#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307453.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_4307453
loop_
_publ_author_name
'Xiao-Ping Zhou'
'Wen-Xiu Ni'
'Shun-Ze Zhan'
'Jia Ni'
'Dan Li'
'Ye-Gao Yin'
_publ_section_title
;
From Encapsulation to Polypseudorotaxane: Unusual Anion Networks Driven
by Predesigned Metal Bis(terpyridine) Complex Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2345
_journal_page_last               2347
_journal_paper_doi               10.1021/ic061927o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C52 H34 Co Cu6 N14'
_chemical_formula_weight         1295.10
_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                 103.5750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.528(2)
_cell_length_b                   18.4842(11)
_cell_length_c                   16.2804(10)
_cell_measurement_temperature    293(2)
_cell_volume                     10392.8(11)
_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      293(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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27049
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  0.4355
_exptl_absorpt_correction_T_min  0.3111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             5160
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+26.6913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                6581
_reflns_number_total             9152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061927osi20070210_104654_3.cif
_cod_data_source_block           2c
_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 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        10392.9(11)
_cod_database_code               4307453
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 0.5000 0.05068(7) 0.7500 0.0674(3) Uani 1 2 d S . .
Cu2 Cu 0.5000 -0.11121(8) 0.7500 0.0811(4) Uani 1 2 d S . .
Cu3 Cu 0.42444(2) 0.05717(4) 0.45923(5) 0.0519(2) Uani 1 1 d . . .
Cu4 Cu 0.29118(2) -0.00893(4) 0.30883(4) 0.0461(2) Uani 1 1 d . . .
Cu5 Cu 0.20827(2) -0.00071(4) 0.01758(5) 0.0476(2) Uani 1 1 d . . .
Cu6 Cu 0.07489(2) 0.05949(4) 0.03544(5) 0.0544(2) Uani 1 1 d . . .
Cu7 Cu 0.0000 0.11808(9) -0.2500 0.0840(4) Uani 1 2 d S . .
Cu8 Cu 0.0000 0.04759(7) 0.2500 0.0686(3) Uani 1 2 d S . .
Co1 Co 0.136958(18) 0.24861(3) 0.32062(4) 0.02813(17) Uani 1 1 d . . .
N1 N 0.52811(18) -0.1065(4) 0.6629(4) 0.091(2) Uani 1 1 d . . .
N2 N 0.45187(15) 0.0551(3) 0.5765(4) 0.0704(16) Uani 1 1 d . . .
N3 N 0.34380(17) 0.0101(3) 0.3680(3) 0.0602(14) Uani 1 1 d . . .
N4 N 0.25501(15) -0.0089(3) 0.3854(3) 0.0645(15) Uani 1 1 d . . .
N5 N 0.24407(14) -0.0216(3) 0.1287(3) 0.0517(12) Uani 1 1 d . . .
N6 N 0.12635(17) 0.0290(3) 0.0311(3) 0.0608(14) Uani 1 1 d . . .
N7 N 0.04467(16) 0.1014(3) -0.0719(4) 0.0709(16) Uani 1 1 d . . .
N8 N 0.03006(15) 0.0510(3) 0.1710(4) 0.0706(16) Uani 1 1 d . . .
N9 N 0.09709(11) 0.2836(2) 0.2140(3) 0.0361(10) Uani 1 1 d . . .
N10 N 0.13797(10) 0.34914(18) 0.3413(2) 0.0252(9) Uani 1 1 d . . .
N11 N 0.17675(11) 0.2513(2) 0.4356(2) 0.0315(9) Uani 1 1 d . . .
N12 N 0.17877(11) 0.24346(19) 0.2505(3) 0.0316(9) Uani 1 1 d . . .
N13 N 0.13734(10) 0.14738(19) 0.3007(2) 0.0256(9) Uani 1 1 d . . .
N14 N 0.09546(12) 0.2149(2) 0.3836(3) 0.0386(11) Uani 1 1 d . . .
C1 C 0.46996(16) 0.0533(3) 0.6442(3) 0.0488(15) Uani 1 1 d . . .
C2 C 0.45487(16) 0.0947(4) 0.3854(4) 0.0492(16) Uani 1 1 d . . .
C3 C 0.37443(15) 0.0268(3) 0.4036(3) 0.0377(13) Uani 1 1 d . . .
C4 C 0.26386(15) -0.0209(3) 0.1949(4) 0.0397(13) Uani 1 1 d . . .
C5 C 0.23517(16) 0.0046(3) -0.0687(4) 0.0514(16) Uani 1 1 d . . .
C6 C 0.15712(15) 0.0141(3) 0.0255(3) 0.0400(13) Uani 1 1 d . . .
C7 C 0.02691(18) 0.1138(4) -0.1387(4) 0.0675(19) Uani 1 1 d . . .
