#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/02/4340206.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_4340206
loop_
_publ_author_name
'Company, Anna'
'Gómez, Laura'
'López Valbuena, Josep Maria'
'Mas-Ballesté, Ruben'
'Benet-Buchholz, Jordi'
'Llobet, Antoni'
'Costas, Miquel'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Institut Català d'Investigació Química (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Paīsos Catalans 16
    E-43007 Tarragona, Spain
;
_publ_section_title
;
 Isomeric molecular rectangles resulting from self-assembly of dicopper
 complexes of macrocyclic ligands.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2501
_journal_page_last               2508
_journal_paper_doi               10.1021/ic051759k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C81 H115.5 Cl4 Cu4 N14.5 O25'
_chemical_formula_weight         2088.34
_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                 127.805(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.432(5)
_cell_length_b                   12.453(2)
_cell_length_c                   26.216(3)
_cell_measurement_reflns_used    5951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.73
_cell_measurement_theta_min      3.06
_cell_volume                     10687(3)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            78964
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.398790
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.097
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         19778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0687
_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)+(0.1153P)²+37.1288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                14257
_reflns_number_total             19778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051759ksi20051011_104311.cif
_cod_data_source_block           lgl2p9_0m_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C81 H115.50 Cl4 Cu4 N14.50 O25'
_cod_database_code               4340206
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
Cu1 Cu 0.861059(10) 0.89948(3) 0.167175(14) 0.02180(9) Uani 1 1 d .
N1 N 0.83505(7) 1.0450(2) 0.12125(11) 0.0248(4) Uani 1 1 d .
C1 C 0.86781(10) 1.1241(3) 0.14083(15) 0.0298(5) Uani 1 1 d .
H1A H 0.8555 1.1896 0.1150 0.045 Uiso 1 1 calc R
H1B H 0.8865 1.0932 0.1337 0.045 Uiso 1 1 calc R
H1C H 0.8830 1.1416 0.1867 0.045 Uiso 1 1 calc R
O1 O 0.90119(6) 0.95935(18) 0.25395(9) 0.0268(4) Uani 1 1 d .
Cu2 Cu 0.850508(10) 0.80652(3) 0.425000(15) 0.02603(10) Uani 1 1 d .
N2 N 0.82814(7) 0.8339(2) 0.07991(11) 0.0247(4) Uani 1 1 d .
C2 C 0.81108(9) 1.0228(3) 0.05012(13) 0.0286(5) Uani 1 1 d .
H2A H 0.8290 1.0305 0.0374 0.034 Uiso 1 1 calc R
H2B H 0.7885 1.0751 0.0250 0.034 Uiso 1 1 calc R
O2 O 0.92994(7) 0.90986(19) 0.20895(10) 0.0300(4) Uani 1 1 d .
N3 N 0.86672(8) 0.7441(2) 0.20218(11) 0.0261(4) Uani 1 1 d .
C3 C 0.79395(9) 0.9093(3) 0.03567(13) 0.0286(5) Uani 1 1 d .
H3A H 0.7729 0.9042 0.0423 0.034 Uiso 1 1 calc R
H3B H 0.7811 0.8907 -0.0098 0.034 Uiso 1 1 calc R
O3 O 0.90914(7) 0.8387(2) 0.48121(9) 0.0295(4) Uani 1 1 d .
C4 C 0.85437(9) 0.8188(3) 0.05961(14) 0.0304(6) Uani 1 1 d .
H4A H 0.8388 0.7820 0.0178 0.046 Uiso 1 1 calc R
H4B H 0.8783 0.7754 0.0919 0.046 Uiso 1 1 calc R
H4C H 0.8634 0.8889 0.0558 0.046 Uiso 1 1 calc R
N4 N 0.86103(9) 0.6474(3) 0.45260(13) 0.0344(6) Uani 1 1 d .
O4 O 0.88139(7) 0.8941(2) 0.52661(10) 0.0357(5) Uani 1 1 d .
C5 C 0.81319(10) 0.7277(3) 0.08442(14) 0.0302(6) Uani 1 1 d .
H5A H 0.8036 0.6834 0.0462 0.036 Uiso 1 1 calc R
H5B H 0.7900 0.7385 0.0857 0.036 Uiso 1 1 calc R
N5 N 0.79180(8) 0.7709(2) 0.36612(12) 0.0309(5) Uani 1 1 d .
C6 C 0.84787(11) 0.6715(3) 0.14521(15) 0.0325(6) Uani 1 1 d .
