#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:45:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202337.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_7202337
loop_
_publ_author_name
'Sun, Hao-Ling'
'Wang, Zhe-Ming'
'Gao, Song'
'Batten, Stuart R.'
_publ_section_title
;
 Transition metal coordination frameworks with bridges of
 1,2-bis(4-pyridyl)ethane-N,N′-dioxide incorporating anions of
 different size
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1796
_journal_paper_doi               10.1039/b810245g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C84 H76 B2 Co N6 O6'
_chemical_formula_weight         1346.06
_chemical_name_systematic
;
?
;
_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                 93.7020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.72030(10)
_cell_length_b                   25.4382(4)
_cell_length_c                   14.5710(2)
_cell_measurement_reflns_used    36481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     3595.41(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52358
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                4824
_reflns_number_total             8249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810245g.txt
_cod_data_source_block           last-4
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7202337
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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.5000 0.03917(10) Uani 1 2 d S . .
B1 B 0.4939(2) 0.14585(8) 0.14476(13) 0.0469(5) Uani 1 1 d . . .
N1 N 0.16112(15) 0.09790(5) 0.57097(8) 0.0462(3) Uani 1 1 d . . .
N2 N 0.76466(14) 0.07212(5) 0.55498(8) 0.0424(3) Uani 1 1 d . . .
N3 N 0.01825(14) 0.03633(5) 0.30937(8) 0.0409(3) Uani 1 1 d . . .
O1 O 0.07339(13) 0.05951(4) 0.58902(7) 0.0550(3) Uani 1 1 d . . .
O2 O 0.80481(12) 0.02337(4) 0.53645(7) 0.0520(3) Uani 1 1 d . . .
O3 O 0.00698(12) 0.05427(4) 0.39482(6) 0.0499(3) Uani 1 1 d . . .
C1 C 0.26472(18) 0.09020(7) 0.51613(10) 0.0501(4) Uani 1 1 d . . .
H1A H 0.2760 0.0576 0.4888 0.060 Uiso 1 1 calc R . .
C2 C 0.35417(18) 0.13039(7) 0.50028(11) 0.0523(4) Uani 1 1 d . . .
H2A H 0.4243 0.1247 0.4610 0.063 Uiso 1 1 calc R . .
C3 C 0.34303(18) 0.17921(6) 0.54114(11) 0.0487(4) Uani 1 1 d . . .
C4 C 0.2350(2) 0.18521(7) 0.59621(12) 0.0622(5) Uani 1 1 d . . .
H4A H 0.2224 0.2174 0.6249 0.075 Uiso 1 1 calc R . .
C5 C 0.1449(2) 0.14489(7) 0.61003(12) 0.0635(5) Uani 1 1 d . . .
H5A H 0.0717 0.1503 0.6470 0.076 Uiso 1 1 calc R . .
C6 C 0.44529(19) 0.22251(6) 0.52843(12) 0.0579(5) Uani 1 1 d . . .
H6A H 0.3999 0.2561 0.5354 0.069 Uiso 1 1 calc R . .
H6B H 0.4755 0.2208 0.4664 0.069 Uiso 1 1 calc R . .
C7 C 0.57228(19) 0.21969(6) 0.59694(12) 0.0582(5) Uani 1 1 d . . .
H7A H 0.6323 0.2493 0.5868 0.070 Uiso 1 1 calc R . .
H7B H 0.5428 0.2222 0.6591 0.070 Uiso 1 1 calc R . .
C8 C 0.65088(17) 0.16951(6) 0.58685(11) 0.0467(4) Uani 1 1 d . . .
C9 C 0.7257(2) 0.15977(7) 0.51168(12) 0.0612(5) Uani 1 1 d . . .
H9A H 0.7384 0.1868 0.4701 0.073 Uiso 1 1 calc R . .
C10 C 0.78181(19) 0.11158(7) 0.49620(11) 0.0582(5) Uani 1 1 d . . .
H10A H 0.8319 0.1062 0.4448 0.070 Uiso 1 1 calc R . .
C11 C 0.6442(2) 0.12873(7) 0.64827(11) 0.0563(5) Uani 1 1 d . . .
H11A H 0.6003 0.1339 0.7024 0.068 Uiso 1 1 calc R . .
C12 C 0.70084(19) 0.08066(7) 0.63163(11) 0.0553(5) Uani 1 1 d . . .
H12A H 0.6946 0.0537 0.6743 0.066 Uiso 1 1 calc R . .
