#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/47/2014703.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014703
loop_
_publ_author_name
'Li, Yan-Ping'
'Yang, Pin'
'Huang, Zi-Xiang'
'Xie, Fu-Xin'
_publ_section_title
;
 Cyano-bridged extended heteronuclear supramolecular architectures with
 hexacyanocobalt(III) as building blocks
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m122
_journal_page_last               m124
_journal_paper_doi               10.1107/S0108270104033943
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu3 Co2 (C N)6 (C26 H32 N6)3], C3 H7 N O, 3H2 O'
_chemical_formula_moiety         'C84 H96 Co2 Cu3 N24, C3 H7 N O, 3H2 O'
_chemical_formula_sum            'C87 H109 Co2 Cu3 N25 O4'
_chemical_formula_weight         1877.47
_chemical_name_systematic
'poly[[tris[(5,12-dimethyl-7,14-diphenyl-1,4,8,11-tetracyclotetradiene)copper(II)]-tri-μ-cyamo-bis[tricyanocobalt(III)]]dimethylformamide solvate trihydrate]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.0160(10)
_cell_angle_beta                 93.6840(10)
_cell_angle_gamma                101.9660(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2510(3)
_cell_length_b                   16.4054(5)
_cell_length_c                   17.8005(5)
_cell_measurement_reflns_used    5807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.28
_cell_volume                     2400.55(13)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'φ and ω 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12146
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             979
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.761
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0755
_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)+(0.0864P)²+7.5968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                6842
_reflns_number_total             8189
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hj1035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2014703
_cod_database_fobs_code          2014703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co 0.55270(8) 0.17831(5) 0.31724(4) 0.0357(2) Uani d . 1 . . Co
Cu1 0.5000 0.0000 0.5000 0.0449(3) Uani d S 1 . . Cu
Cu2 0.5000 0.0000 0.0000 0.0447(3) Uani d S 1 . . Cu
Cu3 0.5000 0.5000 0.5000 0.0409(3) Uani d S 1 . . Cu
N1 0.3508(5) 0.0635(3) 0.5583(3) 0.0433(10) Uani d . 1 . . N
N2 0.6667(5) 0.1146(3) 0.5373(3) 0.0435(10) Uani d . 1 . . N
H2C 0.6614 0.1378 0.4987 0.052 Uiso calc R 1 . . H
N3 0.3584(5) 0.0793(3) 0.0303(3) 0.0420(10) Uani d . 1 . . N
N4 0.6787(5) 0.1021(3) 0.0155(3) 0.0458(11) Uani d . 1 . . N
