#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/52/2225220.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_2225220
loop_
_publ_author_name
'Meghdadi, Soraia'
'Amirnasr, Mehdi'
'Mereiter, Kurt'
'Karimi Abdolmaleki, Mahmood'
_publ_section_title
;{2,2'-[3-Azapentane-1,5-diylbis(nitrilomethylidyne)]dipyrrol-1-yl}(4-methylpyridine)cobalt(III)
 tetraphenylborate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m332
_journal_page_last               m333
_journal_paper_doi               10.1107/S1600536810006112
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C14 H17 N5) (C6 H7 N)] (C24 H20 B)'
_chemical_formula_moiety         'C20 H24 Co N6 +, C24 H20 B -'
_chemical_formula_sum            'C44 H44 B Co N6'
_chemical_formula_weight         726.59
_chemical_name_common            '1338 Amir3-08 compound B4'
_chemical_name_systematic
;
{2,2'-[3-Azapentane-1,5-diylbis(nitrilomethylidyne)]dipyrrol-1-yl}(4-
methylpyridine)cobalt(III) tetraphenylborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.164(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0332(16)
_cell_length_b                   19.559(3)
_cell_length_c                   17.138(3)
_cell_measurement_reflns_used    7791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.40
_cell_volume                     3695.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66110
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         10797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0384
_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)+(0.0519P)²+1.7914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                8767
_reflns_number_total             10797
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2536.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3695.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225220
_cod_database_fobs_code          2225220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Co Co1 0.270495(16) 0.246611(9) 0.511104(10) 0.01323(5) Uani d . 1 . .
N N1 0.29289(11) 0.26519(6) 0.61977(7) 0.0168(2) Uani d . 1 . .
N N2 0.35020(11) 0.16303(6) 0.54069(7) 0.0169(2) Uani d . 1 . .
N N3 0.25046(11) 0.19607(6) 0.40752(7) 0.0168(2) Uani d . 1 . .
H H3N 0.2513(16) 0.2203(10) 0.3655(11) 0.021(4) Uiso d . 1 . .
N N4 0.11170(11) 0.21273(6) 0.52448(7) 0.0174(2) Uani d . 1 . .
N N5 0.18479(10) 0.33239(6) 0.49985(7) 0.0168(2) Uani d . 1 . .
N N6 0.42291(10) 0.28990(6) 0.48320(7) 0.0149(2) Uani d . 1 . .
C C1 0.26993(15) 0.31506(8) 0.67082(9) 0.0243(3) Uani d . 1 . .
H H1 0.2325 0.3575 0.6580 0.029 Uiso calc R 1 . .
C C2 0.30967(17) 0.29492(9) 0.74592(10) 0.0324(4) Uani d . 1 . .
H H2 0.3045 0.3212 0.7923 0.039 Uiso calc R 1 . .
C C3 0.35806(16) 0.22953(9) 0.74040(9) 0.0281(3) Uani d . 1 . .
H H3 0.3921 0.2025 0.7817 0.034 Uiso calc R 1 . .
C C4 0.34628(13) 0.21183(7) 0.66153(8) 0.0190(3) Uani d . 1 . .
C C5 0.37794(13) 0.15587(7) 0.61457(8) 0.0192(3) Uani d . 1 . .
H H5 0.4165 0.1161 0.6353 0.023 Uiso calc R 1 . .
C C6 0.37524(14) 0.11217(7) 0.48109(9) 0.0208(3) Uani d . 1 . .
H H6A 0.3190 0.0729 0.4845 0.025 Uiso calc R 1 . .
H H6B 0.4595 0.0952 0.4876 0.025 Uiso calc R 1 . .
C C7 0.35670(14) 0.14869(7) 0.40325(8) 0.0204(3) Uani d . 1 . .
H H7A 0.4305 0.1750 0.3914 0.024 Uiso calc R 1 . .
H H7B 0.3417 0.1148 0.3611 0.024 Uiso calc R 1 . .
C C8 0.13076(14) 0.15881(8) 0.40369(9) 0.0218(3) Uani d . 1 . .
H H8A 0.1404 0.1141 0.3775 0.026 Uiso calc R 1 . .
