#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:57:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180457 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212679.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_7212679
loop_
_publ_author_name
'Janczak, Jan'
'Kubiak, Ryszard'
_publ_section_title
;
 Pyrazine control of the supramolecular chemistry of iron(ii) and
 cobalt(ii) phthalocyanines
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3599
_journal_paper_doi               10.1039/c003440a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C68 H36 Co2 N18, C40 H24 Co N12'
_chemical_formula_sum            'C108 H60 Co3 N30'
_chemical_formula_weight         1954.65
_chemical_name_systematic
;
?
;
_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                103.62(2)
_cell_angle_beta                 98.36(1)
_cell_angle_gamma                94.92(1)
_cell_formula_units_Z            1
_cell_length_a                   11.597(2)
_cell_length_b                   13.436(3)
_cell_length_c                   14.524(3)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.93
_cell_volume                     2159.1(8)
_computing_cell_refinement
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_data_collection
;
Oxford Diffraction Poland (2006). CrysAlis CCD, Version 171.32.6
;
_computing_data_reduction
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       ω-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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24306
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0356
_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)+(0.0074P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                5697
_reflns_number_total             9493
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c003440a.txt
_cod_data_source_block           Co_Comp_III
_cod_database_code               7212679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.0000 0.0000 0.0000 0.03555(13) Uani 1 2 d S
N1 N -0.06965(14) -0.08846(11) 0.06866(11) 0.0318(4) Uani 1 1 d .
N2 N 0.10326(16) -0.13036(12) 0.15934(11) 0.0324(5) Uani 1 1 d .
N3 N 0.15280(13) -0.01583(11) 0.06106(11) 0.0315(4) Uani 1 1 d .
N4 N 0.27564(14) 0.09208(13) -0.00784(13) 0.0366(5) Uani 1 1 d .
C1 C -0.1880(2) -0.11853(15) 0.06138(14) 0.0320(6) Uani 1 1 d .
C2 C -0.20560(19) -0.18768(14) 0.12282(14) 0.0305(6) Uani 1 1 d .
C3 C -0.30630(19) -0.23857(15) 0.14029(14) 0.0387(6) Uani 1 1 d .
H3 H -0.3807 -0.2300 0.1117 0.046 Uiso 1 1 calc R
C4 C -0.2916(2) -0.30271(15) 0.20198(15) 0.0438(6) Uani 1 1 d .
H4 H -0.3574 -0.3370 0.2160 0.053 Uiso 1 1 calc R
C5 C -0.1803(2) -0.31678(15) 0.24341(15) 0.0451(7) Uani 1 1 d .
H5 H -0.1733 -0.3617 0.2833 0.054 Uiso 1 1 calc R
C6 C -0.07957(19) -0.26551(15) 0.22675(14) 0.0395(6) Uani 1 1 d .
H6 H -0.0052 -0.2745 0.2551 0.047 Uiso 1 1 calc R
C7 C -0.09438(18) -0.20011(14) 0.16582(14) 0.0300(5) Uani 1 1 d .
C8 C -0.01139(19) -0.13689(15) 0.13149(14) 0.0312(5) Uani 1 1 d .
C9 C 0.17834(19) -0.07302(15) 0.12667(14) 0.0310(5) Uani 1 1 d .
C10 C 0.30402(18) -0.06313(15) 0.15787(14) 0.0288(5) Uani 1 1 d .
C11 C 0.3731(2) -0.10692(15) 0.22107(14) 0.0359(6) Uani 1 1 d .
H11 H 0.3398 -0.1508 0.2536 0.043 Uiso 1 1 calc R
C12 C 0.4935(2) -0.08175(16) 0.23295(15) 0.0424(6) Uani 1 1 d .
H12 H 0.5425 -0.1093 0.2745 0.051 Uiso 1 1 calc R
C13 C 0.54264(19) -0.01620(16) 0.18419(15) 0.0449(6) Uani 1 1 d .
H13 H 0.6239 -0.0009 0.1939 0.054 Uiso 1 1 calc R
C14 C 0.47407(19) 0.02685(16) 0.12167(15) 0.0433(6) Uani 1 1 d .