H4D 0.7233 0.1244 0.0691 0.055 Uiso calc R 1 . . H
N5 0.2875(5) 0.4346(3) 0.4527(3) 0.0426(10) Uani d . 1 . . N
N6 0.5587(5) 0.4978(3) 0.3910(3) 0.0447(10) Uani d . 1 . . N
H6B 0.5883 0.4454 0.3657 0.054 Uiso calc R 1 . . H
N41 0.4186(7) 0.0344(4) 0.3781(4) 0.0631(14) Uani d . 1 . . N
N42 0.5705(7) 0.0346(4) 0.1499(3) 0.0620(14) Uani d . 1 . . N
N43 0.5426(7) 0.3435(4) 0.4715(3) 0.0674(16) Uani d . 1 . . N
N44 0.8571(6) 0.1742(4) 0.3889(4) 0.0624(14) Uani d . 1 . . N
N45 0.7111(7) 0.3306(5) 0.2726(4) 0.0719(17) Uani d . 1 . . N
N46 0.2397(7) 0.1708(5) 0.2461(4) 0.0705(16) Uani d . 1 . . N
C1 0.1936(6) -0.0843(4) 0.4645(4) 0.0526(14) Uani d . 1 . . C
H1A 0.1097 -0.1333 0.4601 0.063 Uiso calc R 1 . . H
H1B 0.1761 -0.0686 0.4181 0.063 Uiso calc R 1 . . H
C2 0.2070(7) -0.0024(4) 0.5440(4) 0.0560(15) Uani d . 1 . . C
H2A 0.1256 0.0258 0.5412 0.067 Uiso calc R 1 . . H
H2B 0.2009 -0.0210 0.5894 0.067 Uiso calc R 1 . . H
C3 0.3665(6) 0.1481(4) 0.5995(3) 0.0462(13) Uani d . 1 . . C
C4 0.2457(8) 0.1917(5) 0.6368(5) 0.0693(19) Uani d . 1 . . C
H4A 0.1672 0.1464 0.6417 0.104 Uiso calc R 1 . . H
H4B 0.2058 0.2167 0.6019 0.104 Uiso calc R 1 . . H
H4C 0.2868 0.2398 0.6906 0.104 Uiso calc R 1 . . H
C5 0.5127(7) 0.2159(4) 0.6132(5) 0.0593(16) Uani d . 1 . . C
H5A 0.5187 0.2685 0.6646 0.071 Uiso calc R 1 . . H
H5B 0.5102 0.2366 0.5692 0.071 Uiso calc R 1 . . H
C6 0.6565(6) 0.1855(4) 0.6172(4) 0.0507(14) Uani d . 1 . . C
H6A 0.6546 0.1590 0.6579 0.061 Uiso calc R 1 . . H
C7 0.7881(7) 0.2700(4) 0.6487(4) 0.0520(14) Uani d . 1 . . C
C8 0.8736(8) 0.2989(5) 0.7255(4) 0.0664(18) Uani d . 1 . . C
H8A 0.8566 0.2640 0.7560 0.080 Uiso calc R 1 . . H
C9 0.9853(9) 0.3808(6) 0.7568(5) 0.077(2) Uani d . 1 . . C
H9A 1.0448 0.3991 0.8076 0.092 Uiso calc R 1 . . H
C10 1.0084(8) 0.4338(5) 0.7146(5) 0.071(2) Uani d . 1 . . C
H10A 1.0807 0.4893 0.7373 0.085 Uiso calc R 1 . . H
C11 0.9260(8) 0.4060(5) 0.6387(5) 0.0645(18) Uani d . 1 . . C
H11A 0.9425 0.4426 0.6097 0.077 Uiso calc R 1 . . H
C12 0.8177(7) 0.3235(4) 0.6044(4) 0.0553(15) Uani d . 1 . . C
H12A 0.7647 0.3039 0.5516 0.066 Uiso calc R 1 . . H
C13 0.2161(7) -0.0584(4) 0.0355(5) 0.0587(16) Uani d . 1 . . C
H13A 0.2498 -0.0433 0.0932 0.070 Uiso calc R 1 . . H
H13B 0.1176 -0.1006 0.0190 0.070 Uiso calc R 1 . . H
C14 0.2079(7) 0.0257(4) 0.0252(5) 0.0600(17) Uani d . 1 . . C
H14A 0.1492 0.0095 -0.0281 0.072 Uiso calc R 1 . . H
H14B 0.1589 0.0618 0.0680 0.072 Uiso calc R 1 . . H
C15 0.3835(7) 0.1657(4) 0.0511(3) 0.0453(13) Uani d . 1 . . C
C16 0.2664(9) 0.2187(5) 0.0728(5) 0.0686(19) Uani d . 1 . . C
H16A 0.2265 0.2128 0.1194 0.103 Uiso calc R 1 . . H
H16B 0.1872 0.1950 0.0264 0.103 Uiso calc R 1 . . H
