#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343480.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_4343480
loop_
_publ_author_name
'Wu, Xialu'
'Ding, Nini'
'Zhang, Wenhua'
'Xue, Fei'
'Hor, T. S. Andy'
_publ_section_title
;
 Spacer-Directed Selective Assembly of Copper Square or Hexagon and
 Ring-Stacks or Coordination Nanotubes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6680
_journal_page_last               6686
_journal_paper_doi               10.1021/ic502552y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C78 H92 Cl4 Cu4 N12 O32'
_chemical_formula_weight         2105.60
_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                105.772(2)
_cell_angle_beta                 95.212(3)
_cell_angle_gamma                96.396(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1195(9)
_cell_length_b                   17.584(2)
_cell_length_c                   18.791(2)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.87
_cell_volume                     2231.7(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29400
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10212
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0450
_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)+(0.0735P)²+1.4814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                8260
_reflns_number_total             10212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502552y_si_002.cif
_cod_data_source_block           c384
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343476--4343480.cif.
;
_cod_original_cell_volume        2231.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343480
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 0.47041(5) -0.143206(19) 0.679686(18) 0.01650(10) Uani 1 1 d . . .
Cu2 Cu 1.10938(5) 0.300867(19) 0.977915(18) 0.01675(10) Uani 1 1 d . . .
O1 O 0.5448(3) -0.04300(11) 0.75806(11) 0.0196(4) Uani 1 1 d . . .
O2 O 0.8047(3) -0.09757(13) 0.77814(14) 0.0347(6) Uani 1 1 d . . .
O3 O -0.0419(3) -0.26669(12) 0.93476(11) 0.0190(4) Uani 1 1 d . . .
O4 O 0.2295(3) -0.30998(12) 0.96300(11) 0.0220(4) Uani 1 1 d . . .
O5 O 0.1969(3) -0.10696(14) 0.63529(12) 0.0264(5) Uani 1 1 d D . .
H5X H 0.107(4) -0.1447(15) 0.6164(19) 0.032 Uiso 1 1 d D . .
O6 O 1.4014(3) 0.26580(15) 0.96452(14) 0.0329(5) Uani 1 1 d D . .
H6X H 1.499(3) 0.275(2) 0.9963(13) 0.039 Uiso 1 1 d D . .
H6Y H 1.427(4) 0.253(2) 0.9201(7) 0.039 Uiso 1 1 d D . .
N1 N 0.9890(3) 0.19297(14) 0.91421(13) 0.0206(5) Uani 1 1 d . . .
N2 N 0.3603(3) -0.19226(14) 0.75394(13) 0.0187(5) Uani 1 1 d . . .
N3 N 0.4500(3) -0.24354(15) 0.59651(13) 0.0206(5) Uani 1 1 d . . .
N4 N 0.5898(3) -0.09685(14) 0.60519(13) 0.0180(5) Uani 1 1 d . . .
N5 N 1.2219(3) 0.40969(14) 1.04023(13) 0.0181(5) Uani 1 1 d . . .
N6 N 1.0929(3) 0.35862(14) 0.89820(13) 0.0191(5) Uani 1 1 d . . .
C1 C 0.7138(4) -0.04076(17) 0.78819(17) 0.0210(6) Uani 1 1 d . . .
C2 C 0.8094(4) 0.18146(18) 0.88197(17) 0.0236(6) Uani 1 1 d . . .
H2 H 0.7443 0.2265 0.8863 0.028 Uiso 1 1 calc R . .
C3 C 0.7140(4) 0.10706(18) 0.84256(17) 0.0233(6) Uani 1 1 d . . .
H3 H 0.5857 0.1013 0.8206 0.028 Uiso 1 1 calc R . .
C4 C 0.8074(4) 0.04112(17) 0.83542(16) 0.0216(6) Uani 1 1 d . . .
C5 C 0.9929(5) 0.05260(19) 0.8706(2) 0.0338(8) Uani 1 1 d . . .
H5 H 1.0604 0.0084 0.8679 0.041 Uiso 1 1 calc R . .
C6 C 1.0777(5) 0.12868(19) 0.9092(2) 0.0332(8) Uani 1 1 d . . .
