809679 0.575125 0.152249 0.044 Uiso 1 1 calc R U . . .
H21C H 0.619176 0.559723 0.169737 0.044 Uiso 1 1 calc R U . . .
C22 C -0.0181(4) -0.0184(3) 0.2273(2) 0.0472(8) Uani 1 1 d . . . . .
C23 C -0.0754(6) -0.1224(4) 0.2745(3) 0.0714(12) Uani 1 1 d . . . . .
H23A H -0.003888 -0.177828 0.268322 0.086 Uiso 1 1 calc R U . . .
H23B H -0.192364 -0.165641 0.250439 0.086 Uiso 1 1 calc R U . . .
H23C H -0.069278 -0.094940 0.337144 0.086 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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
N5 Cu1 N1 168.05(9) . . ?
N5 Cu1 N4 101.81(9) . . ?
N1 Cu1 N4 82.33(9) . . ?
N5 Cu1 N2 82.03(9) . . ?
N1 Cu1 N2 87.50(9) . . ?
N4 Cu1 N2 138.80(9) . . ?
N5 Cu1 N3 106.00(9) . . ?
N1 Cu1 N3 82.57(9) . . ?
N4 Cu1 N3 110.84(9) . . ?
N2 Cu1 N3 107.20(9) . . ?
O2 Cl1 O4 112.4(3) . . ?
O2 Cl1 O1 114.0(2) . . ?
O4 Cl1 O1 106.6(3) . . ?
O2 Cl1 O3 108.2(2) . . ?
O4 Cl1 O3 105.1(3) . . ?
O1 Cl1 O3 110.2(3) . . ?
O10 Cl2 O6 112.7(5) . . ?
O10 Cl2 O5 132.7(5) . . ?
O6 Cl2 O5 114.18(19) . . ?
O10 Cl2 O7 46.3(6) . . ?
O6 Cl2 O7 113.2(2) . . ?
O5 Cl2 O7 107.4(2) . . ?
O10 Cl2 O8 64.1(6) . . ?
O6 Cl2 O8 109.7(2) . . ?
O5 Cl2 O8 104.56(19) . . ?
O7 Cl2 O8 107.3(3) . . ?
O10 Cl2 O11 112.8(7) . . ?
O6 Cl2 O11 41.7(5) . . ?
O5 Cl2 O11 105.9(4) . . ?
O7 Cl2 O11 145.3(4) . . ?
O8 Cl2 O11 73.1(6) . . ?
O10 Cl2 O9 104.6(7) . . ?
O6 Cl2 O9 54.8(5) . . ?
O5 Cl2 O9 97.3(4) . . ?
O7 Cl2 O9 70.4(5) . . ?
O8 Cl2 O9 157.5(4) . . ?
O11 Cl2 O9 95.9(7) . . ?
O11 O6 Cl2 74.7(7) . . ?
O11 O6 O9 144.7(8) . . ?
Cl2 O6 O9 71.9(5) . . ?
O10 O7 Cl2 62.0(5) . . ?
O10 O7 O9 108.1(7) . . ?
Cl2 O7 O9 60.2(4) . . ?
Cl2 O8 O10 53.1(4) . . ?
Cl2 O8 O11 53.5(4) . . ?
O10 O8 O11 91.6(6) . . ?
O6 O9 Cl2 53.3(4) . . ?
O6 O9 O7 94.2(6) . . ?
Cl2 O9 O7 49.4(3) . . ?
O7 O10 Cl2 71.7(6) . . ?
O7 O10 O8 129.5(8) . . ?
Cl2 O10 O8 62.8(5) . . ?
O6 O11 Cl2 63.7(6) . . ?
O6 O11 O8 111.2(8) . . ?
Cl2 O11 O8 53.3(4) . . ?
C3 N1 C9 110.2(2) . . ?
C3 N1 C1 112.9(2) . . ?
C9 N1 C1 111.9(2) . . ?
C3 N1 Cu1 108.67(17) . . ?
