#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016943.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_7016943
loop_
_publ_author_name
'Arora, Himanshu'
'Cano, Joan'
'Lloret, Francesc'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Unprecedented heptacopper(ii) cluster with body-centred anti-prismatic
 topology. Structure, magnetism and density functional study.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10055
_journal_page_last               10062
_journal_paper_doi               10.1039/c1dt11119a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C58 H82 Cl4 Cu7 N10 O40'
_chemical_formula_sum            'C58 H82 Cl4 Cu7 N10 O40'
_chemical_formula_weight         2145.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.9920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7503(9)
_cell_length_b                   21.2623(13)
_cell_length_c                   15.0633(9)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.94
_cell_volume                     3991.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WingX publication routine (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26476
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2182
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9894
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0733
_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)+(0.0788P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                5125
_reflns_number_total             9894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11119a.txt
_cod_data_source_block           27augam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Empirical'
changed to 'empirical' 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      P21/c
_cod_database_code               7016943
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.00615(6) 0.94116(3) 0.18803(6) 0.0208(2) Uani 1 1 d . . .
Cu3 Cu -0.17594(6) 1.04860(3) 0.07290(6) 0.0224(2) Uani 1 1 d . . .
Cu2 Cu 0.25712(6) 1.03984(3) 0.25500(6) 0.0216(2) Uani 1 1 d . . .
Cu4 Cu 0.0000 1.0000 0.0000 0.0206(3) Uani 1 2 d S . .
Cl1 Cl 0.79800(15) 0.79967(8) 0.45802(14) 0.0343(4) Uani 1 1 d . . .
Cl2 Cl 0.34606(17) 0.81214(10) 0.76662(18) 0.0509(6) Uani 1 1 d D . .
O1 O 0.2751(4) 0.9907(2) 0.4291(3) 0.0298(11) Uani 1 1 d . . .
O2 O 0.1730(3) 0.96687(19) 0.2725(3) 0.0212(10) Uani 1 1 d . . .
O3 O 0.0237(3) 0.91754(19) 0.0643(3) 0.0207(10) Uani 1 1 d . . .
O4 O 0.1491(4) 0.8785(2) 0.0224(3) 0.0257(11) Uani 1 1 d . . .
O5 O -0.1459(4) 1.1179(2) 0.1671(4) 0.0329(13) Uani 1 1 d . . .
H5 H -0.0900 1.1368 0.1725 0.049 Uiso 1 1 calc R . .
O6 O -0.3296(3) 1.0645(2) 0.0114(4) 0.0283(11) Uani 1 1 d . . .
O7 O -0.2188(3) 0.96069(19) 0.0415(3) 0.0224(10) Uani 1 1 d . . .
O8 O 0.1888(3) 1.0321(2) 0.0927(3) 0.0256(10) Uani 1 1 d . . .
O9 O 0.1341(3) 1.09280(18) 0.2407(3) 0.0255(11) Uani 1 1 d . . .
O10 O 0.0359(4) 1.1773(2) 0.2275(4) 0.0352(13) Uani 1 1 d . . .
O11 O -0.0253(3) 1.02275(19) 0.1159(3) 0.0186(9) Uani 1 1 d . . .
O12 O 0.7281(4) 0.8016(2) 0.3551(4) 0.0396(13) Uani 1 1 d . . .
O13 O 0.9069(5) 0.7972(3) 0.4717(5) 0.070(2) Uani 1 1 d . . .
O14 O 0.7818(4) 0.8554(2) 0.5041(4) 0.0434(14) Uani 1 1 d . . .
O15 O 0.7723(4) 0.7453(2) 0.5004(4) 0.0422(14) Uani 1 1 d . . .
O16 O 0.2857(8) 0.7762(5) 0.8015(8) 0.144(5) Uani 1 1 d . A .
N1 N -0.0529(4) 0.9714(2) 0.2810(4) 0.0244(13) Uani 1 1 d . . .
N2 N 0.0287(4) 0.8520(2) 0.2413(4) 0.0214(12) Uani 1 1 d . . .
N3 N -0.4765(5) 1.1243(3) -0.0611(5) 0.0400(17) Uani 1 1 d . . .