H6A H 1.2043 0.1359 0.9334 0.040 Uiso 1 1 calc R . .
C7 C 0.4576(4) -0.23548(18) 0.78962(17) 0.0236(6) Uani 1 1 d . . .
H7 H 0.5783 -0.2474 0.7757 0.028 Uiso 1 1 calc R . .
C8 C 0.3883(4) -0.26301(19) 0.84545(17) 0.0241(6) Uani 1 1 d . . .
H8 H 0.4615 -0.2926 0.8700 0.029 Uiso 1 1 calc R . .
C9 C 0.2108(4) -0.24716(16) 0.86566(15) 0.0174(5) Uani 1 1 d . . .
C10 C 0.1107(4) -0.20232(17) 0.82952(17) 0.0221(6) Uani 1 1 d . . .
H10 H -0.0102 -0.1895 0.8426 0.026 Uiso 1 1 calc R . .
C11 C 0.1894(4) -0.17662(18) 0.77436(17) 0.0230(6) Uani 1 1 d . . .
H11 H 0.1194 -0.1463 0.7495 0.028 Uiso 1 1 calc R . .
C12 C 0.1295(4) -0.27686(15) 0.92570(15) 0.0174(5) Uani 1 1 d . . .
C13 C 0.3800(4) -0.31699(18) 0.59745(18) 0.0258(6) Uani 1 1 d . . .
H13 H 0.3417 -0.3239 0.6427 0.031 Uiso 1 1 calc R . .
C14 C 0.3601(5) -0.38381(19) 0.53583(19) 0.0299(7) Uani 1 1 d . . .
C15 C 0.4105(4) -0.3713(2) 0.47002(18) 0.0300(7) Uani 1 1 d . . .
H15 H 0.3940 -0.4149 0.4260 0.036 Uiso 1 1 calc R . .
C16 C 0.4847(4) -0.2959(2) 0.46779(17) 0.0272(7) Uani 1 1 d . . .
H16 H 0.5209 -0.2875 0.4228 0.033 Uiso 1 1 calc R . .
C17 C 0.5054(4) -0.23276(18) 0.53250(16) 0.0214(6) Uani 1 1 d . . .
C18 C 0.5864(4) -0.14999(18) 0.53781(16) 0.0205(6) Uani 1 1 d . . .
C19 C 0.6554(4) -0.1263(2) 0.47951(17) 0.0266(7) Uani 1 1 d . . .
H19 H 0.6546 -0.1641 0.4325 0.032 Uiso 1 1 calc R . .
C20 C 0.7260(4) -0.0465(2) 0.49066(18) 0.0281(7) Uani 1 1 d . . .
H20 H 0.7730 -0.0297 0.4508 0.034 Uiso 1 1 calc R . .
C21 C 0.7286(4) 0.00882(19) 0.55906(17) 0.0235(6) Uani 1 1 d . . .
C22 C 0.6560(4) -0.01997(18) 0.61490(16) 0.0210(6) Uani 1 1 d . . .
H22 H 0.6536 0.0169 0.6622 0.025 Uiso 1 1 calc R . .
C23 C 0.2832(6) -0.4643(2) 0.5423(2) 0.0413(9) Uani 1 1 d . . .
H23A H 0.2696 -0.5038 0.4933 0.062 Uiso 1 1 calc R . .
H23B H 0.1585 -0.4620 0.5604 0.062 Uiso 1 1 calc R . .
H23C H 0.3712 -0.4796 0.5774 0.062 Uiso 1 1 calc R . .
C24 C 0.8054(4) 0.09567(19) 0.57442(19) 0.0285(7) Uani 1 1 d . . .
H24A H 0.9330 0.1066 0.6026 0.043 Uiso 1 1 calc R . .
H24B H 0.7208 0.1284 0.6036 0.043 Uiso 1 1 calc R . .
H24C H 0.8127 0.1086 0.5271 0.043 Uiso 1 1 calc R . .
C25 C 1.2955(4) 0.42824(17) 1.11217(16) 0.0203(6) Uani 1 1 d . . .
H25 H 1.2876 0.3876 1.1367 0.024 Uiso 1 1 calc R . .
