#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/34/2223471.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_2223471
loop_
_publ_author_name
'Wu, Huilu'
'Yun, Ruirui'
'Sun, Tao'
'Li, Ke'
'Meng, Xuan'
_publ_section_title
;
 Bis[bis(1-ethylbenzimidazol-2-ylmethyl) ether]cobalt(II) dipicrate
 dimethylformamide disolvate
;
_journal_coeditor_code           LH2889
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1196
_journal_page_last               m1197
_journal_paper_doi               10.1107/S1600536809035934
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C20 H22 N4 O)2] (C6 H2 N3 O7)2, 2C3 H7 N O'
_chemical_formula_moiety
'C40 H44 Co N8 O2 2+, 2(C6 H2 N3 O7 -), 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H62 Co N16 O18'
_chemical_formula_weight         1330.17
_chemical_name_systematic
;
Bis[bis(1-ethylbenzimidazol-2-ylmethyl) ether]cobalt(II)
dipicrate dimethylformamide disolvate
;
_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
_cell_angle_alpha                110.6640(10)
_cell_angle_beta                 96.4700(10)
_cell_angle_gamma                99.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8799(4)
_cell_length_b                   14.6525(4)
_cell_length_c                   16.5701(3)
_cell_measurement_reflns_used    7749
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.00
_cell_volume                     3054.62(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24337
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.895
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+2.0559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                8833
_reflns_number_total             11225
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2889.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        3054.62(13)
_cod_database_code               2223471
_cod_database_fobs_code          2223471
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.28649(2) 0.19838(2) 0.46816(2) 0.01823(11) Uani d . 1 . .
O O1 0.29902(13) 0.30499(13) 0.61018(11) 0.0234(4) Uani d . 1 . .
O O2 0.29752(13) 0.08087(14) 0.34517(11) 0.0278(4) Uani d . 1 . .
O O3 0.80117(19) 0.5715(2) 0.13764(15) 0.0629(7) Uani d . 1 A .
O O4 0.5964(3) 0.3781(2) 0.17574(16) 0.0752(10) Uani d . 1 . .
O O5 0.7548(3) 0.4037(3) 0.1790(2) 0.0980(12) Uani d . 1 . .
O O6 0.41385(18) 0.2944(2) -0.11930(18) 0.0619(7) Uani d . 1 . .
O O7 0.45343(19) 0.3970(2) -0.18404(14) 0.0559(7) Uani d . 1 . .
O O8 0.7909(5) 0.6140(5) -0.0805(3) 0.082(3) Uani d PD 0.524(8) A 1
O O9 0.8201(4) 0.6944(5) 0.0537(4) 0.064(2) Uani d PD 0.524(8) A 1
O O8' 0.7091(5) 0.6837(5) -0.0389(4) 0.089(3) Uani d PD 0.476(8) A 2
O O9' 0.8490(4) 0.6593(10) 0.0175(9) 0.116(4) Uani d PD 0.476(8) A 2
O O10 0.67849(16) 0.05378(17) -0.11405(13) 0.0406(5) Uani d . 1 . .
O O11 0.54090(17) 0.13588(18) -0.18370(13) 0.0434(5) Uani d . 1 . .
O O12 0.40246(16) 0.06268(18) -0.16289(14) 0.0443(5) Uani d . 1 . .
O O13 0.39642(17) 0.17501(17) 0.15142(14) 0.0442(5) Uani d . 1 . .
O O14 0.52461(17) 0.17492(16) 0.23989(12) 0.0407(5) Uani d . 1 . .
O O15 0.80210(18) 0.0547(2) 0.11187(18) 0.0587(7) Uani d . 1 . .
O O16 0.84422(16) 0.1175(2) 0.01821(15) 0.0518(6) Uani d . 1 . .
O O17 0.10881(18) 0.8163(2) 0.20909(15) 0.0575(7) Uani d . 1 . .
O O18 0.07622(17) 0.40600(18) 0.63580(14) 0.0473(6) Uani d . 1 . .
N N1 0.20049(14) 0.12155(16) 0.52909(12) 0.0197(4) Uani d . 1 . .
N N2 0.14353(15) 0.10419(16) 0.64503(13) 0.0223(5) Uani d . 1 . .
