#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:45:03 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704813.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_7704813
loop_
_publ_author_name
'Cao, Shuhua'
'Li, Xuezhao'
'Gao, Yong'
'Li, Fahui'
'Li, Kaoxue'
'Cao, Xuanxuan'
'Dai, Yiwen'
'Mao, Lirong'
'Wang, Shanshan'
'Tai, Xishi'
_publ_section_title
;
 A simultaneously GSH-depleted bimetallic Cu(ii) complex for enhanced
 chemodynamic cancer therapy.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11851
_journal_page_last               11858
_journal_paper_doi               10.1039/d0dt01742f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C28 H27 Br Cl Cu2 N5 O8'
_chemical_formula_weight         803.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2018-12-12 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                114.237(3)
_cell_angle_beta                 92.3610(10)
_cell_angle_gamma                106.855(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2819(9)
_cell_length_b                   12.0964(11)
_cell_length_c                   14.1844(12)
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.703
_cell_measurement_theta_min      2.433
_cell_volume                     1660.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1570
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5685
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.1365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3203
_refine_ls_wR_factor_ref         0.3476
_reflns_number_gt                2843
_reflns_number_total             5683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt01742f2.cif
_cod_data_source_block           180624b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704813.cif.
;
_cod_original_cell_volume        1660.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7704813
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 0.62790(18) 0.10735(19) 0.72310(14) 0.0535(6) Uani 1 1 d . . .
Cu2 Cu 0.76477(19) 0.33301(18) 0.47844(15) 0.0524(6) Uani 1 1 d . . .
Br1 Br 0.60110(17) -0.50702(16) 0.26321(14) 0.0648(6) Uani 1 1 d . . .
Cl1 Cl -0.0115(6) 0.1118(5) 0.8237(5) 0.0823(15) Uani 1 1 d . . .
N1 N 0.6622(12) 0.0493(13) 0.5724(10) 0.055(3) Uani 1 1 d . . .
N2 N 0.6843(12) 0.2807(13) 0.7308(10) 0.055(3) Uani 1 1 d . . .
N3 N 0.5687(13) 0.1596(14) 0.8661(10) 0.062(4) Uani 1 1 d . . .
N4 N 0.8211(12) 0.5239(13) 0.5083(11) 0.055(3) Uani 1 1 d . . .
N5 N 0.8425(12) 0.3109(13) 0.3489(10) 0.053(3) Uani 1 1 d . . .
O1 O 0.5673(12) -0.0683(11) 0.7012(9) 0.070(3) Uani 1 1 d . . .
O2 O 0.4359(10) -0.2691(11) 0.6097(8) 0.062(3) Uani 1 1 d . . .
O3 O 0.7342(10) 0.1608(10) 0.4705(8) 0.056(3) Uani 1 1 d . . .
O4 O 0.7339(10) 0.3796(10) 0.6214(8) 0.054(3) Uani 1 1 d . . .
O5 O 0.051(13) 0.044(12) 0.749(8) 0.13(3) Uani 0.5(2) 1 d P A 1
O6 O 0.041(7) 0.244(6) 0.854(12) 0.12(3) Uani 0.5(2) 1 d P A 1
O7 O -0.010(11) 0.080(15) 0.908(10) 0.14(3) Uani 0.5(2) 1 d P A 1
O8 O -0.141(10) 0.068(9) 0.779(11) 0.12(3) Uani 0.5(2) 1 d P A 1
C1 C 0.5214(16) -0.1692(17) 0.6142(13) 0.056(4) Uani 1 1 d . . .
C2 C 0.5823(14) -0.1827(16) 0.5173(11) 0.049(4) Uani 1 1 d . . .
C3 C 0.6558(15) -0.0740(16) 0.5036(12) 0.052(4) Uani 1 1 d . . .
C4 C 0.7089(15) -0.1065(15) 0.4123(12) 0.053(4) Uani 1 1 d . . .