N4 N 0.3745(4) 0.9778(2) 0.2758(4) 0.0221(12) Uani 1 1 d . . .
N5 N 0.3517(4) 1.1154(2) 0.2685(4) 0.0219(12) Uani 1 1 d . . .
C1 C -0.0231(5) 1.0256(3) 0.3318(5) 0.0257(15) Uani 1 1 d . . .
H1 H 0.0341 1.0492 0.3287 0.031 Uiso 1 1 calc R . .
C2 C -0.0723(6) 1.0479(3) 0.3873(5) 0.0315(17) Uani 1 1 d . . .
H2 H -0.0488 1.0860 0.4228 0.038 Uiso 1 1 calc R . .
C3 C -0.1563(6) 1.0148(4) 0.3919(5) 0.0342(18) Uani 1 1 d . . .
H3 H -0.1926 1.0304 0.4288 0.041 Uiso 1 1 calc R . .
C4 C -0.1872(5) 0.9576(3) 0.3411(5) 0.0323(17) Uani 1 1 d . . .
H4 H -0.2432 0.9330 0.3443 0.039 Uiso 1 1 calc R . .
C5 C -0.1332(5) 0.9382(3) 0.2862(5) 0.0239(15) Uani 1 1 d . . .
C6 C -0.1520(5) 0.8743(3) 0.2388(5) 0.0278(16) Uani 1 1 d . . .
H6A H -0.1739 0.8789 0.1675 0.033 Uiso 1 1 calc R . .
H6B H -0.2105 0.8526 0.2485 0.033 Uiso 1 1 calc R . .
C7 C -0.0491(5) 0.8355(3) 0.2842(5) 0.0271(16) Uani 1 1 d . . .
H7A H -0.0145 0.8429 0.3558 0.033 Uiso 1 1 calc R . .
H7B H -0.0672 0.7903 0.2733 0.033 Uiso 1 1 calc R . .
C8 C 0.1404(5) 0.8422(3) 0.3184(5) 0.0277(16) Uani 1 1 d . . .
H8A H 0.1904 0.8407 0.2866 0.033 Uiso 1 1 calc R . .
H8B H 0.1439 0.8010 0.3502 0.033 Uiso 1 1 calc R . .
C9 C 0.1780(5) 0.8938(3) 0.3977(5) 0.0278(16) Uani 1 1 d . . .
H9A H 0.1189 0.9030 0.4168 0.033 Uiso 1 1 calc R . .
H9B H 0.2390 0.8773 0.4563 0.033 Uiso 1 1 calc R . .
C10 C 0.2127(5) 0.9555(3) 0.3669(5) 0.0271(16) Uani 1 1 d . . .
C11 C 0.0075(6) 0.8063(3) 0.1570(5) 0.0296(16) Uani 1 1 d . . .
H11A H 0.0116 0.7630 0.1823 0.036 Uiso 1 1 calc R . .
H11B H -0.0669 0.8130 0.1072 0.036 Uiso 1 1 calc R . .
C12 C 0.0819(5) 0.8111(3) 0.1070(5) 0.0233(15) Uani 1 1 d . . .
H12A H 0.0612 0.7780 0.0559 0.028 Uiso 1 1 calc R . .
H12B H 0.1554 0.8011 0.1560 0.028 Uiso 1 1 calc R . .
C13 C 0.0863(5) 0.8730(3) 0.0595(5) 0.0230(15) Uani 1 1 d . . .
C14 C -0.3740(7) 1.1160(4) -0.0062(6) 0.040(2) Uani 1 1 d . . .
C15 C -0.5273(7) 1.1858(4) -0.0818(7) 0.061(3) Uani 1 1 d . . .
H15A H -0.5769 1.1884 -0.1513 0.092 Uiso 1 1 calc R . .
H15B H -0.4722 1.2185 -0.0665 0.092 Uiso 1 1 calc R . .
H15C H -0.5670 1.1922 -0.0417 0.092 Uiso 1 1 calc R . .
C16 C -0.5468(6) 1.0704(4) -0.1015(6) 0.049(2) Uani 1 1 d . . .