H H8B 0.0701 0.1859 0.3729 0.026 Uiso calc R 1 . .
C C9 0.08666(14) 0.14765(7) 0.48620(9) 0.0216(3) Uani d . 1 . .
H H9A -0.0011 0.1371 0.4852 0.026 Uiso calc R 1 . .
H H9B 0.1318 0.1100 0.5128 0.026 Uiso calc R 1 . .
C C10 0.02770(13) 0.25895(7) 0.53121(9) 0.0199(3) Uani d . 1 . .
H H10 -0.0550 0.2476 0.5379 0.024 Uiso calc R 1 . .
C C11 0.06867(13) 0.32712(7) 0.52786(9) 0.0192(3) Uani d . 1 . .
C C12 0.02430(14) 0.39236(8) 0.54421(9) 0.0240(3) Uani d . 1 . .
H H12 -0.0528 0.4034 0.5636 0.029 Uiso calc R 1 . .
C C13 0.11611(15) 0.43788(8) 0.52628(10) 0.0259(3) Uani d . 1 . .
H H13 0.1133 0.4862 0.5311 0.031 Uiso calc R 1 . .
C C14 0.21353(14) 0.39927(7) 0.49984(9) 0.0209(3) Uani d . 1 . .
H H14 0.2886 0.4176 0.4842 0.025 Uiso calc R 1 . .
C C15 0.43211(13) 0.31823(7) 0.41192(8) 0.0182(3) Uani d . 1 . .
H H15 0.3629 0.3178 0.3773 0.022 Uiso calc R 1 . .
C C16 0.53711(13) 0.34777(7) 0.38701(8) 0.0206(3) Uani d . 1 . .
H H16 0.5396 0.3666 0.3360 0.025 Uiso calc R 1 . .
C C17 0.63943(13) 0.34989(8) 0.43680(9) 0.0208(3) Uani d . 1 . .
C C18 0.62879(13) 0.32259(8) 0.51101(9) 0.0206(3) Uani d . 1 . .
H H18 0.6958 0.3242 0.5475 0.025 Uiso calc R 1 . .
C C19 0.52091(12) 0.29305(7) 0.53198(8) 0.0177(3) Uani d . 1 . .
H H19 0.5159 0.2743 0.5829 0.021 Uiso calc R 1 . .
C C20 0.75545(15) 0.38114(10) 0.41104(11) 0.0336(4) Uani d . 1 . .
H H20A 0.7603 0.3765 0.3543 0.050 Uiso calc R 1 . .
H H20B 0.8244 0.3576 0.4368 0.050 Uiso calc R 1 . .
H H20C 0.7574 0.4297 0.4252 0.050 Uiso calc R 1 . .
B B1 0.79035(13) 0.10736(8) 0.68052(9) 0.0149(3) Uani d . 1 . .
C C21 0.66500(12) 0.07260(7) 0.71036(8) 0.0168(2) Uani d . 1 . .
C C22 0.62423(14) 0.08440(8) 0.78607(9) 0.0240(3) Uani d . 1 . .
H H22 0.6663 0.1168 0.8183 0.029 Uiso calc R 1 . .
C C23 0.52496(15) 0.05059(9) 0.81561(10) 0.0292(3) Uani d . 1 . .
H H23 0.5006 0.0601 0.8671 0.035 Uiso calc R 1 . .
C C24 0.46146(14) 0.00298(9) 0.76998(11) 0.0292(4) Uani d . 1 . .
H H24 0.3943 -0.0208 0.7901 0.035 Uiso calc R 1 . .
C C25 0.49725(13) -0.00932(8) 0.69501(10) 0.0251(3) Uani d . 1 . .
H H25 0.4538 -0.0413 0.6630 0.030 Uiso calc R 1 . .
C C26 0.59709(13) 0.02504(7) 0.66600(9) 0.0195(3) Uani d . 1 . .
H H26 0.6198 0.0158 0.6141 0.023 Uiso calc R 1 . .
C C27 0.79551(13) 0.18974(7) 0.70191(8) 0.0169(3) Uani d . 1 . .
