#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001154.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_7001154
loop_
_publ_author_name
'Li, Dongdong'
'Tian, Jinlei'
'Kou, Yingying'
'Huang, Fuping'
'Chen, Gongjun'
'Gu, Wen'
'Liu, Xin'
'Liao, Daizheng'
'Cheng, Peng'
'Yan, Shiping'
_publ_section_title
;
 Synthesis, X-ray crystal structures, magnetism, and DNA cleavage
 properties of copper(ii) complexes with 1,4-tpbd ligand
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3574
_journal_page_last               3583
_journal_paper_doi               10.1039/b823472h
_journal_year                    2009
_chemical_formula_sum            'C30 H29 Cl2 Cu N6 O9'
_chemical_formula_weight         752.03
_chemical_name_systematic
;
?
;
_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                95.499(5)
_cell_angle_beta                 101.124(6)
_cell_angle_gamma                115.852(5)
_cell_formula_units_Z            2
_cell_length_a                   11.848(4)
_cell_length_b                   12.525(4)
_cell_length_c                   13.498(4)
_cell_measurement_reflns_used    2524
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.18
_cell_volume                     1731.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8897
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.696461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0658
_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)+(0.1359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                3823
_reflns_number_total             6049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823472h.txt
_cod_data_source_block           070831a
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1731.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001154
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 0.73016(7) 0.77713(6) 0.71929(5) 0.0487(3) Uani 1 1 d . . .
O1 O 0.5348(4) 0.7111(4) 0.5913(3) 0.0754(13) Uani 1 1 d . . .
N1 N 0.8105(5) 0.7093(4) 0.6223(3) 0.0517(11) Uani 1 1 d . . .
N2 N 0.9349(4) 0.7993(4) 0.8363(3) 0.0516(11) Uani 1 1 d . . .
N3 N 0.6637(5) 0.6213(4) 0.7765(3) 0.0514(11) Uani 1 1 d . . .
N4 N 0.6747(4) 0.8653(4) 0.8254(4) 0.0520(11) Uani 1 1 d . . .
N5 N 0.8180(5) 0.9495(4) 0.6915(3) 0.0545(12) Uani 1 1 d . . .
N6 N 0.3917(7) 0.7567(7) 0.4926(6) 0.105(2) Uani 1 1 d . . .
C1 C 0.7415(6) 0.6396(5) 0.5263(4) 0.0611(16) Uani 1 1 d . . .
H1 H 0.6558 0.6241 0.5019 0.073 Uiso 1 1 calc R . .
C2 C 0.7950(7) 0.5909(6) 0.4637(4) 0.0701(19) Uani 1 1 d . . .
H2 H 0.7458 0.5451 0.3981 0.084 Uiso 1 1 calc R . .
C3 C 0.9208(7) 0.6104(5) 0.4989(4) 0.0612(16) Uani 1 1 d . . .
H3 H 0.9562 0.5754 0.4588 0.073 Uiso 1 1 calc R . .
C4 C 0.9954(6) 0.6848(5) 0.5973(4) 0.0595(15) Uani 1 1 d . . .
H4 H 1.0814 0.7015 0.6224 0.071 Uiso 1 1 calc R . .
C5 C 0.9366(6) 0.7324(5) 0.6559(4) 0.0507(14) Uani 1 1 d . . .
C6 C 1.0162(6) 0.8201(5) 0.7614(4) 0.0590(15) Uani 1 1 d . . .
H6A H 1.0906 0.8078 0.7887 0.071 Uiso 1 1 calc R . .
H6B H 1.0481 0.9031 0.7522 0.071 Uiso 1 1 calc R . .
C7 C 0.8938(6) 0.6785(5) 0.8646(4) 0.0590(16) Uani 1 1 d . . .
H7A H 0.9325 0.6907 0.9376 0.071 Uiso 1 1 calc R . .
H7B H 0.9289 0.6354 0.8275 0.071 Uiso 1 1 calc R . .
C8 C 0.7474(6) 0.5979(5) 0.8431(4) 0.0605(16) Uani 1 1 d . . .
C9 C 0.7028(10) 0.4967(7) 0.8884(6) 0.104(3) Uani 1 1 d . . .
H9 H 0.7606 0.4800 0.9329 0.124 Uiso 1 1 calc R . .
