#------------------------------------------------------------------------------
#$Date: 2019-07-10 06:35:33 +0200 (Wed 10 de Jul de 2019) $
#$Revision: 216920 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/17/2021725.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_2021725
loop_
_publ_author_name
'Su, Feng'
'Zhou, Cheng-Yong'
'Wu, Lin-Tao'
'Wu, Xi'
'Su, Jing'
'Han, Chun'
'Wang, Zhi-Jun'
_publ_section_title
;
 Two CoII coordination polymers of biphenyl-2,2',5,5'-tetracarboxylic
 acid with flexible N-donor ligands: syntheses, structures and magnetic
 properties
;
_journal_coeditor_code           YF3180
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619009136
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Co2 (C16 H6 O8) (C14 H14 N4)2]'
_chemical_formula_moiety         'C44 H34 Co2 N8 O8'
_chemical_formula_sum            'C44 H34 Co2 N8 O8'
_chemical_formula_weight         920.65
_chemical_name_systematic
Poly[(μ₄-biphenyl-2,2',5,5'-tetracarboxylato){μ₂-1,3-bis[(1H-imidazol-1-yl)methyl]benzene}dicobalt(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.709(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4597(9)
_cell_length_b                   12.7980(6)
_cell_length_c                   15.0545(9)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      2.22
_cell_volume                     1992.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
DIAMOND (Brandenburg, 2005) and
PLATON (Spek, 2009)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0890
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.207
_diffrn_reflns_theta_min         1.591
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.343
_refine_ls_abs_structure_details
;
Flack x determined using 1721 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.059(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0681
_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)+(0.0831P)²+0.0494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                5115
_reflns_number_total             8869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yf3180sup1.cif
_cod_data_source_block           sf180123-7
_cod_database_code               2021725
_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.