C8 C 0.04797(15) 0.0543(3) 0.1213(4) 0.0451(14) Uani 1 1 d . . .
C9 C 0.07789(16) 0.2446(3) 0.1487(4) 0.0556(17) Uani 1 1 d . . .
H9 H 0.0812 0.1947 0.1504 0.067 Uiso 1 1 calc R . .
C10 C 0.05346(17) 0.2746(3) 0.0788(4) 0.0619(18) Uani 1 1 d . . .
H10 H 0.0411 0.2457 0.0339 0.074 Uiso 1 1 calc R . .
C11 C 0.04770(17) 0.3479(3) 0.0768(4) 0.0593(17) Uani 1 1 d . . .
H11 H 0.0311 0.3694 0.0306 0.071 Uiso 1 1 calc R . .
C12 C 0.06697(15) 0.3897(3) 0.1444(3) 0.0422(13) Uani 1 1 d . . .
H12 H 0.0631 0.4395 0.1444 0.051 Uiso 1 1 calc R . .
C13 C 0.09192(13) 0.3566(2) 0.2118(3) 0.0310(11) Uani 1 1 d . . .
C14 C 0.11565(12) 0.3946(2) 0.2854(3) 0.0252(10) Uani 1 1 d . . .
C15 C 0.11631(13) 0.4684(2) 0.3001(3) 0.0295(11) Uani 1 1 d . . .
H15 H 0.1006 0.4990 0.2615 0.035 Uiso 1 1 calc R . .
C16 C 0.14048(13) 0.4966(2) 0.3725(3) 0.0277(11) Uani 1 1 d . . .
C17 C 0.14110(15) 0.5747(2) 0.3925(3) 0.0342(12) Uani 1 1 d . . .
C18 C 0.10718(17) 0.6147(3) 0.3763(4) 0.0506(15) Uani 1 1 d . . .
H18 H 0.0839 0.5926 0.3508 0.061 Uiso 1 1 calc R . .
C19 C 0.10765(19) 0.6870(3) 0.3976(4) 0.0631(18) Uani 1 1 d . . .
H19 H 0.0845 0.7125 0.3874 0.076 Uiso 1 1 calc R . .
C20 C 0.14174(19) 0.7221(3) 0.4337(4) 0.0563(17) Uani 1 1 d . . .
C21 C 0.1425(2) 0.8019(3) 0.4571(5) 0.087(3) Uani 1 1 d . . .
H21A H 0.1209 0.8261 0.4211 0.130 Uiso 1 1 calc R . .
H21B H 0.1662 0.8232 0.4501 0.130 Uiso 1 1 calc R . .
H21C H 0.1409 0.8067 0.5149 0.130 Uiso 1 1 calc R . .
C22 C 0.17512(18) 0.6820(3) 0.4499(4) 0.0534(16) Uani 1 1 d . . .
H22 H 0.1984 0.7042 0.4758 0.064 Uiso 1 1 calc R . .
C23 C 0.17518(16) 0.6097(3) 0.4290(3) 0.0457(14) Uani 1 1 d . . .
H23 H 0.1984 0.5843 0.4395 0.055 Uiso 1 1 calc R . .
C24 C 0.16402(13) 0.4490(2) 0.4282(3) 0.0286(11) Uani 1 1 d . . .
H24 H 0.1810 0.4666 0.4765 0.034 Uiso 1 1 calc R . .
C25 C 0.16208(12) 0.3755(2) 0.4118(3) 0.0258(10) Uani 1 1 d . . .
C26 C 0.18348(13) 0.3192(2) 0.4674(3) 0.0280(11) Uani 1 1 d . . .
C27 C 0.20757(14) 0.3320(3) 0.5446(3) 0.0392(13) Uani 1 1 d . . .
H27 H 0.2118 0.3791 0.5648 0.047 Uiso 1 1 calc R . .
C28 C 0.22571(16) 0.2742(3) 0.5929(4) 0.0466(14) Uani 1 1 d . . .
H28 H 0.2424 0.2819 0.6455 0.056 Uiso 1 1 calc R . .
C29 C 0.21838(16) 0.2056(3) 0.5612(4) 0.0495(15) Uani 1 1 d . . .
H29 H 0.2297 0.1659 0.5925 0.059 Uiso 1 1 calc R . .
C30 C 0.19433(15) 0.1964(3) 0.4833(3) 0.0424(13) Uani 1 1 d . . .
H30 H 0.1899 0.1496 0.4621 0.051 Uiso 1 1 calc R . .
C31 C 0.19813(15) 0.2978(3) 0.2239(3) 0.0408(13) Uani 1 1 d . . .
H31 H 0.1930 0.3450 0.2377 0.049 Uiso 1 1 calc R . .