C26 C 1.3828(4) 0.50457(18) 1.15224(17) 0.0227(6) Uani 1 1 d . . .
C27 C 1.3873(4) 0.56315(18) 1.11488(18) 0.0250(6) Uani 1 1 d . . .
H27 H 1.4449 0.6162 1.1403 0.030 Uiso 1 1 calc R . .
C28 C 1.3089(4) 0.54488(17) 1.04131(18) 0.0234(6) Uani 1 1 d . . .
H28 H 1.3100 0.5851 1.0162 0.028 Uiso 1 1 calc R . .
C29 C 1.2279(4) 0.46624(17) 1.00438(16) 0.0185(6) Uani 1 1 d . . .
C30 C 1.1486(4) 0.43808(17) 0.92482(16) 0.0188(6) Uani 1 1 d . . .
C31 C 1.1330(4) 0.48781(18) 0.87900(17) 0.0231(6) Uani 1 1 d . . .
H31 H 1.1736 0.5436 0.8983 0.028 Uiso 1 1 calc R . .
C32 C 1.0579(4) 0.4551(2) 0.80513(18) 0.0267(7) Uani 1 1 d . . .
H32 H 1.0449 0.4887 0.7735 0.032 Uiso 1 1 calc R . .
C33 C 1.0011(4) 0.3733(2) 0.77702(17) 0.0255(6) Uani 1 1 d . . .
C34 C 1.0228(4) 0.32776(18) 0.82613(17) 0.0236(6) Uani 1 1 d . . .
H34 H 0.9860 0.2716 0.8077 0.028 Uiso 1 1 calc R . .
C35 C 1.4653(5) 0.5221(2) 1.23252(17) 0.0292(7) Uani 1 1 d . . .
H35A H 1.5524 0.5726 1.2473 0.044 Uiso 1 1 calc R . .
H35B H 1.5351 0.4789 1.2386 0.044 Uiso 1 1 calc R . .
H35C H 1.3621 0.5264 1.2639 0.044 Uiso 1 1 calc R . .
C36 C 0.9179(5) 0.3339(2) 0.69713(19) 0.0362(8) Uani 1 1 d . . .
H36A H 0.9173 0.3742 0.6699 0.054 Uiso 1 1 calc R . .
H36B H 0.7871 0.3086 0.6954 0.054 Uiso 1 1 calc R . .
H36C H 0.9951 0.2934 0.6741 0.054 Uiso 1 1 calc R . .
C37 C 0.1419(5) -0.0312(2) 0.6709(2) 0.0342(8) Uani 1 1 d . . .
H37A H 0.0824 -0.0346 0.7151 0.051 Uiso 1 1 calc R . .
H37B H 0.0509 -0.0168 0.6361 0.051 Uiso 1 1 calc R . .
H37C H 0.2548 0.0095 0.6857 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.36666(10) 0.20607(4) 0.73481(4) 0.02360(16) Uani 1 1 d . . .
O7 O 0.4821(4) 0.14904(15) 0.69984(13) 0.0390(6) Uani 1 1 d . . .
O8 O 0.1787(4) 0.16693(16) 0.7328(2) 0.0578(9) Uani 1 1 d . . .
O9 O 0.3582(5) 0.26657(16) 0.69740(15) 0.0481(7) Uani 1 1 d . . .
O10 O 0.4452(4) 0.24312(15) 0.81140(13) 0.0374(6) Uani 1 1 d . . .
Cl2 Cl 0.11754(12) 0.39708(5) 0.31711(4) 0.02997(18) Uani 1 1 d D . .
