#------------------------------------------------------------------------------
#$Date: 2024-04-19 07:39:05 +0300 (Fri, 19 Apr 2024) $
#$Revision: 291288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023084.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_2023084
loop_
_publ_author_name
'Batra, Vipul'
'Reed, Garrett C.'
'Tierney, David L.'
_publ_section_title
;
 Structure of the five-coordinate CoII complex
 (1H-imidazole){tris[(1-benzyltriazol-4-yl-\kN
 3)methyl]amine-\kN}cobalt(II) bis(tetrafluoroborate)
;
_journal_coeditor_code           JY2045
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902400330X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co (C3 H4 N2) (C30 H30 N10)] (B F4)2'
_chemical_formula_moiety         'C33 H34 Co N12 2+, 2(B F4 -)'
_chemical_formula_sum            'C33 H34 B2 Co F8 N12'
_chemical_formula_weight         831.27
_chemical_name_systematic
'(1H-Imidazole){tris[(1-benzyltriazol-4-yl-κN³)methyl]amine-κN}cobalt(II) bis(tetrafluoroborate)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                96.304(2)
_cell_angle_beta                 107.142(2)
_cell_angle_gamma                110.766(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6861(4)
_cell_length_b                   13.0639(5)
_cell_length_c                   15.7006(6)
_cell_measurement_reflns_used    9079
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.80
_cell_volume                     1901.24(13)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and Mercury (Macrae et al.,
2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            212950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016; Krause et al.,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11085
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+0.8855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                8422
_reflns_number_total             11085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jy2045.cif
_cod_data_source_block           I
_cod_database_code               2023084
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.36020(3) 0.34470(2) 0.60765(2) 0.04356(8) Uani d 1 . .
F F1A 0.2525(11) 0.8281(18) 0.5171(11) 0.099(5) Uani d 0.5 A 2
F F1 0.2441(11) 0.8323(18) 0.5417(11) 0.082(3) Uani d 0.5 A 1
F F2 0.0306(12) 0.8431(8) 0.5049(6) 0.078(2) Uani d 0.5 A 1
F F2A 0.0540(13) 0.8592(8) 0.5050(8) 0.100(3) Uani d 0.5 A 2
F F3 0.1035(14) 0.8054(8) 0.3951(5) 0.114(3) Uani d 0.5 A 1
F F3A 0.0676(14) 0.7550(8) 0.3854(6) 0.122(4) Uani d 0.5 A 2
F F4 0.0432(12) 0.6776(7) 0.4778(10) 0.122(4) Uani d 0.5 A 1
F F4A 0.0559(9) 0.6868(6) 0.5085(10) 0.104(3) Uani d 0.5 A 2
F F5 0.7255(15) 0.1135(11) 0.8639(8) 0.196(6) Uani d 0.5 B 1
F F5A 0.7325(14) 0.1367(9) 0.8346(6) 0.164(5) Uani d 0.5 B 2
F F6 0.7922(10) 0.0967(5) 0.7480(5) 0.149(2) Uani d 0.5 B 1
F F6A 0.7169(16) -0.0137(12) 0.8717(10) 0.280(6) Uani d 0.5 B 2
F F7 0.6539(5) -0.0566(4) 0.7751(6) 0.1246(19) Uani d 0.5 B 1
F F7A 0.8787(5) 0.0559(6) 0.8182(5) 0.148(4) Uani d 0.5 B 2
F F8 0.8653(9) 0.0314(8) 0.8542(8) 0.199(5) Uani d 0.5 B 1
F F8A 0.6436(7) -0.0088(7) 0.7250(5) 0.152(3) Uani d 0.5 B 2
N N1 0.3017(2) 0.63686(16) 0.57980(15) 0.0699(5) Uani d 1 . .
H H1 0.246508 0.671656 0.565345 0.084 Uiso calc 1 . .
N N2 0.36964(17) 0.50047(12) 0.60048(11) 0.0460(3) Uani d 1 . .
N N3 0.35140(17) 0.16428(12) 0.61403(11) 0.0475(3) Uani d 1 . .
