#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:57:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180457 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212678.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_7212678
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, 2(C36 H20 Co N10), 3(C4 H4 N2)'
_chemical_formula_sum            'C152 H88 Co4 N44'
_chemical_formula_weight         2766.38
_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                103.601(11)
_cell_angle_beta                 90.669(10)
_cell_angle_gamma                98.660(11)
_cell_formula_units_Z            1
_cell_length_a                   11.9041(18)
_cell_length_b                   14.8949(22)
_cell_length_c                   18.2861(27)
_cell_measurement_reflns_used    1523
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.39
_cell_volume                     3111.7(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 0.989
_diffrn_measured_fraction_theta_max 0.913
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.2365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33858
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.8162
_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    1.476
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                7517
_reflns_number_total             13968
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c003440a.txt
_cod_data_source_block           Co_Comp_II
_cod_database_code               7212678
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 0.71063(3) 0.49777(3) 0.43575(2) 0.04462(13) Uani 1 1 d .
N1 N 0.63940(18) 0.50435(19) 0.52991(12) 0.0398(6) Uani 1 1 d .
N2 N 0.5878(2) 0.33862(19) 0.52667(16) 0.0468(7) Uani 1 1 d .
N3 N 0.67997(19) 0.36278(16) 0.41354(15) 0.0426(7) Uani 1 1 d .
N4 N 0.7588(2) 0.32324(19) 0.29076(14) 0.0482(7) Uani 1 1 d .
N5 N 0.76469(18) 0.49070(19) 0.33658(13) 0.0426(7) Uani 1 1 d .
N6 N 0.80368(19) 0.65654(18) 0.33744(15) 0.0448(7) Uani 1 1 d .
N7 N 0.72582(18) 0.63185(15) 0.45424(14) 0.0394(6) Uani 1 1 d .
N8 N 0.6563(2) 0.67217(19) 0.58023(14) 0.0497(7) Uani 1 1 d .
C1 C 0.6260(3) 0.5839(3) 0.58369(19) 0.0434(9) Uani 1 1 d .
C2 C 0.5704(2) 0.5595(3) 0.6488(2) 0.0455(9) Uani 1 1 d .
C3 C 0.5411(3) 0.6134(2) 0.7167(2) 0.0602(10) Uani 1 1 d .
H3 H 0.5549 0.6784 0.7274 0.072 Uiso 1 1 calc R
C4 C 0.4902(3) 0.5658(3) 0.76810(18) 0.0695(11) Uani 1 1 d .
H4 H 0.4689 0.5995 0.8140 0.083 Uiso 1 1 calc R
C5 C 0.4707(3) 0.4674(3) 0.7512(2) 0.0646(10) Uani 1 1 d .
H5 H 0.4380 0.4374 0.7868 0.077 Uiso 1 1 calc R
C6 C 0.4986(3) 0.4138(2) 0.6832(2) 0.0555(10) Uani 1 1 d .
H6 H 0.4839 0.3488 0.6720 0.067 Uiso 1 1 calc R
C7 C 0.5500(2) 0.4619(3) 0.63228(19) 0.0445(9) Uani 1 1 d .
C8 C 0.5929(2) 0.4283(3) 0.55861(18) 0.0404(8) Uani 1 1 d .
C9 C 0.6281(3) 0.3080(2) 0.4593(2) 0.0464(9) Uani 1 1 d .
C10 C 0.6258(3) 0.2102(3) 0.42407(19) 0.0476(9) Uani 1 1 d .
C11 C 0.5814(3) 0.1284(3) 0.44612(18) 0.0612(10) Uani 1 1 d .
H11 H 0.5428 0.1314 0.4904 0.073 Uiso 1 1 calc R
C12 C 0.5961(3) 0.0446(3) 0.4012(2) 0.0735(12) Uani 1 1 d .
H12 H 0.5676 -0.0101 0.4154 0.088 Uiso 1 1 calc R
C13 C 0.6536(3) 0.0387(2) 0.3338(2) 0.0733(11) Uani 1 1 d .
H13 H 0.6630 -0.0194 0.3042 0.088 Uiso 1 1 calc R
C14 C 0.6967(2) 0.1202(3) 0.31154(18) 0.0607(10) Uani 1 1 d .