C C28 0.90322(14) 0.22802(8) 0.70670(8) 0.0207(3) Uani d . 1 . .
H H28 0.9785 0.2044 0.7061 0.025 Uiso calc R 1 . .
C C29 0.90444(16) 0.29928(8) 0.71231(9) 0.0256(3) Uani d . 1 . .
H H29 0.9796 0.3231 0.7147 0.031 Uiso calc R 1 . .
C C30 0.79626(17) 0.33553(8) 0.71446(9) 0.0278(3) Uani d . 1 . .
H H30 0.7966 0.3841 0.7168 0.033 Uiso calc R 1 . .
C C31 0.68804(16) 0.29965(8) 0.71308(9) 0.0256(3) Uani d . 1 . .
H H31 0.6134 0.3235 0.7161 0.031 Uiso calc R 1 . .
C C32 0.68832(14) 0.22831(8) 0.70729(8) 0.0208(3) Uani d . 1 . .
H H32 0.6129 0.2048 0.7070 0.025 Uiso calc R 1 . .
C C33 0.79120(11) 0.10059(7) 0.58466(8) 0.0148(2) Uani d . 1 . .
C C34 0.73321(13) 0.14887(7) 0.53542(8) 0.0198(3) Uani d . 1 . .
H H34 0.6976 0.1879 0.5583 0.024 Uiso calc R 1 . .
C C35 0.72561(14) 0.14192(8) 0.45425(9) 0.0230(3) Uani d . 1 . .
H H35 0.6856 0.1759 0.4231 0.028 Uiso calc R 1 . .
C C36 0.77648(13) 0.08540(8) 0.41903(8) 0.0204(3) Uani d . 1 . .
H H36 0.7714 0.0802 0.3639 0.025 Uiso calc R 1 . .
C C37 0.83468(13) 0.03682(7) 0.46558(8) 0.0190(3) Uani d . 1 . .
H H37 0.8704 -0.0019 0.4422 0.023 Uiso calc R 1 . .
C C38 0.84137(12) 0.04421(7) 0.54657(8) 0.0167(2) Uani d . 1 . .
H H38 0.8813 0.0099 0.5771 0.020 Uiso calc R 1 . .
C C39 0.90644(12) 0.06510(7) 0.71932(8) 0.0167(2) Uani d . 1 . .
C C40 1.02475(13) 0.07448(7) 0.69319(8) 0.0191(3) Uani d . 1 . .
H H40 1.0367 0.1059 0.6519 0.023 Uiso calc R 1 . .
C C41 1.12499(13) 0.03983(8) 0.72513(9) 0.0231(3) Uani d . 1 . .
H H41 1.2034 0.0485 0.7063 0.028 Uiso calc R 1 . .
C C42 1.11045(15) -0.00742(8) 0.78447(11) 0.0289(3) Uani d . 1 . .
H H42 1.1784 -0.0314 0.8065 0.035 Uiso calc R 1 . .
C C43 0.99522(16) -0.01911(8) 0.81106(11) 0.0302(4) Uani d . 1 . .
H H43 0.9838 -0.0517 0.8512 0.036 Uiso calc R 1 . .
C C44 0.89578(14) 0.01675(8) 0.77911(9) 0.0230(3) Uani d . 1 . .
H H44 0.8178 0.0081 0.7986 0.028 Uiso calc R 1 . .
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'
B B 0.0013 0.0007 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Co1 N1 . . 92.00(5) ?
N4 Co1 N2 . . 94.98(5) ?
N1 Co1 N2 . . 82.11(5) ?
N4 Co1 N5 . . 82.22(5) ?
N1 Co1 N5 . . 88.67(5) ?
N2 Co1 N5 . . 170.28(5) ?
N4 Co1 N6 . . 170.80(5) ?
N1 Co1 N6 . . 94.32(5) ?
N2 Co1 N6 . . 92.51(5) ?
N5 Co1 N6 . . 91.24(5) ?
N4 Co1 N3 . . 82.26(5) ?
N1 Co1 N3 . . 161.96(5) ?
N2 Co1 N3 . . 81.38(5) ?