C32 C 0.22499(17) 0.2863(3) 0.1774(4) 0.0510(15) Uani 1 1 d . . .
H32 H 0.2376 0.3254 0.1596 0.061 Uiso 1 1 calc R . .
C33 C 0.23335(17) 0.2170(3) 0.1570(4) 0.0537(16) Uani 1 1 d . . .
H33 H 0.2521 0.2081 0.1269 0.064 Uiso 1 1 calc R . .
C34 C 0.21310(15) 0.1606(3) 0.1824(3) 0.0425(13) Uani 1 1 d . . .
H34 H 0.2179 0.1132 0.1687 0.051 Uiso 1 1 calc R . .
C35 C 0.18574(13) 0.1747(2) 0.2283(3) 0.0281(11) Uani 1 1 d . . .
C36 C 0.16202(12) 0.1202(2) 0.2570(3) 0.0267(11) Uani 1 1 d . . .
C37 C 0.16283(13) 0.0465(2) 0.2410(3) 0.0281(11) Uani 1 1 d . . .
H37 H 0.1798 0.0280 0.2106 0.034 Uiso 1 1 calc R . .
C38 C 0.13792(13) 0.0003(2) 0.2710(3) 0.0264(11) Uani 1 1 d . . .
C39 C 0.13723(13) -0.0780(2) 0.2505(3) 0.0316(11) Uani 1 1 d . . .
C40 C 0.17078(15) -0.1150(3) 0.2503(4) 0.0431(14) Uani 1 1 d . . .
H40 H 0.1944 -0.0909 0.2638 0.052 Uiso 1 1 calc R . .
C41 C 0.16976(16) -0.1874(3) 0.2304(4) 0.0505(15) Uani 1 1 d . . .
H41 H 0.1928 -0.2112 0.2302 0.061 Uiso 1 1 calc R . .
C42 C 0.13560(17) -0.2255(3) 0.2107(4) 0.0471(15) Uani 1 1 d . . .
C43 C 0.1350(2) -0.3053(3) 0.1873(5) 0.073(2) Uani 1 1 d . . .
H43A H 0.1109 -0.3264 0.1924 0.109 Uiso 1 1 calc R . .
H43B H 0.1561 -0.3297 0.2247 0.109 Uiso 1 1 calc R . .
H43C H 0.1375 -0.3102 0.1301 0.109 Uiso 1 1 calc R . .
C44 C 0.10211(17) -0.1885(3) 0.2106(4) 0.0576(17) Uani 1 1 d . . .
H44 H 0.0786 -0.2129 0.1968 0.069 Uiso 1 1 calc R . .
C45 C 0.10255(15) -0.1156(3) 0.2307(4) 0.0465(14) Uani 1 1 d . . .
H45 H 0.0795 -0.0918 0.2309 0.056 Uiso 1 1 calc R . .
C46 C 0.11373(13) 0.0295(2) 0.3173(3) 0.0285(11) Uani 1 1 d . . .
H46 H 0.0972 -0.0004 0.3386 0.034 Uiso 1 1 calc R . .
C47 C 0.11399(12) 0.1037(2) 0.3323(3) 0.0270(10) Uani 1 1 d . . .
C48 C 0.09021(13) 0.1421(2) 0.3811(3) 0.0304(11) Uani 1 1 d . . .
C49 C 0.06568(15) 0.1091(3) 0.4236(3) 0.0420(13) Uani 1 1 d . . .
H49 H 0.0623 0.0592 0.4207 0.050 Uiso 1 1 calc R . .
C50 C 0.04592(17) 0.1512(4) 0.4711(4) 0.0614(17) Uani 1 1 d . . .
H50 H 0.0291 0.1299 0.5000 0.074 Uiso 1 1 calc R . .
C51 C 0.05188(18) 0.2252(4) 0.4743(4) 0.0644(18) Uani 1 1 d . . .
H51 H 0.0396 0.2548 0.5062 0.077 Uiso 1 1 calc R . .
C52 C 0.07648(16) 0.2536(3) 0.4290(4) 0.0517(15) Uani 1 1 d . . .
H52 H 0.0800 0.3035 0.4303 0.062 Uiso 1 1 calc 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
C1 Cu1 C1 176.9(4) 2_656 . ?
C1 Cu1 Cu2 91.6(2) 2_656 . ?
C1 Cu1 Cu2 91.6(2) . . ?
N1 Cu2 N1 174.8(4) 2_656 . ?
N1 Cu2 Cu1 87.4(2) 2_656 . ?
N1 Cu2 Cu1 87.4(2) . . ?
C3 Cu3 C2 114.4(2) . . ?
C3 Cu3 N2 132.2(2) . . ?
C2 Cu3 N2 113.5(2) . . ?
C4 Cu4 N3 136.6(2) . . ?