H4 H 0.7559 -0.0393 0.3988 0.063 Uiso 1 1 calc R . .
C5 C 0.6975(15) -0.2245(16) 0.3442(13) 0.055(4) Uani 1 1 d . . .
H5 H 0.7371 -0.2382 0.2861 0.066 Uiso 1 1 calc R . .
C6 C 0.6242(14) -0.3303(14) 0.3603(11) 0.048(4) Uani 1 1 d . . .
C7 C 0.5642(15) -0.3060(16) 0.4486(13) 0.057(4) Uani 1 1 d . . .
H7 H 0.5129 -0.3738 0.4593 0.068 Uiso 1 1 calc R . .
C8 C 0.7065(15) 0.1535(16) 0.5507(12) 0.052(4) Uani 1 1 d . . .
C9 C 0.7051(15) 0.2810(15) 0.6418(12) 0.049(4) Uani 1 1 d . . .
C10 C 0.6866(16) 0.4107(16) 0.8168(11) 0.057(4) Uani 1 1 d . . .
H10A H 0.6115 0.4280 0.8007 0.068 Uiso 1 1 calc R . .
H10B H 0.7593 0.4789 0.8188 0.068 Uiso 1 1 calc R . .
C11 C 0.6927(16) 0.4091(17) 0.9268(12) 0.058(4) Uani 1 1 d . . .
C12 C 0.5778(16) 0.3002(16) 0.9249(13) 0.065(5) Uani 1 1 d . . .
H12A H 0.5727 0.3174 0.9974 0.078 Uiso 1 1 calc R . .
H12B H 0.5032 0.3085 0.8961 0.078 Uiso 1 1 calc R . .
C13 C 0.6787(19) 0.5348(17) 1.0025(15) 0.082(6) Uani 1 1 d . . .
H13A H 0.6446 0.5248 1.0605 0.123 Uiso 1 1 calc R . .
H13B H 0.6229 0.5577 0.9667 0.123 Uiso 1 1 calc R . .
H13C H 0.7597 0.6014 1.0281 0.123 Uiso 1 1 calc R . .
C14 C 0.8214(18) 0.413(2) 0.9644(14) 0.082(6) Uani 1 1 d . . .
H14A H 0.8471 0.3528 0.9082 0.123 Uiso 1 1 calc R . .
H14B H 0.8185 0.3918 1.0225 0.123 Uiso 1 1 calc R . .
H14C H 0.8805 0.4985 0.9866 0.123 Uiso 1 1 calc R . .
C15 C 0.4261(18) 0.0800(19) 0.8436(16) 0.087(7) Uani 1 1 d . . .
H15A H 0.4009 0.0812 0.9077 0.131 Uiso 1 1 calc R . .
H15B H 0.4117 -0.0073 0.7934 0.131 Uiso 1 1 calc R . .
H15C H 0.3777 0.1170 0.8158 0.131 Uiso 1 1 calc R . .
C16 C 0.651(2) 0.129(2) 0.9355(15) 0.084(6) Uani 1 1 d . . .
H16A H 0.7268 0.2018 0.9711 0.126 Uiso 1 1 calc R . .
H16B H 0.6720 0.0552 0.8922 0.126 Uiso 1 1 calc R . .
H16C H 0.6053 0.1123 0.9864 0.126 Uiso 1 1 calc R . .
C17 C 0.8186(15) 0.6202(16) 0.5877(14) 0.056(4) Uani 1 1 d . . .
H17 H 0.7872 0.6063 0.6430 0.067 Uiso 1 1 calc R . .
C18 C 0.8604(16) 0.7511(16) 0.6004(13) 0.059(4) Uani 1 1 d . . .
H18 H 0.8537 0.8191 0.6598 0.071 Uiso 1 1 calc R . .
C19 C 0.9101(16) 0.7681(17) 0.5201(13) 0.065(5) Uani 1 1 d . . .