H16A H -0.5836 1.0745 -0.1729 0.074 Uiso 1 1 calc R . .
H16B H -0.6000 1.0688 -0.0742 0.074 Uiso 1 1 calc R . .
H16C H -0.5041 1.0317 -0.0847 0.074 Uiso 1 1 calc R . .
C17 C 0.3490(5) 0.9227(3) 0.2302(5) 0.0236(15) Uani 1 1 d . . .
H17 H 0.2806 0.9185 0.1766 0.028 Uiso 1 1 calc R . .
C18 C 0.4171(5) 0.8707(3) 0.2567(5) 0.0293(16) Uani 1 1 d . . .
H18 H 0.3959 0.8316 0.2234 0.035 Uiso 1 1 calc R . .
C19 C 0.5165(6) 0.8787(3) 0.3334(5) 0.0344(18) Uani 1 1 d . . .
H19 H 0.5649 0.8443 0.3546 0.041 Uiso 1 1 calc R . .
C20 C 0.5464(5) 0.9359(3) 0.3794(5) 0.0308(17) Uani 1 1 d . . .
H20 H 0.6156 0.9414 0.4314 0.037 Uiso 1 1 calc R . .
C21 C 0.4742(5) 0.9854(3) 0.3490(5) 0.0237(15) Uani 1 1 d . . .
C22 C 0.4974(5) 1.0504(3) 0.3929(5) 0.0285(16) Uani 1 1 d . . .
H22A H 0.5745 1.0537 0.4378 0.034 Uiso 1 1 calc R . .
H22B H 0.4555 1.0575 0.4317 0.034 Uiso 1 1 calc R . .
C23 C 0.4686(5) 1.1008(3) 0.3135(5) 0.0273(16) Uani 1 1 d . . .
H23A H 0.5095 1.1396 0.3424 0.033 Uiso 1 1 calc R . .
H23B H 0.4899 1.0860 0.2619 0.033 Uiso 1 1 calc R . .
C24 C 0.3318(5) 1.1594(3) 0.3382(5) 0.0248(15) Uani 1 1 d . . .
H24A H 0.3885 1.1920 0.3602 0.030 Uiso 1 1 calc R . .
H24B H 0.3387 1.1351 0.3966 0.030 Uiso 1 1 calc R . .
C25 C 0.2223(5) 1.1921(3) 0.2954(5) 0.0249(15) Uani 1 1 d . . .
H25A H 0.2168 1.2176 0.3481 0.030 Uiso 1 1 calc R . .
H25B H 0.2210 1.2217 0.2442 0.030 Uiso 1 1 calc R . .
C26 C 0.1241(6) 1.1518(3) 0.2517(5) 0.0271(16) Uani 1 1 d . . .
C27 C 0.3208(5) 1.1456(3) 0.1717(5) 0.0245(15) Uani 1 1 d . . .
H27A H 0.3685 1.1822 0.1807 0.029 Uiso 1 1 calc R . .
H27B H 0.2468 1.1620 0.1498 0.029 Uiso 1 1 calc R . .
C28 C 0.3242(5) 1.1058(3) 0.0909(5) 0.0266(16) Uani 1 1 d . . .
H28A H 0.3948 1.0845 0.1162 0.032 Uiso 1 1 calc R . .
H28B H 0.3205 1.1341 0.0374 0.032 Uiso 1 1 calc R . .
C29 C -0.2372(5) 0.9443(3) -0.0466(5) 0.0227(15) Uani 1 1 d . . .
O17A O 0.3629(9) 0.7821(4) 0.6912(8) 0.077(3) Uani 0.75 1 d P A 1
O18B O 0.4397(10) 0.8312(12) 0.8412(9) 0.138(8) Uani 0.65 1 d P A 1
O19B O 0.2641(14) 0.8559(8) 0.7260(12) 0.081(5) Uani 0.50 1 d P A 1
O17B O 0.304(2) 0.8277(12) 0.6648(5) 0.077(3) Uani 0.25 1 d PD A 2
O18A O 0.4519(7) 0.7864(9) 0.804(2) 0.102(11) Uani 0.35 1 d PD A 2
O19A O 0.3544(18) 0.8792(7) 0.7833(18) 0.095(6) Uani 0.50 1 d P A 2
O1W O 0.2474(16) 0.7421(8) 0.5095(14) 0.122(7) Uani 0.50 1 d P . .