H16C 0.3106 0.2821 0.0864 0.103 Uiso calc R 1 . . H
C17 0.5368(7) 0.2210(4) 0.0568(4) 0.0565(15) Uani d . 1 . . C
H17A 0.5850 0.2451 0.1139 0.068 Uiso calc R 1 . . H
H17B 0.5250 0.2732 0.0462 0.068 Uiso calc R 1 . . H
C18 0.6456(7) 0.1797(4) 0.0032(4) 0.0540(14) Uani d . 1 . . C
H18A 0.5959 0.1555 -0.0542 0.065 Uiso calc R 1 . . H
C19 0.7822(7) 0.2551(4) 0.0132(4) 0.0528(14) Uani d . 1 . . C
C20 0.7900(11) 0.2912(5) -0.0434(5) 0.081(2) Uani d . 1 . . C
H20A 0.7151 0.2674 -0.0893 0.097 Uiso calc R 1 . . H
C21 0.9080(14) 0.3630(7) -0.0335(7) 0.102(3) Uani d . 1 . . C
H21A 0.9107 0.3884 -0.0719 0.122 Uiso calc R 1 . . H
C22 1.0206(11) 0.3972(6) 0.0317(6) 0.086(3) Uani d . 1 . . C
H22A 1.1031 0.4431 0.0360 0.104 Uiso calc R 1 . . H
C23 1.0125(9) 0.3643(5) 0.0903(5) 0.073(2) Uani d . 1 . . C
H23A 1.0875 0.3893 0.1363 0.088 Uiso calc R 1 . . H
C24 0.8926(8) 0.2934(5) 0.0821(5) 0.0693(19) Uani d . 1 . . C
H24A 0.8862 0.2715 0.1230 0.083 Uiso calc R 1 . . H
C25 0.3083(7) 0.4261(5) 0.5847(4) 0.0568(16) Uani d . 1 . . C
H25A 0.2582 0.4319 0.6321 0.068 Uiso calc R 1 . . H
H25B 0.3377 0.3688 0.5662 0.068 Uiso calc R 1 . . H
C26 0.2042(7) 0.4252(5) 0.5176(4) 0.0596(17) Uani d . 1 . . C
H26A 0.1267 0.3682 0.4946 0.071 Uiso calc R 1 . . H
H26B 0.1567 0.4752 0.5394 0.071 Uiso calc R 1 . . H
C27 0.2233(6) 0.4017(4) 0.3777(3) 0.0428(12) Uani d . 1 . . C
C28 0.0632(8) 0.3493(5) 0.3481(4) 0.0654(18) Uani d . 1 . . C
H28A 0.0385 0.3085 0.3747 0.098 Uiso calc R 1 . . H
H28B 0.0478 0.3145 0.2893 0.098 Uiso calc R 1 . . H
H28C 0.0003 0.3911 0.3613 0.098 Uiso calc R 1 . . H
C29 0.3072(7) 0.4115(4) 0.3108(3) 0.0516(14) Uani d . 1 . . C
H29A 0.2354 0.4094 0.2675 0.062 Uiso calc R 1 . . H
H29B 0.3470 0.3583 0.2872 0.062 Uiso calc R 1 . . H
C30 0.4348(6) 0.4958(4) 0.3337(3) 0.0461(13) Uani d . 1 . . C
H30A 0.3954 0.5483 0.3644 0.055 Uiso calc R 1 . . H
C31 0.4755(6) 0.5065(4) 0.2564(3) 0.0433(12) Uani d . 1 . . C
C32 0.4028(8) 0.5564(4) 0.2273(4) 0.0603(16) Uani d . 1 . . C
H32A 0.3302 0.5816 0.2550 0.072 Uiso calc R 1 . . H
C33 0.4359(11) 0.5694(5) 0.1576(5) 0.077(2) Uani d . 1 . . C
H33A 0.3848 0.6020 0.1379 0.093 Uiso calc R 1 . . H
C34 0.5455(10) 0.5335(6) 0.1178(4) 0.072(2) Uani d . 1 . . C
H34A 0.5723 0.5449 0.0727 0.087 Uiso calc R 1 . . H
C35 0.6156(8) 0.4812(5) 0.1437(4) 0.0596(16) Uani d . 1 . . C
H35A 0.6855 0.4543 0.1145 0.072 Uiso calc R 1 . . H
C36 0.5819(7) 0.4687(4) 0.2133(4) 0.0514(14) Uani d . 1 . . C
H36A 0.6313 0.4343 0.2316 0.062 Uiso calc R 1 . . H
C41 0.4651(6) 0.0886(4) 0.3541(3) 0.0447(12) Uani d . 1 . . C
C42 0.5648(6) 0.0876(4) 0.2133(3) 0.0424(12) Uani d . 1 . . C