;
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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_occupancy
Co Co1 0.74945(8) 0.91204(7) 0.71858(6) 0.0390(2) Uani d 1
Co Co2 0.36031(9) 0.57480(7) 1.29195(6) 0.0419(3) Uani d 1
O O1 0.7780(5) 0.8668(5) 0.8484(3) 0.0581(16) Uani d 1
O O2 0.5816(6) 0.8354(5) 0.7893(4) 0.0701(19) Uani d 1
O O3 0.4067(5) 0.6172(4) 1.1728(3) 0.0498(15) Uani d 1
O O4 0.6078(5) 0.6236(5) 1.2424(3) 0.0610(17) Uani d 1
O O5 0.8102(5) 0.5359(4) 0.9502(3) 0.0449(14) Uani d 1
O O6 0.9357(5) 0.5552(4) 0.8445(3) 0.0513(14) Uani d 1
O O7 1.1278(6) 0.9767(4) 1.1657(4) 0.0620(17) Uani d 1
O O8 1.2285(6) 0.9886(5) 1.0496(5) 0.0789(19) Uani d 1
N N1 0.7432(6) 0.7821(4) 0.6444(4) 0.0442(14) Uani d 1
N N2 0.7580(7) 0.6850(4) 0.5255(4) 0.0525(19) Uani d 1
N N3 0.6417(7) 1.0092(5) 0.2610(5) 0.0591(14) Uani d 1
N N4 0.4358(7) 1.0329(5) 0.2218(5) 0.059(2) Uani d 1
N N5 0.1696(6) 0.5516(4) 1.2561(4) 0.0436(17) Uani d 1
N N6 -0.0314(6) 0.4960(5) 1.2513(4) 0.0438(17) Uani d 1
N N7 -0.1214(6) 0.1896(4) 0.9838(4) 0.0462(17) Uani d 1
N N8 -0.1150(6) 0.2956(4) 0.8721(4) 0.0405(16) Uani d 1
C C1 0.7361(6) 0.7440(5) 1.0081(4) 0.0322(16) Uani d 1
C C2 0.6447(5) 0.7747(4) 0.93636(18) 0.0400(19) Uani d 1
C C3 0.5147(7) 0.7535(6) 0.9424(5) 0.053(2) Uani d 1
H H3 0.451703 0.769692 0.893913 0.064 Uiso calc 1
C C4 0.4767(7) 0.7086(6) 1.0192(5) 0.051(2) Uani d 1
H H4 0.389570 0.695787 1.020708 0.061 Uiso calc 1
C C5 0.5653(4) 0.6838(4) 1.09110(18) 0.0360(17) Uani d 1
C C6 0.6977(6) 0.7045(5) 1.0865(4) 0.0324(17) Uani d 1
H H6 0.759721 0.691451 1.136367 0.039 Uiso calc 1
C C7 0.6700(5) 0.8273(4) 0.85228(18) 0.0403(19) Uani d 1
C C8 0.5275(4) 0.6403(4) 1.17533(18) 0.0416(19) Uani d 1
C C9 0.8803(6) 0.7541(5) 1.0063(4) 0.0313(16) Uani d 1
C C10 0.9473(5) 0.6835(2) 0.9582(3) 0.0375(18) Uani d 1
C C11 1.0755(7) 0.7045(5) 0.9510(5) 0.0385(18) Uani d 1
H H11 1.120038 0.659957 0.917611 0.046 Uiso calc 1
C C12 1.1382(7) 0.7907(5) 0.9925(5) 0.044(2) Uani d 1
H H12 1.222721 0.805300 0.984301 0.053 Uiso calc 1
C C13 1.0757(6) 0.8559(5) 1.0467(5) 0.0380(18) Uani d 1
C C14 0.9469(7) 0.8364(5) 1.0523(5) 0.0401(19) Uani d 1
H H14 0.903905 0.879585 1.087710 0.048 Uiso calc 1