O2W O -0.402(2) 1.2995(14) 0.046(3) 0.256(18) Uani 0.50 1 d P . .
H3S H -0.333(5) 1.150(3) 0.004(5) 0.016(18) Uiso 1 1 d . . .
H4S H -0.162(8) 1.132(4) 0.204(7) 0.07(4) Uiso 1 1 d . . .
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
O11 Cu1 N1 92.48(19) . .
O11 Cu1 N2 171.40(19) . .
N1 Cu1 N2 93.6(2) . .
O11 Cu1 O3 78.37(17) . .
N1 Cu1 O3 163.52(19) . .
N2 Cu1 O3 94.24(19) . .
O11 Cu1 O2 91.88(15) . .
N1 Cu1 O2 98.61(19) . .
N2 Cu1 O2 93.22(18) . .
O3 Cu1 O2 95.40(17) . .
O6 Cu3 O7 83.98(18) . .
O6 Cu3 O5 93.9(2) . .
O7 Cu3 O5 147.2(2) . .
O6 Cu3 O11 170.10(19) . .
O7 Cu3 O11 88.88(17) . .
O5 Cu3 O11 95.8(2) . .
O6 Cu3 O4 90.82(18) . 3_575
O7 Cu3 O4 128.20(18) . 3_575
O5 Cu3 O4 84.4(2) . 3_575
O11 Cu3 O4 88.21(17) . 3_575
O9 Cu2 N4 173.1(2) . .
O9 Cu2 O2 86.59(17) . .
N4 Cu2 O2 86.67(19) . .
O9 Cu2 N5 92.5(2) . .
N4 Cu2 N5 93.8(2) . .
O2 Cu2 N5 167.8(2) . .
O9 Cu2 O8 88.69(18) . .
N4 Cu2 O8 93.5(2) . .
O2 Cu2 O8 95.03(17) . .
N5 Cu2 O8 97.11(19) . .
O3 Cu4 O3 180.00(11) . 3_575
O3 Cu4 O11 99.35(17) . 3_575
O3 Cu4 O11 80.65(17) 3_575 3_575
O3 Cu4 O11 80.65(17) . .
O3 Cu4 O11 99.35(17) 3_575 .
O11 Cu4 O11 180.000(1) 3_575 .
O13 Cl1 O15 110.3(4) . .
O13 Cl1 O14 109.2(4) . .
O15 Cl1 O14 109.4(3) . .
O13 Cl1 O12 109.9(4) . .
O15 Cl1 O12 108.9(3) . .
O14 Cl1 O12 109.1(3) . .
O18B Cl2 O16 111.1(8) . .
O18B Cl2 O19B 118.1(13) . .
O16 Cl2 O19B 91.8(9) . .
O18B Cl2 O17A 112.3(8) . .
O16 Cl2 O17A 112.7(5) . .
O19B Cl2 O17A 109.2(8) . .
O18B Cl2 O18A 48.5(11) . .
O16 Cl2 O18A 108.1(11) . .
O19B Cl2 O18A 158.8(12) . .
O17A Cl2 O18A 70.1(11) . .
O18B Cl2 O17B 128.9(13) . .
O16 Cl2 O17B 119.8(12) . .
O19B Cl2 O17B 59.1(12) . .
O17A Cl2 O17B 50.9(11) . .
O18A Cl2 O17B 113.5(16) . .
O18B Cl2 O19A 65.5(11) . .
O16 Cl2 O19A 119.7(8) . .
O19B Cl2 O19A 53.5(9) . .
O17A Cl2 O19A 124.2(9) . .
O18A Cl2 O19A 108.4(12) . .
O17B Cl2 O19A 85.7(14) . .
C10 O2 Cu2 106.5(4) . .
C10 O2 Cu1 116.2(4) . .
Cu2 O2 Cu1 129.7(2) . .
