#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343479.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_4343479
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            'C84 H84 Cl4 Cu4 N12 O27'
_chemical_formula_weight         2089.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.596(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.797(6)
_cell_length_b                   31.115(10)
_cell_length_c                   15.688(5)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      3.08
_cell_volume                     9677(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27731
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.7422
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8533
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0727
_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)+(0.1035P)²+72.6899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                7052
_reflns_number_total             8533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502552y_si_004.cif
_cod_data_source_block           b645a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               4343479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.78741(2) 0.118975(15) 0.19004(3) 0.02528(13) Uani 1 1 d . . .
Cu2 Cu 0.26971(2) 0.145218(15) 0.15339(3) 0.02549(13) Uani 1 1 d . . .
O1 O 0.75783(15) -0.06391(9) -0.27469(19) 0.0306(7) Uani 1 1 d . . .
O2 O 0.75124(16) -0.08409(9) -0.14005(19) 0.0320(8) Uani 1 1 d . . .
O3 O 0.69476(14) 0.13373(9) 0.1229(2) 0.0311(7) Uani 1 1 d . . .
O4 O 0.65310(15) 0.13927(9) 0.23802(19) 0.0307(7) Uani 1 1 d . . .
N1 N 0.80248(18) 0.09840(10) 0.0642(2) 0.0277(9) Uani 1 1 d . . .
N2 N 0.33793(18) 0.13658(11) 0.0686(2) 0.0285(9) Uani 1 1 d . . .
N3 N 0.82093(18) 0.17948(11) 0.2044(2) 0.0269(8) Uani 1 1 d . . .
N4 N 0.88212(17) 0.10821(12) 0.2678(2) 0.0282(9) Uani 1 1 d . . .
N5 N 0.27663(16) 0.20921(10) 0.1588(2) 0.0243(8) Uani 1 1 d . . .
N6 N 0.17990(17) 0.16014(11) 0.0651(2) 0.0258(8) Uani 1 1 d . . .
C1 C 0.8204(2) 0.12810(13) 0.0124(3) 0.0305(11) Uani 1 1 d . . .
H1 H 0.8291 0.1567 0.0340 0.037 Uiso 1 1 calc R . .
C2 C 0.8264(3) 0.11837(13) -0.0698(3) 0.0356(11) Uani 1 1 d . . .
H2 H 0.8399 0.1398 -0.1040 0.043 Uiso 1 1 calc R . .
C3 C 0.8127(2) 0.07699(14) -0.1030(3) 0.0359(11) Uani 1 1 d . . .
H3 H 0.8171 0.0698 -0.1597 0.043 Uiso 1 1 calc R . .
C4 C 0.7923(2) 0.04614(13) -0.0524(3) 0.0320(11) Uani 1 1 d . . .
C5 C 0.7893(2) 0.05824(13) 0.0324(3) 0.0282(10) Uani 1 1 d . . .
H5 H 0.7775 0.0372 0.0689 0.034 Uiso 1 1 calc R . .
C6 C 0.7758(2) 0.00199(13) -0.0842(3) 0.0319(11) Uani 1 1 d . . .
H6 H 0.7725 -0.0189 -0.0415 0.038 Uiso 1 1 calc R . .
C7 C 0.7649(2) -0.01097(13) -0.1678(3) 0.0320(11) Uani 1 1 d . . .
H7 H 0.7624 0.0103 -0.2122 0.038 Uiso 1 1 calc R . .
C8 C 0.7566(2) -0.05632(13) -0.1962(3) 0.0289(10) Uani 1 1 d . . .
C9 C 0.4039(2) 0.14285(14) 0.1049(3) 0.0336(11) Uani 1 1 d . . .
H9 H 0.4184 0.1556 0.1625 0.040 Uiso 1 1 calc R . .
C10 C 0.4531(2) 0.13234(14) 0.0658(3) 0.0319(11) Uani 1 1 d . . .
C11 C 0.4302(3) 0.1144(2) -0.0194(3) 0.0497(15) Uani 1 1 d . . .