C C15 0.8909(5) 0.5854(2) 0.9152(3) 0.0385(18) Uani d 1
C C16 1.1477(8) 0.9479(6) 1.0895(6) 0.051(2) Uani d 1
C C17 0.7574(8) 0.7810(6) 0.5581(5) 0.0507(19) Uani d 1
H H17 0.765839 0.840900 0.524518 0.061 Uiso calc 1
C C18 0.7412(8) 0.6808(6) 0.6642(5) 0.0573(19) Uani d 1
H H18 0.733487 0.654994 0.720904 0.069 Uiso calc 1
C C19 0.7515(9) 0.6206(6) 0.5935(6) 0.062(3) Uani d 1
H H19 0.753633 0.547968 0.592162 0.075 Uiso calc 1
C C20 0.7709(10) 0.6567(7) 0.4326(5) 0.073(2) Uani d 1
H H20A 0.685518 0.645868 0.398539 0.087 Uiso calc 1
H H20B 0.818162 0.591432 0.432862 0.087 Uiso calc 1
C C21 0.8395(10) 0.7389(7) 0.3878(6) 0.0713(16) Uani d 1
C C22 0.9674(10) 0.7341(8) 0.3852(7) 0.0832(19) Uani d 1
H H22 1.014678 0.677792 0.411857 0.100 Uiso calc 1
C C23 1.0305(10) 0.8117(9) 0.3434(7) 0.0887(19) Uani d 1
H H23 1.115721 0.801934 0.334355 0.106 Uiso calc 1
C C24 0.9681(10) 0.9005(9) 0.3164(7) 0.0856(19) Uani d 1
H H24 1.012555 0.954016 0.292490 0.103 Uiso calc 1
C C25 0.8383(9) 0.9136(8) 0.3235(7) 0.0766(18) Uani d 1
C C26 0.7764(9) 0.8275(7) 0.3576(6) 0.0710(18) Uani d 1
H H26 0.688123 0.831890 0.359386 0.085 Uiso calc 1
C C27 0.7710(9) 1.0190(7) 0.3116(7) 0.073(2) Uani d 1
H H27A 0.765460 1.048697 0.370204 0.088 Uiso calc 1
H H27B 0.821544 1.066137 0.280370 0.088 Uiso calc 1
C C28 0.5319(9) 1.0549(6) 0.2800(6) 0.063(2) Uani d 1
H H28 0.528049 1.097196 0.329776 0.076 Uiso calc 1
C C29 0.4842(9) 0.9713(7) 0.1568(7) 0.069(2) Uani d 1
H H29 0.436649 0.945304 0.104207 0.083 Uiso calc 1
C C30 0.6138(10) 0.9564(7) 0.1846(7) 0.0708(18) Uani d 1
H H30 0.670540 0.917410 0.155928 0.085 Uiso calc 1
C C31 0.0875(7) 0.5018(5) 1.2984(5) 0.0387(18) Uani d 1
H H31 0.109615 0.473243 1.355470 0.046 Uiso calc 1
C C32 -0.0238(8) 0.5470(6) 1.1708(5) 0.051(2) Uani d 1
H H32 -0.090342 0.555307 1.122843 0.062 Uiso calc 1
C C33 0.0957(8) 0.5814(6) 1.1755(5) 0.045(2) Uani d 1
H H33 0.126367 0.620300 1.130951 0.055 Uiso calc 1
C C34 -0.1477(8) 0.4551(6) 1.2805(5) 0.049(2) Uani d 1
H H34A -0.208216 0.512167 1.282233 0.058 Uiso calc 1
H H34B -0.125210 0.428890 1.341320 0.058 Uiso calc 1
C C35 -0.2145(7) 0.3696(6) 1.2232(5) 0.042(2) Uani d 1
C C36 -0.3448(7) 0.3585(7) 1.2130(5) 0.052(2) Uani d 1
H H36 -0.394041 0.403679 1.242453 0.062 Uiso calc 1