C4 Cu4 N4 110.8(2) . . ?
N3 Cu4 N4 112.4(2) . . ?
C6 Cu5 C5 135.8(2) . . ?
C6 Cu5 N5 112.9(2) . . ?
C5 Cu5 N5 111.2(2) . . ?
C8 Cu6 N6 131.8(2) . . ?
C8 Cu6 N7 114.3(2) . . ?
N6 Cu6 N7 113.8(2) . . ?
C7 Cu7 C7 175.1(5) . 2_554 ?
N8 Cu8 N8 176.1(4) . 2 ?
N10 Co1 N13 178.54(15) . . ?
N10 Co1 N11 80.46(15) . . ?
N13 Co1 N11 98.52(15) . . ?
N10 Co1 N9 79.77(15) . . ?
N13 Co1 N9 101.26(15) . . ?
N11 Co1 N9 160.22(15) . . ?
N10 Co1 N12 99.03(15) . . ?
N13 Co1 N12 79.98(15) . . ?
N11 Co1 N12 94.24(15) . . ?
N9 Co1 N12 89.42(16) . . ?
N10 Co1 N14 101.15(16) . . ?
N13 Co1 N14 79.83(16) . . ?
N11 Co1 N14 88.49(16) . . ?
N9 Co1 N14 94.74(16) . . ?
N12 Co1 N14 159.81(15) . . ?
C2 N1 Cu2 171.2(7) 5_656 . ?
C1 N2 Cu3 176.0(5) . . ?
C3 N3 Cu4 174.8(5) . . ?
C5 N4 Cu4 175.6(5) 6_556 . ?
C4 N5 Cu5 167.9(5) . . ?
C6 N6 Cu6 176.2(5) . . ?
C7 N7 Cu6 168.4(6) . . ?
C8 N8 Cu8 178.3(6) . . ?
C9 N9 C13 118.3(4) . . ?
C9 N9 Co1 128.5(4) . . ?
C13 N9 Co1 113.2(3) . . ?
C14 N10 C25 120.2(4) . . ?
C14 N10 Co1 120.6(3) . . ?
C25 N10 Co1 119.2(3) . . ?
C30 N11 C26 117.6(4) . . ?
C30 N11 Co1 129.3(3) . . ?
C26 N11 Co1 112.9(3) . . ?
C31 N12 C35 118.3(4) . . ?
C31 N12 Co1 128.9(3) . . ?
C35 N12 Co1 112.8(3) . . ?
C47 N13 C36 120.9(4) . . ?
C47 N13 Co1 119.8(3) . . ?
C36 N13 Co1 119.3(3) . . ?
C52 N14 C48 118.0(5) . . ?
C52 N14 Co1 128.8(4) . . ?
C48 N14 Co1 113.0(3) . . ?
N2 C1 Cu1 178.1(6) . . ?
N1 C2 Cu3 169.5(7) 5_656 . ?
N3 C3 Cu3 177.9(5) . . ?
N5 C4 Cu4 171.0(5) . . ?
N4 C5 Cu5 172.7(5) 6 . ?
N6 C6 Cu5 174.4(5) . . ?
N7 C7 Cu7 170.5(7) . . ?
N8 C8 Cu6 177.0(5) . . ?
N9 C9 C10 123.2(5) . . ?
N9 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N9 C13 C12 121.2(4) . . ?
N9 C13 C14 113.8(4) . . ?
C12 C13 C14 125.0(4) . . ?
N10 C14 C15 120.9(4) . . ?
N10 C14 C13 112.7(4) . . ?
C15 C14 C13 126.5(4) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C24 118.2(4) . . ?
C15 C16 C17 121.9(4) . . ?
C24 C16 C17 119.9(4) . . ?
C23 C17 C18 118.0(4) . . ?
C23 C17 C16 121.3(4) . . ?
C18 C17 C16 120.8(4) . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C22 C20 C19 117.5(5) . . ?
C22 C20 C21 120.8(6) . . ?
C19 C20 C21 121.7(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 121.8(5) . . ?
C20 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C17 C23 C22 120.6(5) . . ?
C17 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C16 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C16 C24 H24 120.0 . . ?
N10 C25 C24 120.7(4) . . ?
N10 C25 C26 113.6(4) . . ?
C24 C25 C26 125.6(4) . . ?
N11 C26 C27 121.9(4) . . ?
N11 C26 C25 113.7(4) . . ?
C27 C26 C25 124.4(4) . . ?
C26 C27 C28 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N11 C30 C29 123.3(5) . . ?
N11 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
N12 C31 C32 122.6(5) . . ?
N12 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 118.2(5) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N12 C35 C34 120.9(4) . . ?
N12 C35 C36 113.9(4) . . ?