H11 H 0.4612 0.1068 -0.0507 0.060 Uiso 1 1 calc R . .
C12 C 0.3624(3) 0.1077(2) -0.0575(3) 0.0526(16) Uani 1 1 d . . .
H12 H 0.3464 0.0957 -0.1157 0.063 Uiso 1 1 calc R . .
C13 C 0.3180(2) 0.11806(14) -0.0126(3) 0.0337(11) Uani 1 1 d . . .
H13 H 0.2715 0.1120 -0.0394 0.040 Uiso 1 1 calc R . .
C14 C 0.5244(2) 0.13732(15) 0.1178(3) 0.0335(11) Uani 1 1 d . . .
H14 H 0.5325 0.1456 0.1784 0.040 Uiso 1 1 calc R . .
C15 C 0.5782(2) 0.13190(14) 0.0926(3) 0.0314(11) Uani 1 1 d . . .
H15 H 0.5728 0.1256 0.0316 0.038 Uiso 1 1 calc R . .
C16 C 0.6478(2) 0.13527(12) 0.1558(3) 0.0266(10) Uani 1 1 d . . .
C17 C 0.7851(2) 0.21461(14) 0.1660(3) 0.0331(11) Uani 1 1 d . . .
H17 H 0.7404 0.2109 0.1276 0.040 Uiso 1 1 calc R . .
C18 C 0.8117(3) 0.25561(15) 0.1812(4) 0.0430(13) Uani 1 1 d . . .
C19 C 0.8768(3) 0.26005(16) 0.2377(4) 0.0503(14) Uani 1 1 d . . .
H19 H 0.8962 0.2879 0.2500 0.060 Uiso 1 1 calc R . .
C20 C 0.9137(3) 0.22471(16) 0.2761(3) 0.0424(13) Uani 1 1 d . . .
H20 H 0.9585 0.2278 0.3146 0.051 Uiso 1 1 calc R . .
C21 C 0.8845(2) 0.18433(14) 0.2579(3) 0.0315(11) Uani 1 1 d . . .
C22 C 0.9191(2) 0.14368(15) 0.2939(3) 0.0305(10) Uani 1 1 d . . .
C23 C 0.9845(2) 0.14044(18) 0.3504(3) 0.0394(12) Uani 1 1 d . . .
H23 H 1.0103 0.1657 0.3705 0.047 Uiso 1 1 calc R . .
C24 C 1.0120(2) 0.1010(2) 0.3770(3) 0.0449(14) Uani 1 1 d . . .
H24 H 1.0571 0.0990 0.4151 0.054 Uiso 1 1 calc R . .
C25 C 0.9749(2) 0.06430(19) 0.3492(3) 0.0431(13) Uani 1 1 d . . .
C26 C 0.9091(2) 0.06948(16) 0.2932(3) 0.0359(12) Uani 1 1 d . . .
H26 H 0.8824 0.0446 0.2724 0.043 Uiso 1 1 calc R . .
C27 C 0.7695(3) 0.29349(16) 0.1365(5) 0.0650(19) Uani 1 1 d . . .
H27A H 0.7681 0.3149 0.1818 0.097 Uiso 1 1 calc R . .
H27B H 0.7236 0.2838 0.1053 0.097 Uiso 1 1 calc R . .
H27C H 0.7895 0.3064 0.0934 0.097 Uiso 1 1 calc R . .
C28 C 1.0033(3) 0.0196(2) 0.3763(4) 0.0602(17) Uani 1 1 d . . .
H28A H 1.0304 0.0108 0.3379 0.090 Uiso 1 1 calc R . .
H28B H 0.9661 -0.0007 0.3696 0.090 Uiso 1 1 calc R . .
H28C H 1.0317 0.0201 0.4388 0.090 Uiso 1 1 calc R . .
C29 C 0.3314(2) 0.23209(14) 0.2049(3) 0.0289(10) Uani 1 1 d . . .
H29 H 0.3692 0.2170 0.2422 0.035 Uiso 1 1 calc R . .