H6A H 0.8374 0.6061 0.1521 0.039 Uiso 1 1 calc R
H6B H 0.8688 0.6494 0.1404 0.039 Uiso 1 1 calc R
N6 N 0.83327(8) 0.9529(2) 0.37501(11) 0.0282(5) Uani 1 1 d .
C7 C 0.90864(10) 0.7082(3) 0.25457(16) 0.0336(6) Uani 1 1 d .
H7A H 0.9081 0.6325 0.2644 0.050 Uiso 1 1 calc R
H7B H 0.9198 0.7517 0.2932 0.050 Uiso 1 1 calc R
H7C H 0.9259 0.7164 0.2409 0.050 Uiso 1 1 calc R
C8 C 0.84198(9) 0.7517(2) 0.22671(13) 0.0260(5) Uani 1 1 d .
H8A H 0.8131 0.7639 0.1892 0.031 Uiso 1 1 calc R
H8B H 0.8513 0.8159 0.2547 0.031 Uiso 1 1 calc R
C9 C 0.84358(9) 0.6564(2) 0.26406(13) 0.0265(5) Uani 1 1 d .
C10 C 0.86594(9) 0.6627(2) 0.33127(14) 0.0272(5) Uani 1 1 d .
H10A H 0.8815 0.7254 0.3533 0.033 Uiso 1 1 calc R
C11 C 0.86589(10) 0.5787(3) 0.36661(14) 0.0298(6) Uani 1 1 d .
C12 C 0.84503(12) 0.4843(3) 0.33420(17) 0.0353(6) Uani 1 1 d .
H12A H 0.8457 0.4251 0.3576 0.042 Uiso 1 1 calc R
C13 C 0.82339(12) 0.4768(3) 0.26794(17) 0.0356(6) Uani 1 1 d .
H13A H 0.8097 0.4118 0.2465 0.043 Uiso 1 1 calc R
C14 C 0.82139(10) 0.5628(3) 0.23229(15) 0.0314(6) Uani 1 1 d .
H14A H 0.8050 0.5581 0.1866 0.038 Uiso 1 1 calc R
C15 C 0.80596(9) 1.0918(2) 0.13160(13) 0.0270(5) Uani 1 1 d .
H15A H 0.7833 1.0406 0.1152 0.032 Uiso 1 1 calc R
H15B H 0.7942 1.1589 0.1063 0.032 Uiso 1 1 calc R
C16 C 0.82619(9) 1.1159(2) 0.20173(13) 0.0267(5) Uani 1 1 d .
C17 C 0.84559(11) 1.2143(3) 0.22917(16) 0.0323(6) Uani 1 1 d .
H17A H 0.8435 1.2706 0.2028 0.039 Uiso 1 1 calc R
C18 C 0.86799(12) 1.2291(3) 0.29552(17) 0.0390(7) Uani 1 1 d .
H18A H 0.8811 1.2960 0.3142 0.047 Uiso 1 1 calc R
C20 C 0.85077(10) 1.0500(3) 0.30753(14) 0.0286(5) Uani 1 1 d .
C21 C 0.82765(9) 1.0368(2) 0.24058(14) 0.0271(5) Uani 1 1 d .
H21A H 0.8126 0.9723 0.2213 0.033 Uiso 1 1 calc R
C22 C 0.93258(9) 0.9508(2) 0.25507(12) 0.0258(5) Uani 1 1 d .
C24 C 1.02581(10) 0.9297(3) 0.64747(15) 0.0382(7) Uani 1 1 d .
H24A H 1.0503 0.9041 0.6560 0.046 Uiso 1 1 calc R
C25 C 0.98841(10) 0.8902(3) 0.59531(16) 0.0388(7) Uani 1 1 d .
H25A H 0.9873 0.8382 0.5677 0.047 Uiso 1 1 calc R
C26 C 0.95254(9) 0.9262(3) 0.58318(13) 0.0297(6) Uani 1 1 d .
C27 C 0.95416(9) 1.0026(3) 0.62319(14) 0.0347(7) Uani 1 1 d .
H27A H 0.9297 1.0265 0.6154 0.042 Uiso 1 1 calc R
C28 C 0.99160(10) 1.0443(3) 0.67473(14) 0.0337(6) Uani 1 1 d .
H28A H 0.9926 1.0982 0.7013 0.040 Uiso 1 1 calc R
C29 C 0.91185(9) 0.8844(3) 0.52783(13) 0.0301(6) Uani 1 1 d .
C30 C 0.88356(14) 0.6387(4) 0.52357(16) 0.0451(9) Uani 1 1 d .