O11 O 0.0924(9) 0.4785(3) 0.3471(4) 0.047(2) Uani 0.503(5) 1 d PDU A 1
O12 O -0.0019(7) 0.3465(3) 0.3425(3) 0.0351(13) Uani 0.503(5) 1 d PDU A 1
O13 O 0.3155(7) 0.3926(4) 0.3425(4) 0.081(2) Uani 0.503(5) 1 d PDU A 1
O14 O 0.1017(10) 0.3798(3) 0.2381(3) 0.067(2) Uani 0.503(5) 1 d PDU A 1
O11A O 0.1708(8) 0.4799(3) 0.3454(3) 0.0366(17) Uani 0.497(5) 1 d PDU A 2
O12A O 0.1154(10) 0.3631(3) 0.3806(3) 0.065(2) Uani 0.497(5) 1 d PDU A 2
O13A O 0.2252(8) 0.3585(3) 0.2665(3) 0.0498(16) Uani 0.497(5) 1 d PDU A 2
O14A O -0.0856(6) 0.3827(3) 0.2845(3) 0.0567(18) Uani 0.497(5) 1 d PDU A 2
O1S O 0.0709(4) 0.23519(16) 0.42596(15) 0.0398(6) Uani 1 1 d . . .
H1S H 0.0840 0.2676 0.4006 0.060 Uiso 1 1 calc R . .
C1S C 0.0384(5) 0.2765(3) 0.4992(2) 0.0446(9) Uani 1 1 d . . .
H3S1 H 0.1021 0.2536 0.5354 0.067 Uiso 1 1 calc R . .
H3S2 H -0.0988 0.2711 0.5025 0.067 Uiso 1 1 calc R . .
H3S3 H 0.0896 0.3331 0.5103 0.067 Uiso 1 1 calc R . .
O2S O 0.3739(10) 1.0625(3) 0.0392(3) 0.0750(14) Uani 0.693(6) 1 d PDU B 1
H2S H 0.4931 1.0695 0.0492 0.113 Uiso 0.693(6) 1 calc PR B 1
C2S C 0.3080(14) 0.9787(4) -0.0037(4) 0.0785(15) Uani 0.693(6) 1 d PDU B 1
H2S1 H 0.3143 0.9725 -0.0568 0.118 Uiso 0.693(6) 1 calc PR B 1
H2S2 H 0.1762 0.9637 0.0040 0.118 Uiso 0.693(6) 1 calc PR B 1
H2S3 H 0.3897 0.9441 0.0133 0.118 Uiso 0.693(6) 1 calc PR B 1
C3S C 0.541(3) 1.0043(8) 0.0430(7) 0.0767(15) Uani 0.307(6) 1 d PDU B -2
H3S4 H 0.5641 0.9957 0.0923 0.115 Uiso 0.307(6) 1 calc PR B -2
H3S5 H 0.4280 1.0311 0.0406 0.115 Uiso 0.307(6) 1 calc PR B -2
H3S6 H 0.6518 1.0377 0.0347 0.115 Uiso 0.307(6) 1 calc PR B -2
O3S O 0.510(2) 0.9281(7) -0.0138(6) 0.0775(16) Uani 0.307(6) 1 d PDU B -2
H3S H 0.5516 0.8933 0.0040 0.116 Uiso 0.307(6) 1 calc PR B -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
O1 Cu1 N3 168.35(9) . .
O1 Cu1 N2 89.42(9) . .
N3 Cu1 N2 97.24(10) . .
O1 Cu1 N4 91.36(9) . .
N3 Cu1 N4 81.62(10) . .
N2 Cu1 N4 177.58(10) . .
O1 Cu1 O5 94.50(8) . .
N3 Cu1 O5 94.14(9) . .
N2 Cu1 O5 97.17(9) . .
N4 Cu1 O5 85.05(9) . .
O3 Cu2 N5 92.74(9) 2_657 .
O3 Cu2 N1 87.75(9) 2_657 .
N5 Cu2 N1 178.13(10) . .
O3 Cu2 N6 157.96(9) 2_657 .
N5 Cu2 N6 81.33(10) . .
N1 Cu2 N6 97.55(10) . .
O3 Cu2 O6 103.30(9) 2_657 .
N5 Cu2 O6 90.94(9) . .
N1 Cu2 O6 90.70(9) . .
N6 Cu2 O6 98.04(10) . .
C1 O1 Cu1 109.46(18) . .
C12 O3 Cu2 109.11(17) . 2_657
C37 O5 Cu1 120.34(19) . .
C2 N1 C6 117.9(3) . .
C2 N1 Cu2 120.5(2) . .
C6 N1 Cu2 121.2(2) . .
