#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:21:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179891 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018783.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_7018783
loop_
_publ_author_name
'Kong, Ling-Wei'
'Ma, Ming-Liang'
'Wu, Liang-Chun'
'Zhao, Xiao-Li'
'Guo, Fang'
'Jiang, Biao'
'Wen, Ke'
_publ_section_title
;
 Carboxylic acid functionalized ortho-linked
 oxacalix[2]benzene[2]pyrazine: synthesis, structure, hydrogen bond and
 metal directed self-assembly.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5625
_journal_page_last               5633
_journal_paper_doi               10.1039/c2dt11283c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C64 H72 Cl4 Cu2 N12 O26'
_chemical_formula_weight         1694.22
_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                70.1160(10)
_cell_angle_beta                 85.990(4)
_cell_angle_gamma                71.108(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3423(3)
_cell_length_b                   13.8845(4)
_cell_length_c                   15.2876(4)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.31
_cell_volume                     1762.53(9)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20573
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8694
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+2.7904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                5524
_reflns_number_total             6171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11283c.txt
_cod_data_source_block           z_5
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7018783
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
Cu1 Cu 0.63216(4) 0.62330(3) 1.01243(2) 0.02110(11) Uani 1 1 d .
Cl1 Cl 0.72707(10) 0.44115(6) 1.04841(5) 0.0380(2) Uani 1 1 d .
Cl2 Cl 0.48539(9) 0.80269(6) 0.96251(5) 0.03136(18) Uani 1 1 d .
O1 O 0.8508(2) 0.38126(15) 0.79288(13) 0.0230(4) Uani 1 1 d .
O2 O 0.9986(2) 0.53438(16) 0.74568(13) 0.0246(4) Uani 1 1 d .
O3 O 0.4865(2) 0.70455(15) 0.67090(12) 0.0217(4) Uani 1 1 d .
O4 O 0.3895(2) 0.56045(16) 0.62603(13) 0.0240(4) Uani 1 1 d .
O5 O 0.9332(3) 0.1731(2) 0.63581(19) 0.0485(6) Uani 1 1 d .
H5A H 0.8855 0.1284 0.6495 0.073 Uiso 1 1 calc R
O6 O 0.8119(3) 0.2163(2) 0.75355(17) 0.0439(6) Uani 1 1 d .
O7 O 0.5958(3) 0.87900(19) 0.60009(15) 0.0388(5) Uani 1 1 d .
O8 O 0.6927(3) 0.89631(18) 0.46071(15) 0.0388(5) Uani 1 1 d .
H8A H 0.7169 0.9454 0.4699 0.058 Uiso 1 1 calc R
O9 O 0.8155(2) 0.65058(18) 1.07396(15) 0.0355(5) Uani 1 1 d .
O10 O 0.7894(3) 0.04817(17) 0.46157(14) 0.0339(5) Uani 1 1 d .
N1 N 0.6960(3) 0.63801(18) 0.87980(15) 0.0224(5) Uani 1 1 d .
N2 N 0.7473(2) 0.62800(18) 0.70196(15) 0.0211(5) Uani 1 1 d .
N3 N 0.6242(2) 0.46452(18) 0.70374(15) 0.0211(5) Uani 1 1 d .
N4 N 0.4761(2) 0.40345(18) 0.86648(15) 0.0211(5) Uani 1 1 d .
N5 N 0.8038(3) 0.7975(3) 1.1112(2) 0.0445(7) Uani 1 1 d .
N6 N 0.8862(3) 0.1685(2) 0.3533(2) 0.0473(7) Uani 1 1 d .
C1 C 0.9626(3) 0.3211(2) 0.6634(2) 0.0258(6) Uani 1 1 d .
C2 C 1.0623(3) 0.3309(2) 0.5906(2) 0.0296(6) Uani 1 1 d .
H2A H 1.0814 0.2833 0.5557 0.035 Uiso 1 1 calc R
C3 C 1.1330(3) 0.4083(3) 0.5689(2) 0.0297(6) Uani 1 1 d .
H3A H 1.2004 0.4139 0.5193 0.036 Uiso 1 1 calc R
C4 C 1.1063(3) 0.4781(2) 0.6190(2) 0.0265(6) Uani 1 1 d .