H14 H 0.7347 0.1174 0.2671 0.073 Uiso 1 1 calc R
C15 C 0.6811(3) 0.2062(2) 0.3580(2) 0.0451(9) Uani 1 1 d .
C16 C 0.7119(3) 0.3022(2) 0.3506(2) 0.0441(9) Uani 1 1 d .
C17 C 0.7787(2) 0.4106(3) 0.2838(2) 0.0450(9) Uani 1 1 d .
C18 C 0.8230(2) 0.4358(3) 0.2166(2) 0.0488(9) Uani 1 1 d .
C19 C 0.8511(3) 0.3807(2) 0.1482(2) 0.0728(11) Uani 1 1 d .
H19 H 0.8447 0.3161 0.1398 0.087 Uiso 1 1 calc R
C20 C 0.8892(3) 0.4275(3) 0.0934(2) 0.0905(13) Uani 1 1 d .
H20 H 0.9077 0.3933 0.0470 0.109 Uiso 1 1 calc R
C21 C 0.9004(3) 0.5266(3) 0.1069(2) 0.0861(12) Uani 1 1 d .
H21 H 0.9264 0.5559 0.0693 0.103 Uiso 1 1 calc R
C22 C 0.8733(3) 0.5799(2) 0.1751(2) 0.0682(11) Uani 1 1 d .
H22 H 0.8810 0.6447 0.1842 0.082 Uiso 1 1 calc R
C23 C 0.8339(2) 0.5330(3) 0.22948(19) 0.0493(9) Uani 1 1 d .
C24 C 0.7989(2) 0.5658(3) 0.30490(19) 0.0440(8) Uani 1 1 d .
C25 C 0.7711(2) 0.6861(2) 0.40634(19) 0.0423(8) Uani 1 1 d .
C26 C 0.7792(3) 0.7838(2) 0.44320(18) 0.0467(9) Uani 1 1 d .
C27 C 0.8228(3) 0.8644(3) 0.41995(18) 0.0626(10) Uani 1 1 d .
H27 H 0.8518 0.8608 0.3725 0.075 Uiso 1 1 calc R
C28 C 0.8212(3) 0.9500(2) 0.4702(2) 0.0760(12) Uani 1 1 d .
H28 H 0.8501 1.0047 0.4560 0.091 Uiso 1 1 calc R
C29 C 0.7774(3) 0.9564(2) 0.5416(2) 0.0786(12) Uani 1 1 d .
H29 H 0.7780 1.0149 0.5739 0.094 Uiso 1 1 calc R
C30 C 0.7333(3) 0.8768(3) 0.56485(18) 0.0640(10) Uani 1 1 d .
H30 H 0.7031 0.8805 0.6119 0.077 Uiso 1 1 calc R
C31 C 0.7362(3) 0.7904(2) 0.5141(2) 0.0473(9) Uani 1 1 d .
C32 C 0.7033(2) 0.6934(2) 0.5195(2) 0.0447(9) Uani 1 1 d .
N9 N 0.8865(2) 0.50278(18) 0.47795(14) 0.0538(7) Uani 1 1 d .
C33 C 0.9750(4) 0.5487(2) 0.45223(19) 0.0754(11) Uani 1 1 d .
H33 H 0.9627 0.5844 0.4183 0.090 Uiso 1 1 calc R
C34 C 0.9132(3) 0.4548(2) 0.5253(2) 0.0733(11) Uani 1 1 d .
H34 H 0.8542 0.4209 0.5452 0.088 Uiso 1 1 calc R
Co1B Co 0.95254(4) 0.98040(3) 0.84791(2) 0.04757(13) Uani 1 1 d .
N1B N 0.8005(2) 0.92727(16) 0.86371(14) 0.0454(7) Uani 1 1 d .
N2B N 0.6909(2) 0.99771(18) 0.78568(14) 0.0524(8) Uani 1 1 d .
N3B N 0.8928(2) 1.05461(16) 0.78785(12) 0.0440(7) Uani 1 1 d .
N4B N 1.0675(2) 1.14795(16) 0.76319(13) 0.0478(7) Uani 1 1 d .
N5B N 1.10334(19) 1.04446(15) 0.84366(13) 0.0422(7) Uani 1 1 d .