C10 C 0.5659(11) 0.4194(8) 0.8645(8) 0.119(3) Uani 1 1 d . . .
H10 H 0.5335 0.3532 0.8958 0.142 Uiso 1 1 calc R . .
C11 C 0.4823(9) 0.4427(7) 0.7956(7) 0.102(3) Uani 1 1 d . . .
H11 H 0.3933 0.3914 0.7775 0.122 Uiso 1 1 calc R . .
C12 C 0.5338(7) 0.5438(5) 0.7542(5) 0.0714(18) Uani 1 1 d . . .
H12 H 0.4771 0.5604 0.7083 0.086 Uiso 1 1 calc R . .
C13 C 0.9713(5) 0.9018(5) 0.9198(4) 0.0461(13) Uani 1 1 d . . .
C14 C 0.9136(5) 0.8822(5) 1.0034(4) 0.0490(13) Uani 1 1 d . . .
H14 H 0.8564 0.8038 1.0067 0.059 Uiso 1 1 calc R . .
C15 C 1.0587(5) 1.0213(5) 0.9191(4) 0.0484(13) Uani 1 1 d . . .
H15 H 1.0990 1.0365 0.8657 0.058 Uiso 1 1 calc R . .
C16 C 0.6059(6) 0.8216(6) 0.8936(5) 0.0655(17) Uani 1 1 d . . .
H16 H 0.5636 0.7382 0.8889 0.079 Uiso 1 1 calc R . .
C17 C 0.5951(7) 0.8961(7) 0.9713(5) 0.076(2) Uani 1 1 d . . .
H17 H 0.5451 0.8617 1.0160 0.092 Uiso 1 1 calc R . .
C18 C 0.6586(7) 1.0210(7) 0.9821(5) 0.0734(19) Uani 1 1 d . . .
H18 H 0.6548 1.0713 1.0353 0.088 Uiso 1 1 calc R . .
C19 C 0.7296(6) 1.0705(6) 0.9097(4) 0.0583(15) Uani 1 1 d . . .
C20 C 0.8000(7) 1.2001(6) 0.9124(5) 0.0681(18) Uani 1 1 d . . .
H20 H 0.7950 1.2546 0.9610 0.082 Uiso 1 1 calc R . .
C21 C 0.8736(7) 1.2428(6) 0.8446(5) 0.0738(19) Uani 1 1 d . . .
H21 H 0.9170 1.3258 0.8476 0.089 Uiso 1 1 calc R . .
C22 C 0.8850(6) 1.1614(5) 0.7684(4) 0.0580(15) Uani 1 1 d . . .
C23 C 0.9628(7) 1.2002(6) 0.6975(5) 0.0725(18) Uani 1 1 d . . .
H23 H 1.0131 1.2823 0.7003 0.087 Uiso 1 1 calc R . .
C24 C 0.9626(8) 1.1153(6) 0.6252(6) 0.082(2) Uani 1 1 d . . .
H24 H 1.0110 1.1395 0.5775 0.099 Uiso 1 1 calc R . .
C25 C 0.8876(8) 0.9898(6) 0.6237(5) 0.0745(19) Uani 1 1 d . . .
H25 H 0.8872 0.9333 0.5734 0.089 Uiso 1 1 calc R . .
C26 C 0.8138(5) 1.0342(5) 0.7622(4) 0.0504(14) Uani 1 1 d . . .
C27 C 0.7375(5) 0.9875(5) 0.8346(4) 0.0481(13) Uani 1 1 d . . .
C28 C 0.4765(10) 0.7680(9) 0.5719(7) 0.114(3) Uani 1 1 d . . .
H28 H 0.4977 0.8322 0.6249 0.137 Uiso 1 1 calc R . .
C29 C 0.3325(19) 0.8369(18) 0.4728(11) 0.275(12) Uani 1 1 d . . .
H29A H 0.2620 0.8166 0.5047 0.412 Uiso 1 1 calc R . .
H29B H 0.3003 0.8268 0.3998 0.412 Uiso 1 1 calc R . .
H29C H 0.3965 0.9196 0.5011 0.412 Uiso 1 1 calc R . .
C30 C 0.3568(11) 0.6653(10) 0.3983(8) 0.148(4) Uani 1 1 d . . .