H4A H 1.1551 0.5317 0.6037 0.032 Uiso 1 1 calc R
C5 C 1.0089(3) 0.4698(2) 0.69132(19) 0.0234(6) Uani 1 1 d .
C6 C 0.9356(3) 0.3928(2) 0.71356(19) 0.0236(6) Uani 1 1 d .
C7 C 0.4306(3) 0.6402(2) 0.46655(19) 0.0241(6) Uani 1 1 d .
H7A H 0.3904 0.5924 0.4522 0.029 Uiso 1 1 calc R
C8 C 0.4465(3) 0.6331(2) 0.55792(18) 0.0216(5) Uani 1 1 d .
C9 C 0.5011(3) 0.7046(2) 0.57957(18) 0.0199(5) Uani 1 1 d .
C10 C 0.5498(3) 0.7804(2) 0.50944(19) 0.0211(5) Uani 1 1 d .
C11 C 0.5349(3) 0.7859(2) 0.41749(19) 0.0235(6) Uani 1 1 d .
H11A H 0.5671 0.8374 0.3687 0.028 Uiso 1 1 calc R
C12 C 0.4739(3) 0.7176(2) 0.39644(19) 0.0263(6) Uani 1 1 d .
H12A H 0.4617 0.7240 0.3333 0.032 Uiso 1 1 calc R
C13 C 0.8568(3) 0.5869(2) 0.76758(19) 0.0213(5) Uani 1 1 d .
C14 C 0.8365(3) 0.5920(2) 0.85654(19) 0.0231(6) Uani 1 1 d .
H14A H 0.9199 0.5636 0.9002 0.028 Uiso 1 1 calc R
C15 C 0.5820(3) 0.6771(2) 0.81653(18) 0.0225(6) Uani 1 1 d .
H15A H 0.4816 0.7090 0.8320 0.027 Uiso 1 1 calc R
C16 C 0.6107(3) 0.6709(2) 0.72816(18) 0.0199(5) Uani 1 1 d .
C17 C 0.4742(3) 0.4953(2) 0.70659(18) 0.0204(5) Uani 1 1 d .
C18 C 0.6981(3) 0.4064(2) 0.78490(19) 0.0204(5) Uani 1 1 d .
C19 C 0.6268(3) 0.3736(2) 0.86754(19) 0.0212(5) Uani 1 1 d .
H19A H 0.6849 0.3305 0.9241 0.025 Uiso 1 1 calc R
C20 C 0.3969(3) 0.4656(2) 0.78568(18) 0.0217(5) Uani 1 1 d .
H20A H 0.2893 0.4884 0.7833 0.026 Uiso 1 1 calc R
C21 C 0.8943(3) 0.2320(2) 0.6896(2) 0.0296(6) Uani 1 1 d .
C22 C 0.6133(3) 0.8570(2) 0.52977(19) 0.0242(6) Uani 1 1 d .
C23 C 0.8549(5) 0.8908(4) 1.0808(3) 0.0608(11) Uani 1 1 d .
H23A H 0.9023 0.8977 1.1333 0.073 Uiso 1 1 calc R
H23B H 0.7700 0.9579 1.0523 0.073 Uiso 1 1 calc R
C24 C 0.9711(6) 0.8673(4) 1.0088(4) 0.0660(12) Uani 1 1 d .
H24A H 0.9588 0.9330 0.9536 0.079 Uiso 1 1 calc R
H24B H 1.0755 0.8414 1.0358 0.079 Uiso 1 1 calc R
C25 C 0.9387(5) 0.7806(3) 0.9827(3) 0.0487(9) Uani 1 1 d .
H25A H 1.0339 0.7244 0.9787 0.058 Uiso 1 1 calc R
H25B H 0.8811 0.8118 0.9222 0.058 Uiso 1 1 calc R
C26 C 0.8456(4) 0.7338(3) 1.0605(2) 0.0349(7) Uani 1 1 d .
C27 C 0.6976(5) 0.7839(4) 1.1840(3) 0.0550(10) Uani 1 1 d .