C C37 -0.4065(8) 0.2771(7) 1.1569(6) 0.063(3) Uani d 1
H H37 -0.496072 0.270496 1.148646 0.075 Uiso calc 1
C C38 -0.3352(9) 0.2104(6) 1.1161(5) 0.060(3) Uani d 1
H H38 -0.375641 0.155151 1.082962 0.072 Uiso calc 1
C C39 -0.2048(8) 0.2221(5) 1.1224(4) 0.042(2) Uani d 1
C C40 -0.1433(7) 0.2986(6) 1.1785(5) 0.045(2) Uani d 1
H H40 -0.053519 0.303100 1.186806 0.053 Uiso calc 1
C C41 -0.1244(9) 0.1499(6) 1.0745(5) 0.062(3) Uani d 1
H H41A -0.037169 0.146033 1.107127 0.074 Uiso calc 1
H H41B -0.161313 0.080270 1.071412 0.074 Uiso calc 1
C C42 -0.1279(8) 0.2891(6) 0.9553(5) 0.049(2) Uani d 1
H H42 -0.140214 0.346099 0.991357 0.059 Uiso calc 1
C C43 -0.0956(9) 0.1963(6) 0.8427(6) 0.064(2) Uani d 1
H H43 -0.080666 0.177422 0.785546 0.076 Uiso calc 1
C C44 -0.1022(9) 0.1306(6) 0.9127(6) 0.069(3) Uani d 1
H H44 -0.094875 0.058220 0.911815 0.083 Uiso calc 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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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
O7 Co1 N1 2_474 . 114.0(2)
O7 Co1 O1 2_474 . 125.8(2)
N1 Co1 O1 . . 106.9(2)
O7 Co1 N4 2_474 2_575 108.0(3)
N1 Co1 N4 . 2_575 104.4(3)
O1 Co1 N4 . 2_575 94.3(3)
O7 Co1 O2 2_474 . 90.2(2)
N1 Co1 O2 . . 86.8(2)
O1 Co1 O2 . . 57.5(2)
N4 Co1 O2 2_575 . 151.8(2)
O6 Co2 O3 2_465 . 117.1(2)
O6 Co2 N5 2_465 . 107.9(2)
O3 Co2 N5 . . 99.5(2)
O6 Co2 N8 2_465 2_565 116.4(2)
O3 Co2 N8 . 2_565 106.4(2)
N5 Co2 N8 . 2_565 108.0(2)
C7 O1 Co1 . . 99.2(3)
C7 O2 Co1 . . 82.0(4)
C8 O3 Co2 . . 113.8(3)
C15 O6 Co2 . 2_564 114.6(4)
C16 O7 Co1 . 2_575 113.1(5)
C17 N1 C18 . . 102.5(6)
C17 N1 Co1 . . 123.8(5)
C18 N1 Co1 . . 133.3(5)
C17 N2 C19 . . 106.7(6)
C17 N2 C20 . . 126.0(7)
C19 N2 C20 . . 127.2(7)
C30 N3 C28 . . 108.7(8)
C30 N3 C27 . . 124.2(8)
C28 N3 C27 . . 127.0(8)
C28 N4 C29 . . 105.9(8)
C28 N4 Co1 . 2_474 126.1(6)
C29 N4 Co1 . 2_474 127.7(6)
C31 N5 C33 . . 103.8(6)
C31 N5 Co2 . . 129.7(5)
C33 N5 Co2 . . 126.3(5)
C31 N6 C32 . . 105.4(6)
C31 N6 C34 . . 127.8(6)
C32 N6 C34 . . 126.5(6)
C42 N7 C44 . . 106.5(6)
C42 N7 C41 . . 128.4(6)
C44 N7 C41 . . 125.0(6)
C42 N8 C43 . . 107.3(6)
C42 N8 Co2 . 2_464 127.3(5)
C43 N8 Co2 . 2_464 125.0(5)
C2 C1 C6 . . 120.5(6)
C2 C1 C9 . . 122.1(5)
C6 C1 C9 . . 117.4(5)