H30A H 0.3693 0.7046 0.3408 0.221 Uiso 1 1 calc R . .
H30B H 0.2674 0.6058 0.3848 0.221 Uiso 1 1 calc R . .
H30C H 0.4111 0.6264 0.4084 0.221 Uiso 1 1 calc R . .
Cl1 Cl 0.6986(3) 0.9111(2) 0.3188(2) 0.1196(9) Uani 1 1 d D . .
Cl2 Cl 0.1984(2) 0.58200(19) 0.81861(15) 0.0941(7) Uani 1 1 d D . .
O2 O 0.6859(9) 0.8258(7) 0.3862(6) 0.203(4) Uani 1 1 d DU . .
O3 O 0.8041(7) 1.0265(5) 0.3727(5) 0.155(3) Uani 1 1 d DU . .
O4 O 0.7250(8) 0.8686(6) 0.2275(5) 0.168(3) Uani 1 1 d DU . .
O5 O 0.5793(8) 0.9146(10) 0.2897(9) 0.251(5) Uani 1 1 d DU . .
O6 O 0.0889(12) 0.5168(10) 0.7283(7) 0.129(5) Uani 0.488(11) 1 d PDU A 1
O7 O 0.1279(12) 0.5478(10) 0.9039(7) 0.122(5) Uani 0.488(11) 1 d PDU A 1
O8 O 0.2921(14) 0.5453(16) 0.8293(14) 0.219(11) Uani 0.488(11) 1 d PDU A 1
O9 O 0.2401(12) 0.7089(6) 0.8302(10) 0.125(5) Uani 0.488(11) 1 d PDU A 1
O6' O 0.2558(13) 0.6299(13) 0.7330(8) 0.163(7) Uani 0.512(11) 1 d PDU A 2
O7' O 0.2755(13) 0.6645(11) 0.9092(7) 0.161(7) Uani 0.512(11) 1 d PDU A 2
O8' O 0.2164(16) 0.4717(11) 0.8193(12) 0.170(7) Uani 0.512(11) 1 d PDU A 2
O9' O 0.0649(8) 0.5420(14) 0.7880(13) 0.175(8) Uani 0.512(11) 1 d PDU 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'
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
N3 Cu1 N5 168.69(17) . . ?
N3 Cu1 N1 91.41(18) . . ?
N5 Cu1 N1 93.92(18) . . ?
N3 Cu1 N4 92.83(18) . . ?
N5 Cu1 N4 80.80(18) . . ?
N1 Cu1 N4 172.16(18) . . ?
N3 Cu1 O1 93.92(18) . . ?
N5 Cu1 O1 95.75(18) . . ?
N1 Cu1 O1 93.12(17) . . ?
N4 Cu1 O1 93.17(17) . . ?
C28 O1 Cu1 126.4(5) . . ?
C5 N1 C1 117.9(5) . . ?
C5 N1 Cu1 119.3(3) . . ?
C1 N1 Cu1 122.8(4) . . ?
C13 N2 C7 116.5(4) . . ?
C13 N2 C6 117.3(4) . . ?
C7 N2 C6 113.4(4) . . ?
C8 N3 C12 118.7(5) . . ?
C8 N3 Cu1 120.4(4) . . ?
C12 N3 Cu1 120.7(4) . . ?
C16 N4 C27 117.7(5) . . ?
C16 N4 Cu1 129.8(4) . . ?
C27 N4 Cu1 111.6(4) . . ?
C25 N5 C26 117.9(5) . . ?
C25 N5 Cu1 129.1(4) . . ?
C26 N5 Cu1 112.6(4) . . ?
C28 N6 C29 128.0(10) . . ?
C28 N6 C30 120.2(8) . . ?
C29 N6 C30 111.2(9) . . ?
N1 C1 C2 122.2(6) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.4(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.6(5) . . ?
N1 C5 C6 117.0(4) . . ?
C4 C5 C6 120.4(5) . . ?
N2 C6 C5 110.9(5) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 116.0(5) . . ?
N2 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N3 C8 C9 121.1(7) . . ?
N3 C8 C7 120.0(5) . . ?
C9 C8 C7 118.8(6) . . ?
C8 C9 C10 118.3(8) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 118.1(8) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N3 C12 C11 123.6(7) . . ?
N3 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C15 C13 C14 117.5(4) . . ?