C34 C35 C36 125.2(4) . . ?
N13 C36 C37 120.6(4) . . ?
N13 C36 C35 114.1(4) . . ?
C37 C36 C35 125.3(4) . . ?
C36 C37 C38 119.4(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C46 C38 C37 118.7(4) . . ?
C46 C38 C39 121.7(4) . . ?
C37 C38 C39 119.7(4) . . ?
C40 C39 C45 118.3(4) . . ?
C40 C39 C38 121.1(4) . . ?
C45 C39 C38 120.6(4) . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 121.8(5) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C44 C42 C41 117.5(5) . . ?
C44 C42 C43 121.4(5) . . ?
C41 C42 C43 121.0(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 C45 121.5(5) . . ?
C42 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C39 C45 C44 120.2(5) . . ?
C39 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C38 C46 C47 120.1(4) . . ?
C38 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
N13 C47 C46 120.3(4) . . ?
N13 C47 C48 113.7(4) . . ?
C46 C47 C48 126.0(4) . . ?
N14 C48 C49 121.5(5) . . ?
N14 C48 C47 113.7(4) . . ?
C49 C48 C47 124.8(4) . . ?
C48 C49 C50 119.5(5) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 118.7(6) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 118.0(6) . . ?
C52 C51 H51 121.0 . . ?
C50 C51 H51 121.0 . . ?
N14 C52 C51 124.4(5) . . ?
N14 C52 H52 117.8 . . ?
C51 C52 H52 117.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.802(5) 2_656 ?
Cu1 C1 1.802(5) . ?
Cu1 Cu2 2.992(2) . ?
Cu2 N1 1.919(8) 2_656 ?
Cu2 N1 1.919(8) . ?
Cu3 C3 1.880(5) . ?
Cu3 C2 1.925(6) . ?
Cu3 N2 1.930(6) . ?
Cu4 C4 1.894(6) . ?
Cu4 N3 1.924(6) . ?
Cu4 N4 1.989(6) . ?
Cu5 C6 1.872(5) . ?
Cu5 C5 1.878(7) . ?
Cu5 N5 1.990(5) . ?
Cu6 C8 1.872(6) . ?
Cu6 N6 1.930(6) . ?
Cu6 N7 1.981(6) . ?
Cu7 C7 1.842(7) . ?
Cu7 C7 1.842(7) 2_554 ?
Cu8 N8 1.855(6) . ?
Cu8 N8 1.855(6) 2 ?
Co1 N10 1.887(3) . ?
Co1 N13 1.900(4) . ?
Co1 N11 2.065(4) . ?
Co1 N9 2.070(4) . ?
Co1 N12 2.078(4) . ?
Co1 N14 2.080(4) . ?
N1 C2 1.120(8) 5_656 ?
N2 C1 1.138(7) . ?
N3 C3 1.149(6) . ?
N4 C5 1.144(7) 6_556 ?
N5 C4 1.140(6) . ?
N6 C6 1.152(7) . ?
N7 C7 1.145(8) . ?
N8 C8 1.143(7) . ?
N9 C9 1.332(6) . ?
N9 C13 1.360(6) . ?
N10 C14 1.350(5) . ?
N10 C25 1.352(5) . ?
N11 C30 1.340(6) . ?
N11 C26 1.356(6) . ?
N12 C31 1.345(6) . ?
N12 C35 1.360(5) . ?
N13 C47 1.343(6) . ?
N13 C36 1.348(6) . ?
N14 C52 1.321(7) . ?
N14 C48 1.358(6) . ?
C2 N1 1.120(8) 5_656 ?
C5 N4 1.144(7) 6 ?
C9 C10 1.375(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.472(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9300 . ?
C16 C24 1.394(6) . ?
C16 C17 1.479(6) . ?
C17 C23 1.378(7) . ?
C17 C18 1.385(7) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(8) . ?
C19 H19 0.9300 . ?
C20 C22 1.370(8) . ?
C20 C21 1.522(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.379(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.468(6) . ?
C26 C27 1.366(6) . ?
C27 C28 1.393(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.366(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.459(6) . ?
C36 C37 1.389(6) . ?
C37 C38 1.397(6) . ?
C37 H37 0.9300 . ?
C38 C46 1.379(6) . ?
C38 C39 1.485(6) . ?
C39 C40 1.375(7) . ?
C39 C45 1.385(7) . ?
C40 C41 1.375(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(7) . ?
C41 H41 0.9300 . ?
C42 C44 1.373(8) . ?
C42 C43 1.522(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.386(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.393(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.471(6) . ?
C48 C49 1.376(7) . ?
C49 C50 1.396(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.383(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Cu1 Cu2 N1 65.6(3) 2_656 . . 2_656 ?
C1 Cu1 Cu2 N1 -114.4(3) . . . 2_656 ?