C1 C2 C3 . . 117.0(5)
C1 C2 C7 . . 126.8(5)
C3 C2 C7 . . 116.1(5)
C4 C3 C2 . . 122.1(6)
C4 C3 H3 . . 118.9
C2 C3 H3 . . 118.9
C5 C4 C3 . . 120.8(6)
C5 C4 H4 . . 119.6
C3 C4 H4 . . 119.6
C4 C5 C6 . . 118.1(5)
C4 C5 C8 . . 122.1(5)
C6 C5 C8 . . 119.8(4)
C1 C6 C5 . . 121.0(5)
C1 C6 H6 . . 119.5
C5 C6 H6 . . 119.5
O2 C7 O1 . . 120.8(4)
O2 C7 C2 . . 119.0(5)
O1 C7 C2 . . 120.1(4)
O4 C8 O3 . . 121.8(4)
O4 C8 C5 . . 121.7(4)
O3 C8 C5 . . 116.4(4)
C14 C9 C10 . . 119.4(6)
C14 C9 C1 . . 118.7(6)
C10 C9 C1 . . 121.9(5)
C11 C10 C9 . . 118.5(4)
C11 C10 C15 . . 116.9(5)
C9 C10 C15 . . 124.6(5)
C12 C11 C10 . . 121.1(6)
C12 C11 H11 . . 119.4
C10 C11 H11 . . 119.4
C11 C12 C13 . . 120.6(7)
C11 C12 H12 . . 119.7
C13 C12 H12 . . 119.7
C14 C13 C12 . . 118.2(6)
C14 C13 C16 . . 123.2(7)
C12 C13 C16 . . 118.3(6)
C13 C14 C9 . . 121.7(6)
C13 C14 H14 . . 119.2
C9 C14 H14 . . 119.2
O5 C15 O6 . . 123.8(4)
O5 C15 C10 . . 119.8(5)
O6 C15 C10 . . 116.3(5)
O8 C16 O7 . . 123.1(7)
O8 C16 C13 . . 117.7(8)
O7 C16 C13 . . 119.1(7)
N2 C17 N1 . . 112.3(7)
N2 C17 H17 . . 123.8
N1 C17 H17 . . 123.8
C19 C18 N1 . . 112.3(7)
C19 C18 H18 . . 123.9
N1 C18 H18 . . 123.9
N2 C19 C18 . . 106.1(7)
N2 C19 H19 . . 126.9
C18 C19 H19 . . 126.9
N2 C20 C21 . . 112.0(7)
N2 C20 H20A . . 109.2
C21 C20 H20A . . 109.2
N2 C20 H20B . . 109.2
C21 C20 H20B . . 109.2
H20A C20 H20B . . 107.9
C22 C21 C26 . . 117.6(10)
C22 C21 C20 . . 122.0(9)
C26 C21 C20 . . 119.9(9)
C21 C22 C23 . . 121.5(10)
C21 C22 H22 . . 119.3
C23 C22 H22 . . 119.3
C24 C23 C22 . . 119.9(10)
C24 C23 H23 . . 120.1
C22 C23 H23 . . 120.1
C23 C24 C25 . . 121.0(10)
C23 C24 H24 . . 119.5
C25 C24 H24 . . 119.5
C24 C25 C26 . . 116.2(9)
C24 C25 C27 . . 122.7(9)
C26 C25 C27 . . 120.3(9)
C21 C26 C25 . . 123.2(9)
C21 C26 H26 . . 118.4
C25 C26 H26 . . 118.4
N3 C27 C25 . . 111.3(8)
N3 C27 H27A . . 109.4
C25 C27 H27A . . 109.4
N3 C27 H27B . . 109.4
C25 C27 H27B . . 109.4
H27A C27 H27B . . 108.0
N4 C28 N3 . . 111.6(8)
N4 C28 H28 . . 124.2
N3 C28 H28 . . 124.2
C30 C29 N4 . . 108.0(8)
C30 C29 H29 . . 126.0
N4 C29 H29 . . 126.0
N3 C30 C29 . . 105.7(9)
N3 C30 H30 . . 127.1
C29 C30 H30 . . 127.1
N5 C31 N6 . . 113.3(6)
N5 C31 H31 . . 123.4
N6 C31 H31 . . 123.4
C33 C32 N6 . . 106.9(6)
C33 C32 H32 . . 126.6