H30A H 0.8855 0.5630 0.5354 0.068 Uiso 1 1 calc R
H30B H 0.8689 0.6789 0.5359 0.068 Uiso 1 1 calc R
H30C H 0.9111 0.6684 0.5462 0.068 Uiso 1 1 calc R
C31 C 0.81976(12) 0.5966(3) 0.41935(18) 0.0387(7) Uani 1 1 d .
H31A H 0.8115 0.6012 0.4476 0.046 Uiso 1 1 calc R
H31B H 0.8212 0.5197 0.4113 0.046 Uiso 1 1 calc R
C32 C 0.78790(11) 0.6535(3) 0.35499(16) 0.0362(7) Uani 1 1 d .
H32A H 0.7924 0.6351 0.3231 0.043 Uiso 1 1 calc R
H32B H 0.7601 0.6298 0.3377 0.043 Uiso 1 1 calc R
C33 C 0.77086(11) 0.8054(3) 0.39403(17) 0.0385(7) Uani 1 1 d .
H33A H 0.7412 0.7983 0.3612 0.058 Uiso 1 1 calc R
H33B H 0.7777 0.8805 0.4079 0.058 Uiso 1 1 calc R
H33C H 0.7800 0.7601 0.4312 0.058 Uiso 1 1 calc R
C34 C 0.77569(10) 0.8324(3) 0.30551(14) 0.0356(7) Uani 1 1 d .
H34A H 0.7455 0.8273 0.2753 0.043 Uiso 1 1 calc R
H34B H 0.7866 0.8012 0.2841 0.043 Uiso 1 1 calc R
C35 C 0.78829(10) 0.9483(3) 0.32176(14) 0.0347(6) Uani 1 1 d .
H35A H 0.7817 0.9865 0.2833 0.042 Uiso 1 1 calc R
H35B H 0.7734 0.9834 0.3356 0.042 Uiso 1 1 calc R
C36 C 0.84296(11) 1.0497(3) 0.41528(16) 0.0373(7) Uani 1 1 d .
H36A H 0.8344 1.1142 0.3884 0.056 Uiso 1 1 calc R
H36B H 0.8724 1.0527 0.4502 0.056 Uiso 1 1 calc R
H36C H 0.8284 1.0461 0.4338 0.056 Uiso 1 1 calc R
C37 C 0.88649(11) 0.5905(3) 0.43762(16) 0.0357(7) Uani 1 1 d .
H37A H 0.9123 0.6306 0.4579 0.043 Uiso 1 1 calc R
H37B H 0.8935 0.5181 0.4574 0.043 Uiso 1 1 calc R
C38 C 0.85694(10) 0.9558(3) 0.34917(14) 0.0304(6) Uani 1 1 d .
H38A H 0.8505 0.8895 0.3237 0.036 Uiso 1 1 calc R
H38C H 0.8863 0.9527 0.3864 0.036 Uiso 1 1 calc R
C39 C 1.02752(9) 1.0072(3) 0.68745(12) 0.0275(5) Uani 1 1 d .
C40 C 0.87145(11) 1.1474(3) 0.33463(15) 0.0347(6) Uani 1 1 d .
H40A H 0.8879 1.1576 0.3800 0.042 Uiso 1 1 calc R
Cl1S Cl 0.72421(2) 0.80198(6) 0.12581(3) 0.02865(14) Uani 1 1 d .
O1S O 0.68075(8) 0.8115(2) 0.08723(12) 0.0374(5) Uani 1 1 d .
O2S O 0.73491(13) 0.7932(5) 0.08407(18) 0.0998(19) Uani 1 1 d .
O3S O 0.73885(12) 0.7103(3) 0.16752(18) 0.0716(12) Uani 1 1 d .
O4S O 0.74364(11) 0.8944(2) 0.16551(15) 0.0587(9) Uani 1 1 d .
Cl2S Cl 1.19183(3) 0.58847(6) 0.93282(4) 0.03672(17) Uani 1 1 d .
O5S O 1.14991(11) 0.5974(3) 0.87819(19) 0.0629(9) Uani 1 1 d .
O6S O 1.21530(10) 0.5566(4) 0.91197(15) 0.0619(9) Uani 1 1 d .
O7S O 1.19743(15) 0.5081(2) 0.97642(19) 0.0674(11) Uani 1 1 d .
O8S O 1.20560(13) 0.6890(2) 0.96664(15) 0.0659(11) Uani 1 1 d .
C1L C 1.0316(2) 0.1520(7) 0.5655(3) 0.0798(18) Uani 1 1 d .