H19 H 0.9356 0.8495 0.5220 0.079 Uiso 1 1 calc R . .
C20 C 0.9238(15) 0.6594(15) 0.4305(13) 0.055(4) Uani 1 1 d . . .
C21 C 0.8825(15) 0.5415(15) 0.4283(13) 0.056(4) Uani 1 1 d . . .
C22 C 0.8854(15) 0.4257(17) 0.3429(13) 0.056(4) Uani 1 1 d . . .
C23 C 0.9398(15) 0.4456(16) 0.2580(13) 0.055(4) Uani 1 1 d . . .
C24 C 0.9465(15) 0.3249(16) 0.1777(14) 0.061(4) Uani 1 1 d . . .
H24 H 0.9823 0.3273 0.1203 0.073 Uiso 1 1 calc R . .
C25 C 0.9031(16) 0.2067(18) 0.1811(14) 0.068(5) Uani 1 1 d . . .
H25 H 0.9054 0.1319 0.1260 0.082 Uiso 1 1 calc R . .
C26 C 0.8547(14) 0.2044(15) 0.2724(12) 0.051(4) Uani 1 1 d . . .
H26 H 0.8313 0.1280 0.2791 0.062 Uiso 1 1 calc R . .
C27 C 0.9765(16) 0.6674(18) 0.3366(14) 0.063(5) Uani 1 1 d . . .
H27 H 1.0017 0.7463 0.3341 0.076 Uiso 1 1 calc R . .
C28 C 0.9877(16) 0.5694(16) 0.2603(13) 0.056(4) Uani 1 1 d . . .
H28 H 1.0270 0.5791 0.2065 0.067 Uiso 1 1 calc R . .
O6' O 0.018(8) 0.233(7) 0.910(10) 0.14(3) Uani 0.5(2) 1 d P A 2
O8' O -0.110(13) 0.096(9) 0.750(8) 0.12(3) Uani 0.5(2) 1 d P A 2
O7' O 0.097(9) 0.103(12) 0.780(9) 0.14(2) Uani 0.5(2) 1 d P A 2
O5' O -0.054(8) 0.012(10) 0.855(10) 0.12(3) Uani 0.5(2) 1 d P A 2
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'
Br Br -0.2901 2.4595 '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 N2 174.4(5) . . ?
O1 Cu1 N1 90.3(5) . . ?
N2 Cu1 N1 84.8(5) . . ?
O1 Cu1 N3 88.6(5) . . ?
N2 Cu1 N3 95.9(5) . . ?
N1 Cu1 N3 172.3(6) . . ?
O4 Cu2 O3 84.7(4) . . ?
O4 Cu2 N5 165.4(5) . . ?
O3 Cu2 N5 99.3(5) . . ?
O4 Cu2 N4 90.0(5) . . ?
O3 Cu2 N4 170.1(5) . . ?
N5 Cu2 N4 83.9(5) . . ?
O4 Cu2 O2 100.2(4) . 2_656 ?
O3 Cu2 O2 90.6(4) . 2_656 ?
N5 Cu2 O2 93.8(4) . 2_656 ?
N4 Cu2 O2 98.6(5) . 2_656 ?
O6 Cl1 O5 110(3) . . ?
O6 Cl1 O6' 37(3) . . ?
O5 Cl1 O6' 138(4) . . ?
O6 Cl1 O7' 85(3) . . ?
O5 Cl1 O7' 29(2) . . ?
O6' Cl1 O7' 109(3) . . ?
O6 Cl1 O8' 93(4) . . ?
O5 Cl1 O8' 95(5) . . ?
O6' Cl1 O8' 109(5) . . ?
O7' Cl1 O8' 111(5) . . ?
O6 Cl1 O7 113(3) . . ?
O5 Cl1 O7 109(5) . . ?
O6' Cl1 O7 79(3) . . ?
O7' Cl1 O7 109(4) . . ?
O8' Cl1 O7 133(4) . . ?