N N4 0.25689(17) 0.29742(13) 0.69646(11) 0.0488(4) Uani d 1 . .
N N5 0.22898(18) 0.35746(14) 0.75569(12) 0.0534(4) Uani d 1 . .
N N6 0.16517(18) 0.28550(15) 0.79868(11) 0.0545(4) Uani d 1 . .
N N7 0.25982(17) 0.25491(12) 0.47541(11) 0.0467(3) Uani d 1 . .
N N8 0.19169(18) 0.28138(13) 0.40209(11) 0.0503(4) Uani d 1 . .
N N9 0.14603(19) 0.19319(14) 0.33275(11) 0.0540(4) Uani d 1 . .
N N10 0.57001(18) 0.36719(13) 0.65806(13) 0.0540(4) Uani d 1 . .
N N11 0.68556(19) 0.45018(15) 0.65897(13) 0.0591(4) Uani d 1 . .
N N12 0.79108(19) 0.41538(15) 0.68478(14) 0.0611(4) Uani d 1 . .
C C1 0.2593(3) 0.52657(18) 0.57280(17) 0.0638(6) Uani d 1 . .
H H1A 0.164029 0.474950 0.551155 0.077 Uiso calc 1 . .
C C2 0.4445(3) 0.68414(19) 0.6131(2) 0.0781(7) Uani d 1 . .
H H2 0.503178 0.760336 0.625526 0.094 Uiso calc 1 . .
C C3 0.4865(3) 0.59987(18) 0.6251(2) 0.0724(7) Uani d 1 . .
H H3 0.581285 0.608100 0.646940 0.087 Uiso calc 1 . .
C C4 0.2231(2) 0.10509(15) 0.63579(14) 0.0519(4) Uani d 1 . .
H H4A 0.232463 0.043631 0.662777 0.062 Uiso calc 1 . .
H H4B 0.138308 0.074121 0.580297 0.062 Uiso calc 1 . .
C C5 0.2102(2) 0.18828(15) 0.70182(13) 0.0471(4) Uani d 1 . .
C C6 0.1520(2) 0.18019(17) 0.76808(14) 0.0546(5) Uani d 1 . .
H H6 0.111784 0.116138 0.788033 0.066 Uiso calc 1 . .
C C7 0.1203(3) 0.3250(2) 0.87159(16) 0.0655(6) Uani d 1 . .
H H7A 0.025695 0.270839 0.864156 0.079 Uiso calc 1 . .
H H7B 0.114029 0.396273 0.865501 0.079 Uiso calc 1 . .
C C8 0.2227(2) 0.3399(2) 0.96547(15) 0.0622(5) Uani d 1 . .
C C9 0.3088(13) 0.4565(8) 1.0052(8) 0.079(2) Uani d 0.5 C 1
H H9 0.294336 0.510554 0.974382 0.095 Uiso calc 0.5 C 1
C C9A 0.3382(13) 0.4315(10) 1.0210(8) 0.110(5) Uani d 0.5 C 2
H H9A 0.363220 0.498509 1.002057 0.132 Uiso calc 0.5 C 2
C C10A 0.4208(15) 0.4275(15) 1.1064(9) 0.142(8) Uani d 0.5 C 2
H H10A 0.496406 0.492544 1.146208 0.170 Uiso calc 0.5 C 2
C C10 0.4156(12) 0.4881(7) 1.0919(7) 0.095(3) Uani d 0.5 C 1
H H10 0.474392 0.563721 1.119591 0.114 Uiso calc 0.5 C 1
C C11 0.4331(15) 0.4037(13) 1.1366(7) 0.092(3) Uani d 0.5 C 1
H H11 0.506230 0.422843 1.193140 0.111 Uiso calc 0.5 C 1
C C11A 0.389(2) 0.3236(19) 1.1320(9) 0.169(12) Uani d 0.5 C 2
H H11A 0.446306 0.319685 1.187934 0.203 Uiso calc 0.5 C 2
C C12 0.3450(17) 0.2972(12) 1.0976(8) 0.096(3) Uani d 0.5 C 1
H H12 0.352928 0.243195 1.130306 0.115 Uiso calc 0.5 C 1
C C12A 0.2786(15) 0.2324(12) 1.0776(7) 0.127(4) Uani d 0.5 C 2
H H12A 0.259872 0.163460 1.093508 0.152 Uiso calc 0.5 C 2
C C13A 0.1901(13) 0.2404(10) 0.9958(8) 0.083(3) Uani d 0.5 C 2
H H13A 0.106780 0.177653 0.960329 0.099 Uiso calc 0.5 C 2
C C13 0.2427(11) 0.2624(11) 1.0117(9) 0.079(3) Uani d 0.5 C 1
H H13 0.187312 0.185938 0.985220 0.095 Uiso calc 0.5 C 1
C C14 0.3398(2) 0.10908(16) 0.52329(15) 0.0553(5) Uani d 1 . .