C9 N1 Cu1 106.74(16) . . ?
C1 N1 Cu1 106.02(16) . . ?
C15 N2 C2 114.3(2) . . ?
C15 N2 C21 110.2(2) . . ?
C2 N2 C21 111.0(2) . . ?
C15 N2 Cu1 103.43(16) . . ?
C2 N2 Cu1 104.30(16) . . ?
C21 N2 Cu1 113.40(18) . . ?
C4 N3 C8 118.7(2) . . ?
C4 N3 Cu1 111.60(18) . . ?
C8 N3 Cu1 129.44(19) . . ?
C10 N4 C14 118.7(2) . . ?
C10 N4 Cu1 112.54(17) . . ?
C14 N4 Cu1 128.67(18) . . ?
C20 N5 C16 119.5(2) . . ?
C20 N5 Cu1 127.36(18) . . ?
C16 N5 Cu1 113.12(17) . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 108.8(2) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 113.2(2) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N3 C4 C5 122.0(3) . . ?
N3 C4 C3 116.9(2) . . ?
C5 C4 C3 121.0(2) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
N3 C8 C7 122.8(3) . . ?
N3 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N1 C9 C10 109.6(2) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N4 C10 C11 122.0(2) . . ?
N4 C10 C9 116.2(2) . . ?
C11 C10 C9 121.7(2) . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N4 C14 C13 122.0(3) . . ?
N4 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N2 C15 C16 108.7(2) . . ?
N2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N5 C16 C17 121.0(2) . . ?
N5 C16 C15 115.0(2) . . ?
C17 C16 C15 124.0(2) . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 118.4(3) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N5 C20 C19 122.4(3) . . ?
N5 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 177.9(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Cu1 N5 1.975(2) . ?
Cu1 N1 2.025(2) . ?
Cu1 N4 2.026(2) . ?
Cu1 N2 2.055(2) . ?
Cu1 N3 2.105(2) . ?
Cl1 O2 1.378(3) . ?
Cl1 O4 1.381(5) . ?
Cl1 O1 1.388(3) . ?
Cl1 O3 1.420(3) . ?
Cl2 O10 1.326(8) . ?
Cl2 O6 1.375(3) . ?
Cl2 O5 1.418(2) . ?
Cl2 O7 1.425(3) . ?
Cl2 O8 1.476(3) . ?
Cl2 O11 1.480(10) . ?
Cl2 O9 1.630(10) . ?
O6 O11 1.019(12) . ?
O6 O9 1.402(12) . ?
O7 O10 1.085(13) . ?
O7 O9 1.769(13) . ?
O8 O10 1.492(14) . ?
O8 O11 1.761(14) . ?
N1 C3 1.474(4) . ?
N1 C9 1.484(3) . ?
N1 C1 1.504(4) . ?
N2 C15 1.477(4) . ?
N2 C2 1.482(3) . ?
N2 C21 1.484(4) . ?
N3 C4 1.338(3) . ?
N3 C8 1.341(3) . ?
N4 C10 1.347(3) . ?
N4 C14 1.349(3) . ?
N5 C20 1.338(3) . ?
N5 C16 1.347(3) . ?
N6 C22 1.106(5) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.379(4) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.498(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.382(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.509(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.386(4) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.430(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O10 Cl2 O6 O11 99.3(10) . . . . ?
O5 Cl2 O6 O11 -87.0(7) . . . . ?
O7 Cl2 O6 O11 149.8(7) . . . . ?
O8 Cl2 O6 O11 30.0(7) . . . . ?
O9 Cl2 O6 O11 -168.5(9) . . . . ?
O10 Cl2 O6 O9 -92.2(9) . . . . ?
O5 Cl2 O6 O9 81.5(5) . . . . ?
O7 Cl2 O6 O9 -41.7(6) . . . . ?
O8 Cl2 O6 O9 -161.5(5) . . . . ?
O11 Cl2 O6 O9 168.5(9) . . . . ?