C13 O3 Cu4 126.8(4) . .
C13 O3 Cu1 124.4(4) . .
Cu4 O3 Cu1 99.90(18) . .
C13 O4 Cu3 134.5(4) . 3_575
Cu3 O5 H5 109.5 . .
Cu3 O5 H4S 144(8) . .
H5 O5 H4S 106.4 . .
C14 O6 Cu3 126.8(5) . .
C29 O7 Cu3 114.5(4) . .
C29 O8 Cu2 120.3(4) 3_575 .
C26 O9 Cu2 133.0(4) . .
Cu3 O11 Cu4 109.34(19) . .
Cu3 O11 Cu1 112.20(19) . .
Cu4 O11 Cu1 100.92(18) . .
C5 N1 C1 118.6(6) . .
C5 N1 Cu1 117.4(4) . .
C1 N1 Cu1 123.8(5) . .
C8 N2 C7 108.4(5) . .
C8 N2 C11 109.2(5) . .
C7 N2 C11 106.7(5) . .
C8 N2 Cu1 111.9(4) . .
C7 N2 Cu1 111.7(4) . .
C11 N2 Cu1 108.8(4) . .
C14 N3 C15 123.2(8) . .
C14 N3 C16 120.3(7) . .
C15 N3 C16 116.4(7) . .
C17 N4 C21 118.7(5) . .
C17 N4 Cu2 118.7(4) . .
C21 N4 Cu2 121.2(4) . .
C27 N5 C23 110.2(5) . .
C27 N5 C24 110.7(5) . .
C23 N5 C24 106.8(5) . .
C27 N5 Cu2 109.9(4) . .
C23 N5 Cu2 113.8(4) . .
C24 N5 Cu2 105.2(4) . .
N1 C1 C2 122.3(6) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 119.8(7) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 118.8(7) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 117.9(6) . .
C5 C4 H4 121.1 . .
C3 C4 H4 121.1 . .
N1 C5 C4 122.7(6) . .
N1 C5 C6 115.4(6) . .
C4 C5 C6 121.5(6) . .
C5 C6 C7 109.5(5) . .
C5 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
C5 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
N2 C7 C6 111.9(5) . .
N2 C7 H7A 109.2 . .
C6 C7 H7A 109.2 . .
N2 C7 H7B 109.2 . .
C6 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N2 C8 C9 113.5(5) . .
N2 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
N2 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C10 C9 C8 114.8(6) . .
C10 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
C8 C9 H9B 108.6 . .
H9A C9 H9B 107.5 . .
O1 C10 O2 123.6(6) . .
O1 C10 C9 119.9(6) . .
O2 C10 C9 116.5(5) . .
C12 C11 N2 116.2(5) . .
C12 C11 H11A 108.2 . .
N2 C11 H11A 108.2 . .
C12 C11 H11B 108.2 . .
N2 C11 H11B 108.2 . .
H11A C11 H11B 107.4 . .
C11 C12 C13 117.7(5) . .
C11 C12 H12A 107.9 . .
C13 C12 H12A 107.9 . .
C11 C12 H12B 107.9 . .
C13 C12 H12B 107.9 . .
H12A C12 H12B 107.2 . .
O4 C13 O3 124.6(6) . .
O4 C13 C12 118.7(6) . .
O3 C13 C12 116.6(6) . .
O6 C14 N3 124.1(8) . .
O6 C14 H3S 118(4) . .
N3 C14 H3S 116(4) . .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C17 C18 123.6(6) . .
N4 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
C19 C18 C17 116.8(6) . .
C19 C18 H18 121.6 . .
C17 C18 H18 121.6 . .
C20 C19 C18 120.8(7) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C21 119.1(6) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
N4 C21 C20 120.9(6) . .
N4 C21 C22 114.8(6) . .
C20 C21 C22 124.3(6) . .
C21 C22 C23 111.2(6) . .
C21 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
N5 C23 C22 112.0(5) . .
N5 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
N5 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
N5 C24 C25 115.0(5) . .
N5 C24 H24A 108.5 . .
C25 C24 H24A 108.5 . .
N5 C24 H24B 108.5 . .