O6 Cl1 O5' 147(3) . . ?
O5 Cl1 O5' 93(4) . . ?
O6' Cl1 O5' 111(4) . . ?
O7' Cl1 O5' 109(4) . . ?
O8' Cl1 O5' 108(3) . . ?
O7 Cl1 O5' 35(3) . . ?
O6 Cl1 O8 110(5) . . ?
O5 Cl1 O8 109(6) . . ?
O6' Cl1 O8 109(5) . . ?
O7' Cl1 O8 133(5) . . ?
O8' Cl1 O8 28(4) . . ?
O7 Cl1 O8 105(4) . . ?
O5' Cl1 O8 82(4) . . ?
C8 N1 C3 122.9(13) . . ?
C8 N1 Cu1 110.6(10) . . ?
C3 N1 Cu1 126.2(11) . . ?
C9 N2 C10 114.8(14) . . ?
C9 N2 Cu1 113.1(10) . . ?
C10 N2 Cu1 131.2(10) . . ?
C12 N3 C16 108.6(13) . . ?
C12 N3 C15 105.6(13) . . ?
C16 N3 C15 113.2(15) . . ?
C12 N3 Cu1 116.2(11) . . ?
C16 N3 Cu1 106.5(10) . . ?
C15 N3 Cu1 107.0(10) . . ?
C17 N4 C21 119.6(14) . . ?
C17 N4 Cu2 129.9(12) . . ?
C21 N4 Cu2 110.2(10) . . ?
C26 N5 C22 119.4(14) . . ?
C26 N5 Cu2 130.1(11) . . ?
C22 N5 Cu2 110.5(10) . . ?
C1 O1 Cu1 127.8(11) . . ?
C1 O2 Cu2 120.5(11) . 2_656 ?
C8 O3 Cu2 113.3(10) . . ?
C9 O4 Cu2 111.3(9) . . ?
O1 C1 O2 120.7(15) . . ?
O1 C1 C2 120.5(14) . . ?
O2 C1 C2 117.9(14) . . ?
C7 C2 C3 123.4(14) . . ?
C7 C2 C1 113.9(14) . . ?
C3 C2 C1 122.6(14) . . ?
N1 C3 C4 125.5(15) . . ?
N1 C3 C2 120.5(14) . . ?
C4 C3 C2 113.9(14) . . ?
C5 C4 C3 125.4(16) . . ?
C5 C4 H4 117.3 . . ?
C3 C4 H4 117.3 . . ?
C4 C5 C6 119.3(15) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 118.9(14) . . ?
C7 C6 Br1 119.1(12) . . ?
C5 C6 Br1 122.0(11) . . ?
C2 C7 C6 119.1(15) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
O3 C8 N1 131.5(15) . . ?
O3 C8 C9 115.6(14) . . ?
N1 C8 C9 112.5(13) . . ?
N2 C9 O4 126.7(14) . . ?
N2 C9 C8 118.1(14) . . ?
O4 C9 C8 115.1(13) . . ?
N2 C10 C11 110.5(13) . . ?
N2 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C14 C11 C13 106.0(15) . . ?
C14 C11 C12 117.4(16) . . ?
C13 C11 C12 106.4(14) . . ?
C14 C11 C10 110.2(14) . . ?
C13 C11 C10 105.7(15) . . ?
C12 C11 C10 110.3(14) . . ?
N3 C12 C11 120.7(13) . . ?
N3 C12 H12A 107.2 . . ?
C11 C12 H12A 107.2 . . ?
N3 C12 H12B 107.2 . . ?
C11 C12 H12B 107.2 . . ?
H12A C12 H12B 106.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 125.3(16) . . ?
N4 C17 H17 117.3 . . ?
C18 C17 H17 117.3 . . ?
C19 C18 C17 115.5(15) . . ?
C19 C18 H18 122.2 . . ?
C17 C18 H18 122.2 . . ?