C15 C13 N2 122.7(5) . . ?
C14 C13 N2 119.8(5) . . ?
C15 C14 C13 121.0(5) 2_777 . ?
C15 C14 H14 119.5 2_777 . ?
C13 C14 H14 119.5 . . ?
C14 C15 C13 121.5(5) 2_777 . ?
C14 C15 H15 119.2 2_777 . ?
C13 C15 H15 119.2 . . ?
N4 C16 C17 122.9(6) . . ?
N4 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.5(6) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C27 117.1(6) . . ?
C18 C19 C20 123.7(6) . . ?
C27 C19 C20 119.1(6) . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C26 C22 C23 117.3(5) . . ?
C26 C22 C21 118.6(6) . . ?
C23 C22 C21 124.1(6) . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N5 C25 C24 123.0(6) . . ?
N5 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
N5 C26 C22 122.7(5) . . ?
N5 C26 C27 116.5(5) . . ?
C22 C26 C27 120.7(5) . . ?
N4 C27 C19 123.5(5) . . ?
N4 C27 C26 117.4(4) . . ?
C19 C27 C26 119.1(5) . . ?
O1 C28 N6 131.9(9) . . ?
O1 C28 H28 114.1 . . ?
N6 C28 H28 114.1 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 Cl1 O3 112.6(5) . . ?
O5 Cl1 O4 108.5(5) . . ?
O3 Cl1 O4 110.5(4) . . ?
O5 Cl1 O2 108.7(5) . . ?
O3 Cl1 O2 108.1(5) . . ?
O4 Cl1 O2 108.5(5) . . ?
O8 Cl2 O7' 85.4(10) . . ?
O8 Cl2 O9' 144.1(10) . . ?
O7' Cl2 O9' 121.7(7) . . ?
O8 Cl2 O9 117.3(8) . . ?
O7' Cl2 O9 56.6(7) . . ?
O9' Cl2 O9 98.1(8) . . ?
O8 Cl2 O6 115.4(7) . . ?
O7' Cl2 O6 159.1(8) . . ?
O9' Cl2 O6 39.9(7) . . ?
O9 Cl2 O6 109.7(6) . . ?
O8 Cl2 O8' 38.1(9) . . ?
O7' Cl2 O8' 108.7(7) . . ?
O9' Cl2 O8' 106.6(7) . . ?
O9 Cl2 O8' 155.4(8) . . ?
O6 Cl2 O8' 89.3(8) . . ?
O8 Cl2 O6' 80.8(9) . . ?
O7' Cl2 O6' 107.8(7) . . ?
O9' Cl2 O6' 108.6(7) . . ?
O9 Cl2 O6' 69.0(7) . . ?
O6 Cl2 O6' 77.5(7) . . ?
O8' Cl2 O6' 101.7(6) . . ?
O8 Cl2 O7 109.3(7) . . ?
O7' Cl2 O7 71.3(7) . . ?
O9' Cl2 O7 65.0(7) . . ?
O9 Cl2 O7 103.1(6) . . ?
O6 Cl2 O7 99.7(6) . . ?
O8' Cl2 O7 88.3(8) . . ?
O6' Cl2 O7 169.6(7) . . ?
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 N3 2.052(5) . ?
Cu1 N5 2.057(5) . ?
Cu1 N1 2.077(4) . ?
Cu1 N4 2.096(4) . ?
Cu1 O1 2.353(5) . ?
O1 C28 1.204(9) . ?
N1 C5 1.362(7) . ?
N1 C1 1.365(7) . ?
N2 C13 1.469(6) . ?
N2 C7 1.487(7) . ?
N2 C6 1.492(7) . ?
N3 C8 1.355(7) . ?
N3 C12 1.365(8) . ?
N4 C16 1.346(7) . ?
N4 C27 1.358(7) . ?
N5 C25 1.337(8) . ?
N5 C26 1.381(7) . ?
N6 C28 1.268(10) . ?
N6 C29 1.472(13) . ?
N6 C30 1.485(12) . ?
C1 C2 1.390(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.416(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.551(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.528(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.396(9) . ?
C9 C10 1.428(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.403(8) . ?
C13 C14 1.416(7) . ?
C14 C15 1.393(7) 2_777 ?
C14 H14 0.9300 . ?