N6B N 1.2121(2) 0.97428(18) 0.92211(14) 0.0471(7) Uani 1 1 d .
N7B N 1.0100(2) 0.91800(15) 0.91861(12) 0.0423(7) Uani 1 1 d .
N8B N 0.8331(2) 0.83220(16) 0.95049(14) 0.0459(7) Uani 1 1 d .
C1B C 0.7669(3) 0.8647(2) 0.90800(17) 0.0450(9) Uani 1 1 d .
C2B C 0.6438(3) 0.8382(2) 0.90250(18) 0.0451(9) Uani 1 1 d .
C3B C 0.5713(3) 0.7794(2) 0.93616(17) 0.0564(9) Uani 1 1 d .
H3B H 0.5988 0.7482 0.9693 0.068 Uiso 1 1 calc R
C4B C 0.4567(3) 0.7696(2) 0.91796(19) 0.0652(11) Uani 1 1 d .
H4B H 0.4054 0.7311 0.9396 0.078 Uiso 1 1 calc R
C5B C 0.4158(3) 0.8158(2) 0.8680(2) 0.0657(10) Uani 1 1 d .
H5B H 0.3380 0.8072 0.8567 0.079 Uiso 1 1 calc R
C6B C 0.4888(3) 0.8745(2) 0.83468(17) 0.0601(10) Uani 1 1 d .
H6B H 0.4613 0.9051 0.8010 0.072 Uiso 1 1 calc R
C7B C 0.6033(3) 0.8858(2) 0.85330(18) 0.0496(9) Uani 1 1 d .
C8B C 0.7018(3) 0.9407(2) 0.83048(18) 0.0470(9) Uani 1 1 d .
C9B C 0.7809(3) 1.0508(2) 0.76757(16) 0.0447(9) Uani 1 1 d .
C10B C 0.7709(3) 1.1171(2) 0.72041(17) 0.0458(9) Uani 1 1 d .
C11B C 0.6774(3) 1.1395(2) 0.68595(18) 0.0593(10) Uani 1 1 d .
H11B H 0.6037 1.1125 0.6925 0.071 Uiso 1 1 calc R
C12B C 0.6979(3) 1.2036(2) 0.64148(17) 0.0670(11) Uani 1 1 d .
H12B H 0.6372 1.2202 0.6179 0.080 Uiso 1 1 calc R
C13B C 0.8085(4) 1.2429(2) 0.63200(19) 0.0728(12) Uani 1 1 d .
H13B H 0.8203 1.2843 0.6009 0.087 Uiso 1 1 calc R
C14B C 0.9017(3) 1.2229(2) 0.66716(19) 0.0640(10) Uani 1 1 d .
H14B H 0.9752 1.2504 0.6608 0.077 Uiso 1 1 calc R
C15B C 0.8809(3) 1.1594(2) 0.71279(17) 0.0453(9) Uani 1 1 d .
C16B C 0.9568(3) 1.1207(2) 0.75647(17) 0.0474(9) Uani 1 1 d .
C17B C 1.1346(3) 1.1140(2) 0.80441(17) 0.0414(8) Uani 1 1 d .
C18B C 1.2560(3) 1.1452(2) 0.81402(17) 0.0462(9) Uani 1 1 d .
C19B C 1.3275(3) 1.2106(2) 0.78494(17) 0.0583(10) Uani 1 1 d .
H19B H 1.2986 1.2456 0.7554 0.070 Uiso 1 1 calc R
C20B C 1.4426(3) 1.2207(2) 0.80207(19) 0.0700(11) Uani 1 1 d .
H20B H 1.4929 1.2633 0.7837 0.084 Uiso 1 1 calc R
C21B C 1.4848(3) 1.1671(2) 0.84725(19) 0.0695(11) Uani 1 1 d .
H21B H 1.5628 1.1748 0.8576 0.083 Uiso 1 1 calc R
C22B C 1.4136(3) 1.1036(2) 0.87636(17) 0.0596(10) Uani 1 1 d .
H22B H 1.4418 1.0691 0.9066 0.071 Uiso 1 1 calc R
C23B C 1.2987(3) 1.0935(2) 0.85886(18) 0.0450(9) Uani 1 1 d .
C24B C 1.2021(3) 1.0325(2) 0.87763(18) 0.0452(9) Uani 1 1 d .