H1LA H 1.0359 0.2284 0.5770 0.120 Uiso 1 1 calc R
H1LB H 1.0439 0.1340 0.5445 0.120 Uiso 1 1 calc R
H1LC H 1.0443 0.1087 0.6047 0.120 Uiso 1 1 calc R
N1L N 0.9558(3) 0.1007(12) 0.4871(5) 0.181(5) Uani 1 1 d .
C2L C 0.9898(2) 0.1307(11) 0.5235(4) 0.127(4) Uani 1 1 d .
O1W O 0.9277(8) 0.5170(14) 0.1625(11) 0.133(9) Uani 0.33 1 d P
O3W O 1.0000 0.400(3) 0.2500 0.141(13) Uani 0.33 2 d SP
N1R N 0.9854(18) 0.394(6) 0.595(3) 0.29(4) Uani 0.25 1 d P
C1R C 0.9639(6) 0.3337(16) 0.5809(11) 0.063(5) Uani 0.25 1 d P
C2R C 0.9221(5) 0.3006(14) 0.5338(11) 0.058(5) Uani 0.25 1 d P
H2RA H 0.9040 0.3621 0.5219 0.088 Uiso 0.25 1 calc PR
H2RB H 0.9156 0.2438 0.5521 0.088 Uiso 0.25 1 calc PR
H2RC H 0.9182 0.2733 0.4953 0.088 Uiso 0.25 1 calc PR
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 N2 170.86(9) . .
O1 Cu1 N1 96.35(9) . .
N2 Cu1 N1 86.85(10) . .
O1 Cu1 N3 93.17(9) . .
N2 Cu1 N3 86.44(10) . .
N1 Cu1 N3 160.22(10) . .
O1 Cu1 O2 61.03(8) . .
N2 Cu1 O2 109.87(9) . .
N1 Cu1 O2 105.83(9) . .
N3 Cu1 O2 93.95(9) . .
O1 Cu1 C22 31.07(9) . .
N2 Cu1 C22 139.84(10) . .
N1 Cu1 C22 102.37(10) . .
N3 Cu1 C22 94.72(10) . .
O2 Cu1 C22 29.97(8) . .
C1 N1 C15 110.0(2) . .
C1 N1 C2 108.5(2) . .
C15 N1 C2 107.5(2) . .
C1 N1 Cu1 109.76(19) . .
C15 N1 Cu1 114.96(17) . .
C2 N1 Cu1 105.77(18) . .
C22 O1 Cu1 96.97(16) . .
O3 Cu2 N5 177.70(10) . .
O3 Cu2 N4 91.98(11) . .
N5 Cu2 N4 87.29(12) . .
O3 Cu2 N6 94.73(10) . .
N5 Cu2 N6 85.54(11) . .
N4 Cu2 N6 166.32(10) . .
O3 Cu2 O4 60.01(8) . .
N5 Cu2 O4 122.28(9) . .
N4 Cu2 O4 101.14(10) . .
N6 Cu2 O4 92.53(9) . .
O3 Cu2 C29 30.60(9) . .
N5 Cu2 C29 151.69(10) . .
N4 Cu2 C29 97.91(11) . .
N6 Cu2 C29 93.91(10) . .
O4 Cu2 C29 29.41(9) . .
C4 N2 C3 110.9(2) . .
C4 N2 C5 110.2(2) . .
C3 N2 C5 112.1(2) . .
C4 N2 Cu1 109.17(17) . .
C3 N2 Cu1 106.94(17) . .
C5 N2 Cu1 107.35(16) . .
N1 C2 C3 109.4(2) . .
C22 O2 Cu1 80.50(16) . .
C7 N3 C6 110.0(2) . .
C7 N3 C8 110.0(2) . .
C6 N3 C8 112.9(2) . .
C7 N3 Cu1 116.1(2) . .
C6 N3 Cu1 105.78(18) . .
C8 N3 Cu1 101.91(17) . .
N2 C3 C2 108.4(2) . .
C29 O3 Cu2 98.66(18) . .
C30 N4 C31 108.2(3) . .
C30 N4 C37 106.7(3) . .
C31 N4 C37 112.3(3) . .
C30 N4 Cu2 110.2(2) . .
C31 N4 Cu2 106.3(2) . .
C37 N4 Cu2 113.0(2) . .
C29 O4 Cu2 80.04(17) . .
N2 C5 C6 108.7(2) . .
C32 N5 C33 110.7(3) . .
C32 N5 C34 111.8(2) . .
C33 N5 C34 110.8(3) . .
C32 N5 Cu2 108.0(2) . .
C33 N5 Cu2 110.99(19) . .
C34 N5 Cu2 104.37(19) . .
N3 C6 C5 110.5(3) . .
C36 N6 C35 109.5(3) . .
C36 N6 C38 109.6(3) . .