C1 Cu1 Cu2 N1 -114.4(3) 2_656 . . . ?
C1 Cu1 Cu2 N1 65.6(3) . . . . ?
N1 Cu2 N1 C2 12(4) 2_656 . . 5_656 ?
Cu1 Cu2 N1 C2 12(4) . . . 5_656 ?
C3 Cu3 N2 C1 148(8) . . . . ?
C2 Cu3 N2 C1 -29(8) . . . . ?
C4 Cu4 N3 C3 98(5) . . . . ?
N4 Cu4 N3 C3 -76(6) . . . . ?
C4 Cu4 N4 C5 -124(7) . . . 6_556 ?
N3 Cu4 N4 C5 52(7) . . . 6_556 ?
C6 Cu5 N5 C4 -74(2) . . . . ?
C5 Cu5 N5 C4 103(2) . . . . ?
C8 Cu6 N6 C6 -148(8) . . . . ?
N7 Cu6 N6 C6 34(8) . . . . ?
C8 Cu6 N7 C7 -106(3) . . . . ?
N6 Cu6 N7 C7 72(3) . . . . ?
N8 Cu8 N8 C8 -46(21) 2 . . . ?
N10 Co1 N9 C9 177.6(5) . . . . ?
N13 Co1 N9 C9 -1.4(5) . . . . ?
N11 Co1 N9 C9 179(26) . . . . ?
N12 Co1 N9 C9 78.3(5) . . . . ?
N14 Co1 N9 C9 -81.9(5) . . . . ?
N10 Co1 N9 C13 0.2(3) . . . . ?
N13 Co1 N9 C13 -178.7(3) . . . . ?
N11 Co1 N9 C13 1.9(7) . . . . ?
N12 Co1 N9 C13 -99.1(3) . . . . ?
N14 Co1 N9 C13 100.7(3) . . . . ?
N13 Co1 N10 C14 135(6) . . . . ?
N11 Co1 N10 C14 -179.8(4) . . . . ?
N9 Co1 N10 C14 -0.4(3) . . . . ?
N12 Co1 N10 C14 87.4(3) . . . . ?
N14 Co1 N10 C14 -93.3(4) . . . . ?
N13 Co1 N10 C25 -44(7) . . . . ?
N11 Co1 N10 C25 1.8(3) . . . . ?
N9 Co1 N10 C25 -178.8(4) . . . . ?
N12 Co1 N10 C25 -91.0(3) . . . . ?
N14 Co1 N10 C25 88.4(3) . . . . ?
N10 Co1 N11 C30 176.0(5) . . . . ?
N13 Co1 N11 C30 -5.1(5) . . . . ?
N9 Co1 N11 C30 174.3(5) . . . . ?
N12 Co1 N11 C30 -85.5(5) . . . . ?
N14 Co1 N11 C30 74.4(5) . . . . ?
N10 Co1 N11 C26 0.2(3) . . . . ?
N13 Co1 N11 C26 179.1(3) . . . . ?
N9 Co1 N11 C26 -1.5(7) . . . . ?
N12 Co1 N11 C26 98.7(3) . . . . ?
N14 Co1 N11 C26 -101.4(3) . . . . ?
N10 Co1 N12 C31 -4.1(4) . . . . ?
N13 Co1 N12 C31 176.9(4) . . . . ?
N11 Co1 N12 C31 -85.1(4) . . . . ?
N9 Co1 N12 C31 75.4(4) . . . . ?
N14 Co1 N12 C31 177.6(4) . . . . ?
N10 Co1 N12 C35 177.6(3) . . . . ?
N13 Co1 N12 C35 -1.3(3) . . . . ?
N11 Co1 N12 C35 96.6(3) . . . . ?
N9 Co1 N12 C35 -102.8(3) . . . . ?
N14 Co1 N12 C35 -0.6(6) . . . . ?
N10 Co1 N13 C47 132(7) . . . . ?
N11 Co1 N13 C47 86.4(3) . . . . ?
N9 Co1 N13 C47 -93.3(3) . . . . ?
N12 Co1 N13 C47 179.3(3) . . . . ?
N14 Co1 N13 C47 -0.5(3) . . . . ?
N10 Co1 N13 C36 -46(7) . . . . ?
N11 Co1 N13 C36 -91.5(3) . . . . ?
N9 Co1 N13 C36 88.7(3) . . . . ?
N12 Co1 N13 C36 1.3(3) . . . . ?
N14 Co1 N13 C36 -178.4(3) . . . . ?
N10 Co1 N14 C52 -2.8(5) . . . . ?
N13 Co1 N14 C52 176.1(5) . . . . ?
N11 Co1 N14 C52 77.2(5) . . . . ?
N9 Co1 N14 C52 -83.3(5) . . . . ?