N6 C32 H32 . . 126.6
C32 C33 N5 . . 110.6(7)
C32 C33 H33 . . 124.7
N5 C33 H33 . . 124.7
N6 C34 C35 . . 115.3(6)
N6 C34 H34A . . 108.4
C35 C34 H34A . . 108.4
N6 C34 H34B . . 108.4
C35 C34 H34B . . 108.4
H34A C34 H34B . . 107.5
C36 C35 C40 . . 118.3(7)
C36 C35 C34 . . 120.9(7)
C40 C35 C34 . . 120.8(7)
C35 C36 C37 . . 119.9(7)
C35 C36 H36 . . 120.1
C37 C36 H36 . . 120.1
C38 C37 C36 . . 120.0(7)
C38 C37 H37 . . 120.0
C36 C37 H37 . . 120.0
C37 C38 C39 . . 121.3(8)
C37 C38 H38 . . 119.4
C39 C38 H38 . . 119.4
C38 C39 C40 . . 119.2(7)
C38 C39 C41 . . 121.7(7)
C40 C39 C41 . . 118.9(7)
C39 C40 C35 . . 121.1(7)
C39 C40 H40 . . 119.5
C35 C40 H40 . . 119.5
N7 C41 C39 . . 109.1(6)
N7 C41 H41A . . 109.9
C39 C41 H41A . . 109.9
N7 C41 H41B . . 109.9
C39 C41 H41B . . 109.9
H41A C41 H41B . . 108.3
N8 C42 N7 . . 111.5(7)
N8 C42 H42 . . 124.3
N7 C42 H42 . . 124.3
C44 C43 N8 . . 107.3(7)
C44 C43 H43 . . 126.4
N8 C43 H43 . . 126.4
N7 C44 C43 . . 107.5(7)
N7 C44 H44 . . 126.3
C43 C44 H44 . . 126.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O7 2_474 1.993(5)
Co1 N1 . 1.998(6)
Co1 O1 . 2.016(5)
Co1 N4 2_575 2.066(7)
Co1 O2 . 2.397(6)
Co2 O6 2_465 1.956(5)
Co2 O3 . 2.003(5)
Co2 N5 . 2.008(7)
Co2 N8 2_565 2.044(6)
O1 C7 . 1.247(7)
O2 C7 . 1.225(7)
O3 C8 . 1.292(7)
O4 C8 . 1.231(6)
O5 C15 . 1.236(7)
O6 C15 . 1.286(7)
O7 C16 . 1.252(10)
O8 C16 . 1.225(10)
N1 C17 . 1.329(9)
N1 C18 . 1.332(10)
N2 C17 . 1.323(9)
N2 C19 . 1.324(10)
N2 C20 . 1.471(10)
N3 C30 . 1.328(12)
N3 C28 . 1.356(11)
N3 C27 . 1.454(11)
N4 C28 . 1.262(11)
N4 C29 . 1.410(12)
N5 C31 . 1.310(10)
N5 C33 . 1.390(9)
N6 C31 . 1.337(9)
N6 C32 . 1.389(9)
N6 C34 . 1.452(10)
N7 C42 . 1.342(9)
N7 C44 . 1.349(10)
N7 C41 . 1.461(10)
N8 C42 . 1.283(9)
N8 C43 . 1.370(9)
C1 C2 . 1.387(7)
C1 C6 . 1.397(9)
C1 C9 . 1.518(9)
C2 C3 . 1.403(9)
C2 C7 . 1.492(3)
C3 C4 . 1.401(11)
C3 H3 . 0.9300
C4 C5 . 1.352(8)
C4 H4 . 0.9300
C5 C6 . 1.423(8)
C5 C8 . 1.492(3)
C6 H6 . 0.9300
C9 C14 . 1.389(9)
C9 C10 . 1.409(8)
C10 C11 . 1.388(9)
C10 C15 . 1.492(3)
C11 C12 . 1.383(9)
C11 H11 . 0.9300
C12 C13 . 1.397(10)
C12 H12 . 0.9300
C13 C14 . 1.385(10)
C13 C16 . 1.490(10)
C14 H14 . 0.9300
C17 H17 . 0.9300
C18 C19 . 1.331(11)
C18 H18 . 0.9300
C19 H19 . 0.9300
C20 C21 . 1.492(14)