C30 C 0.3355(2) 0.27656(13) 0.2005(3) 0.0300(10) Uani 1 1 d . . .
C31 C 0.2792(2) 0.29793(14) 0.1455(3) 0.0339(11) Uani 1 1 d . . .
H31 H 0.2797 0.3283 0.1400 0.041 Uiso 1 1 calc R . .
C32 C 0.2226(2) 0.27468(14) 0.0987(3) 0.0354(12) Uani 1 1 d . . .
H32 H 0.1839 0.2892 0.0620 0.043 Uiso 1 1 calc R . .
C33 C 0.2225(2) 0.23047(13) 0.1056(3) 0.0259(10) Uani 1 1 d . . .
C34 C 0.1673(2) 0.20232(13) 0.0560(3) 0.0246(9) Uani 1 1 d . . .
C35 C 0.1048(2) 0.21778(15) 0.0030(3) 0.0333(11) Uani 1 1 d . . .
H35 H 0.0956 0.2477 -0.0020 0.040 Uiso 1 1 calc R . .
C36 C 0.0567(2) 0.18840(16) -0.0418(3) 0.0378(12) Uani 1 1 d . . .
H36 H 0.0138 0.1983 -0.0773 0.045 Uiso 1 1 calc R . .
C37 C 0.0700(2) 0.14477(16) -0.0358(3) 0.0331(11) Uani 1 1 d . . .
C38 C 0.1324(2) 0.13207(14) 0.0199(3) 0.0293(10) Uani 1 1 d . . .
H38 H 0.1421 0.1022 0.0266 0.035 Uiso 1 1 calc R . .
C39 C 0.3985(2) 0.30004(14) 0.2513(3) 0.0373(12) Uani 1 1 d . . .
H39A H 0.4008 0.3275 0.2219 0.056 Uiso 1 1 calc R . .
H39B H 0.4380 0.2826 0.2526 0.056 Uiso 1 1 calc R . .
H39C H 0.3979 0.3053 0.3126 0.056 Uiso 1 1 calc R . .
C40 C 0.0186(2) 0.11210(19) -0.0855(3) 0.0457(14) Uani 1 1 d . . .
H40A H -0.0264 0.1211 -0.0851 0.069 Uiso 1 1 calc R . .
H40B H 0.0293 0.0840 -0.0563 0.069 Uiso 1 1 calc R . .
H40C H 0.0197 0.1100 -0.1474 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.15924(6) 0.05731(4) 0.83609(7) 0.0381(3) Uani 1 1 d . . .
O5 O 0.1552(2) 0.10203(12) 0.8273(3) 0.0610(12) Uani 1 1 d . . .
O6 O 0.2285(2) 0.04279(14) 0.8544(3) 0.0626(12) Uani 1 1 d . . .
O7 O 0.11893(19) 0.03612(12) 0.7570(2) 0.0510(10) Uani 1 1 d . . .
O8 O 0.1362(2) 0.04442(12) 0.9105(2) 0.0520(10) Uani 1 1 d . . .