C43 0.5432(7) 0.2778(4) 0.4160(4) 0.0505(14) Uani d . 1 . . C
C44 0.7422(6) 0.1759(3) 0.3620(3) 0.0400(12) Uani d . 1 . . C
C45 0.6489(7) 0.2708(4) 0.2851(3) 0.0455(13) Uani d . 1 . . C
C46 0.3574(7) 0.1750(4) 0.2729(3) 0.0456(13) Uani d . 1 . . C
C51 0.337(2) 0.137(2) 0.8019(18) 0.136(9) Uiso d PD 0.50 . . C
H51A 0.3515 0.0815 0.7983 0.163 Uiso calc PR 0.50 . . H
C52 0.082(4) 0.067(3) 0.785(2) 0.171(12) Uiso d P 0.50 . . C
H52A 0.1080 0.0102 0.7757 0.257 Uiso calc PR 0.50 . . H
H52B 0.0338 0.0633 0.7343 0.257 Uiso calc PR 0.50 . . H
H52C 0.0141 0.0768 0.8249 0.257 Uiso calc PR 0.50 . . H
C53 0.156(4) 0.216(2) 0.853(2) 0.153(10) Uiso d P 0.50 . . C
H53A 0.0925 0.2127 0.8930 0.230 Uiso calc PR 0.50 . . H
H53B 0.1056 0.2309 0.8132 0.230 Uiso calc PR 0.50 . . H
H53C 0.2474 0.2619 0.8805 0.230 Uiso calc PR 0.50 . . H
N 0.189(2) 0.1269(15) 0.8107(13) 0.119(6) Uiso d PD 0.50 . . N
O 0.470(3) 0.1768(16) 0.7955(15) 0.172(8) Uiso d PD 0.50 . . O
O1 0.1361(11) 0.1425(12) 0.4438(7) 0.110(5) Uani d P 0.50 . . O
H1 0.1045 0.1008 0.4226 0.132 Uiso d P 0.50 . . H
H2 0.1547 0.1846 0.4515 0.132 Uiso d P 0.50 . . H
O2 0.9342(6) 0.1380(5) 0.1697(3) 0.0900(17) Uani d D 1 . . O
H4 0.9600 0.1256 0.1162 0.108 Uiso d D 1 . . H
H3 0.9934 0.1143 0.1985 0.108 Uiso d D 1 . . H
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C41 Co C44 . . 88.0(2) ?
C41 Co C43 . . 93.8(3) ?
C44 Co C43 . . 91.4(2) ?
C41 Co C42 . . 91.8(2) ?
C44 Co C42 . . 90.6(2) ?
C43 Co C42 . . 174.0(3) ?
C41 Co C45 . . 177.0(2) ?
C44 Co C45 . . 89.4(2) ?
C43 Co C45 . . 84.6(3) ?
C42 Co C45 . . 89.8(2) ?
C41 Co C46 . . 89.0(2) ?
C44 Co C46 . . 177.0(2) ?
C43 Co C46 . . 89.5(2) ?
C42 Co C46 . . 88.8(2) ?
C45 Co C46 . . 93.6(2) ?
N1 Cu1 N1 2_656 . 180.0(3) ?
N1 Cu1 N2 2_656 2_656 95.05(18) ?
N1 Cu1 N2 . 2_656 84.95(18) ?
N1 Cu1 N2 2_656 . 84.95(18) ?
N1 Cu1 N2 . . 95.05(18) ?
N2 Cu1 N2 2_656 . 180.0(3) ?
N1 Cu1 N41 2_656 . 92.38(19) ?
N1 Cu1 N41 . . 87.62(19) ?
N2 Cu1 N41 2_656 . 92.98(18) ?
N2 Cu1 N41 . . 87.02(18) ?
N3 Cu2 N3 2_655 . 180.0(2) ?
N3 Cu2 N4 2_655 2_655 95.11(18) ?
N3 Cu2 N4 . 2_655 84.89(18) ?
N3 Cu2 N4 2_655 . 84.89(18) ?
N3 Cu2 N4 . . 95.11(18) ?
N4 Cu2 N4 2_655 . 180.0(3) ?
N3 Cu2 N42 2_655 . 90.30(18) ?
N3 Cu2 N42 . . 89.70(18) ?
N4 Cu2 N42 2_655 . 92.7(2) ?
N4 Cu2 N42 . . 87.3(2) ?
N5 Cu3 N5 2_666 . 180.0000(10) ?
N5 Cu3 N6 2_666 2_666 94.72(18) ?
N5 Cu3 N6 . 2_666 85.28(18) ?
N5 Cu3 N6 2_666 . 85.28(18) ?
N5 Cu3 N6 . . 94.72(18) ?
N6 Cu3 N6 2_666 . 180.0000(10) ?
N5 Cu3 N43 2_666 . 94.00(19) ?
N5 Cu3 N43 . . 86.00(19) ?
N6 Cu3 N43 2_666 . 86.6(2) ?
N6 Cu3 N43 . . 93.4(2) ?
C3 N1 C2 . . 121.0(5) ?
C3 N1 Cu1 . . 128.3(4) ?