C25B C 1.1225(3) 0.9224(2) 0.94164(18) 0.0433(9) Uani 1 1 d .
C26B C 1.1293(3) 0.8625(2) 0.99281(17) 0.0437(9) Uani 1 1 d .
C27B C 1.2216(3) 0.8419(2) 1.02968(16) 0.0498(9) Uani 1 1 d .
H27B H 1.2957 0.8689 1.0241 0.060 Uiso 1 1 calc R
C28B C 1.1982(3) 0.7794(2) 1.07512(16) 0.0572(9) Uani 1 1 d .
H28B H 1.2581 0.7632 1.0997 0.069 Uiso 1 1 calc R
C29B C 1.0865(3) 0.7404(2) 1.08484(16) 0.0570(10) Uani 1 1 d .
H29B H 1.0735 0.6993 1.1162 0.068 Uiso 1 1 calc R
C30B C 0.9956(3) 0.7618(2) 1.04870(17) 0.0519(9) Uani 1 1 d .
H30B H 0.9212 0.7364 1.0555 0.062 Uiso 1 1 calc R
C31B C 1.0189(3) 0.8233(2) 1.00137(17) 0.0436(9) Uani 1 1 d .
C32B C 0.9457(3) 0.8579(2) 0.95493(16) 0.0421(8) Uani 1 1 d .
N9B N 0.9686(2) 0.8676(2) 0.74630(16) 0.0620(8) Uani 1 1 d .
C33B C 1.0005(3) 0.8861(3) 0.6820(3) 0.0761(12) Uani 1 1 d .
H33B H 1.0191 0.9482 0.6795 0.091 Uiso 1 1 calc R
C34B C 1.0073(3) 0.8157(4) 0.6178(2) 0.0927(13) Uani 1 1 d .
H34B H 1.0304 0.8328 0.5739 0.111 Uiso 1 1 calc R
N10B N 0.9825(3) 0.7257(3) 0.6161(2) 0.0999(12) Uani 1 1 d .
C35B C 0.9499(4) 0.7097(3) 0.6811(3) 0.1011(18) Uani 1 1 d .
H35B H 0.9304 0.6476 0.6836 0.125 Uiso 1 1 calc R
C36B C 0.9423(3) 0.7785(3) 0.7465(2) 0.0904(15) Uani 1 1 d .
H36B H 0.9185 0.7615 0.7904 0.109 Uiso 1 1 calc R
N1C N 0.7572(5) 0.4461(7) 0.8736(6) 0.121(2) Uani 1 1 d .
C1C C 0.7677(6) 0.5369(9) 0.8993(4) 0.120(3) Uani 1 1 d .
H1C H 0.7543 0.5622 0.9493 0.143 Uiso 1 1 calc R
C2C C 0.7965(8) 0.5905(7) 0.8553(8) 0.123(4) Uani 1 1 d .
H2C H 0.8001 0.6542 0.8763 0.145 Uiso 1 1 calc R
N2C N 0.8213(7) 0.5681(8) 0.7856(6) 0.128(4) Uani 1 1 d .
C3C C 0.8135(6) 0.4778(9) 0.7633(4) 0.129(3) Uani 1 1 d .
H3C H 0.8330 0.4534 0.7143 0.154 Uiso 1 1 calc R
C4C C 0.7797(6) 0.4175(4) 0.8051(6) 0.122(2) Uani 1 1 d .
H4C H 0.7725 0.3536 0.7839 0.148 Uiso 1 1 calc R
N1D N 0.4146(6) 0.5251(13) -0.0362(6) 0.122(2) Uani 1 1 d .
C1D C 0.4838(11) 0.5884(5) 0.0126(7) 0.126(2) Uani 1 1 d .
H1D H 0.4728 0.6505 0.0215 0.150 Uiso 1 1 calc R
C2D C 0.5653(10) 0.5687(9) 0.0482(4) 0.124(2) Uani 1 1 d .