Cl2 Cl 0.58160(13) 0.24204(7) 0.99649(16) 0.0507(4) Uani 0.620(4) 1 d PDU A 1
O9 O 0.5833(3) 0.28420(13) 0.9624(3) 0.0555(8) Uani 0.620(4) 1 d PDU A 1
O10 O 0.6339(2) 0.21629(16) 0.9796(3) 0.0548(8) Uani 0.620(4) 1 d PDU A 1
O11 O 0.5172(2) 0.22288(16) 0.9496(3) 0.0559(9) Uani 0.620(4) 1 d PDU A 1
O12 O 0.5910(3) 0.24164(17) 1.0902(3) 0.0564(8) Uani 0.620(4) 1 d PDU A 1
Cl2X Cl 0.5769(2) 0.24394(12) 1.0052(3) 0.0526(5) Uani 0.380(4) 1 d PDU A 2
O9X O 0.5900(4) 0.28961(16) 1.0053(5) 0.0538(9) Uani 0.380(4) 1 d PDU A 2
O10X O 0.6380(3) 0.2206(2) 1.0249(5) 0.0549(9) Uani 0.380(4) 1 d PDU A 2
O11X O 0.5313(4) 0.2314(2) 0.9207(4) 0.0570(9) Uani 0.380(4) 1 d PDU A 2
O12X O 0.5441(3) 0.2360(2) 1.0733(4) 0.0533(9) Uani 0.380(4) 1 d PDU A 2
O1S O 0.5566(3) 0.0832(4) 0.8802(7) 0.0985(15) Uani 0.50 1 d PDU B 1
H1S H 0.5580 0.0593 0.9055 0.148 Uiso 0.50 1 calc PR B 1
C1S C 0.6233(3) 0.0956(6) 0.8822(4) 0.0978(15) Uani 0.50 1 d PDU B 1
H1S1 H 0.6566 0.0761 0.9224 0.117 Uiso 0.50 1 calc PR B 1
H1S2 H 0.6324 0.1252 0.9059 0.117 Uiso 0.50 1 calc PR B 1
C2S C 0.6306(6) 0.0936(7) 0.7885(5) 0.0958(18) Uani 0.50 1 d PDU B 1
H2S1 H 0.6297 0.0635 0.7695 0.144 Uiso 0.50 1 calc PR B 1
H2S2 H 0.6735 0.1067 0.7889 0.144 Uiso 0.50 1 calc PR B 1
H2S3 H 0.5933 0.1093 0.7468 0.144 Uiso 0.50 1 calc PR B 1
O2S O 0.5543(4) 0.0278(5) -0.0085(8) 0.1389(15) Uani 0.50 1 d PDU C 1
H2S H 0.5250 0.0355 0.0154 0.208 Uiso 0.50 1 calc PR C 1
C3S C 0.6143(5) 0.0151(7) 0.0593(6) 0.1358(12) Uani 0.50 1 d PDU C 1
H3S1 H 0.6494 0.0374 0.0661 0.163 Uiso 0.50 1 calc PR C 1
H3S2 H 0.6315 -0.0120 0.0415 0.163 Uiso 0.50 1 calc PR C 1
C4S C 0.5998(9) 0.0087(8) 0.1485(8) 0.1362(15) Uani 0.50 1 d PDU C 1
H4S1 H 0.6412 -0.0002 0.1942 0.204 Uiso 0.50 1 calc PR C 1
H4S2 H 0.5652 -0.0135 0.1417 0.204 Uiso 0.50 1 calc PR C 1
H4S3 H 0.5836 0.0358 0.1666 0.204 Uiso 0.50 1 calc PR C 1
O2W O 0.4968(9) 0.1634(5) 0.8318(10) 0.054(3) Uani 0.25 1 d P D 2
O1W O 0.5502(9) 0.1495(5) 0.8271(10) 0.054(3) Uani 0.25 1 d P E 3
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
O3 Cu1 O1 90.86(12) . 6_556
O3 Cu1 N3 95.36(13) . .
O1 Cu1 N3 157.36(14) 6_556 .
O3 Cu1 N4 174.39(14) . .
O1 Cu1 N4 90.96(14) 6_556 .
N3 Cu1 N4 81.00(14) . .
O3 Cu1 N1 88.24(13) . .
O1 Cu1 N1 98.18(13) 6_556 .
N3 Cu1 N1 103.74(14) . .
N4 Cu1 N1 96.75(14) . .
O2 Cu2 O4 95.67(12) 5_655 2_655
O2 Cu2 N5 171.55(13) 5_655 .
O4 Cu2 N5 91.57(12) 2_655 .
O2 Cu2 N6 91.16(13) 5_655 .
O4 Cu2 N6 164.27(14) 2_655 .
N5 Cu2 N6 80.75(13) . .
O2 Cu2 N2 88.87(13) 5_655 .
O4 Cu2 N2 90.30(13) 2_655 .
N5 Cu2 N2 95.44(14) . .