C35 N6 C38 111.5(2) . .
C36 N6 Cu2 114.88(19) . .
C35 N6 Cu2 107.6(2) . .
C38 N6 Cu2 103.72(18) . .
N3 C8 C9 117.0(2) . .
C14 C9 C10 118.7(3) . .
C14 C9 C8 121.0(3) . .
C10 C9 C8 120.2(3) . .
C11 C10 C9 121.5(3) . .
C12 C11 C10 118.6(3) . .
C12 C11 C37 120.3(3) . .
C10 C11 C37 121.1(3) . .
C13 C12 C11 120.2(3) . .
C12 C13 C14 121.2(3) . .
C13 C14 C9 119.6(3) . .
N1 C15 C16 112.8(2) . .
C21 C16 C17 119.4(3) . .
C21 C16 C15 119.5(3) . .
C17 C16 C15 121.0(3) . .
C18 C17 C16 119.4(3) . .
C40 C18 C17 120.9(3) . .
C21 C20 C40 118.2(3) . .
C21 C20 C38 119.7(3) . .
C40 C20 C38 121.7(3) . .
C16 C21 C20 121.5(3) . .
O2 C22 O1 121.5(2) . .
O2 C22 C39 120.3(3) . 5_776
O1 C22 C39 118.2(2) . 5_776
O2 C22 Cu1 69.53(15) . .
O1 C22 Cu1 51.96(13) . .
C39 C22 Cu1 169.9(2) 5_776 .
C25 C24 C39 119.9(3) . .
C24 C25 C26 120.2(3) . .
C27 C26 C25 120.0(3) . .
C27 C26 C29 118.5(3) . .
C25 C26 C29 121.5(3) . .
C26 C27 C28 119.9(3) . .
C39 C28 C27 120.2(3) . .
O4 C29 O3 121.3(3) . .
O4 C29 C26 120.9(3) . .
O3 C29 C26 117.8(3) . .
O4 C29 Cu2 70.55(16) . .
O3 C29 Cu2 50.74(13) . .
C26 C29 Cu2 168.5(2) . .
N4 C31 C32 110.4(3) . .
N5 C32 C31 108.8(3) . .
N5 C34 C35 109.7(2) . .
N6 C35 C34 108.6(3) . .
C11 C37 N4 114.2(3) . .
N6 C38 C20 118.5(3) . .
C28 C39 C24 119.7(3) . .
C28 C39 C22 119.2(3) . 5_776
C24 C39 C22 121.1(3) . 5_776
C18 C40 C20 120.4(3) . .
O2S Cl1S O4S 108.8(3) . .
O2S Cl1S O1S 108.4(2) . .
O4S Cl1S O1S 110.65(19) . .
O2S Cl1S O3S 110.0(3) . .
O4S Cl1S O3S 107.5(2) . .
O1S Cl1S O3S 111.5(2) . .
O5S Cl2S O7S 111.0(3) . .
O5S Cl2S O6S 109.4(2) . .
O7S Cl2S O6S 107.2(2) . .
O5S Cl2S O8S 109.3(2) . .
O7S Cl2S O8S 108.0(2) . .
O6S Cl2S O8S 111.8(3) . .
N1L C2L C1L 172.0(15) . .
N1R C1R C2R 146(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9643(19) .
Cu1 N2 1.984(2) .
Cu1 N1 2.074(3) .
Cu1 N3 2.092(3) .
Cu1 O2 2.351(2) .
Cu1 C22 2.476(3) .
N1 C1 1.491(4) .
N1 C15 1.506(4) .
N1 C2 1.506(3) .
O1 C22 1.287(3) .
Cu2 O3 1.961(2) .
Cu2 N5 1.973(3) .
Cu2 N4 2.062(3) .
Cu2 N6 2.098(3) .
Cu2 O4 2.397(2) .
Cu2 C29 2.503(3) .
N2 C4 1.486(4) .
N2 C3 1.490(4) .
N2 C5 1.495(4) .
C2 C3 1.521(4) .
O2 C22 1.254(3) .
N3 C7 1.476(4) .
N3 C6 1.493(4) .
N3 C8 1.510(4) .
O3 C29 1.289(3) .
N4 C30 1.489(4) .
N4 C31 1.503(5) .
N4 C37 1.509(5) .
O4 C29 1.248(4) .
C5 C6 1.512(5) .
N5 C32 1.480(5) .
N5 C33 1.500(4) .
N5 C34 1.502(4) .
N6 C36 1.486(4) .
N6 C35 1.495(4) .
N6 C38 1.495(4) .
C8 C9 1.514(4) .