C13 C -0.09376(19) 0.02043(8) 0.26015(11) 0.0627(5) Uani 1 1 d . . .
H13A H -0.1787 0.0208 0.2860 0.075 Uiso 1 1 calc R . .
C14 C -0.0849(2) 0.00357(8) 0.17166(12) 0.0682(6) Uani 1 1 d . . .
H14A H -0.1641 -0.0078 0.1382 0.082 Uiso 1 1 calc R . .
C15 C 0.03919(19) 0.00314(6) 0.13112(10) 0.0505(4) Uani 1 1 d . . .
C16 C 0.0509(2) -0.01238(8) 0.03257(11) 0.0700(6) Uani 1 1 d . . .
H16A H 0.1425 -0.0034 0.0149 0.084 Uiso 1 1 calc R . .
H16B H 0.0411 -0.0502 0.0276 0.084 Uiso 1 1 calc R . .
C17 C 0.15221(18) 0.01986(7) 0.18460(10) 0.0489(4) Uani 1 1 d . . .
H17A H 0.2382 0.0202 0.1601 0.059 Uiso 1 1 calc R . .
C18 C 0.14049(17) 0.03599(6) 0.27273(10) 0.0447(4) Uani 1 1 d . . .
H18A H 0.2186 0.0469 0.3078 0.054 Uiso 1 1 calc R . .
C19 C 0.56397(18) 0.18997(7) 0.21501(10) 0.0487(4) Uani 1 1 d . . .
C20 C 0.4991(2) 0.23560(7) 0.24346(11) 0.0594(5) Uani 1 1 d . . .
H20A H 0.4067 0.2409 0.2251 0.071 Uiso 1 1 calc R . .
C21 C 0.5675(3) 0.27333(8) 0.29812(13) 0.0717(6) Uani 1 1 d . . .
H21A H 0.5201 0.3028 0.3167 0.086 Uiso 1 1 calc R . .
C22 C 0.7047(3) 0.26730(9) 0.32484(13) 0.0780(7) Uani 1 1 d . . .
H22A H 0.7506 0.2925 0.3615 0.094 Uiso 1 1 calc R . .
C23 C 0.7728(2) 0.22369(9) 0.29674(12) 0.0740(6) Uani 1 1 d . . .
H23A H 0.8662 0.2195 0.3134 0.089 Uiso 1 1 calc R . .
C24 C 0.70364(19) 0.18605(8) 0.24396(11) 0.0596(5) Uani 1 1 d . . .
H24A H 0.7521 0.1565 0.2267 0.071 Uiso 1 1 calc R . .
C25 C 0.52289(17) 0.08601(7) 0.18402(12) 0.0498(4) Uani 1 1 d . . .
C26 C 0.51199(19) 0.04141(8) 0.12815(14) 0.0629(5) Uani 1 1 d . . .
H26A H 0.4934 0.0458 0.0652 0.076 Uiso 1 1 calc R . .
C27 C 0.5278(2) -0.00948(8) 0.16269(19) 0.0799(7) Uani 1 1 d . . .
H27A H 0.5217 -0.0382 0.1230 0.096 Uiso 1 1 calc R . .
C28 C 0.5524(2) -0.01700(9) 0.2555(2) 0.0896(8) Uani 1 1 d . . .
H28A H 0.5642 -0.0508 0.2791 0.108 Uiso 1 1 calc R . .
C29 C 0.5594(2) 0.02526(10) 0.31305(16) 0.0805(6) Uani 1 1 d . . .
H29A H 0.5731 0.0202 0.3762 0.097 Uiso 1 1 calc R . .
C30 C 0.54627(19) 0.07539(8) 0.27796(12) 0.0615(5) Uani 1 1 d . . .
H30A H 0.5533 0.1036 0.3187 0.074 Uiso 1 1 calc R . .
C31 C 0.32574(18) 0.14957(6) 0.13334(12) 0.0483(4) Uani 1 1 d . . .
C32 C 0.25049(19) 0.14262(7) 0.04958(13) 0.0593(5) Uani 1 1 d . . .
H32A H 0.2981 0.1383 -0.0032 0.071 Uiso 1 1 calc R . .
C33 C 0.1079(2) 0.14193(7) 0.04165(16) 0.0704(6) Uani 1 1 d . . .
H33A H 0.0622 0.1377 -0.0159 0.084 Uiso 1 1 calc R . .