H2D H 0.6121 0.6161 0.0823 0.147 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
N5 Co1 N1 173.38(9) . . y
N5 Co1 N7 90.56(11) . . y
N1 Co1 N7 89.07(11) . . y
N5 Co1 N3 89.54(12) . . y
N1 Co1 N3 90.17(11) . . y
N7 Co1 N3 174.27(9) . . y
N5 Co1 N9 89.25(10) . . y
N1 Co1 N9 97.37(10) . . y
N7 Co1 N9 92.98(9) . . y
N3 Co1 N9 92.75(9) . . y
C1 N1 C8 106.3(3) . . ?
C1 N1 Co1 127.4(2) . . ?
C8 N1 Co1 126.3(2) . . ?
C8 N2 C9 122.6(3) . . ?
C16 N3 C9 106.7(3) . . ?
C16 N3 Co1 126.2(2) . . ?
C9 N3 Co1 127.0(2) . . ?
C16 N4 C17 121.4(3) . . ?
C17 N5 C24 107.2(3) . . ?
C17 N5 Co1 126.6(2) . . ?
C24 N5 Co1 126.1(2) . . ?
C25 N6 C24 122.2(3) . . ?
C32 N7 C25 106.4(3) . . ?
C32 N7 Co1 127.2(2) . . ?
C25 N7 Co1 126.2(2) . . ?
C1 N8 C32 121.1(3) . . ?
N8 C1 N1 127.4(3) . . ?
N8 C1 C2 121.7(3) . . ?
N1 C1 C2 110.8(3) . . ?
C3 C2 C7 121.7(3) . . ?
C3 C2 C1 132.6(3) . . ?
C7 C2 C1 105.7(3) . . ?
C2 C3 C4 117.2(3) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 116.9(3) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 H6 121.6 . . ?
C2 C7 C6 121.5(3) . . ?
C2 C7 C8 107.4(3) . . ?
C6 C7 C8 131.1(3) . . ?
N2 C8 N1 127.5(3) . . ?
N2 C8 C7 122.8(3) . . ?
N1 C8 C7 109.7(3) . . ?
N2 C9 N3 126.4(3) . . ?
N2 C9 C10 123.5(3) . . ?
N3 C9 C10 110.1(3) . . ?
C15 C10 C11 121.1(3) . . ?
C15 C10 C9 106.7(3) . . ?
C11 C10 C9 132.2(4) . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 118.1(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C10 C15 C14 120.8(3) . . ?
C10 C15 C16 107.1(3) . . ?
C14 C15 C16 132.0(4) . . ?
N4 C16 N3 127.7(3) . . ?
N4 C16 C15 123.1(3) . . ?
N3 C16 C15 109.2(3) . . ?
N4 C17 N5 127.8(3) . . ?
N4 C17 C18 123.0(3) . . ?
N5 C17 C18 109.2(3) . . ?
C23 C18 C19 121.6(3) . . ?
C23 C18 C17 107.2(3) . . ?
C19 C18 C17 131.2(3) . . ?
C20 C19 C18 116.7(3) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 117.5(3) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C22 C23 C18 121.7(3) . . ?
C22 C23 C24 132.0(4) . . ?
C18 C23 C24 106.3(3) . . ?
N6 C24 N5 127.3(3) . . ?
N6 C24 C23 122.5(3) . . ?
N5 C24 C23 110.1(3) . . ?
N6 C25 N7 127.3(3) . . ?
N6 C25 C26 122.9(3) . . ?
N7 C25 C26 109.8(3) . . ?
C31 C26 C27 120.5(3) . . ?
C31 C26 C25 108.0(3) . . ?
C27 C26 C25 131.4(3) . . ?
C28 C27 C26 117.6(3) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 117.0(3) . . ?
C29 C30 H30 121.5 . . ?
C31 C30 H30 121.5 . . ?
C26 C31 C30 122.2(3) . . ?
C26 C31 C32 105.0(3) . . ?
C30 C31 C32 132.8(4) . . ?
N8 C32 N7 127.2(3) . . ?
N8 C32 C31 122.0(3) . . ?
N7 C32 C31 110.7(3) . . ?
C34 N9 C33 114.2(3) . . ?
C34 N9 Co1 123.4(3) . . ?
C33 N9 Co1 122.2(3) . . ?
N9 C33 C34 121.8(3) . 2_766 ?
N9 C33 H33 119.1 . . ?
C34 C33 H33 119.1 2_766 . ?
N9 C34 C33 124.0(3) . 2_766 ?
N9 C34 H34 118.0 . . ?