H27A H 0.6771 0.7160 1.1948 0.083 Uiso 1 1 calc R
H27B H 0.6030 0.8445 1.1653 0.083 Uiso 1 1 calc R
H27C H 0.7407 0.7820 1.2415 0.083 Uiso 1 1 calc R
C28 C 0.8190(3) 0.0960(2) 0.3803(2) 0.0345(7) Uani 1 1 d .
C29 C 0.7733(5) 0.0761(3) 0.2942(2) 0.0590(12) Uani 1 1 d .
H29A H 0.8075 -0.0020 0.3028 0.071 Uiso 1 1 calc R
H29B H 0.6622 0.1056 0.2818 0.071 Uiso 1 1 calc R
C30 C 0.8533(5) 0.1355(4) 0.2167(3) 0.0637(12) Uani 1 1 d .
H30A H 0.9431 0.0842 0.2002 0.076 Uiso 1 1 calc R
H30B H 0.7847 0.1779 0.1607 0.076 Uiso 1 1 calc R
C31 C 0.8990(5) 0.2074(4) 0.2527(3) 0.0634(12) Uani 1 1 d .
H31A H 1.0045 0.2047 0.2370 0.076 Uiso 1 1 calc R
H31B H 0.8318 0.2829 0.2253 0.076 Uiso 1 1 calc R
C32 C 0.9434(5) 0.2029(3) 0.4144(3) 0.0565(10) Uani 1 1 d .
H32A H 0.9214 0.1658 0.4783 0.085 Uiso 1 1 calc R
H32B H 0.8960 0.2811 0.3991 0.085 Uiso 1 1 calc R
H32C H 1.0532 0.1862 0.4088 0.085 Uiso 1 1 calc R
O3W O 0.8187(3) 0.02570(19) 0.65153(17) 0.0439(6) Uani 1 1 d .
H3WA H 0.8056 0.0288 0.5960 0.066 Uiso 1 1 d R
H3WB H 0.7486 -0.0003 0.6755 0.066 Uiso 1 1 d R
O2W O 0.6821(6) 0.0849(3) 0.8891(3) 0.0936(12) Uani 1 1 d D
H2WA H 0.718(8) 0.134(4) 0.851(4) 0.140 Uiso 1 1 d D
H2WB H 0.700(9) 0.034(4) 0.865(4) 0.140 Uiso 1 1 d D
O1W O 0.6175(6) 0.9678(5) 0.7836(4) 0.142(2) Uani 1 1 d .
H1WA H 0.5961 0.9400 0.7467 0.213 Uiso 1 1 d R
H1WB H 0.7030 0.9376 0.8132 0.213 Uiso 1 1 d 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
N4 Cu1 N1 164.31(9) 2_667 .
N4 Cu1 O9 92.41(9) 2_667 .
N1 Cu1 O9 103.18(9) . .
N4 Cu1 Cl1 87.55(7) 2_667 .
N1 Cu1 Cl1 88.18(7) . .
O9 Cu1 Cl1 99.55(6) . .
N4 Cu1 Cl2 90.74(7) 2_667 .
N1 Cu1 Cl2 89.75(7) . .
O9 Cu1 Cl2 94.44(6) . .
Cl1 Cu1 Cl2 165.96(3) . .
C18 O1 C6 120.0(2) . .
C13 O2 C5 117.5(2) . .
C16 O3 C9 120.8(2) . .
C17 O4 C8 119.5(2) . .
C21 O5 H5A 109.5 . .
C22 O8 H8A 109.5 . .
C26 O9 Cu1 130.2(2) . .
C15 N1 C14 119.0(2) . .
C15 N1 Cu1 114.88(18) . .
C14 N1 Cu1 124.60(19) . .
C16 N2 C13 115.2(2) . .
C18 N3 C17 115.2(2) . .
C19 N4 C20 119.1(2) . .
C19 N4 Cu1 120.16(18) . 2_667
C20 N4 Cu1 119.99(18) . 2_667
C26 N5 C27 122.6(3) . .
C26 N5 C23 115.3(3) . .
C27 N5 C23 121.6(3) . .
C28 N6 C32 123.2(3) . .
C28 N6 C31 112.7(3) . .
C32 N6 C31 124.0(3) . .
C2 C1 C6 118.4(3) . .
C2 C1 C21 120.1(3) . .
C6 C1 C21 121.4(3) . .