C34 C 0.0337(2) 0.14734(7) 0.11745(19) 0.0752(6) Uani 1 1 d . . .
H34A H -0.0621 0.1466 0.1120 0.090 Uiso 1 1 calc R . .
C35 C 0.1025(2) 0.15390(7) 0.20176(17) 0.0698(6) Uani 1 1 d . . .
H35A H 0.0534 0.1577 0.2541 0.084 Uiso 1 1 calc R . .
C36 C 0.24565(19) 0.15491(6) 0.20891(13) 0.0583(5) Uani 1 1 d . . .
H36A H 0.2902 0.1594 0.2668 0.070 Uiso 1 1 calc R . .
C37 C 0.56422(17) 0.15823(7) 0.04676(11) 0.0485(4) Uani 1 1 d . . .
C38 C 0.66368(19) 0.12779(8) 0.00665(12) 0.0612(5) Uani 1 1 d . . .
H38A H 0.6894 0.0959 0.0340 0.073 Uiso 1 1 calc R . .
C39 C 0.7256(2) 0.14287(9) -0.07185(14) 0.0773(6) Uani 1 1 d . . .
H39A H 0.7908 0.1211 -0.0962 0.093 Uiso 1 1 calc R . .
C40 C 0.6922(2) 0.18920(11) -0.11378(13) 0.0804(7) Uani 1 1 d . . .
H40A H 0.7337 0.1992 -0.1668 0.097 Uiso 1 1 calc R . .
C41 C 0.5963(2) 0.22119(9) -0.07682(13) 0.0768(6) Uani 1 1 d . . .
H41A H 0.5736 0.2533 -0.1042 0.092 Uiso 1 1 calc R . .
C42 C 0.5334(2) 0.20542(8) 0.00150(12) 0.0646(5) Uani 1 1 d . . .
H42A H 0.4676 0.2274 0.0248 0.077 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'
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'
O O 0.0106 0.0060 '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
O3 Co1 O3 180.00(4) . 3_556 ?
O3 Co1 O1 87.14(4) . . ?
O3 Co1 O1 92.86(4) 3_556 . ?
O3 Co1 O1 92.86(4) . 3_556 ?
O3 Co1 O1 87.14(4) 3_556 3_556 ?
O1 Co1 O1 180.00(4) . 3_556 ?
O3 Co1 O2 85.86(4) . 3_656 ?
O3 Co1 O2 94.14(4) 3_556 3_656 ?
O1 Co1 O2 94.86(4) . 3_656 ?
O1 Co1 O2 85.14(4) 3_556 3_656 ?
O3 Co1 O2 94.14(4) . 1_455 ?
O3 Co1 O2 85.86(4) 3_556 1_455 ?
O1 Co1 O2 85.14(4) . 1_455 ?
O1 Co1 O2 94.86(4) 3_556 1_455 ?
O2 Co1 O2 180.0 3_656 1_455 ?
C31 B1 C19 113.38(14) . . ?
C31 B1 C25 103.71(13) . . ?
C19 B1 C25 111.22(14) . . ?
C31 B1 C37 111.57(14) . . ?
C19 B1 C37 103.34(13) . . ?
C25 B1 C37 113.93(14) . . ?
O1 N1 C5 118.43(14) . . ?
O1 N1 C1 121.69(13) . . ?
C5 N1 C1 119.88(15) . . ?
C12 N2 O2 118.72(12) . . ?
C12 N2 C10 119.97(14) . . ?
O2 N2 C10 121.24(12) . . ?
C13 N3 C18 120.17(14) . . ?
C13 N3 O3 119.55(13) . . ?
C18 N3 O3 120.24(13) . . ?
N1 O1 Co1 127.25(8) . . ?
N2 O2 Co1 126.78(9) . 1_655 ?
N3 O3 Co1 118.09(8) . . ?
N1 C1 C2 120.05(15) . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C1 C2 C3 121.89(16) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C4 C3 C2 115.84(16) . . ?
C4 C3 C6 121.88(15) . . ?
C2 C3 C6 122.26(16) . . ?
C3 C4 C5 121.53(16) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
N1 C5 C4 120.79(17) . . ?
N1 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C3 C6 C7 113.27(14) . . ?
C3 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 111.64(14) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C11 C8 C9 115.59(15) . . ?
C11 C8 C7 122.20(15) . . ?
C9 C8 C7 122.02(15) . . ?
C10 C9 C8 122.02(16) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
N2 C10 C9 120.02(15) . . ?