N5 Co1 N3 . . 107.33(5) ?
N6 Co1 N3 . . 93.61(5) ?
C1 N1 C4 . . 107.35(12) ?
C1 N1 Co1 . . 139.14(11) ?
C4 N1 Co1 . . 113.49(9) ?
C5 N2 C6 . . 124.39(12) ?
C5 N2 Co1 . . 116.03(10) ?
C6 N2 Co1 . . 119.57(9) ?
C7 N3 C8 . . 112.61(11) ?
C7 N3 Co1 . . 106.46(9) ?
C8 N3 Co1 . . 109.79(9) ?
C7 N3 H3N . . 105.5(12) ?
C8 N3 H3N . . 105.4(12) ?
Co1 N3 H3N . . 117.2(13) ?
C10 N4 C9 . . 121.58(13) ?
C10 N4 Co1 . . 115.59(10) ?
C9 N4 Co1 . . 114.36(9) ?
C14 N5 C11 . . 107.02(12) ?
C14 N5 Co1 . . 136.85(10) ?
C11 N5 Co1 . . 110.82(9) ?
C19 N6 C15 . . 117.30(12) ?
C19 N6 Co1 . . 123.13(9) ?
C15 N6 Co1 . . 119.57(9) ?
N1 C1 C2 . . 109.56(14) ?
N1 C1 H1 . . 125.2 ?
C2 C1 H1 . . 125.2 ?
C3 C2 C1 . . 107.70(14) ?
C3 C2 H2 . . 126.2 ?
C1 C2 H2 . . 126.2 ?
C2 C3 C4 . . 105.77(14) ?
C2 C3 H3 . . 127.1 ?
C4 C3 H3 . . 127.1 ?
N1 C4 C3 . . 109.61(13) ?
N1 C4 C5 . . 113.57(13) ?
C3 C4 C5 . . 136.77(14) ?
N2 C5 C4 . . 114.73(13) ?
N2 C5 H5 . . 122.6 ?
C4 C5 H5 . . 122.6 ?
N2 C6 C7 . . 105.73(11) ?
N2 C6 H6A . . 110.6 ?
C7 C6 H6A . . 110.6 ?
N2 C6 H6B . . 110.6 ?
C7 C6 H6B . . 110.6 ?
H6A C6 H6B . . 108.7 ?
N3 C7 C6 . . 109.11(11) ?
N3 C7 H7A . . 109.9 ?
C6 C7 H7A . . 109.9 ?
N3 C7 H7B . . 109.9 ?
C6 C7 H7B . . 109.9 ?
H7A C7 H7B . . 108.3 ?
N3 C8 C9 . . 109.74(12) ?
N3 C8 H8A . . 109.7 ?
C9 C8 H8A . . 109.7 ?
N3 C8 H8B . . 109.7 ?
C9 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
N4 C9 C8 . . 103.34(11) ?
N4 C9 H9A . . 111.1 ?
C8 C9 H9A . . 111.1 ?
N4 C9 H9B . . 111.1 ?
C8 C9 H9B . . 111.1 ?
H9A C9 H9B . . 109.1 ?
N4 C10 C11 . . 114.98(13) ?
N4 C10 H10 . . 122.5 ?
C11 C10 H10 . . 122.5 ?
N5 C11 C12 . . 109.62(13) ?
N5 C11 C10 . . 112.69(12) ?
C12 C11 C10 . . 137.68(14) ?
C13 C12 C11 . . 106.03(13) ?
C13 C12 H12 . . 127.0 ?
C11 C12 H12 . . 127.0 ?
C12 C13 C14 . . 107.46(13) ?
C12 C13 H13 . . 126.3 ?
C14 C13 H13 . . 126.3 ?
N5 C14 C13 . . 109.86(13) ?
N5 C14 H14 . . 125.1 ?
C13 C14 H14 . . 125.1 ?
N6 C15 C16 . . 123.10(13) ?
N6 C15 H15 . . 118.4 ?
C16 C15 H15 . . 118.4 ?
C15 C16 C17 . . 119.72(13) ?
C15 C16 H16 . . 120.1 ?