C11 N2 C7 117.6(2) . .
C11 N2 Cu1 119.55(19) . .
C7 N2 Cu1 122.60(19) . .
C13 N3 C17 118.9(3) . .
C13 N3 Cu1 126.7(2) . .
C17 N3 Cu1 114.3(2) . .
C22 N4 C18 119.4(2) . .
C22 N4 Cu1 126.5(2) . .
C18 N4 Cu1 113.96(19) . .
C25 N5 C29 120.0(3) . .
C25 N5 Cu2 124.89(19) . .
C29 N5 Cu2 115.0(2) . .
C34 N6 C30 118.9(3) . .
C34 N6 Cu2 127.6(2) . .
C30 N6 Cu2 113.40(19) . .
O2 C1 O1 125.3(3) . .
O2 C1 C4 120.0(3) . .
O1 C1 C4 114.6(3) . .
N1 C2 C3 123.0(3) . .
C2 C3 C4 119.1(3) . .
C3 C4 C5 118.1(3) . .
C3 C4 C1 121.1(3) . .
C5 C4 C1 120.8(3) . .
C6 C5 C4 119.2(3) . .
N1 C6 C5 122.6(3) . .
N2 C7 C8 122.4(3) . .
C7 C8 C9 119.5(3) . .
C10 C9 C8 118.3(3) . .
C10 C9 C12 120.6(3) . .
C8 C9 C12 121.1(3) . .
C11 C10 C9 118.8(3) . .
N2 C11 C10 123.3(3) . .
O4 C12 O3 123.9(3) . .
O4 C12 C9 119.7(2) . .
O3 C12 C9 116.4(2) . .
N3 C13 C14 123.6(3) . .
C15 C14 C13 116.8(3) . .
C15 C14 C23 123.2(3) . .
C13 C14 C23 120.0(3) . .
C16 C15 C14 120.6(3) . .
C15 C16 C17 118.9(3) . .
N3 C17 C16 121.2(3) . .
N3 C17 C18 114.7(3) . .
C16 C17 C18 124.1(3) . .
N4 C18 C19 120.8(3) . .
N4 C18 C17 115.0(2) . .
C19 C18 C17 124.2(3) . .
C18 C19 C20 119.2(3) . .
C21 C20 C19 120.7(3) . .
C20 C21 C22 116.5(3) . .
C20 C21 C24 122.9(3) . .
C22 C21 C24 120.6(3) . .
N4 C22 C21 123.4(3) . .
N5 C25 C26 122.7(3) . .
C25 C26 C27 117.0(3) . .
C25 C26 C35 120.7(3) . .
C27 C26 C35 122.3(3) . .
C28 C27 C26 120.7(3) . .
C27 C28 C29 118.9(3) . .
N5 C29 C28 120.8(3) . .
N5 C29 C30 115.0(2) . .
C28 C29 C30 124.2(3) . .
N6 C30 C31 121.1(3) . .
N6 C30 C29 114.9(2) . .
C31 C30 C29 123.9(3) . .
C32 C31 C30 119.2(3) . .
C31 C32 C33 120.1(3) . .
C34 C33 C32 117.1(3) . .
C34 C33 C36 120.1(3) . .
C32 C33 C36 122.8(3) . .
N6 C34 C33 123.5(3) . .
O7 Cl1 O8 109.55(17) . .
O7 Cl1 O9 110.41(16) . .
O8 Cl1 O9 109.38(19) . .
O7 Cl1 O10 109.99(15) . .
O8 Cl1 O10 108.70(19) . .
O9 Cl1 O10 108.78(16) . .
O13A Cl2 O12 113.4(3) . .
O13A Cl2 O11A 115.7(3) . .
O12 Cl2 O11A 129.6(3) . .
O13A Cl2 O14 48.2(3) . .
O12 Cl2 O14 114.6(3) . .
O11A Cl2 O14 106.1(4) . .
O13A Cl2 O11 134.5(3) . .
O12 Cl2 O11 112.0(3) . .
O11A Cl2 O11 22.8(3) . .
O14 Cl2 O11 108.2(3) . .
O13A Cl2 O13 61.5(3) . .