C2 N1 Cu1 . . 110.7(3) ?
C6 N2 C1 . 2_656 114.4(5) ?
C6 N2 Cu1 . . 113.3(3) ?
C1 N2 Cu1 2_656 . 105.5(3) ?
C6 N2 H2C . . 107.8 ?
C1 N2 H2C 2_656 . 107.8 ?
Cu1 N2 H2C . . 107.8 ?
C15 N3 C14 . . 120.1(5) ?
C15 N3 Cu2 . . 128.9(4) ?
C14 N3 Cu2 . . 110.9(3) ?
C18 N4 C13 . 2_655 115.4(5) ?
C18 N4 Cu2 . . 115.6(4) ?
C13 N4 Cu2 2_655 . 106.0(3) ?
C18 N4 H4D . . 106.4 ?
C13 N4 H4D 2_655 . 106.4 ?
Cu2 N4 H4D . . 106.4 ?
C27 N5 C26 . . 121.0(5) ?
C27 N5 Cu3 . . 128.7(4) ?
C26 N5 Cu3 . . 110.3(3) ?
C25 N6 C30 2_666 . 116.9(5) ?
C25 N6 Cu3 2_666 . 104.5(3) ?
C30 N6 Cu3 . . 113.8(3) ?
C25 N6 H6B 2_666 . 107.0 ?
C30 N6 H6B . . 107.0 ?
Cu3 N6 H6B . . 107.0 ?
C41 N41 Cu1 . . 135.2(5) y
C42 N42 Cu2 . . 139.3(5) y
C43 N43 Cu3 . . 138.8(5) y
N2 C1 C2 2_656 . 109.2(5) ?
N2 C1 H1A 2_656 . 109.8 ?
C2 C1 H1A . . 109.8 ?
N2 C1 H1B 2_656 . 109.8 ?
C2 C1 H1B . . 109.8 ?
H1A C1 H1B . . 108.3 ?
N1 C2 C1 . . 109.2(5) ?
N1 C2 H2A . . 109.8 ?
C1 C2 H2A . . 109.8 ?
N1 C2 H2B . . 109.8 ?
C1 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.3 ?
N1 C3 C5 . . 121.2(5) ?
N1 C3 C4 . . 125.4(5) ?
C5 C3 C4 . . 113.5(5) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 C6 . . 118.4(5) ?
C3 C5 H5A . . 107.7 ?
C6 C5 H5A . . 107.7 ?
C3 C5 H5B . . 107.7 ?
C6 C5 H5B . . 107.7 ?
H5A C5 H5B . . 107.1 ?
N2 C6 C5 . . 111.3(5) ?
N2 C6 C7 . . 113.6(5) ?
C5 C6 C7 . . 108.4(5) ?
N2 C6 H6A . . 107.8 ?
C5 C6 H6A . . 107.8 ?
C7 C6 H6A . . 107.8 ?
C8 C7 C12 . . 118.5(6) ?
C8 C7 C6 . . 120.2(6) ?
C12 C7 C6 . . 121.0(5) ?
C7 C8 C9 . . 119.7(7) ?
C7 C8 H8A . . 120.1 ?
C9 C8 H8A . . 120.1 ?
C10 C9 C8 . . 121.0(7) ?
C10 C9 H9A . . 119.5 ?
C8 C9 H9A . . 119.5 ?
C9 C10 C11 . . 120.0(6) ?
C9 C10 H10A . . 120.0 ?
C11 C10 H10A . . 120.0 ?
C10 C11 C12 . . 120.5(7) ?
C10 C11 H11A . . 119.8 ?
C12 C11 H11A . . 119.8 ?
C11 C12 C7 . . 120.1(6) ?
C11 C12 H12A . . 119.9 ?
C7 C12 H12A . . 119.9 ?
N4 C13 C14 2_655 . 109.8(5) ?
N4 C13 H13A 2_655 . 109.7 ?
C14 C13 H13A . . 109.7 ?
N4 C13 H13B 2_655 . 109.7 ?
C14 C13 H13B . . 109.7 ?
H13A C13 H13B . . 108.2 ?
N3 C14 C13 . . 110.0(5) ?
N3 C14 H14A . . 109.7 ?
C13 C14 H14A . . 109.7 ?
N3 C14 H14B . . 109.7 ?
C13 C14 H14B . . 109.7 ?