H14 H 0.5075 0.0711 0.0896 0.052 Uiso 1 1 calc R
C15 C 0.35374(19) 0.00160(15) 0.10870(15) 0.0321(6) Uani 1 1 d .
C16 C 0.25858(19) 0.03064(15) 0.04935(14) 0.0318(5) Uani 1 1 d .
N5 N 0.00015(16) 0.14889(15) 0.13061(15) 0.0483(5) Uani 1 1 d .
C17 C -0.0217(2) 0.2403(2) 0.1163(2) 0.0677(8) Uani 1 1 d .
H17 H -0.0404 0.2467 0.0536 0.081 Uiso 1 1 calc R
C18 C -0.0175(2) 0.3256(2) 0.1918(3) 0.0701(9) Uani 1 1 d .
H18 H -0.0340 0.3876 0.1780 0.085 Uiso 1 1 calc R
N6 N 0.0089(2) 0.3234(2) 0.2820(2) 0.0760(8) Uani 1 1 d .
C19 C 0.0297(3) 0.2322(3) 0.2954(2) 0.0636(12) Uani 1 1 d .
H19 H 0.0478 0.2256 0.3580 0.076 Uiso 1 1 calc R
C20 C 0.0259(3) 0.1470(2) 0.2207(2) 0.0677(10) Uani 1 1 d .
H20 H 0.0423 0.0851 0.2348 0.079 Uiso 1 1 calc R
Co1B Co 0.29954(2) 0.59114(2) 0.50201(2) 0.02964(9) Uani 1 1 d .
N1B N 0.25841(13) 0.72766(12) 0.51032(12) 0.0297(4) Uani 1 1 d .
N2B N 0.27010(14) 0.79131(13) 0.68216(13) 0.0354(5) Uani 1 1 d .
N3B N 0.33353(13) 0.62161(12) 0.63975(11) 0.0288(4) Uani 1 1 d .
N4B N 0.40959(14) 0.46551(13) 0.66289(13) 0.0329(5) Uani 1 1 d .
N5B N 0.35692(13) 0.46003(11) 0.49434(12) 0.0274(4) Uani 1 1 d .
N6B N 0.32927(14) 0.39028(13) 0.32193(12) 0.0356(5) Uani 1 1 d .
N7B N 0.27996(13) 0.56474(12) 0.36468(11) 0.0282(4) Uani 1 1 d .
N8B N 0.21829(14) 0.72558(13) 0.34242(13) 0.0342(5) Uani 1 1 d .
C1B C 0.22789(17) 0.77029(16) 0.43518(16) 0.0316(5) Uani 1 1 d .
C2B C 0.20162(17) 0.87451(16) 0.46958(16) 0.0344(6) Uani 1 1 d .
C3B C 0.17062(19) 0.94947(18) 0.42225(17) 0.0519(7) Uani 1 1 d .
H3B H 0.1620 0.9367 0.3557 0.062 Uiso 1 1 calc R
C4B C 0.1532(2) 1.0431(2) 0.4777(2) 0.0692(8) Uani 1 1 d .
H4B H 0.1339 1.0952 0.4482 0.083 Uiso 1 1 calc R
C5B C 0.1637(2) 1.06153(18) 0.5767(2) 0.0636(8) Uani 1 1 d .
H5B H 0.1506 1.1256 0.6121 0.076 Uiso 1 1 calc R
C6B C 0.19318(18) 0.98664(17) 0.62416(16) 0.0505(7) Uani 1 1 d .
H6B H 0.1991 0.9989 0.6905 0.061 Uiso 1 1 calc R
C7B C 0.21353(17) 0.89279(16) 0.56891(16) 0.0343(6) Uani 1 1 d .
C8B C 0.24956(17) 0.79999(16) 0.59279(17) 0.0323(6) Uani 1 1 d .
C9B C 0.31157(17) 0.70869(17) 0.70320(16) 0.0318(6) Uani 1 1 d .
C10B C 0.34108(17) 0.69963(16) 0.80116(16) 0.0328(6) Uani 1 1 d .
C11B C 0.33169(18) 0.76381(16) 0.88907(16) 0.0424(6) Uani 1 1 d .
H11B H 0.3006 0.8259 0.8929 0.051 Uiso 1 1 calc R
C12B C 0.3703(2) 0.73185(19) 0.97054(16) 0.0548(7) Uani 1 1 d .