N N3 0.33896(15) 0.34492(15) 0.47641(13) 0.0200(4) Uani d . 1 . .
N N4 0.36761(15) 0.51053(15) 0.54120(13) 0.0209(4) Uani d . 1 . .
N N5 0.16690(15) 0.19040(16) 0.36748(13) 0.0206(4) Uani d . 1 . .
N N6 0.09391(16) 0.13339(17) 0.22634(13) 0.0248(5) Uani d . 1 . .
N N7 0.42207(15) 0.15693(15) 0.49147(12) 0.0196(4) Uani d . 1 . .
N N8 0.54212(16) 0.07996(16) 0.44281(13) 0.0235(5) Uani d . 1 . .
N N9 0.6710(3) 0.4043(2) 0.14874(18) 0.0558(9) Uani d . 1 . .
N N10 0.4692(2) 0.3651(2) -0.12503(18) 0.0426(7) Uani d . 1 . .
N N11 0.7593(3) 0.6329(3) -0.01009(19) 0.0867(15) Uani d D 1 . .
N N12 0.49148(18) 0.10217(18) -0.13969(14) 0.0321(5) Uani d . 1 . .
N N13 0.48254(19) 0.16547(18) 0.16615(15) 0.0327(6) Uani d . 1 . .
N N14 0.78255(18) 0.0908(2) 0.05747(16) 0.0370(6) Uani d . 1 . .
N N15 0.1137(2) 0.7045(3) 0.07460(19) 0.0623(9) Uani d . 1 . .
N N16 -0.0601(2) 0.4302(2) 0.69697(17) 0.0453(7) Uani d . 1 . .
C C1 0.14755(17) 0.02311(19) 0.50421(16) 0.0202(5) Uani d . 1 . .
C C2 0.12581(18) -0.0567(2) 0.42273(16) 0.0237(5) Uani d . 1 . .
H H2A 0.1477 -0.0491 0.3727 0.028 Uiso calc R 1 . .
C C3 0.07159(19) -0.1465(2) 0.41792(18) 0.0278(6) Uani d . 1 . .
H H3A 0.0565 -0.2020 0.3635 0.033 Uiso calc R 1 . .
C C4 0.0378(2) -0.1586(2) 0.49117(18) 0.0289(6) Uani d . 1 . .
H H4A 0.0010 -0.2222 0.4853 0.035 Uiso calc R 1 . .
C C5 0.05712(19) -0.0795(2) 0.57183(18) 0.0282(6) Uani d . 1 . .
H H5A 0.0339 -0.0869 0.6214 0.034 Uiso calc R 1 . .
C C6 0.11200(18) 0.01088(19) 0.57638(16) 0.0220(5) Uani d . 1 . .
C C7 0.19536(17) 0.16562(19) 0.61295(15) 0.0194(5) Uani d . 1 . .
C C8 0.24117(19) 0.27325(19) 0.66549(15) 0.0224(5) Uani d . 1 . .
H H8A 0.1893 0.3122 0.6799 0.027 Uiso calc R 1 . .
H H8B 0.2838 0.2815 0.7208 0.027 Uiso calc R 1 . .
C C9 0.3238(2) 0.40958(18) 0.63268(15) 0.0229(5) Uani d . 1 . .
H H9A 0.3830 0.4412 0.6802 0.028 Uiso calc R 1 . .
H H9B 0.2677 0.4400 0.6523 0.028 Uiso calc R 1 . .
C C10 0.34504(17) 0.42222(19) 0.55015(15) 0.0206(5) Uani d . 1 . .
C C11 0.37509(18) 0.48952(19) 0.45373(16) 0.0223(5) Uani d . 1 . .
C C12 0.3948(2) 0.5512(2) 0.40767(18) 0.0291(6) Uani d . 1 . .
H H12A 0.4070 0.6220 0.4351 0.035 Uiso calc R 1 . .
C C13 0.3958(2) 0.5032(2) 0.31901(18) 0.0346(7) Uani d . 1 . .
H H13A 0.4087 0.5425 0.2848 0.041 Uiso calc R 1 . .
C C14 0.3782(2) 0.3990(2) 0.27845(18) 0.0315(6) Uani d . 1 . .
