#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:27:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179920 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/15/7021523.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_7021523
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Khasanov, Salavat S.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Zwitterionic {Fe(i)Pc(-2)(-)}·(TMP(+)) assemblies comprising
 anionic iron(i) phthalocyanines and coordinating
 N,N,N'-trimethylpiperazinium cations.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9870
_journal_page_last               9876
_journal_paper_doi               10.1039/c3dt50855b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H16 Co N8, C7 H17 N2'
_chemical_formula_sum            'C39 H33 Co N10'
_chemical_formula_weight         700.68
_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_date
;
'Tue Nov 13 14:26:21 2012'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.284(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4374(12)
_cell_length_b                   16.7909(14)
_cell_length_c                   16.8616(17)
_cell_measurement_reflns_used    7810
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4023
_cell_measurement_theta_min      1.7023
_cell_volume                     3380.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22160
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+1.7539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                5880
_reflns_number_total             8127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50855b.txt
_cod_data_source_block           CoPc_TMP_150K
_cod_original_cell_volume        3380.0(5)
_cod_database_code               7021523
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
Co1 Co 0.0000 0.0000 0.0000 0.01924(11) Uani 1 2 d S . .
N101 N 0.11368(15) 0.00054(9) 0.10090(11) 0.0208(4) Uani 1 1 d . . .
N102 N -0.10743(15) -0.02312(10) 0.05769(11) 0.0223(4) Uani 1 1 d . . .
N103 N 0.00858(16) -0.02886(12) 0.19924(11) 0.0278(4) Uani 1 1 d . . .
N104 N 0.27787(15) 0.03018(11) 0.05434(11) 0.0237(4) Uani 1 1 d . . .
C5 C -0.08797(18) -0.03348(13) 0.14197(13) 0.0257(5) Uani 1 1 d . . .
C6 C 0.22669(18) 0.01594(12) 0.11221(13) 0.0228(4) Uani 1 1 d . . .
C7 C 0.28668(19) 0.01486(12) 0.19860(13) 0.0244(5) Uani 1 1 d . . .
C8 C -0.22144(18) -0.03352(12) 0.02380(13) 0.0228(4) Uani 1 1 d . . .
C9 C 0.10232(19) -0.01256(12) 0.17925(13) 0.0246(5) Uani 1 1 d . . .
C11 C -0.19201(19) -0.05158(14) 0.16201(14) 0.0299(5) Uani 1 1 d . . .
C13 C -0.27534(19) -0.05080(13) 0.08781(13) 0.0264(5) Uani 1 1 d . . .
C14 C -0.3866(2) -0.06637(14) 0.08450(14) 0.0312(5) Uani 1 1 d . . .
H14 H -0.4438 -0.0662 0.0335 0.037 Uiso 1 1 calc R . .
C17 C 0.3513(2) 0.00439(14) 0.36822(15) 0.0337(6) Uani 1 1 d . . .
H17 H 0.3756 0.0007 0.4268 0.040 Uiso 1 1 calc R . .
C18 C 0.39842(19) 0.02980(14) 0.24007(14) 0.0289(5) Uani 1 1 d . . .
H18 H 0.4513 0.0431 0.2110 0.035 Uiso 1 1 calc R . .
C21 C 0.2404(2) -0.01011(14) 0.32726(14) 0.0315(5) Uani 1 1 d . . .
H21 H 0.1877 -0.0234 0.3564 0.038 Uiso 1 1 calc R . .
C23 C 0.20878(19) -0.00444(12) 0.24126(14) 0.0263(5) Uani 1 1 d . . .
C25 C 0.4292(2) 0.02453(15) 0.32492(15) 0.0328(5) Uani 1 1 d . . .
H25 H 0.5047 0.0347 0.3550 0.039 Uiso 1 1 calc R . .
C30 C -0.4107(2) -0.08210(16) 0.15823(15) 0.0393(6) Uani 1 1 d . . .
H30 H -0.4859 -0.0926 0.1579 0.047 Uiso 1 1 calc R . .
C33 C -0.3269(2) -0.08282(18) 0.23270(16) 0.0449(7) Uani 1 1 d . . .
H33 H -0.3460 -0.0938 0.2823 0.054 Uiso 1 1 calc R . .
C35 C -0.2163(2) -0.06797(16) 0.23627(15) 0.0386(6) Uani 1 1 d . . .