C15 C14 1.393(7) 2_777 ?
C15 H15 0.9300 . ?
C16 C17 1.398(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.423(9) . ?
C18 H18 0.9300 . ?
C19 C27 1.427(7) . ?
C19 C20 1.458(9) . ?
C20 C21 1.371(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.445(9) . ?
C21 H21 0.9300 . ?
C22 C26 1.426(8) . ?
C22 C23 1.428(9) . ?
C23 C24 1.371(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.425(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.451(8) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Cl1 O5 1.413(6) . ?
Cl1 O3 1.433(5) . ?
Cl1 O4 1.438(5) . ?
Cl1 O2 1.447(6) . ?
Cl2 O8 1.363(8) . ?
Cl2 O7' 1.379(7) . ?
Cl2 O9' 1.394(8) . ?
Cl2 O9 1.426(7) . ?
Cl2 O6 1.454(8) . ?
Cl2 O8' 1.488(7) . ?
Cl2 O6' 1.496(8) . ?
Cl2 O7 1.536(7) . ?
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
N3 Cu1 O1 C28 132.2(8) . . . . ?
N5 Cu1 O1 C28 -41.9(8) . . . . ?
N1 Cu1 O1 C28 -136.2(8) . . . . ?
N4 Cu1 O1 C28 39.1(8) . . . . ?
N3 Cu1 N1 C5 -91.9(4) . . . . ?
N5 Cu1 N1 C5 78.2(4) . . . . ?
N4 Cu1 N1 C5 30.8(15) . . . . ?
O1 Cu1 N1 C5 174.1(4) . . . . ?
N3 Cu1 N1 C1 86.7(5) . . . . ?
N5 Cu1 N1 C1 -103.3(5) . . . . ?
N4 Cu1 N1 C1 -150.6(11) . . . . ?
O1 Cu1 N1 C1 -7.3(5) . . . . ?
N5 Cu1 N3 C8 -44.0(11) . . . . ?
N1 Cu1 N3 C8 74.1(4) . . . . ?
N4 Cu1 N3 C8 -99.3(4) . . . . ?
O1 Cu1 N3 C8 167.4(4) . . . . ?
N5 Cu1 N3 C12 131.3(9) . . . . ?
N1 Cu1 N3 C12 -110.6(5) . . . . ?
N4 Cu1 N3 C12 76.0(5) . . . . ?
O1 Cu1 N3 C12 -17.4(5) . . . . ?
N3 Cu1 N4 C16 -7.3(5) . . . . ?
N5 Cu1 N4 C16 -177.9(5) . . . . ?
N1 Cu1 N4 C16 -129.9(12) . . . . ?
O1 Cu1 N4 C16 86.8(5) . . . . ?
N3 Cu1 N4 C27 161.1(4) . . . . ?
N5 Cu1 N4 C27 -9.5(4) . . . . ?
N1 Cu1 N4 C27 38.5(14) . . . . ?
O1 Cu1 N4 C27 -104.8(4) . . . . ?
N3 Cu1 N5 C25 124.6(9) . . . . ?
N1 Cu1 N5 C25 6.7(6) . . . . ?
N4 Cu1 N5 C25 -179.1(6) . . . . ?
O1 Cu1 N5 C25 -86.8(6) . . . . ?
N3 Cu1 N5 C26 -47.5(11) . . . . ?
N1 Cu1 N5 C26 -165.4(4) . . . . ?
N4 Cu1 N5 C26 8.8(4) . . . . ?
O1 Cu1 N5 C26 101.1(4) . . . . ?
C5 N1 C1 C2 1.1(9) . . . . ?
Cu1 N1 C1 C2 -177.5(5) . . . . ?
N1 C1 C2 C3 1.3(10) . . . . ?
C1 C2 C3 C4 -2.7(10) . . . . ?
C2 C3 C4 C5 1.8(9) . . . . ?
C1 N1 C5 C4 -2.0(8) . . . . ?
Cu1 N1 C5 C4 176.6(4) . . . . ?
C1 N1 C5 C6 175.3(5) . . . . ?
Cu1 N1 C5 C6 -6.1(7) . . . . ?
C3 C4 C5 N1 0.6(9) . . . . ?
C3 C4 C5 C6 -176.6(5) . . . . ?
C13 N2 C6 C5 -153.9(4) . . . . ?