H H14A 0.291509 0.027895 0.512534 0.066 Uiso calc 1 . .
H H14B 0.434590 0.127033 0.520738 0.066 Uiso calc 1 . .
C C15 0.2564(2) 0.15038(15) 0.45181(14) 0.0486(4) Uani d 1 . .
C C16 0.1827(2) 0.11045(17) 0.36068(15) 0.0564(5) Uani d 1 . .
H H16 0.161605 0.040725 0.324798 0.068 Uiso calc 1 . .
C C17 0.0726(3) 0.1974(2) 0.23878(15) 0.0658(6) Uani d 1 . .
H H17A 0.112458 0.169520 0.198112 0.079 Uiso calc 1 . .
H H17B 0.091285 0.275276 0.237201 0.079 Uiso calc 1 . .
C C18 -0.0860(3) 0.12992(19) 0.20364(15) 0.0610(5) Uani d 1 . .
C C19 -0.1537(3) 0.0617(2) 0.11573(18) 0.0823(8) Uani d 1 . .
H H19 -0.100147 0.055110 0.079913 0.099 Uiso calc 1 . .
C C20 -0.3023(4) 0.0027(3) 0.0807(3) 0.1080(12) Uani d 1 . .
H H20 -0.347858 -0.044001 0.021787 0.130 Uiso calc 1 . .
C C21 -0.3810(4) 0.0134(3) 0.1332(3) 0.1083(12) Uani d 1 . .
H H21 -0.480250 -0.025614 0.109682 0.130 Uiso calc 1 . .
C C22 -0.3143(3) 0.0814(3) 0.2200(3) 0.0934(9) Uani d 1 . .
H H22 -0.368230 0.088724 0.255385 0.112 Uiso calc 1 . .
C C23 -0.1678(3) 0.1390(2) 0.25514(18) 0.0739(7) Uani d 1 . .
H H23 -0.123164 0.184765 0.314428 0.089 Uiso calc 1 . .
C C24 0.4849(2) 0.17805(17) 0.68650(16) 0.0571(5) Uani d 1 . .
H H24A 0.505512 0.112223 0.675713 0.069 Uiso calc 1 . .
H H24B 0.475498 0.187227 0.746142 0.069 Uiso calc 1 . .
C C25 0.6027(2) 0.28067(17) 0.68347(15) 0.0541(5) Uani d 1 . .
C C26 0.7445(2) 0.31154(19) 0.70004(17) 0.0621(5) Uani d 1 . .
H H26 0.798057 0.269821 0.718105 0.075 Uiso calc 1 . .
C C27 0.9359(2) 0.4905(2) 0.69431(18) 0.0702(6) Uani d 1 . .
H H27A 0.929410 0.542044 0.654856 0.084 Uiso calc 1 . .
H H27B 0.981539 0.445886 0.673334 0.084 Uiso calc 1 . .
C C28 1.0287(2) 0.55804(17) 0.79105(16) 0.0575(5) Uani d 1 . .
C C29 1.1738(3) 0.6157(2) 0.8106(2) 0.0705(6) Uani d 1 . .
H H29 1.211690 0.608547 0.765086 0.085 Uiso calc 1 . .
C C30 1.2629(3) 0.6833(2) 0.8963(2) 0.0869(8) Uani d 1 . .