H12B H 0.3641 0.7727 1.0305 0.066 Uiso 1 1 calc R
C13B C 0.4189(2) 0.63846(19) 0.96460(17) 0.0534(7) Uani 1 1 d .
H13B H 0.4451 0.6189 1.0206 0.064 Uiso 1 1 calc R
C14B C 0.42806(18) 0.57637(17) 0.87749(17) 0.0453(6) Uani 1 1 d .
H14B H 0.4609 0.5150 0.8733 0.054 Uiso 1 1 calc R
C15B C 0.38701(18) 0.60733(16) 0.79578(16) 0.0333(6) Uani 1 1 d .
C16B C 0.37967(17) 0.55938(17) 0.69407(15) 0.0303(5) Uani 1 1 d .
C17B C 0.39821(17) 0.42091(15) 0.57024(16) 0.0287(5) Uani 1 1 d .
C18B C 0.42874(17) 0.31754(16) 0.53495(16) 0.0303(5) Uani 1 1 d .
C19B C 0.47243(17) 0.24684(17) 0.58282(16) 0.0396(6) Uani 1 1 d .
H19B H 0.4891 0.2620 0.6496 0.048 Uiso 1 1 calc R
C20B C 0.48979(19) 0.15318(17) 0.52654(19) 0.0482(7) Uani 1 1 d .
H20B H 0.5182 0.1037 0.5560 0.058 Uiso 1 1 calc R
C21B C 0.46583(19) 0.13093(16) 0.42663(18) 0.0494(7) Uani 1 1 d .
H21B H 0.4793 0.0672 0.3910 0.059 Uiso 1 1 calc R
C22B C 0.42247(18) 0.20124(16) 0.37911(16) 0.0440(6) Uani 1 1 d .
H22B H 0.4062 0.1861 0.3123 0.053 Uiso 1 1 calc R
C23B C 0.40419(17) 0.29555(16) 0.43556(16) 0.0336(6) Uani 1 1 d .
C24B C 0.35987(17) 0.38541(16) 0.41171(16) 0.0302(6) Uani 1 1 d .
C25B C 0.29171(17) 0.47442(17) 0.30138(15) 0.0313(6) Uani 1 1 d .
C26B C 0.25764(17) 0.48156(16) 0.20305(16) 0.0328(6) Uani 1 1 d .
C27B C 0.24938(19) 0.41178(17) 0.11491(17) 0.0469(6) Uani 1 1 d .
H27B H 0.2724 0.3464 0.1105 0.056 Uiso 1 1 calc R
C28B C 0.2061(2) 0.44205(19) 0.03423(16) 0.0554(7) Uani 1 1 d .
H28B H 0.1987 0.3961 -0.0258 0.067 Uiso 1 1 calc R
C29B C 0.1727(2) 0.54086(19) 0.04060(17) 0.0564(7) Uani 1 1 d .
H29B H 0.1436 0.5597 -0.0152 0.068 Uiso 1 1 calc R
C30B C 0.18246(19) 0.61003(17) 0.12797(16) 0.0460(6) Uani 1 1 d .
H30B H 0.1613 0.6760 0.1324 0.055 Uiso 1 1 calc R
C31B C 0.22478(17) 0.57914(16) 0.20968(15) 0.0332(6) Uani 1 1 d .
C32B C 0.24146(17) 0.62971(16) 0.31096(15) 0.0306(5) Uani 1 1 d .
N9B N 0.11721(14) 0.53323(12) 0.49820(11) 0.0314(4) Uani 1 1 d .
C33B C 0.0275(2) 0.56644(17) 0.45097(16) 0.0487(7) Uani 1 1 d .
H33B H 0.0429 0.6135 0.4151 0.058 Uiso 1 1 calc R
C34B C 0.0879(2) 0.46676(17) 0.54649(16) 0.0471(7) Uani 1 1 d .