C3 C2 C1 121.0(3) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C2 C3 C4 120.2(3) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 120.0(3) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.6(3) . .
C4 C5 O2 117.4(2) . .
C6 C5 O2 121.7(2) . .
C5 C6 O1 117.7(2) . .
C5 C6 C1 119.9(2) . .
O1 C6 C1 121.9(2) . .
C12 C7 C8 119.1(3) . .
C12 C7 H7A 120.4 . .
C8 C7 H7A 120.4 . .
C7 C8 C9 120.9(2) . .
C7 C8 O4 117.4(2) . .
C9 C8 O4 121.2(2) . .
C8 C9 C10 120.1(2) . .
C8 C9 O3 116.6(2) . .
C10 C9 O3 122.9(2) . .
C9 C10 C11 118.4(2) . .
C9 C10 C22 122.0(2) . .
C11 C10 C22 119.6(2) . .
C12 C11 C10 120.9(3) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C7 C12 C11 120.4(3) . .
C7 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
N2 C13 O2 117.4(2) . .
N2 C13 C14 124.3(2) . .
O2 C13 C14 118.3(2) . .
N1 C14 C13 118.4(2) . .
N1 C14 H14A 120.8 . .
C13 C14 H14A 120.8 . .
N1 C15 C16 119.6(2) . .
N1 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
N2 C16 O3 121.0(2) . .
N2 C16 C15 123.4(2) . .
O3 C16 C15 115.4(2) . .
N3 C17 O4 118.7(2) . .
N3 C17 C20 124.2(2) . .
O4 C17 C20 117.1(2) . .
N3 C18 O1 120.7(2) . .
N3 C18 C19 123.4(2) . .
O1 C18 C19 115.8(2) . .
N4 C19 C18 119.2(2) . .
N4 C19 H19A 120.4 . .
C18 C19 H19A 120.4 . .
N4 C20 C17 118.8(2) . .
N4 C20 H20A 120.6 . .
C17 C20 H20A 120.6 . .
O6 C21 O5 123.6(3) . .
O6 C21 C1 123.7(3) . .
O5 C21 C1 112.7(3) . .
O7 C22 O8 124.2(3) . .
O7 C22 C10 124.9(3) . .
O8 C22 C10 110.9(2) . .
N5 C23 C24 103.3(3) . .
N5 C23 H23A 111.1 . .
C24 C23 H23A 111.1 . .
N5 C23 H23B 111.1 . .
C24 C23 H23B 111.1 . .
H23A C23 H23B 109.1 . .
C25 C24 C23 105.0(3) . .
C25 C24 H24A 110.7 . .
C23 C24 H24A 110.7 . .
C25 C24 H24B 110.7 . .
C23 C24 H24B 110.7 . .
H24A C24 H24B 108.8 . .
C24 C25 C26 104.6(3) . .
C24 C25 H25A 110.8 . .
C26 C25 H25A 110.8 . .
C24 C25 H25B 110.8 . .
C26 C25 H25B 110.8 . .
H25A C25 H25B 108.9 . .
O9 C26 N5 126.2(3) . .
O9 C26 C25 125.5(3) . .
N5 C26 C25 108.3(3) . .
N5 C27 H27A 109.5 . .
N5 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N5 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O10 C28 N6 128.1(3) . .
O10 C28 C29 122.7(3) . .
N6 C28 C29 109.1(3) . .
C30 C29 C28 103.5(4) . .
C30 C29 H29A 111.1 . .
C28 C29 H29A 111.1 . .
C30 C29 H29B 111.1 . .
C28 C29 H29B 111.1 . .
H29A C29 H29B 109.0 . .
C31 C30 C29 105.5(4) . .
C31 C30 H30A 110.6 . .
C29 C30 H30A 110.6 . .
C31 C30 H30B 110.6 . .
C29 C30 H30B 110.6 . .
H30A C30 H30B 108.8 . .
N6 C31 C30 106.4(3) . .
N6 C31 H31A 110.4 . .
C30 C31 H31A 110.4 . .
N6 C31 H31B 110.4 . .
C30 C31 H31B 110.4 . .
H31A C31 H31B 108.6 . .
N6 C32 H32A 109.5 . .
N6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
H3WA O3W H3WB 97.7 . .