C7 N2 C6 C5 65.6(6) . . . . ?
N1 C5 C6 N2 38.9(7) . . . . ?
C4 C5 C6 N2 -143.8(5) . . . . ?
C13 N2 C7 C8 97.2(6) . . . . ?
C6 N2 C7 C8 -122.0(5) . . . . ?
C12 N3 C8 C9 0.0(9) . . . . ?
Cu1 N3 C8 C9 175.4(5) . . . . ?
C12 N3 C8 C7 176.3(5) . . . . ?
Cu1 N3 C8 C7 -8.3(7) . . . . ?
N2 C7 C8 N3 18.1(7) . . . . ?
N2 C7 C8 C9 -165.5(6) . . . . ?
N3 C8 C9 C10 -1.3(12) . . . . ?
C7 C8 C9 C10 -177.6(8) . . . . ?
C8 C9 C10 C11 2.5(15) . . . . ?
C9 C10 C11 C12 -2.4(15) . . . . ?
C8 N3 C12 C11 0.1(10) . . . . ?
Cu1 N3 C12 C11 -175.2(6) . . . . ?
C10 C11 C12 N3 1.1(13) . . . . ?
C7 N2 C13 C15 153.2(5) . . . . ?
C6 N2 C13 C15 14.0(7) . . . . ?
C7 N2 C13 C14 -29.2(7) . . . . ?
C6 N2 C13 C14 -168.4(5) . . . . ?
C15 C13 C14 C15 1.1(9) . . . 2_777 ?
N2 C13 C14 C15 -176.7(5) . . . 2_777 ?
C14 C13 C15 C14 -1.1(9) . . . 2_777 ?
N2 C13 C15 C14 176.6(5) . . . 2_777 ?
C27 N4 C16 C17 1.0(9) . . . . ?
Cu1 N4 C16 C17 168.9(5) . . . . ?
N4 C16 C17 C18 -1.2(10) . . . . ?
C16 C17 C18 C19 2.7(10) . . . . ?
C17 C18 C19 C27 -4.0(9) . . . . ?
C17 C18 C19 C20 179.8(6) . . . . ?
C18 C19 C20 C21 175.8(6) . . . . ?
C27 C19 C20 C21 -0.3(9) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C20 C21 C22 C26 2.4(9) . . . . ?
C20 C21 C22 C23 -178.2(6) . . . . ?
C26 C22 C23 C24 2.2(9) . . . . ?
C21 C22 C23 C24 -177.2(7) . . . . ?
C22 C23 C24 C25 -1.7(11) . . . . ?
C26 N5 C25 C24 3.5(10) . . . . ?
Cu1 N5 C25 C24 -168.3(5) . . . . ?
C23 C24 C25 N5 -1.2(12) . . . . ?
C25 N5 C26 C22 -2.9(8) . . . . ?
Cu1 N5 C26 C22 170.2(4) . . . . ?
C25 N5 C26 C27 -180.0(5) . . . . ?
Cu1 N5 C26 C27 -6.9(6) . . . . ?
C23 C22 C26 N5 0.1(8) . . . . ?
C21 C22 C26 N5 179.6(5) . . . . ?
C23 C22 C26 C27 177.0(5) . . . . ?
C21 C22 C26 C27 -3.5(8) . . . . ?
C16 N4 C27 C19 -2.6(8) . . . . ?
Cu1 N4 C27 C19 -172.6(4) . . . . ?
C16 N4 C27 C26 178.7(5) . . . . ?
Cu1 N4 C27 C26 8.7(6) . . . . ?
C18 C19 C27 N4 4.1(8) . . . . ?
C20 C19 C27 N4 -179.5(5) . . . . ?
C18 C19 C27 C26 -177.2(5) . . . . ?
C20 C19 C27 C26 -0.8(8) . . . . ?
N5 C26 C27 N4 -1.4(7) . . . . ?
C22 C26 C27 N4 -178.5(5) . . . . ?
N5 C26 C27 C19 179.9(5) . . . . ?
C22 C26 C27 C19 2.8(8) . . . . ?
Cu1 O1 C28 N6 160.3(9) . . . . ?
C29 N6 C28 O1 -175.0(15) . . . . ?
C30 N6 C28 O1 -5.5(19) . . . . ?