C9 C14 1.400(4) .
C9 C10 1.403(4) .
C10 C11 1.397(4) .
C11 C12 1.397(5) .
C11 C37 1.506(4) .
C12 C13 1.386(5) .
C13 C14 1.390(5) .
C15 C16 1.511(4) .
C16 C21 1.391(4) .
C16 C17 1.399(4) .
C17 C18 1.394(5) .
C18 C40 1.388(5) .
C20 C21 1.401(4) .
C20 C40 1.402(5) .
C20 C38 1.513(4) .
C22 C39 1.491(4) 5_776
C24 C25 1.384(4) .
C24 C39 1.395(4) .
C25 C26 1.390(5) .
C26 C27 1.387(4) .
C26 C29 1.490(4) .
C27 C28 1.390(4) .
C28 C39 1.389(4) .
C31 C32 1.537(6) .
C34 C35 1.504(5) .
C39 C22 1.491(4) 5_776
Cl1S O2S 1.414(3) .
Cl1S O4S 1.424(3) .
Cl1S O1S 1.431(3) .
Cl1S O3S 1.433(3) .
Cl2S O5S 1.425(4) .
Cl2S O7S 1.427(3) .
Cl2S O6S 1.433(3) .
Cl2S O8S 1.435(3) .
C1L C2L 1.394(10) .
N1L C2L 1.179(13) .
N1R C1R 1.04(5) .
C1R C2R 1.44(3) .
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_4
O1 Cu1 N1 C1 47.43(18) .
N2 Cu1 N1 C1 -123.97(18) .
N3 Cu1 N1 C1 165.7(2) .
O2 Cu1 N1 C1 -14.21(18) .
C22 Cu1 N1 C1 16.52(19) .
O1 Cu1 N1 C15 -77.21(19) .
N2 Cu1 N1 C15 111.38(19) .
N3 Cu1 N1 C15 41.0(4) .
O2 Cu1 N1 C15 -138.85(18) .
C22 Cu1 N1 C15 -108.13(19) .
O1 Cu1 N1 C2 164.33(17) .
N2 Cu1 N1 C2 -7.07(18) .
N3 Cu1 N1 C2 -77.4(3) .
O2 Cu1 N1 C2 102.69(17) .
C22 Cu1 N1 C2 133.42(17) .
N2 Cu1 O1 C22 6.6(7) .
N1 Cu1 O1 C22 -103.47(18) .
N3 Cu1 O1 C22 93.90(19) .
O2 Cu1 O1 C22 1.13(17) .
O1 Cu1 N2 C4 -11.4(7) .
N1 Cu1 N2 C4 99.4(2) .
N3 Cu1 N2 C4 -99.2(2) .
O2 Cu1 N2 C4 -6.3(2) .
C22 Cu1 N2 C4 -6.1(3) .
O1 Cu1 N2 C3 -131.4(6) .
N1 Cu1 N2 C3 -20.57(18) .
N3 Cu1 N2 C3 140.81(19) .
O2 Cu1 N2 C3 -126.27(17) .
C22 Cu1 N2 C3 -126.08(19) .
O1 Cu1 N2 C5 108.1(6) .
N1 Cu1 N2 C5 -141.1(2) .
N3 Cu1 N2 C5 20.3(2) .
O2 Cu1 N2 C5 113.2(2) .
C22 Cu1 N2 C5 113.4(2) .
C1 N1 C2 C3 150.9(3) .
C15 N1 C2 C3 -90.1(3) .
Cu1 N1 C2 C3 33.2(3) .
O1 Cu1 O2 C22 -1.17(17) .
N2 Cu1 O2 C22 179.76(18) .
N1 Cu1 O2 C22 87.36(19) .
N3 Cu1 O2 C22 -92.60(18) .
O1 Cu1 N3 C7 -42.2(2) .
N2 Cu1 N3 C7 128.7(2) .
N1 Cu1 N3 C7 -160.9(2) .
O2 Cu1 N3 C7 19.0(2) .
C22 Cu1 N3 C7 -11.1(2) .
O1 Cu1 N3 C6 -164.5(2) .
N2 Cu1 N3 C6 6.3(2) .
N1 Cu1 N3 C6 76.8(3) .
O2 Cu1 N3 C6 -103.35(19) .
C22 Cu1 N3 C6 -133.4(2) .
O1 Cu1 N3 C8 77.31(17) .
N2 Cu1 N3 C8 -111.84(17) .
N1 Cu1 N3 C8 -41.4(3) .
O2 Cu1 N3 C8 138.47(16) .
C22 Cu1 N3 C8 108.42(17) .