H35 H -0.1591 -0.0689 0.2873 0.046 Uiso 1 1 calc R . .
Co2 Co 0.0000 0.5000 0.0000 0.01876(11) Uani 1 2 d S . .
N201 N 0.12044(14) 0.42665(10) 0.02596(10) 0.0213(4) Uani 1 1 d . . .
N202 N -0.10274(14) 0.41449(10) -0.00782(11) 0.0222(4) Uani 1 1 d . A .
N203 N 0.02242(15) 0.30075(10) 0.02254(11) 0.0254(4) Uani 1 1 d . A .
N204 N -0.28010(15) 0.48499(10) -0.04248(11) 0.0227(4) Uani 1 1 d . . .
C3 C 0.11318(18) 0.34461(12) 0.03335(13) 0.0230(4) Uani 1 1 d . . .
C4 C -0.07769(18) 0.33377(12) 0.00270(13) 0.0245(5) Uani 1 1 d D . .
C10 C -0.21843(17) 0.41964(13) -0.02711(13) 0.0236(4) Uani 1 1 d D . .
C12 C 0.23353(18) 0.44393(13) 0.04115(12) 0.0224(4) Uani 1 1 d . . .
C15 C 0.22391(18) 0.30899(13) 0.05379(13) 0.0248(5) Uani 1 1 d . . .
C19 C 0.29892(18) 0.37145(13) 0.05712(13) 0.0241(5) Uani 1 1 d . . .
C24 C 0.2601(2) 0.23023(14) 0.06763(15) 0.0302(5) Uani 1 1 d . . .
H24 H 0.2082 0.1879 0.0642 0.036 Uiso 1 1 calc R . .
C27 C 0.41352(19) 0.35651(14) 0.07495(14) 0.0306(5) Uani 1 1 d . . .
H27 H 0.4654 0.3984 0.0766 0.037 Uiso 1 1 calc R . .
C28 C 0.3732(2) 0.21597(15) 0.08633(16) 0.0361(6) Uani 1 1 d . . .
H28 H 0.4005 0.1631 0.0968 0.043 Uiso 1 1 calc R . .
C29 C 0.4487(2) 0.27877(15) 0.09005(16) 0.0365(6) Uani 1 1 d . . .
H29 H 0.5266 0.2674 0.1034 0.044 Uiso 1 1 calc R . .
C21A C -0.2706(8) 0.3379(6) -0.0249(11) 0.0222(19) Uani 0.56(4) 1 d P A 1
C22A C -0.3806(8) 0.3116(8) -0.0381(10) 0.0291(19) Uani 0.56(4) 1 d PU A 1
H26 H -0.4418 0.3478 -0.0491 0.035 Uiso 0.56(4) 1 calc PR A 1
C23A C -0.3963(9) 0.2305(8) -0.0344(10) 0.0313(17) Uani 0.56(4) 1 d PU A 1
H31 H -0.4702 0.2106 -0.0433 0.038 Uiso 0.56(4) 1 calc PR A 1
C24A C -0.3066(11) 0.1765(7) -0.0178(10) 0.0307(17) Uani 0.56(4) 1 d PU A 1
H38 H -0.3219 0.1212 -0.0167 0.037 Uiso 0.56(4) 1 calc PR A 1
C25A C -0.1970(11) 0.2013(7) -0.0028(10) 0.0279(18) Uani 0.56(4) 1 d PU A 1
H34 H -0.1361 0.1649 0.0088 0.033 Uiso 0.56(4) 1 calc PR A 1
C26A C -0.1812(8) 0.2839(7) -0.0060(12) 0.0234(18) Uani 0.56(4) 1 d PU A 1
C21B C -0.2628(9) 0.3456(8) -0.0319(14) 0.026(3) Uani 0.44(4) 1 d PGDU A 2
C22B C -0.3728(8) 0.3187(10) -0.0507(12) 0.028(2) Uani 0.44(4) 1 d PGU A 2
H22B H -0.4327 0.3559 -0.0616 0.033 Uiso 0.44(4) 1 calc PR A 2
C23B C -0.3951(11) 0.2375(11) -0.0537(12) 0.033(2) Uani 0.44(4) 1 d PGU A 2
H23B H -0.4703 0.2192 -0.0665 0.039 Uiso 0.44(4) 1 calc PR A 2
C24B C -0.3074(14) 0.1831(8) -0.0378(12) 0.033(2) Uani 0.44(4) 1 d PGU A 2