O6 Cl2 O7 O10 -99.9(7) . . . . ?
O5 Cl2 O7 O10 133.2(6) . . . . ?
O8 Cl2 O7 O10 21.2(7) . . . . ?
O11 Cl2 O7 O10 -64.0(13) . . . . ?
O9 Cl2 O7 O10 -135.2(8) . . . . ?
O10 Cl2 O7 O9 135.2(8) . . . . ?
O6 Cl2 O7 O9 35.2(5) . . . . ?
O5 Cl2 O7 O9 -91.7(4) . . . . ?
O8 Cl2 O7 O9 156.4(4) . . . . ?
O11 Cl2 O7 O9 71.1(12) . . . . ?
O6 Cl2 O8 O10 106.4(5) . . . . ?
O5 Cl2 O8 O10 -130.7(5) . . . . ?
O7 Cl2 O8 O10 -16.9(5) . . . . ?
O11 Cl2 O8 O10 126.7(7) . . . . ?
O9 Cl2 O8 O10 63.7(14) . . . . ?
O10 Cl2 O8 O11 -126.7(7) . . . . ?
O6 Cl2 O8 O11 -20.3(4) . . . . ?
O5 Cl2 O8 O11 102.5(4) . . . . ?
O7 Cl2 O8 O11 -143.6(4) . . . . ?
O9 Cl2 O8 O11 -63.0(14) . . . . ?
O11 O6 O9 Cl2 19.4(16) . . . . ?
O11 O6 O9 O7 49.0(17) . . . . ?
Cl2 O6 O9 O7 29.6(3) . . . . ?
O10 Cl2 O9 O6 107.8(6) . . . . ?
O5 Cl2 O9 O6 -114.5(3) . . . . ?
O7 Cl2 O9 O6 139.6(5) . . . . ?
O8 Cl2 O9 O6 51.4(14) . . . . ?
O11 Cl2 O9 O6 -7.6(6) . . . . ?
O10 Cl2 O9 O7 -31.8(6) . . . . ?
O6 Cl2 O9 O7 -139.6(5) . . . . ?
O5 Cl2 O9 O7 105.9(3) . . . . ?
O8 Cl2 O9 O7 -88.2(13) . . . . ?
O11 Cl2 O9 O7 -147.2(5) . . . . ?
O10 O7 O9 O6 9.5(8) . . . . ?
Cl2 O7 O9 O6 -31.4(4) . . . . ?
O10 O7 O9 Cl2 40.9(6) . . . . ?
O9 O7 O10 Cl2 -40.1(6) . . . . ?
Cl2 O7 O10 O8 -26.3(8) . . . . ?
O9 O7 O10 O8 -66.4(11) . . . . ?
O6 Cl2 O10 O7 100.9(6) . . . . ?
O5 Cl2 O10 O7 -71.3(9) . . . . ?
O8 Cl2 O10 O7 -157.4(7) . . . . ?
O11 Cl2 O10 O7 146.3(7) . . . . ?
O9 Cl2 O10 O7 43.4(7) . . . . ?
O6 Cl2 O10 O8 -101.7(4) . . . . ?
O5 Cl2 O10 O8 86.1(7) . . . . ?
O7 Cl2 O10 O8 157.4(7) . . . . ?
O11 Cl2 O10 O8 -56.3(7) . . . . ?
O9 Cl2 O10 O8 -159.2(5) . . . . ?
Cl2 O8 O10 O7 28.2(8) . . . . ?
O11 O8 O10 O7 68.4(11) . . . . ?
O11 O8 O10 Cl2 40.2(5) . . . . ?
O9 O6 O11 Cl2 -19.1(15) . . . . ?
Cl2 O6 O11 O8 -25.0(5) . . . . ?
O9 O6 O11 O8 -44.1(18) . . . . ?
O10 Cl2 O11 O6 -99.1(9) . . . . ?
O5 Cl2 O11 O6 108.7(5) . . . . ?