C18 C19 C20 120.3(15) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 118.6(15) . . ?
C21 C20 C27 116.7(15) . . ?
C19 C20 C27 124.6(14) . . ?
C20 C21 N4 120.1(15) . . ?
C20 C21 C22 124.2(15) . . ?
N4 C21 C22 115.4(14) . . ?
N5 C22 C21 119.7(14) . . ?
N5 C22 C23 126.2(15) . . ?
C21 C22 C23 114.0(15) . . ?
C28 C23 C22 122.6(15) . . ?
C28 C23 C24 126.6(15) . . ?
C22 C23 C24 110.6(14) . . ?
C25 C24 C23 124.6(16) . . ?
C25 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
C24 C25 C26 117.7(15) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
N5 C26 C25 121.3(15) . . ?
N5 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C20 122.3(16) . . ?
C28 C27 H27 118.8 . . ?
C20 C27 H27 118.8 . . ?
C27 C28 C23 119.8(16) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
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 1.917(12) . ?
Cu1 N2 1.961(14) . ?
Cu1 N1 2.051(13) . ?
Cu1 N3 2.065(13) . ?
Cu2 O4 1.946(10) . ?
Cu2 O3 1.964(11) . ?
Cu2 N5 2.021(13) . ?
Cu2 N4 2.059(14) . ?
Cu2 O2 2.290(12) 2_656 ?
Br1 C6 1.940(15) . ?
Cl1 O6 1.40(7) . ?
Cl1 O5 1.40(9) . ?
Cl1 O6' 1.40(7) . ?
Cl1 O7' 1.40(8) . ?
Cl1 O8' 1.41(10) . ?
Cl1 O7 1.41(7) . ?
Cl1 O5' 1.41(4) . ?
Cl1 O8 1.42(11) . ?
N1 C8 1.38(2) . ?
N1 C3 1.39(2) . ?
N2 C9 1.294(19) . ?
N2 C10 1.537(19) . ?
N3 C12 1.53(2) . ?
N3 C16 1.54(3) . ?
N3 C15 1.56(2) . ?
N4 C17 1.253(19) . ?
N4 C21 1.41(2) . ?
N5 C26 1.351(19) . ?
N5 C22 1.37(2) . ?
O1 C1 1.274(19) . ?
O2 C1 1.285(19) . ?
O2 Cu2 2.290(12) 2_656 ?
O3 C8 1.224(18) . ?
O4 C9 1.295(18) . ?
C1 C2 1.53(2) . ?
C2 C7 1.35(2) . ?
C2 C3 1.43(2) . ?
C3 C4 1.40(2) . ?
C4 C5 1.32(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.42(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.41(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.56(2) . ?
C10 C11 1.57(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C14 1.50(3) . ?
C11 C13 1.52(2) . ?
C11 C12 1.55(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.45(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.35(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.46(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.35(2) . ?
C20 C27 1.51(2) . ?
C21 C22 1.44(2) . ?
C22 C23 1.45(2) . ?
C23 C28 1.42(2) . ?
C23 C24 1.46(2) . ?
C24 C25 1.39(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.43(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.28(2) . ?
C27 H27 0.9300 . ?
C28 H28 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
O1 Cu1 N1 C8 177.7(11) . . . . ?
N2 Cu1 N1 C8 0.4(10) . . . . ?
N3 Cu1 N1 C8 96(4) . . . . ?
O1 Cu1 N1 C3 -8.7(13) . . . . ?
N2 Cu1 N1 C3 174.0(13) . . . . ?
N3 Cu1 N1 C3 -90(4) . . . . ?
O1 Cu1 N2 C9 -23(6) . . . . ?
N1 Cu1 N2 C9 5.8(11) . . . . ?
N3 Cu1 N2 C9 -166.5(11) . . . . ?
O1 Cu1 N2 C10 145(5) . . . . ?
N1 Cu1 N2 C10 174.1(13) . . . . ?