H24B H -0.3227 0.1276 -0.0399 0.039 Uiso 0.44(4) 1 calc PR A 2
C25B C -0.1974(12) 0.2099(7) -0.0190(12) 0.027(2) Uani 0.44(4) 1 d PGU A 2
H25B H -0.1375 0.1727 -0.0082 0.032 Uiso 0.44(4) 1 calc PR A 2
C26B C -0.1751(9) 0.2911(7) -0.0161(14) 0.024(2) Uani 0.44(4) 1 d PGDU A 2
N301 N 0.9474(3) 0.70761(16) 0.21868(17) 0.0567(6) Uani 0.909(2) 1 d PU B 1
N302 N 1.1785(3) 0.69878(19) 0.2113(2) 0.0670(7) Uani 0.909(2) 1 d PU B 1
C304 C 1.0134(4) 0.7789(2) 0.2054(3) 0.0695(8) Uani 0.909(2) 1 d PU B 1
H30A H 0.9877 0.8264 0.2297 0.083 Uiso 0.909(2) 1 calc PR B 1
H30B H 0.9985 0.7883 0.1453 0.083 Uiso 0.909(2) 1 calc PR B 1
C303 C 1.1368(4) 0.7690(2) 0.2430(3) 0.0738(8) Uani 0.909(2) 1 d PU B 1
H30C H 1.1763 0.8167 0.2308 0.089 Uiso 0.909(2) 1 calc PR B 1
H30D H 1.1529 0.7645 0.3037 0.089 Uiso 0.909(2) 1 calc PR B 1
C301 C 0.9988(3) 0.63542(19) 0.1911(2) 0.0516(7) Uani 0.909(2) 1 d PU B 1
H30E H 0.9629 0.5871 0.2058 0.062 Uiso 0.909(2) 1 calc PR B 1
H30F H 0.9829 0.6368 0.1302 0.062 Uiso 0.909(2) 1 calc PR B 1
C306 C 0.8285(3) 0.7152(2) 0.1693(2) 0.0688(10) Uani 0.909(2) 1 d PU B 1
H30G H 0.8246 0.7204 0.1106 0.103 Uiso 0.909(2) 1 calc PR B 1
H30H H 0.7955 0.7625 0.1872 0.103 Uiso 0.909(2) 1 calc PR B 1
H30I H 0.7869 0.6677 0.1773 0.103 Uiso 0.909(2) 1 calc PR B 1
C302 C 1.1231(3) 0.6296(2) 0.2289(3) 0.0596(8) Uani 0.909(2) 1 d PU B 1
H30J H 1.1394 0.6232 0.2895 0.071 Uiso 0.909(2) 1 calc PR B 1
H30K H 1.1520 0.5820 0.2069 0.071 Uiso 0.909(2) 1 calc PR B 1
C305 C 0.9498(4) 0.7000(3) 0.3074(2) 0.0713(10) Uani 0.909(2) 1 d PU B 1
H30L H 1.0276 0.6951 0.3414 0.107 Uiso 0.909(2) 1 calc PR B 1
H30M H 0.9077 0.6526 0.3147 0.107 Uiso 0.909(2) 1 calc PR B 1
H30N H 0.9158 0.7474 0.3243 0.107 Uiso 0.909(2) 1 calc PR B 1
C307 C 1.2992(4) 0.6916(3) 0.2433(3) 0.0899(13) Uani 0.909(2) 1 d PU B 1
H30O H 1.3349 0.7398 0.2299 0.135 Uiso 0.909(2) 1 calc PR B 1
H30P H 1.3248 0.6453 0.2183 0.135 Uiso 0.909(2) 1 calc PR B 1
H30Q H 1.3193 0.6848 0.3034 0.135 Uiso 0.909(2) 1 calc PR B 1
N32A N 0.8551(14) 0.7547(10) 0.2173(12) 0.0626(13) Uani 0.091(2) 1 d PGU B 2
C32A C 0.9172(16) 0.7106(14) 0.2870(11) 0.0630(13) Uani 0.091(2) 1 d PGU B 2
H32A H 0.9115 0.6531 0.2734 0.076 Uiso 0.091(2) 1 calc PR B 2
H32B H 0.8846 0.7193 0.3335 0.076 Uiso 0.091(2) 1 calc PR B 2
C33A C 0.8997(15) 0.7410(14) 0.1490(9) 0.0649(11) Uani 0.091(2) 1 d PGU B 2