N2 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C8 121.51(15) . . ?
C12 C11 H11A 119.2 . . ?
C8 C11 H11A 119.2 . . ?
N2 C12 C11 120.61(15) . . ?
N2 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
N3 C13 C14 120.38(17) . . ?
N3 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C15 121.16(17) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C17 C15 C14 116.44(15) . . ?
C17 C15 C16 121.16(17) . . ?
C14 C15 C16 122.35(17) . . ?
C16 C16 C15 114.62(19) 3 . ?
C16 C16 H16A 108.6 3 . ?
C15 C16 H16A 108.6 . . ?
C16 C16 H16B 108.6 3 . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C15 121.11(16) . . ?
C18 C17 H17A 119.4 . . ?
C15 C17 H17A 119.4 . . ?
N3 C18 C17 120.73(15) . . ?
N3 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C24 114.69(17) . . ?
C20 C19 B1 125.27(16) . . ?
C24 C19 B1 119.75(15) . . ?
C21 C20 C19 122.41(19) . . ?
C21 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 123.28(19) . . ?
C23 C24 H24A 118.4 . . ?
C19 C24 H24A 118.4 . . ?
C26 C25 C30 114.51(17) . . ?
C26 C25 B1 123.00(15) . . ?
C30 C25 B1 122.17(16) . . ?
C27 C26 C25 122.8(2) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 123.2(2) . . ?
C29 C30 H30A 118.4 . . ?
C25 C30 H30A 118.4 . . ?
C32 C31 C36 114.55(17) . . ?
C32 C31 B1 123.15(15) . . ?
C36 C31 B1 122.02(15) . . ?
C33 C32 C31 122.78(19) . . ?
C33 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.0(2) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C35 C36 C31 123.11(19) . . ?
C35 C36 H36A 118.4 . . ?
C31 C36 H36A 118.4 . . ?
C42 C37 C38 114.41(16) . . ?
C42 C37 B1 119.01(16) . . ?
C38 C37 B1 126.33(15) . . ?
C39 C38 C37 122.91(19) . . ?
C39 C38 H38A 118.5 . . ?
C37 C38 H38A 118.5 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 119.13(19) . . ?
C39 C40 H40A 120.4 . . ?
C41 C40 H40A 120.4 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C41 C42 C37 123.1(2) . . ?
C41 C42 H42A 118.5 . . ?
C37 C42 H42A 118.5 . . ?
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 O3 2.0671(10) . ?
Co1 O3 2.0671(10) 3_556 ?
Co1 O1 2.0889(10) . ?
Co1 O1 2.0889(10) 3_556 ?
Co1 O2 2.0893(11) 3_656 ?
Co1 O2 2.0893(11) 1_455 ?
B1 C31 1.635(3) . ?
B1 C19 1.638(3) . ?
B1 C25 1.644(2) . ?
B1 C37 1.653(2) . ?
N1 O1 1.3338(16) . ?
N1 C5 1.338(2) . ?
N1 C1 1.340(2) . ?
N2 C12 1.3301(19) . ?
N2 O2 1.3331(15) . ?
N2 C10 1.3368(19) . ?
N3 C13 1.328(2) . ?
N3 C18 1.3337(19) . ?
N3 O3 1.3372(14) . ?
O2 Co1 2.0893(11) 1_655 ?
C1 C2 1.371(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.371(2) . ?
C3 C6 1.503(2) . ?
C4 C5 1.372(2) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.538(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.500(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.374(2) . ?
C8 C9 1.376(2) . ?
C9 C10 1.366(2) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.369(2) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.367(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.377(2) . ?
C14 H14A 0.9300 . ?
C15 C17 1.373(2) . ?
C15 C16 1.501(2) . ?
C16 C16 1.468(4) 3 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.360(2) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.397(2) . ?
C19 C24 1.399(2) . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.373(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.368(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.376(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.396(2) . ?
C25 C30 1.399(2) . ?
C26 C27 1.394(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.371(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.362(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.377(3) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.393(2) . ?
C31 C36 1.396(2) . ?
C32 C33 1.383(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.365(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.370(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.389(2) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C42 1.393(2) . ?
C37 C38 1.396(2) . ?
C38 C39 1.381(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.357(3) . ?
C39 H39A 0.9300 . ?
C40 C41 1.373(3) . ?
C40 H40A 0.9300 . ?
C41 C42 1.388(2) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