H H30 1.360261 0.722037 0.908040 0.104 Uiso calc 1 . .
C C31 1.2105(4) 0.6941(3) 0.9638(2) 0.0971(9) Uani d 1 . .
H H31 1.271301 0.740199 1.021701 0.117 Uiso calc 1 . .
C C32 1.0672(4) 0.6367(3) 0.9461(2) 0.0993(10) Uani d 1 . .
H H32 1.030809 0.643570 0.992346 0.119 Uiso calc 1 . .
C C33 0.9763(3) 0.5687(2) 0.86031(19) 0.0775(7) Uani d 1 . .
H H33 0.879207 0.529931 0.849173 0.093 Uiso calc 1 . .
B B1 0.1061(3) 0.7874(2) 0.4793(2) 0.0643(6) Uani d 1 . .
B B2 0.7495(4) 0.0447(3) 0.8123(3) 0.0810(9) Uani d 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N2 Co1 N7 . . 103.73(6) y
N2 Co1 N4 . . 105.56(6) y
N7 Co1 N4 . . 117.04(6) y
N2 Co1 N10 . . 104.25(6) y
N7 Co1 N10 . . 112.12(7) y
N4 Co1 N10 . . 112.62(7) y
N2 Co1 N3 . . 178.95(6) y
N7 Co1 N3 . . 75.67(6) y
N4 Co1 N3 . . 75.50(6) y
N10 Co1 N3 . . 75.26(6) y
C1 N1 C2 . . 108.14(19) ?
C1 N1 H1 . . 125.9 ?
C2 N1 H1 . . 125.9 ?
C1 N2 C3 . . 105.12(17) ?
C1 N2 Co1 . . 125.60(14) ?
C3 N2 Co1 . . 129.24(14) ?
C14 N3 C4 . . 111.60(16) ?
C14 N3 C24 . . 111.48(16) ?
C4 N3 C24 . . 112.17(16) ?
C14 N3 Co1 . . 107.63(11) ?
C4 N3 Co1 . . 106.16(11) ?
C24 N3 Co1 . . 107.45(11) ?
N5 N4 C5 . . 110.35(16) ?
N5 N4 Co1 . . 130.65(12) ?
C5 N4 Co1 . . 118.96(13) ?
N4 N5 N6 . . 105.52(15) ?
N5 N6 C6 . . 111.96(17) ?
N5 N6 C7 . . 120.22(18) ?
C6 N6 C7 . . 127.82(19) ?
N8 N7 C15 . . 110.09(16) ?
N8 N7 Co1 . . 129.88(12) ?
C15 N7 Co1 . . 120.03(13) ?
N7 N8 N9 . . 105.51(15) ?
N8 N9 C16 . . 111.80(17) ?
N8 N9 C17 . . 119.83(18) ?
C16 N9 C17 . . 128.28(19) ?
N11 N10 C25 . . 110.20(17) ?
N11 N10 Co1 . . 129.57(13) ?
C25 N10 Co1 . . 119.47(13) ?
N10 N11 N12 . . 105.55(16) ?
N11 N12 C26 . . 111.82(18) ?
N11 N12 C27 . . 119.04(19) ?
C26 N12 C27 . . 129.1(2) ?
N2 C1 N1 . . 110.8(2) ?
N2 C1 H1A . . 124.6 ?
N1 C1 H1A . . 124.6 ?
N1 C2 C3 . . 106.2(2) ?
N1 C2 H2 . . 126.9 ?
C3 C2 H2 . . 126.9 ?
C2 C3 N2 . . 109.7(2) ?
C2 C3 H3 . . 125.1 ?
N2 C3 H3 . . 125.1 ?
N3 C4 C5 . . 107.84(15) ?
N3 C4 H4A . . 110.1 ?
C5 C4 H4A . . 110.1 ?
N3 C4 H4B . . 110.1 ?
C5 C4 H4B . . 110.1 ?
H4A C4 H4B . . 108.5 ?
N4 C5 C6 . . 107.33(17) ?
N4 C5 C4 . . 118.52(17) ?
C6 C5 C4 . . 134.04(17) ?