O12 Cl2 O13 109.4(3) . .
O11A Cl2 O13 84.8(4) . .
O14 Cl2 O13 106.6(3) . .
O11 Cl2 O13 105.6(3) . .
O13A Cl2 O12A 110.7(3) . .
O12 Cl2 O12A 41.3(3) . .
O11A Cl2 O12A 108.1(3) . .
O14 Cl2 O12A 145.5(3) . .
O11 Cl2 O12A 105.0(4) . .
O13 Cl2 O12A 72.8(3) . .
O13A Cl2 O14A 110.4(3) . .
O12 Cl2 O14A 63.9(3) . .
O11A Cl2 O14A 107.5(3) . .
O14 Cl2 O14A 69.4(4) . .
O11 Cl2 O14A 86.8(4) . .
O13 Cl2 O14A 167.6(3) . .
O12A Cl2 O14A 103.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.948(2) .
Cu1 N3 1.995(2) .
Cu1 N2 2.002(2) .
Cu1 N4 2.007(2) .
Cu1 O5 2.273(2) .
Cu2 O3 1.9747(19) 2_657
Cu2 N5 1.986(2) .
Cu2 N1 1.996(2) .
Cu2 N6 2.027(2) .
Cu2 O6 2.250(2) .
O1 C1 1.274(4) .
O2 C1 1.231(4) .
O3 C12 1.273(3) .
O3 Cu2 1.9747(19) 2_657
O4 C12 1.249(3) .
O5 C37 1.433(4) .
N1 C2 1.333(4) .
N1 C6 1.341(4) .
N2 C11 1.343(4) .
N2 C7 1.348(4) .
N3 C13 1.337(4) .
N3 C17 1.353(4) .
N4 C22 1.339(4) .
N4 C18 1.350(4) .
N5 C25 1.342(4) .
N5 C29 1.343(4) .
N6 C34 1.340(4) .
N6 C30 1.349(4) .
C1 C4 1.513(4) .
C2 C3 1.380(4) .
C3 C4 1.381(4) .
C4 C5 1.389(4) .
C5 C6 1.376(5) .
C7 C8 1.377(4) .
C8 C9 1.388(4) .
C9 C10 1.385(4) .
C9 C12 1.501(4) .
C10 C11 1.377(4) .
C13 C14 1.391(4) .
C14 C15 1.385(5) .
C14 C23 1.500(5) .
C15 C16 1.385(5) .
C16 C17 1.389(4) .
C17 C18 1.478(4) .
C18 C19 1.384(4) .
C19 C20 1.389(5) .
C20 C21 1.382(5) .
C21 C22 1.397(4) .
C21 C24 1.504(4) .
C25 C26 1.391(4) .
C26 C27 1.395(4) .
C26 C35 1.504(4) .
C27 C28 1.380(4) .
C28 C29 1.398(4) .
C29 C30 1.477(4) .
C30 C31 1.390(4) .
C31 C32 1.381(4) .
C32 C33 1.390(5) .
C33 C34 1.386(4) .
C33 C36 1.505(4) .
Cl1 O7 1.427(2) .
Cl1 O8 1.427(3) .
Cl1 O9 1.429(3) .
Cl1 O10 1.439(2) .
Cl2 O13A 1.359(4) .
Cl2 O12 1.371(4) .
Cl2 O11A 1.402(5) .
Cl2 O14 1.423(5) .
Cl2 O11 1.427(5) .
Cl2 O13 1.464(5) .
Cl2 O12A 1.473(5) .
Cl2 O14A 1.485(4) .
O1S C1S 1.424(5) .
O2S C2S 1.475(5) .
C3S O3S 1.449(5) .
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
O5 H5X O1S 0.845(10) 1.856(12) 2.697(3) 174(4) 2_556
O6 H6X O4 0.846(10) 1.975(18) 2.772(3) 157(3) 2_757
O6 H6Y O10 0.846(10) 2.020(13) 2.846(4) 165(4) 1_655
O1S H1S O12A 0.84 1.81 2.610(5) 158.3 .
O1S H1S O12 0.84 2.09 2.881(5) 156.4 .