C25 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
C26 C25 C24 118.0(5) . .
C26 C25 H25A 107.8 . .
C24 C25 H25A 107.8 . .
C26 C25 H25B 107.8 . .
C24 C25 H25B 107.8 . .
H25A C25 H25B 107.2 . .
O10 C26 O9 122.5(6) . .
O10 C26 C25 118.0(6) . .
O9 C26 C25 119.5(6) . .
N5 C27 C28 117.4(5) . .
N5 C27 H27A 108.0 . .
C28 C27 H27A 108.0 . .
N5 C27 H27B 108.0 . .
C28 C27 H27B 108.0 . .
H27A C27 H27B 107.2 . .
C27 C28 C29 117.4(6) . 3_575
C27 C28 H28A 107.9 . .
C29 C28 H28A 107.9 3_575 .
C27 C28 H28B 107.9 . .
C29 C28 H28B 107.9 3_575 .
H28A C28 H28B 107.2 . .
O8 C29 O7 123.0(6) 3_575 .
O8 C29 C28 122.5(6) 3_575 3_575
O7 C29 C28 114.5(6) . 3_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.995(4) .
Cu1 N1 1.999(6) .
Cu1 N2 2.030(5) .
Cu1 O3 2.041(4) .
Cu1 O2 2.171(4) .
Cu3 O6 1.945(4) .
Cu3 O7 1.957(4) .
Cu3 O5 1.965(5) .
Cu3 O11 1.969(4) .
Cu3 O4 2.246(5) 3_575
Cu2 O9 1.966(4) .
Cu2 N4 2.005(5) .
Cu2 O2 2.018(4) .
Cu2 N5 2.023(5) .
Cu2 O8 2.224(5) .
Cu4 O3 1.963(4) .
Cu4 O3 1.963(4) 3_575
Cu4 O11 1.979(4) 3_575
Cu4 O11 1.979(4) .
Cl1 O13 1.424(6) .
Cl1 O15 1.435(5) .
Cl1 O14 1.437(5) .
Cl1 O12 1.438(5) .
Cl2 O18B 1.365(11) .
Cl2 O16 1.385(8) .
Cl2 O19B 1.388(12) .
Cl2 O17A 1.405(9) .
Cl2 O18A 1.429(2) .
Cl2 O17B 1.431(2) .
Cl2 O19A 1.443(15) .
O1 C10 1.223(7) .
O2 C10 1.312(8) .
O3 C13 1.303(7) .
O4 C13 1.217(8) .
O4 Cu3 2.246(5) 3_575
O5 H5 0.8400 .
O5 H4S 0.74(9) .
O6 C14 1.227(9) .
O7 C29 1.289(8) .
O8 C29 1.252(8) 3_575
O9 C26 1.281(7) .
O10 C26 1.235(8) .
N1 C5 1.340(8) .
N1 C1 1.348(8) .
N2 C8 1.498(8) .
N2 C7 1.507(8) .
N2 C11 1.526(8) .
N3 C14 1.311(10) .
N3 C15 1.453(9) .
N3 C16 1.456(10) .
N4 C17 1.328(8) .
N4 C21 1.358(7) .
N5 C27 1.481(8) .
N5 C23 1.490(8) .
N5 C24 1.515(8) .
C1 C2 1.364(10) .
C1 H1 0.9500 .
C2 C3 1.378(10) .
C2 H2 0.9500 .
C3 C4 1.403(10) .
C3 H3 0.9500 .
C4 C5 1.387(10) .
C4 H4 0.9500 .
C5 C6 1.506(9) .
C6 C7 1.528(9) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.543(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.532(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.509(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.511(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 H3S 0.88(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.393(9) .
C17 H17 0.9500 .
C18 C19 1.378(9) .
C18 H18 0.9500 .
C19 C20 1.373(9) .
C19 H19 0.9500 .
C20 C21 1.386(9) .
C20 H20 0.9500 .
C21 C22 1.507(9) .
C22 C23 1.529(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.533(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.496(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C27 C28 1.500(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.529(8) 3_575
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O8 1.252(8) 3_575
C29 C28 1.529(8) 3_575