C4 N2 C3 C2 -74.5(3) .
C5 N2 C3 C2 161.9(2) .
Cu1 N2 C3 C2 44.5(2) .
N1 C2 C3 N2 -52.6(3) .
N5 Cu2 O3 C29 -174(3) .
N4 Cu2 O3 C29 -102.2(2) .
N6 Cu2 O3 C29 89.7(2) .
O4 Cu2 O3 C29 -0.51(19) .
O3 Cu2 N4 C30 59.6(2) .
N5 Cu2 N4 C30 -122.6(3) .
N6 Cu2 N4 C30 179(100) .
O4 Cu2 N4 C30 -0.2(3) .
C29 Cu2 N4 C30 29.4(3) .
O3 Cu2 N4 C31 176.62(19) .
N5 Cu2 N4 C31 -5.57(19) .
N6 Cu2 N4 C31 -64.0(5) .
O4 Cu2 N4 C31 116.81(19) .
C29 Cu2 N4 C31 146.47(19) .
O3 Cu2 N4 C37 -59.7(2) .
N5 Cu2 N4 C37 118.1(2) .
N6 Cu2 N4 C37 59.7(6) .
O4 Cu2 N4 C37 -119.5(2) .
C29 Cu2 N4 C37 -89.9(2) .
O3 Cu2 O4 C29 0.5(2) .
N5 Cu2 O4 C29 -179.8(2) .
N4 Cu2 O4 C29 86.3(2) .
N6 Cu2 O4 C29 -93.5(2) .
C4 N2 C5 C6 75.5(3) .
C3 N2 C5 C6 -160.5(2) .
Cu1 N2 C5 C6 -43.4(3) .
O3 Cu2 N5 C32 51(3) .
N4 Cu2 N5 C32 -20.25(19) .
N6 Cu2 N5 C32 148.1(2) .
O4 Cu2 N5 C32 -121.73(19) .
C29 Cu2 N5 C32 -121.9(3) .
O3 Cu2 N5 C33 173(3) .
N4 Cu2 N5 C33 101.3(2) .
N6 Cu2 N5 C33 -90.4(2) .
O4 Cu2 N5 C33 -0.2(3) .
C29 Cu2 N5 C33 -0.4(4) .
O3 Cu2 N5 C34 -68(3) .
N4 Cu2 N5 C34 -139.3(2) .
N6 Cu2 N5 C34 29.0(2) .
O4 Cu2 N5 C34 119.19(19) .
C29 Cu2 N5 C34 119.0(3) .
C7 N3 C6 C5 -158.2(3) .
C8 N3 C6 C5 78.6(3) .
Cu1 N3 C6 C5 -32.0(3) .
N2 C5 C6 N3 51.1(3) .
O3 Cu2 N6 C36 -63.4(2) .
N5 Cu2 N6 C36 118.9(2) .
N4 Cu2 N6 C36 177.5(4) .
O4 Cu2 N6 C36 -3.3(2) .
C29 Cu2 N6 C36 -32.7(2) .
O3 Cu2 N6 C35 174.41(17) .
N5 Cu2 N6 C35 -3.29(18) .
N4 Cu2 N6 C35 55.3(5) .
O4 Cu2 N6 C35 -125.48(17) .
C29 Cu2 N6 C35 -154.91(18) .
O3 Cu2 N6 C38 56.22(19) .
N5 Cu2 N6 C38 -121.49(19) .
N4 Cu2 N6 C38 -62.9(5) .
O4 Cu2 N6 C38 116.33(18) .
C29 Cu2 N6 C38 86.90(19) .
C7 N3 C8 C9 -48.5(3) .
C6 N3 C8 C9 74.8(3) .
Cu1 N3 C8 C9 -172.2(2) .
N3 C8 C9 C14 -77.1(4) .
N3 C8 C9 C10 106.0(3) .
C14 C9 C10 C11 -1.1(5) .
C8 C9 C10 C11 175.9(3) .
C9 C10 C11 C12 4.0(5) .
C9 C10 C11 C37 -173.8(3) .
C10 C11 C12 C13 -2.9(5) .
C37 C11 C12 C13 174.9(3) .
C11 C12 C13 C14 -1.0(6) .
C12 C13 C14 C9 3.9(5) .
C10 C9 C14 C13 -2.8(5) .
C8 C9 C14 C13 -179.8(3) .
C1 N1 C15 C16 -63.1(3) .
C2 N1 C15 C16 178.9(2) .
Cu1 N1 C15 C16 61.4(3) .
N1 C15 C16 C21 -89.0(3) .
N1 C15 C16 C17 87.2(3) .