N6 C6 C5 . . 104.85(17) ?
N6 C6 H6 . . 127.6 ?
C5 C6 H6 . . 127.6 ?
N6 C7 C8 . . 111.97(18) ?
N6 C7 H7A . . 109.2 ?
C8 C7 H7A . . 109.2 ?
N6 C7 H7B . . 109.2 ?
C8 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
C9A C8 C13A . . 117.8(7) ?
C13 C8 C9 . . 120.3(7) ?
C9A C8 C7 . . 129.9(5) ?
C13 C8 C7 . . 130.2(5) ?
C13A C8 C7 . . 112.3(5) ?
C9 C8 C7 . . 109.4(4) ?
C10 C9 C8 . . 118.3(8) ?
C10 C9 H9 . . 120.8 ?
C8 C9 H9 . . 120.8 ?
C8 C9A C10A . . 120.9(11) ?
C8 C9A H9A . . 119.5 ?
C10A C9A H9A . . 119.5 ?
C9A C10A C11A . . 119.3(13) ?
C9A C10A H10A . . 120.3 ?
C11A C10A H10A . . 120.3 ?
C9 C10 C11 . . 119.0(9) ?
C9 C10 H10 . . 120.5 ?
C11 C10 H10 . . 120.5 ?
C12 C11 C10 . . 119.5(9) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C12A C11A C10A . . 120.6(12) ?
C12A C11A H11A . . 119.7 ?
C10A C11A H11A . . 119.7 ?
C11 C12 C13 . . 123.3(11) ?
C11 C12 H12 . . 118.4 ?
C13 C12 H12 . . 118.4 ?
C11A C12A C13A . . 119.1(14) ?
C11A C12A H12A . . 120.5 ?
C13A C12A H12A . . 120.5 ?
C12A C13A C8 . . 121.9(11) ?
C12A C13A H13A . . 119.0 ?
C8 C13A H13A . . 119.0 ?
C8 C13 C12 . . 119.4(11) ?
C8 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
N3 C14 C15 . . 108.47(15) ?
N3 C14 H14A . . 110.0 ?
C15 C14 H14A . . 110.0 ?
N3 C14 H14B . . 110.0 ?
C15 C14 H14B . . 110.0 ?
H14A C14 H14B . . 108.4 ?
C16 C15 N7 . . 107.32(18) ?
C16 C15 C14 . . 133.89(18) ?
N7 C15 C14 . . 118.49(17) ?
N9 C16 C15 . . 105.28(18) ?
N9 C16 H16 . . 127.4 ?
C15 C16 H16 . . 127.4 ?
N9 C17 C18 . . 113.59(18) ?
N9 C17 H17A . . 108.8 ?
C18 C17 H17A . . 108.8 ?
N9 C17 H17B . . 108.8 ?
C18 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
C23 C18 C19 . . 119.0(3) ?
C23 C18 C17 . . 121.5(2) ?
C19 C18 C17 . . 119.5(2) ?
C18 C19 C20 . . 120.0(3) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C21 C20 C19 . . 119.9(3) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C22 C21 C20 . . 120.2(3) ?
C22 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C21 C22 C23 . . 120.1(3) ?
C21 C22 H22 . . 119.9 ?
C23 C22 H22 . . 119.9 ?
C22 C23 C18 . . 120.9(3) ?
C22 C23 H23 . . 119.6 ?
C18 C23 H23 . . 119.6 ?
N3 C24 C25 . . 107.29(16) ?
N3 C24 H24A . . 110.3 ?
C25 C24 H24A . . 110.3 ?
N3 C24 H24B . . 110.3 ?
C25 C24 H24B . . 110.3 ?
H24A C24 H24B . . 108.5 ?
C26 C25 N10 . . 107.14(18) ?
C26 C25 C24 . . 134.62(19) ?
N10 C25 C24 . . 118.23(18) ?
N12 C26 C25 . . 105.27(19) ?
N12 C26 H26 . . 127.4 ?
C25 C26 H26 . . 127.4 ?
N12 C27 C28 . . 113.7(2) ?