H33A H 0.8551 0.7707 0.1000 0.078 Uiso 0.091(2) 1 calc PR B 2
H33B H 0.8952 0.6836 0.1351 0.078 Uiso 0.091(2) 1 calc PR B 2
C37A C 0.7358(14) 0.7354(15) 0.1954(17) 0.066(3) Uani 0.091(2) 1 d PGU B 2
H37A H 0.6958 0.7668 0.1472 0.099 Uiso 0.091(2) 1 calc PR B 2
H37B H 0.7061 0.7477 0.2420 0.099 Uiso 0.091(2) 1 calc PR B 2
H37C H 0.7254 0.6785 0.1822 0.099 Uiso 0.091(2) 1 calc PR B 2
N31A N 1.0935(14) 0.7249(11) 0.2447(12) 0.0690(11) Uani 0.091(2) 1 d PGU B 2
C34A C 1.0199(16) 0.7680(14) 0.1704(11) 0.0692(12) Uani 0.091(2) 1 d PGU B 2
H34A H 1.0232 0.8259 0.1818 0.083 Uiso 0.091(2) 1 calc PR B 2
H34B H 1.0494 0.7589 0.1224 0.083 Uiso 0.091(2) 1 calc PR B 2
C31A C 1.0366(16) 0.7343(15) 0.3126(9) 0.0666(16) Uani 0.091(2) 1 d PGU B 2
H31A H 1.0768 0.7015 0.3606 0.080 Uiso 0.091(2) 1 calc PR B 2
H31B H 1.0422 0.7906 0.3307 0.080 Uiso 0.091(2) 1 calc PR B 2
C36A C 1.2064(14) 0.7606(16) 0.2694(17) 0.072(2) Uani 0.091(2) 1 d PGU B 2
H36A H 1.2006 0.8172 0.2817 0.108 Uiso 0.091(2) 1 calc PR B 2
H36B H 1.2412 0.7549 0.2243 0.108 Uiso 0.091(2) 1 calc PR B 2
H36C H 1.2524 0.7333 0.3187 0.108 Uiso 0.091(2) 1 calc PR B 2
C35A C 1.1077(18) 0.6396(12) 0.227(2) 0.062(2) Uani 0.091(2) 1 d PGU B 2
H35A H 1.0342 0.6137 0.2103 0.093 Uiso 0.091(2) 1 calc PR B 2
H35B H 1.1547 0.6137 0.2768 0.093 Uiso 0.091(2) 1 calc PR B 2
H35C H 1.1435 0.6352 0.1824 0.093 Uiso 0.091(2) 1 calc PR B 2
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'
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
N101 Co1 N101 180.0 3 .
N101 Co1 N102 89.77(8) 3 3
N101 Co1 N102 90.23(8) . 3
N101 Co1 N102 90.23(8) 3 .
N101 Co1 N102 89.77(8) . .
N102 Co1 N102 180.0 3 .
C9 N101 C6 105.58(17) . .
C9 N101 Co1 127.56(15) . .
C6 N101 Co1 126.84(14) . .
C8 N102 C5 105.79(17) . .
C8 N102 Co1 126.93(14) . .
C5 N102 Co1 127.28(15) . .
C5 N103 C9 120.72(19) . .
C8 N104 C6 121.01(19) 3 .
N103 C5 N102 127.4(2) . .
N103 C5 C11 121.94(19) . .
N102 C5 C11 110.67(19) . .
N104 C6 N101 127.5(2) . .
N104 C6 C7 121.8(2) . .
N101 C6 C7 110.75(18) . .
C18 C7 C23 121.5(2) . .
C18 C7 C6 131.9(2) . .
C23 C7 C6 106.66(19) . .
N104 C8 N102 127.50(19) 3 .
N104 C8 C13 121.89(19) 3 .
N102 C8 C13 110.61(18) . .
N103 C9 N101 127.3(2) . .
N103 C9 C23 121.8(2) . .
N101 C9 C23 110.94(19) . .
C13 C11 C35 121.2(2) . .
C13 C11 C5 106.09(19) . .
C35 C11 C5 132.7(2) . .
C11 C13 C14 121.2(2) . .
C11 C13 C8 106.83(19) . .
C14 C13 C8 131.9(2) . .