C33 C34 H34 118.0 2_766 . ?
N5B Co1B N1B 172.92(10) . . y
N5B Co1B N3B 90.70(11) . . y
N1B Co1B N3B 89.81(11) . . y
N5B Co1B N7B 89.09(11) . . y
N1B Co1B N7B 89.55(11) . . y
N3B Co1B N7B 173.03(10) . . y
N5B Co1B N9B 93.54(10) . . y
N1B Co1B N9B 93.50(10) . . y
N3B Co1B N9B 91.72(11) . . y
N7B Co1B N9B 95.25(10) . . y
C8B N1B C1B 105.9(3) . . ?
C8B N1B Co1B 126.5(2) . . ?
C1B N1B Co1B 127.6(2) . . ?
C9B N2B C8B 121.1(3) . . ?
C9B N3B C16B 107.8(3) . . ?
C9B N3B Co1B 126.5(2) . . ?
C16B N3B Co1B 125.7(2) . . ?
C16B N4B C17B 122.1(3) . . ?
C24B N5B C17B 106.2(3) . . ?
C24B N5B Co1B 127.9(2) . . ?
C17B N5B Co1B 125.9(2) . . ?
C25B N6B C24B 122.0(3) . . ?
C32B N7B C25B 106.5(3) . . ?
C32B N7B Co1B 126.1(2) . . ?
C25B N7B Co1B 127.4(2) . . ?
C1B N8B C32B 121.3(3) . . ?
N8B C1B N1B 127.1(3) . . ?
N8B C1B C2B 122.4(3) . . ?
N1B C1B C2B 110.5(3) . . ?
C3B C2B C7B 122.0(3) . . ?
C3B C2B C1B 131.9(3) . . ?
C7B C2B C1B 106.1(3) . . ?
C4B C3B C2B 116.7(3) . . ?
C4B C3B H3B 121.6 . . ?
C2B C3B H3B 121.6 . . ?
C3B C4B C5B 121.6(3) . . ?
C3B C4B H4B 119.2 . . ?
C5B C4B H4B 119.2 . . ?
C6B C5B C4B 121.4(3) . . ?
C6B C5B H5B 119.3 . . ?
C4B C5B H5B 119.3 . . ?
C7B C6B C5B 117.5(3) . . ?
C7B C6B H6B 121.2 . . ?
C5B C6B H6B 121.2 . . ?
C6B C7B C2B 120.8(3) . . ?
C6B C7B C8B 132.6(4) . . ?
C2B C7B C8B 106.6(3) . . ?
N2B C8B N1B 127.8(3) . . ?
N2B C8B C7B 121.3(3) . . ?
N1B C8B C7B 110.9(3) . . ?
N2B C9B N3B 128.0(3) . . ?
N2B C9B C10B 122.3(3) . . ?
N3B C9B C10B 109.8(3) . . ?
C15B C10B C11B 121.4(3) . . ?
C15B C10B C9B 106.4(3) . . ?
C11B C10B C9B 132.2(3) . . ?
C12B C11B C10B 117.8(3) . . ?
C12B C11B H11B 121.1 . . ?
C10B C11B H11B 121.1 . . ?
C13B C12B C11B 120.4(3) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
C14B C13B C12B 122.4(4) . . ?
C14B C13B H13B 118.8 . . ?
C12B C13B H13B 118.8 . . ?
C13B C14B C15B 117.3(3) . . ?
C13B C14B H14B 121.4 . . ?
C15B C14B H14B 121.4 . . ?
C10B C15B C14B 120.7(3) . . ?
C10B C15B C16B 106.9(3) . . ?
C14B C15B C16B 132.3(3) . . ?
N4B C16B N3B 128.0(3) . . ?
N4B C16B C15B 122.8(3) . . ?
N3B C16B C15B 109.2(3) . . ?
N4B C17B N5B 127.5(3) . . ?
N4B C17B C18B 122.7(3) . . ?
N5B C17B C18B 109.8(3) . . ?
C23B C18B C19B 121.6(3) . . ?
C23B C18B C17B 106.8(3) . . ?
C19B C18B C17B 131.5(3) . . ?
C20B C19B C18B 117.0(3) . . ?
C20B C19B H19B 121.5 . . ?