N12 C27 H27A . . 108.8 ?
C28 C27 H27A . . 108.8 ?
N12 C27 H27B . . 108.8 ?
C28 C27 H27B . . 108.8 ?
H27A C27 H27B . . 107.7 ?
C33 C28 C29 . . 118.2(2) ?
C33 C28 C27 . . 123.7(2) ?
C29 C28 C27 . . 118.1(2) ?
C30 C29 C28 . . 120.9(3) ?
C30 C29 H29 . . 119.6 ?
C28 C29 H29 . . 119.6 ?
C31 C30 C29 . . 120.6(3) ?
C31 C30 H30 . . 119.7 ?
C29 C30 H30 . . 119.7 ?
C30 C31 C32 . . 119.4(3) ?
C30 C31 H31 . . 120.3 ?
C32 C31 H31 . . 120.3 ?
C31 C32 C33 . . 120.7(3) ?
C31 C32 H32 . . 119.7 ?
C33 C32 H32 . . 119.7 ?
C28 C33 C32 . . 120.3(3) ?
C28 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
F4 B1 F3 . . 113.0(8) ?
F2A B1 F1A . . 113.3(10) ?
F4 B1 F1 . . 109.2(11) ?
F3 B1 F1 . . 111.1(10) ?
F4 B1 F2 . . 109.3(7) ?
F3 B1 F2 . . 104.8(7) ?
F1 B1 F2 . . 109.4(9) ?
F2A B1 F3A . . 113.4(8) ?
F1A B1 F3A . . 107.4(10) ?
F2A B1 F4A . . 111.2(7) ?
F1A B1 F4A . . 104.8(11) ?
F3A B1 F4A . . 106.1(7) ?
F5 B2 F7 . . 119.7(8) ?
F5 B2 F8 . . 112.7(8) ?
F7 B2 F8 . . 104.0(6) ?
F5A B2 F7A . . 117.1(7) ?
F5A B2 F6A . . 104.7(8) ?
F7A B2 F6A . . 106.6(7) ?
F5 B2 F6 . . 108.3(7) ?
F7 B2 F6 . . 111.3(5) ?
F8 B2 F6 . . 98.9(6) ?
F5A B2 F8A . . 103.5(6) ?
F7A B2 F8A . . 114.9(4) ?
F6A B2 F8A . . 109.5(8) ?
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 N2 . 2.0188(14) ?
Co1 N7 . 2.0242(16) ?
Co1 N4 . 2.0390(16) ?
Co1 N10 . 2.0433(17) ?
Co1 N3 . 2.3398(15) ?
F1A B1 . 1.369(11) ?
F1 B1 . 1.374(10) ?
F2 B1 . 1.374(8) ?
F2A B1 . 1.332(8) ?
F3 B1 . 1.362(8) ?
F3A B1 . 1.380(9) ?
F4 B1 . 1.344(9) ?
F4A B1 . 1.414(9) ?
F5 B2 . 1.286(7) ?
F5A B2 . 1.303(8) ?
F6 B2 . 1.374(5) ?
F6A B2 . 1.317(7) ?
F7 B2 . 1.288(5) ?
F7A B2 . 1.309(6) ?
F8 B2 . 1.301(7) ?
F8A B2 . 1.401(6) ?
N1 C1 . 1.329(3) ?
N1 C2 . 1.332(3) ?
N1 H1 . 0.8600 ?
N2 C1 . 1.308(3) ?
N2 C3 . 1.360(3) ?
N3 C14 . 1.474(3) ?
N3 C4 . 1.475(3) ?
N3 C24 . 1.476(3) ?
N4 N5 . 1.318(2) ?
N4 C5 . 1.355(2) ?
N5 N6 . 1.327(2) ?
N6 C6 . 1.349(3) ?
N6 C7 . 1.475(3) ?
N7 N8 . 1.322(2) ?
N7 C15 . 1.360(2) ?
N8 N9 . 1.328(2) ?
N9 C16 . 1.348(3) ?
N9 C17 . 1.470(3) ?
N10 N11 . 1.318(2) ?
N10 C25 . 1.362(2) ?