H14A C14 H14B . . 108.2 ?
N3 C15 C17 . . 120.5(5) ?
N3 C15 C16 . . 124.2(6) ?
C17 C15 C16 . . 115.3(5) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 C18 . . 121.3(5) ?
C15 C17 H17A . . 107.0 ?
C18 C17 H17A . . 107.0 ?
C15 C17 H17B . . 107.0 ?
C18 C17 H17B . . 107.0 ?
H17A C17 H17B . . 106.7 ?
N4 C18 C17 . . 112.9(5) ?
N4 C18 C19 . . 114.9(5) ?
C17 C18 C19 . . 109.2(5) ?
N4 C18 H18A . . 106.4 ?
C17 C18 H18A . . 106.4 ?
C19 C18 H18A . . 106.4 ?
C20 C19 C24 . . 118.8(6) ?
C20 C19 C18 . . 119.1(6) ?
C24 C19 C18 . . 121.8(6) ?
C19 C20 C21 . . 120.4(8) ?
C19 C20 H20A . . 119.8 ?
C21 C20 H20A . . 119.8 ?
C22 C21 C20 . . 120.8(9) ?
C22 C21 H21A . . 119.6 ?
C20 C21 H21A . . 119.6 ?
C23 C22 C21 . . 119.7(8) ?
C23 C22 H22A . . 120.1 ?
C21 C22 H22A . . 120.1 ?
C22 C23 C24 . . 120.0(8) ?
C22 C23 H23A . . 120.0 ?
C24 C23 H23A . . 120.0 ?
C19 C24 C23 . . 120.1(7) ?
C19 C24 H24A . . 119.9 ?
C23 C24 H24A . . 119.9 ?
N6 C25 C26 2_666 . 110.6(6) ?
N6 C25 H25A 2_666 . 109.5 ?
C26 C25 H25A . . 109.5 ?
N6 C25 H25B 2_666 . 109.5 ?
C26 C25 H25B . . 109.5 ?
H25A C25 H25B . . 108.1 ?
N5 C26 C25 . . 109.4(5) ?
N5 C26 H26A . . 109.8 ?
C25 C26 H26A . . 109.8 ?
N5 C26 H26B . . 109.8 ?
C25 C26 H26B . . 109.8 ?
H26A C26 H26B . . 108.2 ?
N5 C27 C28 . . 124.1(5) ?
N5 C27 C29 . . 121.4(5) ?
C28 C27 C29 . . 114.4(5) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 C30 . . 118.3(5) ?
C27 C29 H29A . . 107.7 ?
C30 C29 H29A . . 107.7 ?
C27 C29 H29B . . 107.7 ?
C30 C29 H29B . . 107.7 ?
H29A C29 H29B . . 107.1 ?
N6 C30 C31 . . 116.3(5) ?
N6 C30 C29 . . 111.4(5) ?
C31 C30 C29 . . 110.1(4) ?
N6 C30 H30A . . 106.1 ?
C31 C30 H30A . . 106.1 ?
C29 C30 H30A . . 106.1 ?
C32 C31 C36 . . 118.2(5) ?
C32 C31 C30 . . 118.4(5) ?
C36 C31 C30 . . 123.4(5) ?
C33 C32 C31 . . 121.2(7) ?
C33 C32 H32A . . 119.4 ?
C31 C32 H32A . . 119.4 ?
C34 C33 C32 . . 119.1(7) ?
C34 C33 H33A . . 120.4 ?
C32 C33 H33A . . 120.4 ?
C35 C34 C33 . . 120.8(6) ?
C35 C34 H34A . . 119.6 ?
C33 C34 H34A . . 119.6 ?
C34 C35 C36 . . 119.6(7) ?
C34 C35 H35A . . 120.2 ?
C36 C35 H35A . . 120.2 ?
C35 C36 C31 . . 121.0(6) ?
C35 C36 H36A . . 119.5 ?
C31 C36 H36A . . 119.5 ?
N41 C41 Co . . 176.7(5) y
N42 C42 Co . . 178.0(5) y
N43 C43 Co . . 172.9(6) y
N44 C44 Co . . 179.8(7) y
N45 C45 Co . . 174.4(6) y
N46 C46 Co . . 178.3(6) y
O C51 N . . 158(3) ?
O C51 H51A . . 101.0 ?
N C51 H51A . . 101.0 ?
N C52 H52A . . 109.5 ?