N3 Cu1 N2 C10 1.8(14) . . . . ?
O1 Cu1 N3 C12 -173.2(11) . . . . ?
N2 Cu1 N3 C12 3.4(12) . . . . ?
N1 Cu1 N3 C12 -91(4) . . . . ?
O1 Cu1 N3 C16 65.7(11) . . . . ?
N2 Cu1 N3 C16 -117.6(11) . . . . ?
N1 Cu1 N3 C16 148(4) . . . . ?
O1 Cu1 N3 C15 -55.6(13) . . . . ?
N2 Cu1 N3 C15 121.0(13) . . . . ?
N1 Cu1 N3 C15 26(5) . . . . ?
O4 Cu2 N4 C17 -6.3(15) . . . . ?
O3 Cu2 N4 C17 -64(3) . . . . ?
N5 Cu2 N4 C17 -173.1(15) . . . . ?
O2 Cu2 N4 C17 94.0(15) 2_656 . . . ?
O4 Cu2 N4 C21 166.4(10) . . . . ?
O3 Cu2 N4 C21 109(3) . . . . ?
N5 Cu2 N4 C21 -0.4(10) . . . . ?
O2 Cu2 N4 C21 -93.3(10) 2_656 . . . ?
O4 Cu2 N5 C26 113(2) . . . . ?
O3 Cu2 N5 C26 7.4(14) . . . . ?
N4 Cu2 N5 C26 178.0(14) . . . . ?
O2 Cu2 N5 C26 -83.8(13) 2_656 . . . ?
O4 Cu2 N5 C22 -68(2) . . . . ?
O3 Cu2 N5 C22 -173.5(10) . . . . ?
N4 Cu2 N5 C22 -3.0(10) . . . . ?
O2 Cu2 N5 C22 95.2(10) 2_656 . . . ?
N2 Cu1 O1 C1 5(6) . . . . ?
N1 Cu1 O1 C1 -24.5(14) . . . . ?
N3 Cu1 O1 C1 148.0(14) . . . . ?
O4 Cu2 O3 C8 2.2(11) . . . . ?
N5 Cu2 O3 C8 168.1(11) . . . . ?
N4 Cu2 O3 C8 60(3) . . . . ?
O2 Cu2 O3 C8 -98.0(11) 2_656 . . . ?
O3 Cu2 O4 C9 -2.2(10) . . . . ?
N5 Cu2 O4 C9 -109(2) . . . . ?
N4 Cu2 O4 C9 -173.9(10) . . . . ?
O2 Cu2 O4 C9 87.4(10) 2_656 . . . ?
Cu1 O1 C1 O2 -147.9(13) . . . . ?
Cu1 O1 C1 C2 43(2) . . . . ?
Cu2 O2 C1 O1 112.4(16) 2_656 . . . ?
Cu2 O2 C1 C2 -77.9(17) 2_656 . . . ?
O1 C1 C2 C7 152.5(16) . . . . ?
O2 C1 C2 C7 -17(2) . . . . ?
O1 C1 C2 C3 -25(2) . . . . ?
O2 C1 C2 C3 165.2(16) . . . . ?
C8 N1 C3 C4 10(2) . . . . ?
Cu1 N1 C3 C4 -163.0(12) . . . . ?
C8 N1 C3 C2 -164.8(14) . . . . ?
Cu1 N1 C3 C2 22(2) . . . . ?
C7 C2 C3 N1 174.7(15) . . . . ?
C1 C2 C3 N1 -8(2) . . . . ?
C7 C2 C3 C4 -1(2) . . . . ?
C1 C2 C3 C4 176.8(14) . . . . ?
N1 C3 C4 C5 -176.5(16) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C5 C6 Br1 179.3(12) . . . . ?
C3 C2 C7 C6 3(2) . . . . ?
C1 C2 C7 C6 -175.0(14) . . . . ?
C5 C6 C7 C2 -3(2) . . . . ?