N11 N12 . 1.333(3) ?
N12 C26 . 1.345(3) ?
N12 C27 . 1.461(3) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.340(3) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.489(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.356(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.498(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9A . 1.343(10) ?
C8 C13 . 1.349(10) ?
C8 C13A . 1.396(10) ?
C8 C9 . 1.420(10) ?
C9 C10 . 1.397(12) ?
C9 H9 . 0.9300 ?
C9A C10A . 1.389(12) ?
C9A H9A . 0.9300 ?
C10A C11A . 1.41(2) ?
C10A H10A . 0.9300 ?
C10 C11 . 1.408(16) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.32(2) ?
C11 H11 . 0.9300 ?
C11A C12A . 1.31(2) ?
C11A H11A . 0.9300 ?
C12 C13 . 1.366(12) ?
C12 H12 . 0.9300 ?
C12A C13A . 1.392(12) ?
C12A H12A . 0.9300 ?
C13A H13A . 0.9300 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.493(3) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.349(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.495(3) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C23 . 1.379(4) ?
C18 C19 . 1.381(3) ?
C19 C20 . 1.393(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.369(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.367(5) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.374(4) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C24 C25 . 1.495(3) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.355(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.505(3) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 C33 . 1.377(3) ?
C28 C29 . 1.381(3) ?
C29 C30 . 1.373(4) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.353(4) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.369(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.378(4) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
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
C5 N4 N5 N6 . . . . 0.3(2) ?
Co1 N4 N5 N6 . . . . -177.23(13) ?
N4 N5 N6 C6 . . . . 0.1(2) ?
N4 N5 N6 C7 . . . . 179.15(17) ?
C15 N7 N8 N9 . . . . -0.1(2) ?
Co1 N7 N8 N9 . . . . 179.89(13) ?
N7 N8 N9 C16 . . . . 0.6(2) ?
N7 N8 N9 C17 . . . . -176.26(17) ?
C25 N10 N11 N12 . . . . 0.2(2) ?
Co1 N10 N11 N12 . . . . -169.60(15) ?
N10 N11 N12 C26 . . . . 0.2(3) ?
N10 N11 N12 C27 . . . . -178.79(19) ?
C3 N2 C1 N1 . . . . -0.6(3) ?
Co1 N2 C1 N1 . . . . 177.42(15) ?
C2 N1 C1 N2 . . . . 0.0(3) ?
C1 N1 C2 C3 . . . . 0.5(3) ?
N1 C2 C3 N2 . . . . -0.9(3) ?
C1 N2 C3 C2 . . . . 0.9(3) ?
Co1 N2 C3 C2 . . . . -176.99(18) ?
C14 N3 C4 C5 . . . . -154.37(15) ?
C24 N3 C4 C5 . . . . 79.71(19) ?
Co1 N3 C4 C5 . . . . -37.37(17) ?
N5 N4 C5 C6 . . . . -0.7(2) ?
Co1 N4 C5 C6 . . . . 177.21(13) ?
N5 N4 C5 C4 . . . . 175.96(17) ?
Co1 N4 C5 C4 . . . . -6.2(2) ?
N3 C4 C5 N4 . . . . 31.7(2) ?
N3 C4 C5 C6 . . . . -152.8(2) ?
N5 N6 C6 C5 . . . . -0.5(2) ?
C7 N6 C6 C5 . . . . -179.46(19) ?
N4 C5 C6 N6 . . . . 0.7(2) ?
C4 C5 C6 N6 . . . . -175.2(2) ?
N5 N6 C7 C8 . . . . -101.6(2) ?
C6 N6 C7 C8 . . . . 77.3(3) ?
N6 C7 C8 C9A . . . . 91.3(10) ?
N6 C7 C8 C13 . . . . -74.8(9) ?
N6 C7 C8 C13A . . . . -87.2(7) ?
N6 C7 C8 C9 . . . . 103.9(7) ?
C13 C8 C9 C10 . . . . 1.4(18) ?
C7 C8 C9 C10 . . . . -177.5(11) ?
C13A C8 C9A C10A . . . . -1(2) ?