C20 H20A . 0.9700
C20 H20B . 0.9700
C21 C22 . 1.345(14)
C21 C26 . 1.356(12)
C22 C23 . 1.394(15)
C22 H22 . 0.9300
C23 C24 . 1.343(14)
C23 H23 . 0.9300
C24 C25 . 1.388(14)
C24 H24 . 0.9300
C25 C26 . 1.413(13)
C25 C27 . 1.520(13)
C26 H26 . 0.9300
C27 H27A . 0.9700
C27 H27B . 0.9700
C28 H28 . 0.9300
C29 C30 . 1.370(13)
C29 H29 . 0.9300
C30 H30 . 0.9300
C31 H31 . 0.9300
C32 C33 . 1.317(11)
C32 H32 . 0.9300
C33 H33 . 0.9300
C34 C35 . 1.499(10)
C34 H34A . 0.9700
C34 H34B . 0.9700
C35 C36 . 1.356(10)
C35 C40 . 1.408(10)
C36 C37 . 1.432(12)
C36 H36 . 0.9300
C37 C38 . 1.341(12)
C37 H37 . 0.9300
C38 C39 . 1.361(12)
C38 H38 . 0.9300
C39 C40 . 1.386(10)
C39 C41 . 1.505(11)
C40 H40 . 0.9300
C41 H41A . 0.9700
C41 H41B . 0.9700
C42 H42 . 0.9300
C43 C44 . 1.358(12)
C43 H43 . 0.9300
C44 H44 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C42 H42 O5 1_455 0.93 2.54 3.223(9) 130.5 yes
C34 H34A O4 1_455 0.97 2.40 3.329(10) 160.8 yes
C31 H31 O5 2_465 0.93 2.35 3.044(8) 130.8 yes
C29 H29 O8 1_454 0.93 2.28 2.916(11) 125.4 yes
C20 H20A O4 1_554 0.97 2.38 3.132(10) 133.4 yes
C17 H17 O8 2_474 0.93 2.26 2.965(9) 132.2 yes
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
C6 C1 C2 C3 . -6.9(9)
C9 C1 C2 C3 . 174.6(6)
C6 C1 C2 C7 . 173.8(5)
C9 C1 C2 C7 . -4.6(9)
C1 C2 C3 C4 . 3.5(10)
C7 C2 C3 C4 . -177.1(6)
C2 C3 C4 C5 . -0.1(12)
C3 C4 C5 C6 . -0.1(10)
C3 C4 C5 C8 . 177.3(6)
C2 C1 C6 C5 . 7.1(9)
C9 C1 C6 C5 . -174.4(5)
C4 C5 C6 C1 . -3.4(9)
C8 C5 C6 C1 . 179.2(5)
Co1 O2 C7 O1 . 6.3(6)
Co1 O2 C7 C2 . -177.2(4)
Co1 O1 C7 O2 . -7.5(7)
Co1 O1 C7 C2 . 176.0(4)
C1 C2 C7 O2 . 169.0(6)
C3 C2 C7 O2 . -10.3(8)
C1 C2 C7 O1 . -14.4(8)
C3 C2 C7 O1 . 166.3(6)
Co2 O3 C8 O4 . 9.3(8)
Co2 O3 C8 C5 . -173.4(3)
C4 C5 C8 O4 . -175.7(6)
C6 C5 C8 O4 . 1.6(8)
C4 C5 C8 O3 . 7.1(8)
C6 C5 C8 O3 . -175.7(5)
C2 C1 C9 C14 . 101.9(7)
C6 C1 C9 C14 . -76.6(8)
C2 C1 C9 C10 . -77.1(8)
C6 C1 C9 C10 . 104.4(7)
C14 C9 C10 C11 . -6.3(8)
C1 C9 C10 C11 . 172.6(6)
C14 C9 C10 C15 . 172.5(5)
C1 C9 C10 C15 . -8.5(8)
C9 C10 C11 C12 . 2.3(9)
C15 C10 C11 C12 . -176.6(6)
C10 C11 C12 C13 . 3.3(10)
C11 C12 C13 C14 . -4.7(10)
C11 C12 C13 C16 . -179.7(7)
C12 C13 C14 C9 . 0.5(10)
C16 C13 C14 C9 . 175.3(7)
C10 C9 C14 C13 . 5.0(10)
C1 C9 C14 C13 . -174.0(6)