Br1 C6 C7 C2 178.7(12) . . . . ?
Cu2 O3 C8 N1 170.0(14) . . . . ?
Cu2 O3 C8 C9 -1.6(17) . . . . ?
C3 N1 C8 O3 9(3) . . . . ?
Cu1 N1 C8 O3 -177.4(15) . . . . ?
C3 N1 C8 C9 -179.3(13) . . . . ?
Cu1 N1 C8 C9 -5.5(16) . . . . ?
C10 N2 C9 O4 4(2) . . . . ?
Cu1 N2 C9 O4 174.6(12) . . . . ?
C10 N2 C9 C8 179.1(13) . . . . ?
Cu1 N2 C9 C8 -10.6(17) . . . . ?
Cu2 O4 C9 N2 176.9(13) . . . . ?
Cu2 O4 C9 C8 2.0(16) . . . . ?
O3 C8 C9 N2 -175.7(14) . . . . ?
N1 C8 C9 N2 11(2) . . . . ?
O3 C8 C9 O4 0(2) . . . . ?
N1 C8 C9 O4 -173.5(12) . . . . ?
C9 N2 C10 C11 -166.6(13) . . . . ?
Cu1 N2 C10 C11 25.3(19) . . . . ?
N2 C10 C11 C14 72.4(18) . . . . ?
N2 C10 C11 C13 -173.4(14) . . . . ?
N2 C10 C11 C12 -58.8(17) . . . . ?
C16 N3 C12 C11 80.1(19) . . . . ?
C15 N3 C12 C11 -158.2(16) . . . . ?
Cu1 N3 C12 C11 -39.8(19) . . . . ?
C14 C11 C12 N3 -55(2) . . . . ?
C13 C11 C12 N3 -173.1(15) . . . . ?
C10 C11 C12 N3 73(2) . . . . ?
C21 N4 C17 C18 8(2) . . . . ?
Cu2 N4 C17 C18 -179.7(12) . . . . ?
N4 C17 C18 C19 -3(3) . . . . ?
C17 C18 C19 C20 -3(2) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C18 C19 C20 C27 179.3(16) . . . . ?
C19 C20 C21 N4 4(2) . . . . ?
C27 C20 C21 N4 -174.0(14) . . . . ?
C19 C20 C21 C22 177.2(15) . . . . ?
C27 C20 C21 C22 0(2) . . . . ?
C17 N4 C21 C20 -9(2) . . . . ?
Cu2 N4 C21 C20 177.8(13) . . . . ?
C17 N4 C21 C22 177.3(15) . . . . ?
Cu2 N4 C21 C22 3.7(17) . . . . ?
C26 N5 C22 C21 -174.7(14) . . . . ?
Cu2 N5 C22 C21 6.2(18) . . . . ?
C26 N5 C22 C23 3(2) . . . . ?
Cu2 N5 C22 C23 -176.2(13) . . . . ?
C20 C21 C22 N5 179.3(15) . . . . ?
N4 C21 C22 N5 -7(2) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
N4 C21 C22 C23 175.2(13) . . . . ?
N5 C22 C23 C28 -176.9(15) . . . . ?
C21 C22 C23 C28 1(2) . . . . ?
N5 C22 C23 C24 -1(2) . . . . ?
C21 C22 C23 C24 176.4(14) . . . . ?
C28 C23 C24 C25 177.1(16) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 C26 -4(3) . . . . ?
C22 N5 C26 C25 -5(2) . . . . ?
Cu2 N5 C26 C25 174.2(11) . . . . ?
C24 C25 C26 N5 5(2) . . . . ?
C21 C20 C27 C28 -3(2) . . . . ?
C19 C20 C27 C28 179.3(17) . . . . ?
C20 C27 C28 C23 5(3) . . . . ?
C22 C23 C28 C27 -4(3) . . . . ?
C24 C23 C28 C27 -179.1(16) . . . . ?