C30 C14 C13 117.6(2) . .
C30 C14 H14 121.2 . .
C13 C14 H14 121.2 . .
C21 C17 C25 121.3(2) . .
C21 C17 H17 119.4 . .
C25 C17 H17 119.4 . .
C25 C18 C7 117.2(2) . .
C25 C18 H18 121.4 . .
C7 C18 H18 121.4 . .
C17 C21 C23 117.3(2) . .
C17 C21 H21 121.3 . .
C23 C21 H21 121.3 . .
C21 C23 C7 121.1(2) . .
C21 C23 C9 132.8(2) . .
C7 C23 C9 106.04(19) . .
C18 C25 C17 121.6(2) . .
C18 C25 H25 119.2 . .
C17 C25 H25 119.2 . .
C14 C30 C33 121.2(2) . .
C14 C30 H30 119.4 . .
C33 C30 H30 119.4 . .
C35 C33 C30 121.5(2) . .
C35 C33 H33 119.2 . .
C30 C33 H33 119.2 . .
C33 C35 C11 117.4(2) . .
C33 C35 H35 121.3 . .
C11 C35 H35 121.3 . .
N201 Co2 N201 180.0 . 3_565
N201 Co2 N202 90.14(7) . 3_565
N201 Co2 N202 89.86(7) 3_565 3_565
N201 Co2 N202 89.86(7) . .
N201 Co2 N202 90.14(7) 3_565 .
N202 Co2 N202 180.0 3_565 .
C3 N201 C12 106.20(17) . .
C3 N201 Co2 126.80(14) . .
C12 N201 Co2 127.00(14) . .
C10 N202 C4 105.74(17) . .
C10 N202 Co2 127.04(14) . .
C4 N202 Co2 127.20(14) . .
C3 N203 C4 120.80(18) . .
C10 N204 C12 121.18(19) . 3_565
N203 C3 N201 128.11(19) . .
N203 C3 C15 121.45(19) . .
N201 C3 C15 110.42(18) . .
N203 C4 C26B 123.5(3) . .
N203 C4 N202 127.19(19) . .
C26B C4 N202 109.2(3) . .
N203 C4 C26A 120.7(3) . .
C26B C4 C26A 7.6(14) . .
N202 C4 C26A 112.0(3) . .
N204 C10 C21B 123.1(3) . .
N204 C10 N202 127.21(19) . .
C21B C10 N202 109.6(2) . .
N204 C10 C21A 121.7(3) . .
C21B C10 C21A 5.3(15) . .
N202 C10 C21A 111.1(3) . .
N204 C12 N201 127.41(19) 3_565 .
N204 C12 C19 122.33(19) 3_565 .
N201 C12 C19 110.26(18) . .
C19 C15 C24 121.7(2) . .
C19 C15 C3 106.21(18) . .
C24 C15 C3 132.1(2) . .
C27 C19 C15 120.4(2) . .
C27 C19 C12 132.8(2) . .
C15 C19 C12 106.88(19) . .
C28 C24 C15 117.7(2) . .
C28 C24 H24 121.2 . .
C15 C24 H24 121.2 . .
C29 C27 C19 117.6(2) . .
C29 C27 H27 121.2 . .
C19 C27 H27 121.2 . .
C24 C28 C29 120.6(2) . .
C24 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C27 C29 C28 122.0(2) . .
C27 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
C22A C21A C26A 120.8(5) . .
C22A C21A C10 133.4(5) . .
C26A C21A C10 105.8(5) . .
C23A C22A C21A 116.7(5) . .
C23A C22A H26 121.6 . .
C21A C22A H26 121.6 . .
C22A C23A C24A 122.2(5) . .
C22A C23A H31 118.9 . .
C24A C23A H31 118.9 . .
C25A C24A C23A 122.1(5) . .
C25A C24A H38 119.0 . .
C23A C24A H38 119.0 . .
C24A C25A C26A 115.7(5) . .
C24A C25A H34 122.2 . .
C26A C25A H34 122.2 . .
C25A C26A C21A 122.5(5) . .
C25A C26A C4 132.0(5) . .
C21A C26A C4 105.4(5) . .
C10 C21B C22B 132.0(3) . .
C10 C21B C26B 107.9(3) . .
C22B C21B C26B 120.0 . .
C23B C22B C21B 120.0 . .
C23B C22B H22B 120.0 . .