N6 Cu2 N2 104.01(14) . .
C8 O1 Cu1 122.8(3) . 6
C8 O2 Cu2 131.1(3) . 5_655
C16 O3 Cu1 124.1(3) . .
C16 O4 Cu2 133.6(3) . 2_655
C5 N1 C1 118.3(4) . .
C5 N1 Cu1 122.6(3) . .
C1 N1 Cu1 118.8(3) . .
C9 N2 C13 116.8(4) . .
C9 N2 Cu2 119.1(3) . .
C13 N2 Cu2 123.1(3) . .
C21 N3 C17 119.4(4) . .
C21 N3 Cu1 114.9(3) . .
C17 N3 Cu1 125.7(3) . .
C22 N4 C26 120.1(4) . .
C22 N4 Cu1 114.6(3) . .
C26 N4 Cu1 125.3(3) . .
C29 N5 C33 118.8(3) . .
C29 N5 Cu2 125.9(3) . .
C33 N5 Cu2 115.2(3) . .
C34 N6 C38 119.4(3) . .
C34 N6 Cu2 114.2(3) . .
C38 N6 Cu2 126.3(3) . .
N1 C1 C2 122.3(4) . .
C1 C2 C3 119.5(4) . .
C2 C3 C4 119.4(5) . .
C3 C4 C5 117.7(4) . .
C3 C4 C6 122.3(4) . .
C5 C4 C6 120.0(4) . .
N1 C5 C4 122.7(4) . .
C7 C6 C4 125.0(4) . .
C6 C7 C8 124.1(4) . .
O1 C8 O2 125.8(4) . .
O1 C8 C7 116.1(4) . .
O2 C8 C7 118.1(4) . .
N2 C9 C10 125.6(4) . .
C9 C10 C11 115.8(4) . .
C9 C10 C14 119.1(4) . .
C11 C10 C14 124.9(5) . .
C12 C11 C10 119.2(5) . .
C13 C12 C11 120.6(5) . .
N2 C13 C12 122.0(4) . .
C15 C14 C10 129.1(4) . .
C14 C15 C16 122.5(4) . .
O3 C16 O4 126.3(4) . .
O3 C16 C15 116.8(4) . .
O4 C16 C15 117.0(4) . .
N3 C17 C18 122.0(4) . .
C17 C18 C19 117.7(5) . .
C17 C18 C27 119.7(5) . .
C19 C18 C27 122.6(5) . .
C20 C19 C18 120.7(4) . .
C19 C20 C21 118.9(4) . .
N3 C21 C20 121.2(4) . .
N3 C21 C22 114.6(4) . .
C20 C21 C22 124.3(4) . .
N4 C22 C23 120.0(4) . .
N4 C22 C21 114.8(4) . .
C23 C22 C21 125.2(4) . .
C24 C23 C22 120.1(5) . .
C23 C24 C25 120.5(4) . .
C24 C25 C26 117.0(5) . .
C24 C25 C28 122.6(4) . .
C26 C25 C28 120.4(5) . .
N4 C26 C25 122.3(5) . .
N5 C29 C30 123.4(4) . .
C29 C30 C31 117.0(4) . .
C29 C30 C39 120.9(4) . .
C31 C30 C39 122.1(4) . .
C32 C31 C30 119.9(4) . .
C33 C32 C31 119.9(4) . .
N5 C33 C32 121.1(4) . .
N5 C33 C34 114.0(3) . .
C32 C33 C34 124.9(4) . .
N6 C34 C35 121.1(4) . .
N6 C34 C33 115.7(3) . .
C35 C34 C33 123.2(4) . .
C36 C35 C34 118.3(4) . .
C35 C36 C37 121.1(4) . .
C36 C37 C38 117.0(4) . .
C36 C37 C40 122.0(4) . .
C38 C37 C40 121.0(4) . .
N6 C38 C37 123.0(4) . .
O5 Cl1 O7 111.7(2) . .
O5 Cl1 O8 109.3(3) . .