C17 C16 H16 . . 120.1 ?
C18 C17 C16 . . 117.14(13) ?
C18 C17 C20 . . 121.94(14) ?
C16 C17 C20 . . 120.92(14) ?
C19 C18 C17 . . 120.15(13) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
N6 C19 C18 . . 122.55(13) ?
N6 C19 H19 . . 118.7 ?
C18 C19 H19 . . 118.7 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C21 B1 C39 . . 108.60(11) ?
C21 B1 C33 . . 108.30(11) ?
C39 B1 C33 . . 109.21(11) ?
C21 B1 C27 . . 110.93(11) ?
C39 B1 C27 . . 112.38(11) ?
C33 B1 C27 . . 107.33(11) ?
C26 C21 C22 . . 115.21(13) ?
C26 C21 B1 . . 123.11(12) ?
C22 C21 B1 . . 121.45(13) ?
C23 C22 C21 . . 122.73(15) ?
C23 C22 H22 . . 118.6 ?
C21 C22 H22 . . 118.6 ?
C24 C23 C22 . . 120.09(15) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C25 C24 C23 . . 119.04(14) ?
C25 C24 H24 . . 120.5 ?
C23 C24 H24 . . 120.5 ?
C24 C25 C26 . . 120.30(15) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C25 C26 C21 . . 122.61(14) ?
C25 C26 H26 . . 118.7 ?
C21 C26 H26 . . 118.7 ?
C28 C27 C32 . . 114.92(13) ?
C28 C27 B1 . . 123.68(12) ?
C32 C27 B1 . . 120.97(12) ?
C29 C28 C27 . . 122.81(14) ?
C29 C28 H28 . . 118.6 ?
C27 C28 H28 . . 118.6 ?
C30 C29 C28 . . 120.31(15) ?
C30 C29 H29 . . 119.8 ?
C28 C29 H29 . . 119.8 ?
C31 C30 C29 . . 118.81(14) ?
C31 C30 H30 . . 120.6 ?
C29 C30 H30 . . 120.6 ?
C30 C31 C32 . . 120.17(15) ?
C30 C31 H31 . . 119.9 ?
C32 C31 H31 . . 119.9 ?
C31 C32 C27 . . 122.88(15) ?
C31 C32 H32 . . 118.6 ?
C27 C32 H32 . . 118.6 ?
C34 C33 C38 . . 115.27(12) ?
C34 C33 B1 . . 121.68(12) ?
C38 C33 B1 . . 122.88(12) ?
C35 C34 C33 . . 122.80(13) ?
C35 C34 H34 . . 118.6 ?
C33 C34 H34 . . 118.6 ?
C36 C35 C34 . . 120.02(14) ?
C36 C35 H35 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
C37 C36 C35 . . 118.88(13) ?
C37 C36 H36 . . 120.6 ?
C35 C36 H36 . . 120.6 ?
C36 C37 C38 . . 120.58(13) ?
C36 C37 H37 . . 119.7 ?
C38 C37 H37 . . 119.7 ?
C37 C38 C33 . . 122.45(13) ?
C37 C38 H38 . . 118.8 ?
C33 C38 H38 . . 118.8 ?
C44 C39 C40 . . 115.12(13) ?
C44 C39 B1 . . 123.30(12) ?
C40 C39 B1 . . 121.57(12) ?
C41 C40 C39 . . 122.96(14) ?
C41 C40 H40 . . 118.5 ?
C39 C40 H40 . . 118.5 ?
C42 C41 C40 . . 120.02(14) ?
C42 C41 H41 . . 120.0 ?
C40 C41 H41 . . 120.0 ?
C43 C42 C41 . . 118.93(14) ?
C43 C42 H42 . . 120.5 ?
C41 C42 H42 . . 120.5 ?
C42 C43 C44 . . 120.34(15) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C43 C44 C39 . . 122.60(14) ?
C43 C44 H44 . . 118.7 ?
C39 C44 H44 . . 118.7 ?
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
Co1 N4 . 1.8952(12) ?
Co1 N1 . 1.9043(12) ?
Co1 N2 . 1.9156(12) ?
Co1 N5 . 1.9320(12) ?