C21B C22B H22B 120.0 . .
C24B C23B C22B 120.0 . .
C24B C23B H23B 120.0 . .
C22B C23B H23B 120.0 . .
C23B C24B C25B 120.0 . .
C23B C24B H24B 120.0 . .
C25B C24B H24B 120.0 . .
C26B C25B C24B 120.0 . .
C26B C25B H25B 120.0 . .
C24B C25B H25B 120.0 . .
C4 C26B C25B 132.7(3) . .
C4 C26B C21B 107.3(3) . .
C25B C26B C21B 120.0 . .
C306 N301 C305 107.8(3) . .
C306 N301 C304 110.3(3) . .
C305 N301 C304 111.0(3) . .
C306 N301 C301 109.8(3) . .
C305 N301 C301 110.5(3) . .
C304 N301 C301 107.4(3) . .
C302 N302 C307 111.4(3) . .
C302 N302 C303 110.0(3) . .
C307 N302 C303 111.7(3) . .
N301 C304 C303 112.8(3) . .
N301 C304 H30A 109.0 . .
C303 C304 H30A 109.0 . .
N301 C304 H30B 109.0 . .
C303 C304 H30B 109.0 . .
H30A C304 H30B 107.8 . .
N302 C303 C304 111.4(3) . .
N302 C303 H30C 109.4 . .
C304 C303 H30C 109.4 . .
N302 C303 H30D 109.4 . .
C304 C303 H30D 109.4 . .
H30C C303 H30D 108.0 . .
C302 C301 N301 113.5(3) . .
C302 C301 H30E 108.9 . .
N301 C301 H30E 108.9 . .
C302 C301 H30F 108.9 . .
N301 C301 H30F 108.9 . .
H30E C301 H30F 107.7 . .
N301 C306 H30G 109.5 . .
N301 C306 H30H 109.5 . .
H30G C306 H30H 109.5 . .
N301 C306 H30I 109.5 . .
H30G C306 H30I 109.5 . .
H30H C306 H30I 109.5 . .
N302 C302 C301 111.1(3) . .
N302 C302 H30J 109.4 . .
C301 C302 H30J 109.4 . .
N302 C302 H30K 109.4 . .
C301 C302 H30K 109.4 . .
H30J C302 H30K 108.0 . .
N301 C305 H30L 109.5 . .
N301 C305 H30M 109.5 . .
H30L C305 H30M 109.5 . .
N301 C305 H30N 109.5 . .
H30L C305 H30N 109.5 . .
H30M C305 H30N 109.5 . .
N302 C307 H30O 109.5 . .
N302 C307 H30P 109.5 . .
H30O C307 H30P 109.5 . .
N302 C307 H30Q 109.5 . .
H30O C307 H30Q 109.5 . .
H30P C307 H30Q 109.5 . .
C32A N32A C33A 109.8 . .
C32A N32A C37A 111.9 . .
C33A N32A C37A 110.9 . .
N32A C32A C31A 111.8 . .
N32A C32A H32A 109.3 . .
C31A C32A H32A 109.3 . .
N32A C32A H32B 109.3 . .
C31A C32A H32B 109.3 . .
H32A C32A H32B 107.9 . .
N32A C33A C34A 110.0 . .
N32A C33A H33A 109.7 . .
C34A C33A H33A 109.7 . .
N32A C33A H33B 109.7 . .
C34A C33A H33B 109.7 . .
H33A C33A H33B 108.2 . .
N32A C37A H37A 109.5 . .
N32A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
N32A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
C36A N31A C35A 106.9 . .
C36A N31A C34A 110.3 . .
C35A N31A C34A 112.0 . .
C36A N31A C31A 110.7 . .
C35A N31A C31A 111.1 . .
C34A N31A C31A 105.9 . .
C33A C34A N31A 112.6 . .
C33A C34A H34A 109.1 . .
N31A C34A H34A 109.1 . .
C33A C34A H34B 109.1 . .
N31A C34A H34B 109.1 . .
H34A C34A H34B 107.8 . .
C32A C31A N31A 113.3 . .
C32A C31A H31A 108.9 . .
N31A C31A H31A 108.9 . .
C32A C31A H31B 108.9 . .
N31A C31A H31B 108.9 . .
H31A C31A H31B 107.7 . .
N31A C36A H36A 109.5 . .
N31A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
N31A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
N31A C35A H35A 109.5 . .