O7 Cl2 O11 O6 -54.3(13) . . . . ?
O8 Cl2 O11 O6 -150.5(7) . . . . ?
O9 Cl2 O11 O6 9.4(7) . . . . ?
O10 Cl2 O11 O8 51.5(7) . . . . ?
O6 Cl2 O11 O8 150.5(7) . . . . ?
O5 Cl2 O11 O8 -100.8(3) . . . . ?
O7 Cl2 O11 O8 96.3(9) . . . . ?
O9 Cl2 O11 O8 160.0(4) . . . . ?
Cl2 O8 O11 O6 28.2(6) . . . . ?
O10 O8 O11 O6 -11.7(9) . . . . ?
O10 O8 O11 Cl2 -39.9(5) . . . . ?
C3 N1 C1 C2 154.4(2) . . . . ?
C9 N1 C1 C2 -80.5(3) . . . . ?
Cu1 N1 C1 C2 35.5(3) . . . . ?
C15 N2 C2 C1 155.9(2) . . . . ?
C21 N2 C2 C1 -78.8(3) . . . . ?
Cu1 N2 C2 C1 43.6(2) . . . . ?
N1 C1 C2 N2 -54.9(3) . . . . ?
C9 N1 C3 C4 144.7(2) . . . . ?
C1 N1 C3 C4 -89.3(3) . . . . ?
Cu1 N1 C3 C4 28.1(3) . . . . ?
C8 N3 C4 C5 -1.8(4) . . . . ?
Cu1 N3 C4 C5 173.3(2) . . . . ?
C8 N3 C4 C3 -177.5(3) . . . . ?
Cu1 N3 C4 C3 -2.4(3) . . . . ?
N1 C3 C4 N3 -17.3(4) . . . . ?
N1 C3 C4 C5 166.9(3) . . . . ?
N3 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C5 C6 175.3(3) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C4 N3 C8 C7 1.9(4) . . . . ?
Cu1 N3 C8 C7 -172.2(2) . . . . ?
C6 C7 C8 N3 0.0(4) . . . . ?
C3 N1 C9 C10 -80.5(3) . . . . ?
C1 N1 C9 C10 152.9(2) . . . . ?
Cu1 N1 C9 C10 37.3(2) . . . . ?
C14 N4 C10 C11 0.5(4) . . . . ?
Cu1 N4 C10 C11 178.1(2) . . . . ?
C14 N4 C10 C9 -176.1(2) . . . . ?
Cu1 N4 C10 C9 1.5(3) . . . . ?
N1 C9 C10 N4 -26.5(3) . . . . ?
N1 C9 C10 C11 156.9(3) . . . . ?
N4 C10 C11 C12 -1.8(4) . . . . ?
C9 C10 C11 C12 174.6(3) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C10 N4 C14 C13 1.0(4) . . . . ?
Cu1 N4 C14 C13 -176.1(2) . . . . ?
C12 C13 C14 N4 -1.2(4) . . . . ?
C2 N2 C15 C16 -155.6(2) . . . . ?
C21 N2 C15 C16 78.6(3) . . . . ?
Cu1 N2 C15 C16 -42.9(2) . . . . ?
C20 N5 C16 C17 0.9(4) . . . . ?
Cu1 N5 C16 C17 -178.4(2) . . . . ?
C20 N5 C16 C15 180.0(2) . . . . ?
Cu1 N5 C16 C15 0.8(3) . . . . ?
N2 C15 C16 N5 29.9(3) . . . . ?
N2 C15 C16 C17 -151.0(3) . . . . ?
N5 C16 C17 C18 0.9(4) . . . . ?
C15 C16 C17 C18 -178.2(3) . . . . ?
C16 C17 C18 C19 -1.9(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C16 N5 C20 C19 -1.6(4) . . . . ?
Cu1 N5 C20 C19 177.5(2) . . . . ?
C18 C19 C20 N5 0.5(5) . . . . ?