Co1 N6 . 1.9581(12) ?
Co1 N3 . 2.0367(12) ?
N1 C1 . 1.3408(18) ?
N1 C4 . 1.3845(18) ?
N2 C5 . 1.2990(19) ?
N2 C6 . 1.4595(18) ?
N3 C7 . 1.4982(18) ?
N3 C8 . 1.5077(18) ?
N3 H3N . 0.86(2) ?
N4 C10 . 1.3030(18) ?
N4 C9 . 1.4537(18) ?
N5 C14 . 1.3460(18) ?
N5 C11 . 1.3888(18) ?
N6 C19 . 1.3429(17) ?
N6 C15 . 1.3488(17) ?
C1 C2 . 1.400(2) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.391(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.397(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.410(2) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.520(2) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.528(2) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.410(2) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.399(2) ?
C12 C13 . 1.392(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.403(2) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3768(19) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.390(2) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.388(2) ?
C17 C20 . 1.500(2) ?
C18 C19 . 1.383(2) ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
B1 C21 . 1.640(2) ?
B1 C39 . 1.644(2) ?
B1 C33 . 1.649(2) ?
B1 C27 . 1.653(2) ?
C21 C26 . 1.401(2) ?
C21 C22 . 1.408(2) ?
C22 C23 . 1.391(2) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.389(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.379(2) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.398(2) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.404(2) ?
C27 C32 . 1.409(2) ?
C28 C29 . 1.397(2) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.390(2) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.384(2) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.399(2) ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C33 C34 . 1.4044(19) ?
C33 C38 . 1.4055(18) ?
C34 C35 . 1.397(2) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.388(2) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.383(2) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.3948(19) ?
C37 H37 . 0.9500 ?
C38 H38 . 0.9500 ?
C39 C44 . 1.403(2) ?
C39 C40 . 1.4079(19) ?
C40 C41 . 1.392(2) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.388(2) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.386(2) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.397(2) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 Co1 N1 C1 . . . . -85.68(16) ?
N2 Co1 N1 C1 . . . . 179.57(17) ?
N5 Co1 N1 C1 . . . . -3.51(16) ?
N6 Co1 N1 C1 . . . . 87.63(16) ?
N3 Co1 N1 C1 . . . . -156.52(16) ?
N4 Co1 N1 C4 . . . . 92.32(10) ?
N2 Co1 N1 C4 . . . . -2.43(10) ?
N5 Co1 N1 C4 . . . . 174.49(10) ?
N6 Co1 N1 C4 . . . . -94.37(10) ?
N3 Co1 N1 C4 . . . . 21.5(2) ?
N4 Co1 N2 C5 . . . . -89.44(11) ?
N1 Co1 N2 C5 . . . . 1.90(10) ?
N6 Co1 N2 C5 . . . . 95.92(11) ?
N3 Co1 N2 C5 . . . . -170.81(11) ?
N4 Co1 N2 C6 . . . . 90.25(11) ?
N1 Co1 N2 C6 . . . . -178.42(11) ?
N6 Co1 N2 C6 . . . . -84.40(11) ?
N3 Co1 N2 C6 . . . . 8.88(10) ?
N4 Co1 N3 C7 . . . . -125.83(9) ?
N1 Co1 N3 C7 . . . . -53.5(2) ?
N2 Co1 N3 C7 . . . . -29.56(9) ?
N5 Co1 N3 C7 . . . . 154.86(9) ?
N6 Co1 N3 C7 . . . . 62.43(9) ?
N4 Co1 N3 C8 . . . . -3.66(9) ?
N1 Co1 N3 C8 . . . . 68.66(19) ?
N2 Co1 N3 C8 . . . . 92.61(10) ?
N5 Co1 N3 C8 . . . . -82.97(10) ?
N6 Co1 N3 C8 . . . . -175.40(9) ?
N1 Co1 N4 C10 . . . . 79.29(11) ?
N2 Co1 N4 C10 . . . . 161.54(11) ?
N5 Co1 N4 C10 . . . . -9.10(11) ?
N3 Co1 N4 C10 . . . . -117.88(11) ?