C7 C8 C9A C10A . . . . -179.5(12) ?
C8 C9A C10A C11A . . . . 5(3) ?
C8 C9 C10 C11 . . . . -1(2) ?
C9 C10 C11 C12 . . . . -3(2) ?
C9A C10A C11A C12A . . . . -3(3) ?
C10 C11 C12 C13 . . . . 5(3) ?
C10A C11A C12A C13A . . . . -3(3) ?
C11A C12A C13A C8 . . . . 6(2) ?
C9A C8 C13A C12A . . . . -4.6(17) ?
C7 C8 C13A C12A . . . . 174.2(10) ?
C9 C8 C13 C12 . . . . 1(2) ?
C7 C8 C13 C12 . . . . 179.6(11) ?
C11 C12 C13 C8 . . . . -4(3) ?
C4 N3 C14 C15 . . . . 83.60(19) ?
C24 N3 C14 C15 . . . . -150.10(16) ?
Co1 N3 C14 C15 . . . . -32.50(18) ?
N8 N7 C15 C16 . . . . -0.4(2) ?
Co1 N7 C15 C16 . . . . 179.60(13) ?
N8 N7 C15 C14 . . . . 174.10(17) ?
Co1 N7 C15 C14 . . . . -5.9(2) ?
N3 C14 C15 C16 . . . . -159.6(2) ?
N3 C14 C15 N7 . . . . 27.7(2) ?
N8 N9 C16 C15 . . . . -0.8(2) ?
C17 N9 C16 C15 . . . . 175.7(2) ?
N7 C15 C16 N9 . . . . 0.7(2) ?
C14 C15 C16 N9 . . . . -172.6(2) ?
N8 N9 C17 C18 . . . . -104.8(2) ?
C16 N9 C17 C18 . . . . 78.9(3) ?
N9 C17 C18 C23 . . . . 48.4(3) ?
N9 C17 C18 C19 . . . . -135.3(2) ?
C23 C18 C19 C20 . . . . -0.5(4) ?
C17 C18 C19 C20 . . . . -176.9(3) ?
C18 C19 C20 C21 . . . . 0.7(5) ?
C19 C20 C21 C22 . . . . -0.4(5) ?
C20 C21 C22 C23 . . . . -0.2(5) ?
C21 C22 C23 C18 . . . . 0.4(4) ?
C19 C18 C23 C22 . . . . 0.0(4) ?
C17 C18 C23 C22 . . . . 176.3(2) ?
C14 N3 C24 C25 . . . . 81.2(2) ?
C4 N3 C24 C25 . . . . -152.77(17) ?
Co1 N3 C24 C25 . . . . -36.46(19) ?
N11 N10 C25 C26 . . . . -0.5(3) ?
Co1 N10 C25 C26 . . . . 170.49(15) ?
N11 N10 C25 C24 . . . . -179.90(19) ?
Co1 N10 C25 C24 . . . . -8.9(3) ?
N3 C24 C25 C26 . . . . -146.9(3) ?
N3 C24 C25 N10 . . . . 32.3(3) ?
N11 N12 C26 C25 . . . . -0.5(3) ?
C27 N12 C26 C25 . . . . 178.4(2) ?
N10 C25 C26 N12 . . . . 0.6(3) ?
C24 C25 C26 N12 . . . . 179.8(2) ?
N11 N12 C27 C28 . . . . 95.8(3) ?
C26 N12 C27 C28 . . . . -83.0(3) ?
N12 C27 C28 C33 . . . . -14.0(3) ?
N12 C27 C28 C29 . . . . 168.4(2) ?
C33 C28 C29 C30 . . . . -1.1(4) ?
C27 C28 C29 C30 . . . . 176.7(2) ?
C28 C29 C30 C31 . . . . 0.6(4) ?
C29 C30 C31 C32 . . . . 0.1(5) ?
C30 C31 C32 C33 . . . . -0.3(5) ?
C29 C28 C33 C32 . . . . 0.9(4) ?
C27 C28 C33 C32 . . . . -176.7(3) ?
C31 C32 C33 C28 . . . . -0.2(5) ?