C21 C16 C17 C18 3.7(5) .
C15 C16 C17 C18 -172.5(3) .
C16 C17 C18 C40 0.3(5) .
C17 C16 C21 C20 -5.1(4) .
C15 C16 C21 C20 171.2(3) .
C40 C20 C21 C16 2.4(5) .
C38 C20 C21 C16 -170.4(3) .
Cu1 O2 C22 O1 1.8(3) .
Cu1 O2 C22 C39 -177.2(3) 5_776
Cu1 O1 C22 O2 -2.2(3) .
Cu1 O1 C22 C39 176.9(2) 5_776
O1 Cu1 C22 O2 178.0(3) .
N2 Cu1 C22 O2 -0.4(3) .
N1 Cu1 C22 O2 -100.30(18) .
N3 Cu1 C22 O2 89.72(18) .
N2 Cu1 C22 O1 -178.37(17) .
N1 Cu1 C22 O1 81.68(18) .
N3 Cu1 C22 O1 -88.30(18) .
O2 Cu1 C22 O1 -178.0(3) .
O1 Cu1 C22 C39 -15.8(11) 5_776
N2 Cu1 C22 C39 165.8(12) 5_776
N1 Cu1 C22 C39 65.9(12) 5_776
N3 Cu1 C22 C39 -104.1(12) 5_776
O2 Cu1 C22 C39 166.2(13) 5_776
C39 C24 C25 C26 -1.0(6) .
C24 C25 C26 C27 0.5(6) .
C24 C25 C26 C29 -179.4(4) .
C25 C26 C27 C28 1.0(5) .
C29 C26 C27 C28 -179.1(3) .
C26 C27 C28 C39 -1.9(5) .
Cu2 O4 C29 O3 -0.8(3) .
Cu2 O4 C29 C26 178.7(3) .
Cu2 O3 C29 O4 1.0(4) .
Cu2 O3 C29 C26 -178.5(3) .
C27 C26 C29 O4 -19.0(5) .
C25 C26 C29 O4 160.8(4) .
C27 C26 C29 O3 160.5(3) .
C25 C26 C29 O3 -19.6(5) .
C27 C26 C29 Cu2 154.8(11) .
C25 C26 C29 Cu2 -25.3(14) .
O3 Cu2 C29 O4 -179.1(3) .
N5 Cu2 C29 O4 0.4(4) .
N4 Cu2 C29 O4 -98.7(2) .
N6 Cu2 C29 O4 88.2(2) .
N5 Cu2 C29 O3 179.5(2) .
N4 Cu2 C29 O3 80.4(2) .
N6 Cu2 C29 O3 -92.7(2) .
O4 Cu2 C29 O3 179.1(3) .
O3 Cu2 C29 C26 6.5(11) .
N5 Cu2 C29 C26 -174.0(11) .
N4 Cu2 C29 C26 86.9(12) .
N6 Cu2 C29 C26 -86.2(12) .
O4 Cu2 C29 C26 -174.4(14) .
C30 N4 C31 C32 148.1(3) .
C37 N4 C31 C32 -94.4(3) .
Cu2 N4 C31 C32 29.7(3) .
C33 N5 C32 C31 -80.1(3) .
C34 N5 C32 C31 155.9(3) .
Cu2 N5 C32 C31 41.7(3) .
N4 C31 C32 N5 -48.2(4) .
C32 N5 C34 C35 -168.0(3) .
C33 N5 C34 C35 68.1(3) .
Cu2 N5 C34 C35 -51.5(3) .
C36 N6 C35 C34 -149.3(3) .
C38 N6 C35 C34 89.2(3) .
Cu2 N6 C35 C34 -23.8(3) .
N5 C34 C35 N6 50.5(3) .
C12 C11 C37 N4 -95.6(4) .
C10 C11 C37 N4 82.2(4) .
C30 N4 C37 C11 172.5(3) .
C31 N4 C37 C11 54.1(4) .
Cu2 N4 C37 C11 -66.2(3) .
C36 N6 C38 C20 -59.2(3) .
C35 N6 C38 C20 62.2(4) .
Cu2 N6 C38 C20 177.7(2) .
C21 C20 C38 N6 -104.6(3) .
C40 C20 C38 N6 82.9(4) .
C27 C28 C39 C24 1.4(5) .
C27 C28 C39 C22 -177.0(3) 5_776
C25 C24 C39 C28 0.1(6) .
C25 C24 C39 C22 178.4(3) 5_776
C17 C18 C40 C20 -3.1(5) .
C21 C20 C40 C18 1.7(5) .
C38 C20 C40 C18 174.3(3) .