O7 Cl1 O8 108.8(2) . .
O5 Cl1 O6 110.8(3) . .
O7 Cl1 O6 108.3(2) . .
O8 Cl1 O6 107.7(3) . .
O9 Cl2 O12 112.7(3) . .
O9 Cl2 O10 109.8(3) . .
O12 Cl2 O10 108.1(3) . .
O9 Cl2 O11 108.3(3) . .
O12 Cl2 O11 109.8(3) . .
O10 Cl2 O11 108.2(3) . .
O10X Cl2X O11X 111.3(4) . .
O10X Cl2X O9X 110.5(4) . .
O11X Cl2X O9X 109.9(4) . .
O10X Cl2X O12X 110.0(4) . .
O11X Cl2X O12X 107.9(4) . .
O9X Cl2X O12X 107.2(4) . .
O1S C1S C2S 110.3(9) . .
O2S C3S C4S 110.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.951(3) .
Cu1 O1 1.956(3) 6_556
Cu1 N3 1.996(3) .
Cu1 N4 2.007(3) .
Cu1 N1 2.187(4) .
Cu2 O2 1.948(3) 5_655
Cu2 O4 1.965(3) 2_655
Cu2 N5 1.996(3) .
Cu2 N6 2.015(3) .
Cu2 N2 2.235(4) .
O1 C8 1.261(5) .
O1 Cu1 1.956(3) 6
O2 C8 1.263(5) .
O2 Cu2 1.948(3) 5_655
O3 C16 1.236(6) .
O4 C16 1.267(5) .
O4 Cu2 1.965(3) 2_655
N1 C5 1.343(5) .
N1 C1 1.355(6) .
N2 C9 1.331(6) .
N2 C13 1.345(6) .
N3 C21 1.344(5) .
N3 C17 1.357(5) .
N4 C22 1.337(6) .
N4 C26 1.338(6) .
N5 C29 1.353(5) .
N5 C33 1.353(5) .
N6 C34 1.337(5) .
N6 C38 1.349(5) .
C1 C2 1.366(7) .
C2 C3 1.386(6) .
C3 C4 1.390(7) .
C4 C5 1.402(7) .
C4 C6 1.466(6) .
C6 C7 1.325(6) .
C7 C8 1.474(6) .
C9 C10 1.383(7) .
C10 C11 1.393(7) .
C10 C14 1.467(6) .
C11 C12 1.370(7) .
C12 C13 1.359(8) .
C14 C15 1.306(7) .
C15 C16 1.490(6) .
C17 C18 1.382(6) .
C18 C19 1.384(8) .
C18 C27 1.509(7) .
C19 C20 1.372(7) .
C20 C21 1.387(6) .
C21 C22 1.480(6) .
C22 C23 1.384(6) .
C23 C24 1.363(8) .
C24 C25 1.375(8) .
C25 C26 1.395(6) .
C25 C28 1.519(8) .
C29 C30 1.389(6) .
C30 C31 1.395(6) .
C30 C39 1.503(6) .
C31 C32 1.389(6) .
C32 C33 1.380(6) .
C33 C34 1.467(5) .
C34 C35 1.401(6) .
C35 C36 1.380(6) .
C36 C37 1.383(7) .
C37 C38 1.384(6) .
C37 C40 1.510(6) .
Cl1 O5 1.398(4) .
Cl1 O7 1.431(3) .
Cl1 O8 1.447(4) .
Cl1 O6 1.453(4) .
Cl2 O9 1.421(4) .
Cl2 O12 1.423(4) .
Cl2 O10 1.439(5) .
Cl2 O11 1.447(5) .
Cl2X O10X 1.413(6) .
Cl2X O11X 1.431(6) .
Cl2X O9X 1.446(5) .
Cl2X O12X 1.453(6) .
O1S C1S 1.430(5) .
C1S C2S 1.524(5) .
O2S C3S 1.430(5) .
C3S C4S 1.530(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
O1S H1S O2S 0.84 1.69 2.464(18) 152.7 1_556