C18B C19B H19B 121.5 . . ?
C19B C20B C21B 120.7(3) . . ?
C19B C20B H20B 119.7 . . ?
C21B C20B H20B 119.7 . . ?
C22B C21B C20B 121.8(3) . . ?
C22B C21B H21B 119.1 . . ?
C20B C21B H21B 119.1 . . ?
C23B C22B C21B 117.3(3) . . ?
C23B C22B H22B 121.4 . . ?
C21B C22B H22B 121.4 . . ?
C22B C23B C18B 121.6(3) . . ?
C22B C23B C24B 131.7(3) . . ?
C18B C23B C24B 106.7(3) . . ?
N6B C24B N5B 126.8(3) . . ?
N6B C24B C23B 122.8(3) . . ?
N5B C24B C23B 110.4(3) . . ?
N6B C25B N7B 126.5(3) . . ?
N6B C25B C26B 123.6(3) . . ?
N7B C25B C26B 109.8(3) . . ?
C31B C26B C27B 121.7(3) . . ?
C31B C26B C25B 106.5(3) . . ?
C27B C26B C25B 131.8(3) . . ?
C28B C27B C26B 117.1(3) . . ?
C28B C27B H27B 121.5 . . ?
C26B C27B H27B 121.5 . . ?
C27B C28B C29B 121.5(3) . . ?
C27B C28B H28B 119.2 . . ?
C29B C28B H28B 119.2 . . ?
C30B C29B C28B 121.0(3) . . ?
C30B C29B H29B 119.5 . . ?
C28B C29B H29B 119.5 . . ?
C29B C30B C31B 117.7(3) . . ?
C29B C30B H30B 121.2 . . ?
C31B C30B H30B 121.2 . . ?
C26B C31B C30B 121.0(3) . . ?
C26B C31B C32B 107.3(3) . . ?
C30B C31B C32B 131.8(3) . . ?
N8B C32B N7B 128.3(3) . . ?
N8B C32B C31B 121.9(3) . . ?
N7B C32B C31B 109.9(3) . . ?
C33B N9B C36B 116.4(3) . . ?
C33B N9B Co1B 121.9(3) . . ?
C36B N9B Co1B 121.6(3) . . ?
N9B C33B C34B 122.1(4) . . ?
N9B C33B H33B 119.0 . . ?
C34B C33B H33B 119.0 . . ?
N10B C34B C33B 123.2(4) . . ?
N10B C34B H34B 118.4 . . ?
C33B C34B H34B 118.4 . . ?
C35B N10B C34B 113.2(4) . . ?
N10B C35B C36B 125.1(4) . . ?
N10B C35B H35B 117.4 . . ?
C36B C35B H35B 117.4 . . ?
N9B C36B C35B 120.0(4) . . ?
N9B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C4C N1C C1C 116.1(7) . . ?
C2C C1C N1C 119.7(9) . . ?
C2C C1C H1C 120.2 . . ?
N1C C1C H1C 120.2 . . ?
C1C C2C N2C 128.5(12) . . ?
C1C C2C H2C 115.7 . . ?
N2C C2C H2C 115.7 . . ?
C2C N2C C3C 109.7(10) . . ?
N2C C3C C4C 125.1(9) . . ?
N2C C3C H3C 117.5 . . ?
C4C C3C H3C 117.5 . . ?
N1C C4C C3C 120.9(7) . . ?
N1C C4C H4C 119.6 . . ?
C3C C4C H4C 119.6 . . ?
C1D N1D C2D 116.7(6) . 2_665 ?
C2D C1D N1D 122.8(7) . . ?
C2D C1D H1D 118.6 . . ?
N1D C1D H1D 118.6 . . ?
C1D C2D N1D 120.5(7) . 2_665 ?
C1D C2D H2D 119.8 . . ?
N1D C2D H2D 119.8 2_665 . ?
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 N5 1.916(2) . y
Co1 N1 1.917(2) . y
Co1 N7 1.926(2) . y
Co1 N3 1.932(2) . y
Co1 N9 2.207(2) . y
N1 C1 1.382(3) . ?
N1 C8 1.401(3) . ?
N2 C8 1.318(3) . ?
N2 C9 1.331(3) . ?
N3 C16 1.382(3) . ?
N3 C9 1.388(3) . ?