N C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
N C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
N C53 H53A . . 109.5 ?
N C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
N C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C52 N C51 . . 135(3) ?
C52 N C53 . . 113(3) ?
C51 N C53 . . 111(2) ?
H22C O2 H22D . . 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co C41 . 1.893(6) y
Co C44 . 1.893(6) y
Co C43 . 1.896(6) y
Co C42 . 1.896(5) y
Co C45 . 1.898(6) y
Co C46 . 1.907(6) y
Cu1 N1 2_656 2.000(5) ?
Cu1 N1 . 2.000(5) y
Cu1 N2 2_656 2.011(4) ?
Cu1 N2 . 2.011(4) y
Cu1 N41 . 2.553(5) y
Cu2 N3 2_655 1.987(4) ?
Cu2 N3 . 1.987(4) y
Cu2 N4 2_655 2.012(5) ?
Cu2 N4 . 2.012(5) y
Cu2 N42 . 2.511(5) y
Cu3 N5 2_666 1.982(4) ?
Cu3 N5 . 1.982(4) y
Cu3 N6 2_666 2.037(4) ?
Cu3 N6 . 2.037(4) y
Cu3 N43 . 2.537(6) y
N1 C3 . 1.263(7) ?
N1 C2 . 1.466(7) ?
N2 C6 . 1.468(7) ?
N2 C1 2_656 1.476(8) ?
N2 H2C . 0.9100 ?
N3 C15 . 1.281(7) ?
N3 C14 . 1.461(8) ?
N4 C18 . 1.460(8) ?
N4 C13 2_655 1.476(8) ?
N4 H4D . 0.9100 ?
N5 C27 . 1.277(7) ?
N5 C26 . 1.468(7) ?
N6 C25 2_666 1.459(7) ?
N6 C30 . 1.472(7) ?
N6 H6B . 0.9100 ?
N41 C41 . 1.149(8) ?
N42 C42 . 1.135(7) ?
N43 C43 . 1.144(8) ?
N44 C44 . 1.148(7) ?
N45 C45 . 1.139(8) ?
N46 C46 . 1.137(8) ?
C1 N2 2_656 1.476(8) ?
C1 C2 . 1.499(9) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C5 . 1.498(8) ?
C3 C4 . 1.503(9) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C6 . 1.520(9) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.524(8) ?
C6 H6A . 0.9800 ?
C7 C8 . 1.384(9) ?
C7 C12 . 1.393(9) ?
C8 C9 . 1.395(10) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.349(12) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.362(11) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.386(9) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 N4 2_655 1.476(8) ?
C13 C14 . 1.478(10) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C17 . 1.491(9) ?
C15 C16 . 1.504(8) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.512(9) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.520(9) ?
C18 H18A . 0.9800 ?
C19 C20 . 1.352(10) ?
C19 C24 . 1.383(10) ?
C20 C21 . 1.374(12) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.357(14) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.348(12) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.385(10) ?
C23 H23A . 0.9300 ?
C24 H24A . 0.9300 ?
C25 N6 2_666 1.459(7) ?
C25 C26 . 1.479(9) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.493(8) ?
C27 C29 . 1.504(8) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.514(8) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 C31 . 1.513(8) ?
C30 H30A . 0.9800 ?
C31 C32 . 1.381(9) ?
C31 C36 . 1.386(8) ?
C32 C33 . 1.381(10) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.376(12) ?
C33 H33A . 0.9300 ?
C34 C35 . 1.366(11) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.377(9) ?
C35 H35A . 0.9300 ?
C36 H36A . 0.9300 ?
C51 O . 1.298(17) ?
C51 N . 1.373(17) ?
C51 H51A . 0.9300 ?
C52 N . 1.17(4) ?
C52 H52A . 0.9600 ?
C52 H52B . 0.9600 ?
C52 H52C . 0.9600 ?
C53 N . 1.47(3) ?
C53 H53A . 0.9600 ?
C53 H53B . 0.9600 ?
C53 H53C . 0.9600 ?
O1 H1 . 0.7704 ?
O2 H22C . 0.9611 ?
O2 H22D . 0.9705 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4D O2 . 0.91 2.47 3.281(7) 149 y
N6 H6B N45 . 0.91 2.51 3.380(9) 161 y
O2 H22D N46 1_655 0.97 2.24 2.912(8) 125 y