N31A C35A H35B 109.5 . .
H35A C35A H35B 109.5 . .
N31A C35A H35C 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N101 1.8827(18) 3
Co1 N101 1.8827(18) .
Co1 N102 1.9002(17) 3
Co1 N102 1.9003(17) .
N101 C9 1.385(3) .
N101 C6 1.389(3) .
N102 C8 1.383(3) .
N102 C5 1.384(3) .
N103 C5 1.315(3) .
N103 C9 1.330(3) .
N104 C8 1.309(3) 3
N104 C6 1.328(3) .
C5 C11 1.458(3) .
C6 C7 1.439(3) .
C7 C18 1.392(3) .
C7 C23 1.397(3) .
C8 N104 1.309(3) 3
C8 C13 1.451(3) .
C9 C23 1.445(3) .
C11 C13 1.383(3) .
C11 C35 1.396(3) .
C13 C14 1.394(3) .
C14 C30 1.383(3) .
C14 H14 0.9500 .
C17 C21 1.380(3) .
C17 C25 1.408(3) .
C17 H17 0.9500 .
C18 C25 1.376(3) .
C18 H18 0.9500 .
C21 C23 1.395(3) .
C21 H21 0.9500 .
C25 H25 0.9500 .
C30 C33 1.389(4) .
C30 H30 0.9500 .
C33 C35 1.382(3) .
C33 H33 0.9500 .
C35 H35 0.9500 .
Co2 N201 1.8933(17) .
Co2 N201 1.8933(17) 3_565
Co2 N202 1.9018(17) 3_565
Co2 N202 1.9019(17) .
N201 C3 1.388(3) .
N201 C12 1.388(3) .
N202 C10 1.386(3) .
N202 C4 1.391(3) .
N203 C3 1.317(3) .
N203 C4 1.318(3) .
N204 C10 1.322(3) .
N204 C12 1.324(3) 3_565
C3 C15 1.452(3) .
C4 C26B 1.366(15) .
C4 C26A 1.507(13) .
C10 C21B 1.354(15) .
C10 C21A 1.523(13) .
C12 N204 1.324(3) 3_565
C12 C19 1.446(3) .
C15 C19 1.394(3) .
C15 C24 1.395(3) .
C19 C27 1.394(3) .
C24 C28 1.374(3) .
C24 H24 0.9500 .
C27 C29 1.378(3) .
C27 H27 0.9500 .
C28 C29 1.402(4) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C21A C22A 1.395(7) .
C21A C26A 1.400(6) .
C22A C23A 1.379(7) .
C22A H26 0.9500 .
C23A C24A 1.403(7) .
C23A H31 0.9500 .
C24A C25A 1.380(7) .
C24A H38 0.9500 .
C25A C26A 1.404(7) .
C25A H34 0.9500 .
C21B C22B 1.3900 .
C21B C26B 1.3900 .
C22B C23B 1.3900 .
C22B H22B 0.9500 .
C23B C24B 1.3900 .
C23B H23B 0.9500 .
C24B C25B 1.3900 .
C24B H24B 0.9500 .
C25B C26B 1.3900 .
C25B H25B 0.9500 .
N301 C306 1.486(5) .
N301 C305 1.493(4) .
N301 C304 1.503(5) .
N301 C301 1.503(4) .
N302 C302 1.424(5) .
N302 C307 1.450(5) .
N302 C303 1.450(5) .
C304 C303 1.497(6) .
C304 H30A 0.9900 .
C304 H30B 0.9900 .
C303 H30C 0.9900 .
C303 H30D 0.9900 .
C301 C302 1.502(5) .
C301 H30E 0.9900 .
C301 H30F 0.9900 .
C306 H30G 0.9800 .
C306 H30H 0.9800 .
C306 H30I 0.9800 .
C302 H30J 0.9900 .
C302 H30K 0.9900 .
C305 H30L 0.9800 .
C305 H30M 0.9800 .
C305 H30N 0.9800 .
C307 H30O 0.9800 .
C307 H30P 0.9800 .
C307 H30Q 0.9800 .
N32A C32A 1.4198 .
N32A C33A 1.4317 .
N32A C37A 1.4612 .
C32A C31A 1.4801 .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A C34A 1.5055 .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
N31A C36A 1.4747 .
N31A C35A 1.4825 .
N31A C34A 1.5127 .
N31A C31A 1.5135 .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