N4 C16 1.316(3) . ?
N4 C17 1.323(3) . ?
N5 C17 1.380(3) . ?
N5 C24 1.387(3) . ?
N6 C25 1.317(3) . ?
N6 C24 1.335(3) . ?
N7 C32 1.379(3) . ?
N7 C25 1.386(3) . ?
N8 C1 1.327(3) . ?
N8 C32 1.331(3) . ?
C1 C2 1.461(4) . ?
C2 C3 1.390(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.450(4) . ?
C9 C10 1.443(4) . ?
C10 C15 1.376(4) . ?
C10 C11 1.403(4) . ?
C11 C12 1.360(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.408(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.460(4) . ?
C17 C18 1.451(4) . ?
C18 C23 1.396(3) . ?
C18 C19 1.399(4) . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.423(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.440(4) . ?
C25 C26 1.442(3) . ?
C26 C31 1.387(4) . ?
C26 C27 1.395(4) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.405(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.466(4) . ?
N9 C34 1.310(3) . ?
N9 C33 1.321(3) . ?
C33 C34 1.401(4) 2_766 ?
C33 H33 0.9300 . ?
C34 C33 1.401(4) 2_766 ?
C34 H34 0.9300 . ?
Co1B N5B 1.913(2) . y
Co1B N1B 1.917(2) . y
Co1B N3B 1.930(2) . y
Co1B N7B 1.933(2) . y
Co1B N9B 2.225(3) . y
N1B C8B 1.379(3) . ?
N1B C1B 1.391(3) . ?
N2B C9B 1.327(3) . ?
N2B C8B 1.329(3) . ?
N3B C9B 1.367(3) . ?
N3B C16B 1.389(3) . ?
N4B C16B 1.314(3) . ?
N4B C17B 1.323(3) . ?
N5B C24B 1.378(3) . ?
N5B C17B 1.403(3) . ?
N6B C25B 1.323(3) . ?
N6B C24B 1.338(3) . ?
N7B C32B 1.383(3) . ?
N7B C25B 1.387(3) . ?
N8B C1B 1.318(3) . ?
N8B C32B 1.333(3) . ?
C1B C2B 1.454(4) . ?
C2B C3B 1.389(3) . ?
C2B C7B 1.392(4) . ?
C3B C4B 1.379(3) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.389(4) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.388(4) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.377(4) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.450(4) . ?
C9B C10B 1.472(4) . ?
C10B C15B 1.388(4) . ?
C10B C11B 1.394(4) . ?
C11B C12B 1.389(4) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.389(4) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.380(4) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.399(4) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.463(4) . ?
C17B C18B 1.445(4) . ?
C18B C23B 1.388(4) . ?
C18B C19B 1.400(4) . ?
C19B C20B 1.380(4) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.412(4) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.379(4) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.378(4) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.452(4) . ?
C25B C26B 1.446(4) . ?
C26B C31B 1.382(4) . ?
C26B C27B 1.392(3) . ?
C27B C28B 1.388(3) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.399(3) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.378(3) . ?
C29B H29B 0.9300 . ?
C30B C31B 1.402(4) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.439(4) . ?
N9B C33B 1.316(4) . ?
N9B C36B 1.319(4) . ?
C33B C34B 1.390(4) . ?
C33B H33B 0.9300 . ?
C34B N10B 1.322(4) . ?
C34B H34B 0.9300 . ?
N10B C35B 1.318(4) . ?
C35B C36B 1.394(4) . ?
C35B H35B 0.9300 . ?
C36B H36B 0.9300 . ?
N1C C4C 1.270(15) . ?
N1C C1C 1.309(16) . ?
C1C C2C 1.276(18) . ?
C1C H1C 0.9300 . ?
C2C N2C 1.288(19) . ?
C2C H2C 0.9300 . ?
N2C C3C 1.298(18) . ?
C3C C4C 1.332(17) . ?
C3C H3C 0.9300 . ?
C4C H4C 0.9300 . ?
N1D C1D 1.310(17) . ?
N1D C2D 1.420(17) 2_665 ?
C1D C2D 1.269(17) . ?
C1D H1D 0.9300 . ?
C2D N1D 1.420(17) 2_665 ?
C2D H2D 0.9300 . ?