Co2 O6 C15 O5 2_564 2.5(7)
Co2 O6 C15 C10 2_564 179.1(3)
C11 C10 C15 O5 . 145.6(6)
C9 C10 C15 O5 . -33.3(7)
C11 C10 C15 O6 . -31.2(7)
C9 C10 C15 O6 . 150.0(5)
Co1 O7 C16 O8 2_575 -4.3(10)
Co1 O7 C16 C13 2_575 172.2(5)
C14 C13 C16 O8 . -144.2(8)
C12 C13 C16 O8 . 30.6(10)
C14 C13 C16 O7 . 39.1(11)
C12 C13 C16 O7 . -146.1(7)
C19 N2 C17 N1 . -3.6(10)
C20 N2 C17 N1 . 179.5(8)
C18 N1 C17 N2 . 2.8(9)
Co1 N1 C17 N2 . 175.8(5)
C17 N1 C18 C19 . -1.0(10)
Co1 N1 C18 C19 . -173.0(6)
C17 N2 C19 C18 . 2.7(10)
C20 N2 C19 C18 . 179.7(9)
N1 C18 C19 N2 . -1.1(11)
C17 N2 C20 C21 . 25.2(13)
C19 N2 C20 C21 . -151.2(9)
N2 C20 C21 C22 . 95.4(11)
N2 C20 C21 C26 . -76.7(11)
C26 C21 C22 C23 . -7.4(15)
C20 C21 C22 C23 . -179.7(9)
C21 C22 C23 C24 . 9.7(16)
C22 C23 C24 C25 . -4.6(16)
C23 C24 C25 C26 . -2.0(15)
C23 C24 C25 C27 . 167.4(10)
C22 C21 C26 C25 . 0.4(14)
C20 C21 C26 C25 . 172.9(9)
C24 C25 C26 C21 . 4.3(15)
C27 C25 C26 C21 . -165.4(9)
C30 N3 C27 C25 . -47.8(12)
C28 N3 C27 C25 . 135.5(9)
C24 C25 C27 N3 . 139.5(10)
C26 C25 C27 N3 . -51.5(12)
C29 N4 C28 N3 . -2.4(9)
Co1 N4 C28 N3 2_474 -177.5(5)
C30 N3 C28 N4 . 1.4(10)
C27 N3 C28 N4 . 178.5(8)
C28 N4 C29 C30 . 2.6(10)
Co1 N4 C29 C30 2_474 177.6(6)
C28 N3 C30 C29 . 0.4(10)
C27 N3 C30 C29 . -176.8(8)
N4 C29 C30 N3 . -1.8(10)
C33 N5 C31 N6 . 0.9(8)
Co2 N5 C31 N6 . -175.7(5)
C32 N6 C31 N5 . 0.2(8)
C34 N6 C31 N5 . -174.0(7)
C31 N6 C32 C33 . -1.3(8)
C34 N6 C32 C33 . 173.0(7)
N6 C32 C33 N5 . 2.0(9)
C31 N5 C33 C32 . -1.8(8)
Co2 N5 C33 C32 . 175.0(5)
C31 N6 C34 C35 . -123.9(8)
C32 N6 C34 C35 . 63.0(10)
N6 C34 C35 C36 . -148.0(7)
N6 C34 C35 C40 . 32.0(10)
C40 C35 C36 C37 . -0.9(11)
C34 C35 C36 C37 . 179.1(7)
C35 C36 C37 C38 . 1.6(12)
C36 C37 C38 C39 . -4.1(13)
C37 C38 C39 C40 . 6.0(12)
C37 C38 C39 C41 . -177.9(8)
C38 C39 C40 C35 . -5.3(11)
C41 C39 C40 C35 . 178.5(7)
C36 C35 C40 C39 . 2.8(11)
C34 C35 C40 C39 . -177.2(7)
C42 N7 C41 C39 . 30.6(12)
C44 N7 C41 C39 . -154.2(8)
C38 C39 C41 N7 . 87.5(9)
C40 C39 C41 N7 . -96.4(8)
C43 N8 C42 N7 . -1.5(9)
Co2 N8 C42 N7 2_464 171.8(5)
C44 N7 C42 N8 . 0.4(10)
C41 N7 C42 N8 . 176.3(7)
C42 N8 C43 C44 . 2.1(10)
Co2 N8 C43 C44 2_464 -171.4(6)
C42 N7 C44 C43 . 0.9(10)
C41 N7 C44 C43 . -175.2(8)
N8 C43 C44 N7 . -1.8(10)

_cod_database_fobs_code 2021725