H34B H 0.1474 0.4408 0.5805 0.056 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'
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
N3 Co1 N3 180.00(11) 2 . y
N3 Co1 N1 90.27(7) 2 . y
N3 Co1 N1 89.73(7) . . y
N3 Co1 N1 89.73(7) 2 2 y
N3 Co1 N1 90.27(7) . 2 y
N1 Co1 N1 180.00(11) . 2 y
N3 Co1 N5 88.21(7) 2 2 y
N3 Co1 N5 91.79(7) . 2 y
N1 Co1 N5 89.20(7) . 2 y
N1 Co1 N5 90.80(7) 2 2 y
N3 Co1 N5 91.79(7) 2 . y
N3 Co1 N5 88.21(7) . . y
N1 Co1 N5 90.80(7) . . y
N1 Co1 N5 89.20(7) 2 . y
N5 Co1 N5 180.00(13) 2 . y
C8 N1 C1 106.91(16) . . ?
C8 N1 Co1 126.75(14) . . ?
C1 N1 Co1 126.30(13) . . ?
C8 N2 C9 121.56(18) . . ?
C9 N3 C16 106.77(16) . . ?
C9 N3 Co1 126.90(14) . . ?
C16 N3 Co1 126.31(13) . . ?
C1 N4 C16 122.11(18) 2 . ?
N4 C1 N1 127.56(19) 2 . ?
N4 C1 C2 122.6(2) 2 . ?
N1 C1 C2 109.86(18) . . ?
C3 C2 C7 121.41(19) . . ?
C3 C2 C1 132.1(2) . . ?
C7 C2 C1 106.46(19) . . ?
C4 C3 C2 117.3(2) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 117.1(2) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 C8 132.3(2) . . ?
C2 C7 C8 106.44(18) . . ?
N2 C8 N1 127.54(19) . . ?
N2 C8 C7 122.15(18) . . ?
N1 C8 C7 110.31(18) . . ?
N2 C9 N3 127.5(2) . . ?
N2 C9 C10 122.36(19) . . ?
N3 C9 C10 110.15(18) . . ?
C15 C10 C11 121.6(2) . . ?
C15 C10 C9 106.19(18) . . ?
C11 C10 C9 132.2(2) . . ?
C12 C11 C10 116.7(2) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 117.4(2) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C14 C15 C10 121.1(2) . . ?
C14 C15 C16 131.9(2) . . ?
C10 C15 C16 106.94(19) . . ?
N4 C16 N3 127.43(19) . . ?
N4 C16 C15 122.62(19) . . ?
N3 C16 C15 109.94(18) . . ?
C20 N5 C17 115.0(2) . . ?
C20 N5 Co1 122.51(18) . . ?
C17 N5 Co1 122.46(18) . . ?
N5 C17 C18 121.8(3) . . ?
N5 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
N6 C18 C17 123.0(3) . . ?
N6 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C18 N6 C19 114.7(3) . . ?
N6 C19 C20 122.7(3) . . ?
N6 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
N5 C20 C19 122.8(3) . . ?
N5 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N1B Co1B N7B 90.38(8) . . ?
N1B Co1B N3B 89.76(8) . . ?
N7B Co1B N3B 174.91(7) . . ?
N1B Co1B N5B 174.19(7) . . ?
N7B Co1B N5B 89.46(7) . . ?
N3B Co1B N5B 89.88(8) . . ?
N1B Co1B N9B 90.62(7) . . ?
N7B Co1B N9B 92.72(7) . . ?
N3B Co1B N9B 92.36(7) . . ?
N5B Co1B N9B 95.18(7) . . ?
C1B N1B C8B 106.90(17) . . ?
C1B N1B Co1B 126.45(15) . . ?
C8B N1B Co1B 126.61(14) . . ?
C8B N2B C9B 121.43(19) . . ?
C16B N3B C9B 106.59(17) . . ?
C16B N3B Co1B 126.81(14) . . ?
C9B N3B Co1B 126.54(14) . . ?
C17B N4B C16B 121.56(18) . . ?
C17B N5B C24B 106.82(17) . . ?
C17B N5B Co1B 126.52(14) . . ?
C24B N5B Co1B 126.60(14) . . ?
C24B N6B C25B 121.24(18) . . ?
C32B N7B C25B 106.75(17) . . ?
C32B N7B Co1B 126.14(14) . . ?
C25B N7B Co1B 126.88(14) . . ?
C1B N8B C32B 122.11(18) . . ?
N8B C1B N1B 127.25(19) . . ?