N12 Co1 N14 C52 175.4(4) . . . . ?
N10 Co1 N14 C48 -177.6(3) . . . . ?
N13 Co1 N14 C48 1.3(3) . . . . ?
N11 Co1 N14 C48 -97.6(3) . . . . ?
N9 Co1 N14 C48 101.9(3) . . . . ?
N12 Co1 N14 C48 0.6(7) . . . . ?
Cu3 N2 C1 Cu1 9(26) . . . . ?
C1 Cu1 C1 N2 88(18) 2_656 . . . ?
Cu2 Cu1 C1 N2 -92(19) . . . . ?
C3 Cu3 C2 N1 -61(3) . . . 5_656 ?
N2 Cu3 C2 N1 117(3) . . . 5_656 ?
Cu4 N3 C3 Cu3 -43(19) . . . . ?
C2 Cu3 C3 N3 -40(15) . . . . ?
N2 Cu3 C3 N3 142(15) . . . . ?
Cu5 N5 C4 Cu4 36(5) . . . . ?
N3 Cu4 C4 N5 -130(3) . . . . ?
N4 Cu4 C4 N5 44(3) . . . . ?
C6 Cu5 C5 N4 157(5) . . . 6 ?
N5 Cu5 C5 N4 -19(5) . . . 6 ?
Cu6 N6 C6 Cu5 43(12) . . . . ?
C5 Cu5 C6 N6 -83(5) . . . . ?
N5 Cu5 C6 N6 93(5) . . . . ?
Cu6 N7 C7 Cu7 -9(6) . . . . ?
C7 Cu7 C7 N7 17(4) 2_554 . . . ?
Cu8 N8 C8 Cu6 -47(30) . . . . ?
N6 Cu6 C8 N8 -150(11) . . . . ?
N7 Cu6 C8 N8 28(11) . . . . ?
C13 N9 C9 C10 0.8(9) . . . . ?
Co1 N9 C9 C10 -176.5(5) . . . . ?
N9 C9 C10 C11 -1.7(10) . . . . ?
C9 C10 C11 C12 0.8(10) . . . . ?
C10 C11 C12 C13 0.9(9) . . . . ?
C9 N9 C13 C12 1.0(7) . . . . ?
Co1 N9 C13 C12 178.6(4) . . . . ?
C9 N9 C13 C14 -177.7(5) . . . . ?
Co1 N9 C13 C14 0.0(5) . . . . ?
C11 C12 C13 N9 -1.8(8) . . . . ?
C11 C12 C13 C14 176.7(5) . . . . ?
C25 N10 C14 C15 -1.5(6) . . . . ?
Co1 N10 C14 C15 -179.9(3) . . . . ?
C25 N10 C14 C13 178.8(4) . . . . ?
Co1 N10 C14 C13 0.5(5) . . . . ?
N9 C13 C14 N10 -0.2(6) . . . . ?
C12 C13 C14 N10 -178.9(5) . . . . ?
N9 C13 C14 C15 -179.9(5) . . . . ?
C12 C13 C14 C15 1.5(8) . . . . ?
N10 C14 C15 C16 0.8(7) . . . . ?
C13 C14 C15 C16 -179.6(4) . . . . ?
C14 C15 C16 C24 0.9(7) . . . . ?
C14 C15 C16 C17 -177.7(4) . . . . ?
C15 C16 C17 C23 -142.4(5) . . . . ?
C24 C16 C17 C23 39.1(7) . . . . ?
C15 C16 C17 C18 38.8(7) . . . . ?
C24 C16 C17 C18 -139.7(5) . . . . ?
C23 C17 C18 C19 -1.1(9) . . . . ?
C16 C17 C18 C19 177.8(6) . . . . ?
C17 C18 C19 C20 1.5(10) . . . . ?
C18 C19 C20 C22 -1.8(10) . . . . ?
C18 C19 C20 C21 179.7(7) . . . . ?
C19 C20 C22 C23 1.9(10) . . . . ?
C21 C20 C22 C23 -179.7(6) . . . . ?
C18 C17 C23 C22 1.2(9) . . . . ?
C16 C17 C23 C22 -177.7(5) . . . . ?
C20 C22 C23 C17 -1.6(10) . . . . ?
C15 C16 C24 C25 -1.8(7) . . . . ?
C17 C16 C24 C25 176.8(4) . . . . ?
C14 N10 C25 C24 0.6(6) . . . . ?
Co1 N10 C25 C24 178.9(3) . . . . ?
C14 N10 C25 C26 178.2(4) . . . . ?
Co1 N10 C25 C26 -3.4(5) . . . . ?
C16 C24 C25 N10 1.1(7) . . . . ?
C16 C24 C25 C26 -176.3(4) . . . . ?