N1 Co1 N4 C9 . . . . -132.03(10) ?
N2 Co1 N4 C9 . . . . -49.77(10) ?
N5 Co1 N4 C9 . . . . 139.59(10) ?
N3 Co1 N4 C9 . . . . 30.80(10) ?
N4 Co1 N5 C14 . . . . 166.04(16) ?
N1 Co1 N5 C14 . . . . 73.84(15) ?
N6 Co1 N5 C14 . . . . -20.45(15) ?
N3 Co1 N5 C14 . . . . -114.62(15) ?
N4 Co1 N5 C11 . . . . 16.33(10) ?
N1 Co1 N5 C11 . . . . -75.87(10) ?
N6 Co1 N5 C11 . . . . -170.16(10) ?
N3 Co1 N5 C11 . . . . 95.66(10) ?
N1 Co1 N6 C19 . . . . 28.99(11) ?
N2 Co1 N6 C19 . . . . -53.28(11) ?
N5 Co1 N6 C19 . . . . 117.75(11) ?
N3 Co1 N6 C19 . . . . -134.79(11) ?
N1 Co1 N6 C15 . . . . -151.02(11) ?
N2 Co1 N6 C15 . . . . 126.70(11) ?
N5 Co1 N6 C15 . . . . -62.27(11) ?
N3 Co1 N6 C15 . . . . 45.19(11) ?
C4 N1 C1 C2 . . . . 0.81(18) ?
Co1 N1 C1 C2 . . . . 178.89(13) ?
N1 C1 C2 C3 . . . . -0.6(2) ?
C1 C2 C3 C4 . . . . 0.1(2) ?
C1 N1 C4 C3 . . . . -0.77(17) ?
Co1 N1 C4 C3 . . . . -179.40(11) ?
C1 N1 C4 C5 . . . . -178.76(13) ?
Co1 N1 C4 C5 . . . . 2.61(15) ?
C2 C3 C4 N1 . . . . 0.43(19) ?
C2 C3 C4 C5 . . . . 177.73(18) ?
C6 N2 C5 C4 . . . . 179.39(13) ?
Co1 N2 C5 C4 . . . . -0.94(16) ?
N1 C4 C5 N2 . . . . -1.10(19) ?
C3 C4 C5 N2 . . . . -178.34(17) ?
C5 N2 C6 C7 . . . . -166.34(13) ?
Co1 N2 C6 C7 . . . . 14.00(15) ?
C8 N3 C7 C6 . . . . -74.96(14) ?
Co1 N3 C7 C6 . . . . 45.40(13) ?
N2 C6 C7 N3 . . . . -38.32(15) ?
C7 N3 C8 C9 . . . . 96.87(14) ?
Co1 N3 C8 C9 . . . . -21.57(14) ?
C10 N4 C9 C8 . . . . 97.92(15) ?
Co1 N4 C9 C8 . . . . -48.69(13) ?
N3 C8 C9 N4 . . . . 42.79(15) ?
C9 N4 C10 C11 . . . . -146.56(13) ?
Co1 N4 C10 C11 . . . . -0.32(17) ?
C14 N5 C11 C12 . . . . 0.99(17) ?
Co1 N5 C11 C12 . . . . 159.84(10) ?
C14 N5 C11 C10 . . . . -179.68(13) ?
Co1 N5 C11 C10 . . . . -20.82(15) ?
N4 C10 C11 N5 . . . . 14.25(19) ?
N4 C10 C11 C12 . . . . -166.68(17) ?
N5 C11 C12 C13 . . . . -0.50(17) ?
C10 C11 C12 C13 . . . . -179.59(18) ?
C11 C12 C13 C14 . . . . -0.16(18) ?
C11 N5 C14 C13 . . . . -1.09(17) ?
Co1 N5 C14 C13 . . . . -151.55(12) ?
C12 C13 C14 N5 . . . . 0.79(18) ?
C19 N6 C15 C16 . . . . 2.0(2) ?
Co1 N6 C15 C16 . . . . -177.98(11) ?
N6 C15 C16 C17 . . . . -0.8(2) ?