N8B C1B C2B 122.18(19) . . ?
N1B C1B C2B 110.53(19) . . ?
C7B C2B C3B 121.6(2) . . ?
C7B C2B C1B 106.23(19) . . ?
C3B C2B C1B 132.2(2) . . ?
C4B C3B C2B 117.3(2) . . ?
C4B C3B H3B 121.3 . . ?
C2B C3B H3B 121.3 . . ?
C3B C4B C5B 121.4(2) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C4B C5B C6B 121.5(2) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C7B C6B C5B 117.4(2) . . ?
C7B C6B H6B 121.3 . . ?
C5B C6B H6B 121.3 . . ?
C6B C7B C2B 120.7(2) . . ?
C6B C7B C8B 132.9(2) . . ?
C2B C7B C8B 106.35(19) . . ?
N2B C8B N1B 127.66(19) . . ?
N2B C8B C7B 122.4(2) . . ?
N1B C8B C7B 109.94(19) . . ?
N2B C9B N3B 127.3(2) . . ?
N2B C9B C10B 122.6(2) . . ?
N3B C9B C10B 110.10(19) . . ?
C15B C10B C11B 121.1(2) . . ?
C15B C10B C9B 106.6(2) . . ?
C11B C10B C9B 132.3(2) . . ?
C12B C11B C10B 117.3(2) . . ?
C12B C11B H11B 121.3 . . ?
C10B C11B H11B 121.3 . . ?
C11B C12B C13B 121.2(2) . . ?
C11B C12B H12B 119.4 . . ?
C13B C12B H12B 119.4 . . ?
C14B C13B C12B 120.7(2) . . ?
C14B C13B H13B 119.7 . . ?
C12B C13B H13B 119.7 . . ?
C13B C14B C15B 118.1(2) . . ?
C13B C14B H14B 121.0 . . ?
C15B C14B H14B 121.0 . . ?
C10B C15B C14B 121.5(2) . . ?
C10B C15B C16B 106.2(2) . . ?
C14B C15B C16B 132.3(2) . . ?
N4B C16B N3B 127.4(2) . . ?
N4B C16B C15B 122.00(19) . . ?
N3B C16B C15B 110.48(18) . . ?
N4B C17B N5B 127.75(19) . . ?
N4B C17B C18B 122.24(19) . . ?
N5B C17B C18B 110.01(18) . . ?
C23B C18B C19B 121.9(2) . . ?
C23B C18B C17B 106.42(18) . . ?
C19B C18B C17B 131.7(2) . . ?
C20B C19B C18B 116.8(2) . . ?
C20B C19B H19B 121.6 . . ?
C18B C19B H19B 121.6 . . ?
C19B C20B C21B 121.5(2) . . ?
C19B C20B H20B 119.2 . . ?
C21B C20B H20B 119.2 . . ?
C22B C21B C20B 121.6(2) . . ?
C22B C21B H21B 119.2 . . ?
C20B C21B H21B 119.2 . . ?
C21B C22B C23B 117.0(2) . . ?
C21B C22B H22B 121.5 . . ?
C23B C22B H22B 121.5 . . ?
C18B C23B C22B 121.1(2) . . ?
C18B C23B C24B 106.53(19) . . ?
C22B C23B C24B 132.3(2) . . ?
N6B C24B N5B 127.72(19) . . ?
N6B C24B C23B 122.1(2) . . ?
N5B C24B C23B 110.21(19) . . ?
N6B C25B N7B 127.55(19) . . ?
N6B C25B C26B 122.2(2) . . ?
N7B C25B C26B 110.24(18) . . ?
C31B C26B C27B 121.2(2) . . ?
C31B C26B C25B 105.9(2) . . ?
C27B C26B C25B 132.8(2) . . ?
C28B C27B C26B 117.8(2) . . ?
C28B C27B H27B 121.1 . . ?
C26B C27B H27B 121.1 . . ?
C27B C28B C29B 121.2(2) . . ?
C27B C28B H28B 119.4 . . ?
C29B C28B H28B 119.4 . . ?
C30B C29B C28B 120.7(2) . . ?
C30B C29B H29B 119.6 . . ?
C28B C29B H29B 119.6 . . ?