C30 N11 C26 C27 0.7(7) . . . . ?
Co1 N11 C26 C27 177.0(4) . . . . ?
C30 N11 C26 C25 -178.3(4) . . . . ?
Co1 N11 C26 C25 -2.0(5) . . . . ?
N10 C25 C26 N11 3.4(6) . . . . ?
C24 C25 C26 N11 -179.1(4) . . . . ?
N10 C25 C26 C27 -175.6(4) . . . . ?
C24 C25 C26 C27 2.0(8) . . . . ?
N11 C26 C27 C28 -0.4(8) . . . . ?
C25 C26 C27 C28 178.5(5) . . . . ?
C26 C27 C28 C29 -0.6(8) . . . . ?
C27 C28 C29 C30 1.3(9) . . . . ?
C26 N11 C30 C29 0.0(8) . . . . ?
Co1 N11 C30 C29 -175.6(4) . . . . ?
C28 C29 C30 N11 -1.0(9) . . . . ?
C35 N12 C31 C32 -1.5(7) . . . . ?
Co1 N12 C31 C32 -179.7(4) . . . . ?
N12 C31 C32 C33 -0.7(8) . . . . ?
C31 C32 C33 C34 2.0(9) . . . . ?
C32 C33 C34 C35 -1.0(8) . . . . ?
C31 N12 C35 C34 2.5(7) . . . . ?
Co1 N12 C35 C34 -179.1(4) . . . . ?
C31 N12 C35 C36 -177.4(4) . . . . ?
Co1 N12 C35 C36 1.0(5) . . . . ?
C33 C34 C35 N12 -1.3(8) . . . . ?
C33 C34 C35 C36 178.6(5) . . . . ?
C47 N13 C36 C37 2.5(6) . . . . ?
Co1 N13 C36 C37 -179.6(3) . . . . ?
C47 N13 C36 C35 -179.1(4) . . . . ?
Co1 N13 C36 C35 -1.1(5) . . . . ?
N12 C35 C36 N13 0.0(6) . . . . ?
C34 C35 C36 N13 -179.9(4) . . . . ?
N12 C35 C36 C37 178.4(4) . . . . ?
C34 C35 C36 C37 -1.5(7) . . . . ?
N13 C36 C37 C38 -0.4(6) . . . . ?
C35 C36 C37 C38 -178.7(4) . . . . ?
C36 C37 C38 C46 -1.3(6) . . . . ?
C36 C37 C38 C39 177.0(4) . . . . ?
C46 C38 C39 C40 -142.3(5) . . . . ?
C37 C38 C39 C40 39.6(7) . . . . ?
C46 C38 C39 C45 37.9(7) . . . . ?
C37 C38 C39 C45 -140.2(5) . . . . ?
C45 C39 C40 C41 0.5(9) . . . . ?
C38 C39 C40 C41 -179.4(5) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C40 C41 C42 C44 0.7(10) . . . . ?
C40 C41 C42 C43 179.0(6) . . . . ?
C41 C42 C44 C45 -0.9(10) . . . . ?
C43 C42 C44 C45 -179.1(6) . . . . ?
C40 C39 C45 C44 -0.6(9) . . . . ?
C38 C39 C45 C44 179.2(5) . . . . ?
C42 C44 C45 C39 0.8(10) . . . . ?
C37 C38 C46 C47 1.0(6) . . . . ?
C39 C38 C46 C47 -177.2(4) . . . . ?
C36 N13 C47 C46 -2.7(6) . . . . ?
Co1 N13 C47 C46 179.4(3) . . . . ?
C36 N13 C47 C48 177.5(4) . . . . ?
Co1 N13 C47 C48 -0.4(5) . . . . ?
C38 C46 C47 N13 1.0(7) . . . . ?
C38 C46 C47 C48 -179.3(4) . . . . ?
C52 N14 C48 C49 0.6(7) . . . . ?
Co1 N14 C48 C49 176.0(4) . . . . ?
C52 N14 C48 C47 -177.3(4) . . . . ?
Co1 N14 C48 C47 -1.9(5) . . . . ?
N13 C47 C48 N14 1.6(6) . . . . ?
C46 C47 C48 N14 -178.2(4) . . . . ?
N13 C47 C48 C49 -176.2(4) . . . . ?
C46 C47 C48 C49 4.0(8) . . . . ?
N14 C48 C49 C50 -0.6(8) . . . . ?
C47 C48 C49 C50 177.1(5) . . . . ?
C48 C49 C50 C51 -0.4(9) . . . . ?
C49 C50 C51 C52 1.3(9) . . . . ?
C48 N14 C52 C51 0.4(8) . . . . ?
Co1 N14 C52 C51 -174.2(5) . . . . ?
C50 C51 C52 N14 -1.3(10) . . . . ?