H2WA O2W H2WB 105.5(16) . .
H1WA O1W H1WB 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.025(2) 2_667
Cu1 N1 2.034(2) .
Cu1 O9 2.203(2) .
Cu1 Cl1 2.2704(8) .
Cu1 Cl2 2.3040(8) .
O1 C18 1.358(3) .
O1 C6 1.392(3) .
O2 C13 1.370(3) .
O2 C5 1.394(3) .
O3 C16 1.358(3) .
O3 C9 1.393(3) .
O4 C17 1.370(3) .
O4 C8 1.393(3) .
O5 C21 1.305(4) .
O5 H5A 0.8400 .
O6 C21 1.206(4) .
O7 C22 1.201(3) .
O8 C22 1.313(3) .
O8 H8A 0.8400 .
O9 C26 1.223(4) .
O10 C28 1.254(4) .
N1 C15 1.333(4) .
N1 C14 1.343(4) .
N2 C16 1.319(3) .
N2 C13 1.325(4) .
N3 C18 1.321(4) .
N3 C17 1.328(3) .
N4 C19 1.332(3) .
N4 C20 1.344(4) .
N4 Cu1 2.025(2) 2_667
N5 C26 1.317(4) .
N5 C27 1.443(5) .
N5 C23 1.443(5) .
N6 C28 1.292(4) .
N6 C32 1.387(5) .
N6 C31 1.457(5) .
C1 C2 1.399(4) .
C1 C6 1.405(4) .
C1 C21 1.495(4) .
C2 C3 1.374(4) .
C2 H2A 0.9500 .
C3 C4 1.383(4) .
C3 H3A 0.9500 .
C4 C5 1.379(4) .
C4 H4A 0.9500 .
C5 C6 1.387(4) .
C7 C12 1.380(4) .
C7 C8 1.382(4) .
C7 H7A 0.9500 .
C8 C9 1.389(4) .
C9 C10 1.392(4) .
C10 C11 1.396(4) .
C10 C22 1.496(4) .
C11 C12 1.382(4) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.382(4) .
C14 H14A 0.9500 .
C15 C16 1.385(4) .
C15 H15A 0.9500 .
C17 C20 1.373(4) .
C18 C19 1.391(4) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C23 C24 1.531(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.510(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.513(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.546(6) .
C29 C30 1.501(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.471(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O3W H3WA 0.8504 .
O3W H3WB 0.8500 .
O2W H2WA 0.873(10) .
O2W H2WB 0.871(10) .
O1W H1WA 0.8501 .
O1W H1WB 0.8500 .
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
N4 Cu1 O9 C26 -109.6(3) 2_667
N1 Cu1 O9 C26 72.1(3) .
Cl1 Cu1 O9 C26 162.5(3) .
Cl2 Cu1 O9 C26 -18.6(3) .
N4 Cu1 N1 C15 37.7(4) 2_667
O9 Cu1 N1 C15 -148.60(19) .
Cl1 Cu1 N1 C15 112.02(19) .
Cl2 Cu1 N1 C15 -54.10(19) .
N4 Cu1 N1 C14 -127.9(3) 2_667
O9 Cu1 N1 C14 45.7(2) .
Cl1 Cu1 N1 C14 -53.7(2) .
Cl2 Cu1 N1 C14 140.2(2) .
C6 C1 C2 C3 0.3(4) .
C21 C1 C2 C3 -176.2(3) .
C1 C2 C3 C4 0.0(4) .
C2 C3 C4 C5 0.2(4) .
C3 C4 C5 C6 -0.8(4) .
C3 C4 C5 O2 173.4(2) .
C13 O2 C5 C4 135.5(3) .
C13 O2 C5 C6 -50.4(3) .
C4 C5 C6 O1 173.7(2) .
O2 C5 C6 O1 -0.3(4) .
C4 C5 C6 C1 1.2(4) .
O2 C5 C6 C1 -172.7(2) .
C18 O1 C6 C5 114.4(3) .
C18 O1 C6 C1 -73.2(3) .
C2 C1 C6 C5 -0.9(4) .
C21 C1 C6 C5 175.6(3) .
C2 C1 C6 O1 -173.1(2) .