C15 C16 C17 C18 . . . . -1.2(2) ?
C15 C16 C17 C20 . . . . 179.41(15) ?
C16 C17 C18 C19 . . . . 1.9(2) ?
C20 C17 C18 C19 . . . . -178.75(15) ?
C15 N6 C19 C18 . . . . -1.3(2) ?
Co1 N6 C19 C18 . . . . 178.70(11) ?
C17 C18 C19 N6 . . . . -0.7(2) ?
C39 B1 C21 C26 . . . . -97.53(15) ?
C33 B1 C21 C26 . . . . 20.96(17) ?
C27 B1 C21 C26 . . . . 138.50(13) ?
C39 B1 C21 C22 . . . . 76.73(16) ?
C33 B1 C21 C22 . . . . -164.78(13) ?
C27 B1 C21 C22 . . . . -47.24(17) ?
C26 C21 C22 C23 . . . . 1.0(2) ?
B1 C21 C22 C23 . . . . -173.64(14) ?
C21 C22 C23 C24 . . . . -0.1(2) ?
C22 C23 C24 C25 . . . . -0.9(2) ?
C23 C24 C25 C26 . . . . 0.9(2) ?
C24 C25 C26 C21 . . . . 0.2(2) ?
C22 C21 C26 C25 . . . . -1.1(2) ?
B1 C21 C26 C25 . . . . 173.48(13) ?
C21 B1 C27 C28 . . . . 159.16(13) ?
C39 B1 C27 C28 . . . . 37.37(18) ?
C33 B1 C27 C28 . . . . -82.71(15) ?
C21 B1 C27 C32 . . . . -28.74(17) ?
C39 B1 C27 C32 . . . . -150.53(13) ?
C33 B1 C27 C32 . . . . 89.39(14) ?
C32 C27 C28 C29 . . . . -3.2(2) ?
B1 C27 C28 C29 . . . . 169.37(13) ?
C27 C28 C29 C30 . . . . 0.9(2) ?
C28 C29 C30 C31 . . . . 1.7(2) ?
C29 C30 C31 C32 . . . . -1.9(2) ?
C30 C31 C32 C27 . . . . -0.6(2) ?
C28 C27 C32 C31 . . . . 3.0(2) ?
B1 C27 C32 C31 . . . . -169.73(13) ?
C21 B1 C33 C34 . . . . 85.08(15) ?
C39 B1 C33 C34 . . . . -156.82(12) ?
C27 B1 C33 C34 . . . . -34.75(16) ?
C21 B1 C33 C38 . . . . -90.05(14) ?
C39 B1 C33 C38 . . . . 28.05(17) ?
C27 B1 C33 C38 . . . . 150.13(12) ?
C38 C33 C34 C35 . . . . -0.1(2) ?
B1 C33 C34 C35 . . . . -175.60(13) ?
C33 C34 C35 C36 . . . . 0.1(2) ?
C34 C35 C36 C37 . . . . -0.3(2) ?
C35 C36 C37 C38 . . . . 0.5(2) ?
C36 C37 C38 C33 . . . . -0.5(2) ?
C34 C33 C38 C37 . . . . 0.32(19) ?
B1 C33 C38 C37 . . . . 175.74(12) ?
C21 B1 C39 C44 . . . . -11.12(18) ?
C33 B1 C39 C44 . . . . -129.03(14) ?
C27 B1 C39 C44 . . . . 111.99(15) ?
C21 B1 C39 C40 . . . . 167.74(12) ?
C33 B1 C39 C40 . . . . 49.83(16) ?
C27 B1 C39 C40 . . . . -69.15(16) ?
C44 C39 C40 C41 . . . . -1.5(2) ?
B1 C39 C40 C41 . . . . 179.59(13) ?
C39 C40 C41 C42 . . . . 1.3(2) ?
C40 C41 C42 C43 . . . . -0.1(2) ?
C41 C42 C43 C44 . . . . -0.7(3) ?
C42 C43 C44 C39 . . . . 0.5(3) ?
C40 C39 C44 C43 . . . . 0.6(2) ?
B1 C39 C44 C43 . . . . 179.51(14) ?