C29B C30B C31B 118.2(2) . . ?
C29B C30B H30B 120.9 . . ?
C31B C30B H30B 120.9 . . ?
C26B C31B C30B 120.9(2) . . ?
C26B C31B C32B 106.54(19) . . ?
C30B C31B C32B 132.5(2) . . ?
N8B C32B N7B 127.48(19) . . ?
N8B C32B C31B 121.99(19) . . ?
N7B C32B C31B 110.51(18) . . ?
C34B N9B C33B 115.10(17) . . ?
C34B N9B Co1B 122.16(15) . . ?
C33B N9B Co1B 122.65(15) . . ?
N9B C33B C34B 122.04(19) . 2_566 ?
N9B C33B H33B 119.0 . . ?
C34B C33B H33B 119.0 2_566 . ?
N9B C34B C33B 122.86(19) . 2_566 ?
N9B C34B H34B 118.6 . . ?
C33B C34B H34B 118.6 2_566 . ?
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
Co1 N3 1.9152(16) 2 y
Co1 N3 1.9152(16) . y
Co1 N1 1.9202(16) . y
Co1 N1 1.9203(16) 2 y
Co1 N5 2.411(2) 2 y
Co1 N5 2.411(2) . y
N1 C8 1.374(2) . ?
N1 C1 1.379(2) . ?
N2 C8 1.321(2) . ?
N2 C9 1.324(2) . ?
N3 C9 1.374(2) . ?
N3 C16 1.379(2) . ?
N4 C1 1.313(2) 2 ?
N4 C16 1.324(2) . ?
C1 N4 1.313(2) 2 ?
C1 C2 1.453(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.390(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.447(2) . ?
C9 C10 1.447(2) . ?
C10 C15 1.388(2) . ?
C10 C11 1.397(2) . ?
C11 C12 1.384(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.438(3) . ?
N5 C20 1.306(3) . ?
N5 C17 1.332(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 N6 1.309(3) . ?
C18 H18 0.9300 . ?
N6 C19 1.321(3) . ?
C19 C20 1.372(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
Co1B N1B 1.9155(16) . y
Co1B N7B 1.9176(16) . y
Co1B N3B 1.9189(16) . y
Co1B N5B 1.9206(16) . y
Co1B N9B 2.1778(17) . y
N1B C1B 1.364(2) . ?
N1B C8B 1.376(2) . ?
N2B C8B 1.320(2) . ?
N2B C9B 1.329(2) . ?
N3B C16B 1.368(2) . ?
N3B C9B 1.376(2) . ?
N4B C17B 1.320(2) . ?
N4B C16B 1.330(2) . ?
N5B C17B 1.372(2) . ?
N5B C24B 1.378(2) . ?
N6B C24B 1.319(2) . ?
N6B C25B 1.328(2) . ?
N7B C32B 1.362(2) . ?
N7B C25B 1.370(2) . ?
N8B C1B 1.324(2) . ?
N8B C32B 1.326(2) . ?
C1B C2B 1.446(3) . ?
C2B C7B 1.389(3) . ?
C2B C3B 1.390(3) . ?
C3B C4B 1.373(3) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.385(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.387(3) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.385(3) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.449(3) . ?
C9B C10B 1.450(3) . ?
C10B C15B 1.381(2) . ?
C10B C11B 1.387(3) . ?
C11B C12B 1.380(3) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.409(3) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.366(3) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.382(3) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.453(3) . ?
C17B C18B 1.456(2) . ?
C18B C23B 1.385(3) . ?
C18B C19B 1.391(2) . ?
C19B C20B 1.378(3) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.392(3) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.382(2) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.389(3) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.447(3) . ?
C25B C26B 1.453(3) . ?
C26B C31B 1.382(2) . ?
C26B C27B 1.382(3) . ?
C27B C28B 1.371(3) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.401(3) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.368(3) . ?
C29B H29B 0.9300 . ?
C30B C31B 1.385(3) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.445(3) . ?
N9B C34B 1.310(2) . ?
N9B C33B 1.329(2) . ?
C33B C34B 1.383(3) 2_566 ?
C33B H33B 0.9300 . ?
C34B C33B 1.383(3) 2_566 ?
C34B H34B 0.9300 . ?