C21 C1 C6 O1 3.4(4) .
C12 C7 C8 C9 1.9(4) .
C12 C7 C8 O4 174.5(2) .
C17 O4 C8 C7 135.8(3) .
C17 O4 C8 C9 -51.6(3) .
C7 C8 C9 C10 -4.2(4) .
O4 C8 C9 C10 -176.5(2) .
C7 C8 C9 O3 168.3(2) .
O4 C8 C9 O3 -4.1(4) .
C16 O3 C9 C8 113.7(3) .
C16 O3 C9 C10 -74.1(3) .
C8 C9 C10 C11 3.3(4) .
O3 C9 C10 C11 -168.6(2) .
C8 C9 C10 C22 -178.3(2) .
O3 C9 C10 C22 9.7(4) .
C9 C10 C11 C12 -0.3(4) .
C22 C10 C11 C12 -178.7(2) .
C8 C7 C12 C11 1.1(4) .
C10 C11 C12 C7 -1.9(4) .
C16 N2 C13 O2 175.3(2) .
C16 N2 C13 C14 -3.5(4) .
C5 O2 C13 N2 -39.2(3) .
C5 O2 C13 C14 139.6(3) .
C15 N1 C14 C13 -0.1(4) .
Cu1 N1 C14 C13 165.01(19) .
N2 C13 C14 N1 2.5(4) .
O2 C13 C14 N1 -176.3(2) .
C14 N1 C15 C16 -0.9(4) .
Cu1 N1 C15 C16 -167.47(19) .
C13 N2 C16 O3 -172.4(2) .
C13 N2 C16 C15 2.3(4) .
C9 O3 C16 N2 -6.4(4) .
C9 O3 C16 C15 178.4(2) .
N1 C15 C16 N2 -0.2(4) .
N1 C15 C16 O3 174.8(2) .
C18 N3 C17 O4 176.7(2) .
C18 N3 C17 C20 -3.6(4) .
C8 O4 C17 N3 -30.6(3) .
C8 O4 C17 C20 149.7(2) .
C17 N3 C18 O1 -172.0(2) .
C17 N3 C18 C19 3.5(4) .
C6 O1 C18 N3 -15.8(4) .
C6 O1 C18 C19 168.4(2) .
C20 N4 C19 C18 -0.8(4) .
Cu1 N4 C19 C18 -170.80(18) 2_667
N3 C18 C19 N4 -1.4(4) .
O1 C18 C19 N4 174.3(2) .
C19 N4 C20 C17 0.7(4) .
Cu1 N4 C20 C17 170.68(19) 2_667
N3 C17 C20 N4 1.7(4) .
O4 C17 C20 N4 -178.7(2) .
C2 C1 C21 O6 177.3(3) .
C6 C1 C21 O6 0.8(5) .
C2 C1 C21 O5 -2.9(4) .
C6 C1 C21 O5 -179.3(3) .
C9 C10 C22 O7 -18.7(4) .
C11 C10 C22 O7 159.7(3) .
C9 C10 C22 O8 160.6(3) .
C11 C10 C22 O8 -21.1(4) .
C26 N5 C23 C24 -11.5(5) .
C27 N5 C23 C24 176.6(4) .
N5 C23 C24 C25 17.7(5) .
C23 C24 C25 C26 -17.9(5) .
Cu1 O9 C26 N5 95.9(4) .
Cu1 O9 C26 C25 -84.6(4) .
C27 N5 C26 O9 -8.5(6) .
C23 N5 C26 O9 179.7(4) .
C27 N5 C26 C25 171.9(3) .
C23 N5 C26 C25 0.1(4) .
C24 C25 C26 O9 -168.0(4) .
C24 C25 C26 N5 11.6(4) .
C32 N6 C28 O10 2.6(5) .
C31 N6 C28 O10 -179.1(3) .
C32 N6 C28 C29 -178.8(3) .
C31 N6 C28 C29 -0.5(4) .
O10 C28 C29 C30 -171.0(3) .
N6 C28 C29 C30 10.3(4) .
C28 C29 C30 C31 -15.6(4) .
C28 N6 C31 C30 -9.8(5) .
C32 N6 C31 C30 168.5(4) .
C29 C30 C31 N6 15.7(5) .