H H14A 0.3796 0.3693 0.2177 0.038 Uiso calc R 1 . .
C C15 0.3590(2) 0.3387(2) 0.32506(17) 0.0271(6) Uani d . 1 . .
H H15A 0.3475 0.2679 0.2977 0.033 Uiso calc R 1 . .
C C16 0.35722(18) 0.38544(19) 0.41382(16) 0.0221(5) Uani d . 1 . .
C C17 0.1169(2) 0.1340(2) 0.73351(17) 0.0282(6) Uani d . 1 . .
H H17A 0.0446 0.1088 0.7274 0.034 Uiso calc R 1 . .
H H17B 0.1312 0.2079 0.7612 0.034 Uiso calc R 1 . .
C C18 0.1725(3) 0.0947(3) 0.7923(2) 0.0495(9) Uani d . 1 . .
H H18A 0.1522 0.1163 0.8497 0.074 Uiso calc R 1 . .
H H18B 0.2441 0.1207 0.7998 0.074 Uiso calc R 1 . .
H H18C 0.1576 0.0215 0.7659 0.074 Uiso calc R 1 . .
C C19 0.3731(2) 0.60909(19) 0.60915(16) 0.0263(6) Uani d . 1 . .
H H19A 0.4201 0.6604 0.5984 0.032 Uiso calc R 1 . .
H H19B 0.3991 0.6091 0.6673 0.032 Uiso calc R 1 . .
C C20 0.2727(2) 0.6357(2) 0.6101(2) 0.0423(8) Uani d . 1 . .
H H20A 0.2791 0.7016 0.6563 0.063 Uiso calc R 1 . .
H H20B 0.2262 0.5855 0.6215 0.063 Uiso calc R 1 . .
H H20C 0.2475 0.6374 0.5531 0.063 Uiso calc R 1 . .
C C21 0.09872(18) 0.24717(19) 0.35843(15) 0.0217(5) Uani d . 1 . .
C C22 0.0729(2) 0.3280(2) 0.42065(17) 0.0274(6) Uani d . 1 . .
H H22A 0.1039 0.3535 0.4807 0.033 Uiso calc R 1 . .
C C23 0.0009(2) 0.3692(2) 0.39152(19) 0.0341(7) Uani d . 1 . .
H H23A -0.0183 0.4237 0.4326 0.041 Uiso calc R 1 . .
C C24 -0.0450(2) 0.3330(2) 0.30304(19) 0.0363(7) Uani d . 1 . .
H H24A -0.0944 0.3636 0.2857 0.044 Uiso calc R 1 . .
C C25 -0.0199(2) 0.2536(2) 0.24042(19) 0.0332(6) Uani d . 1 . .
H H25A -0.0503 0.2289 0.1802 0.040 Uiso calc R 1 . .
C C26 0.05232(19) 0.2121(2) 0.27061(16) 0.0251(6) Uani d . 1 . .
C C27 0.16210(18) 0.12508(19) 0.28700(15) 0.0221(5) Uani d . 1 . .
C C28 0.22980(19) 0.0551(2) 0.26444(16) 0.0259(6) Uani d . 1 . .
H H28A 0.1923 -0.0153 0.2432 0.031 Uiso calc R 1 . .
H H28B 0.2658 0.0642 0.2186 0.031 Uiso calc R 1 . .
C C29 0.38727(18) 0.0477(2) 0.33422(16) 0.0233(5) Uani d . 1 . .
H H29A 0.4191 0.0695 0.2916 0.028 Uiso calc R 1 . .
H H29B 0.3748 -0.0261 0.3134 0.028 Uiso calc R 1 . .
C C30 0.45091(18) 0.09541(18) 0.42356(15) 0.0195(5) Uani d . 1 . .
C C31 0.57725(19) 0.13738(19) 0.53148(16) 0.0233(5) Uani d . 1 . .
C C32 0.6663(2) 0.1502(2) 0.58537(18) 0.0298(6) Uani d . 1 . .
H H32A 0.7174 0.1183 0.5633 0.036 Uiso calc R 1 . .
C C33 0.6775(2) 0.2111(2) 0.67244(18) 0.0306(6) Uani d . 1 . .
H H33A 0.7376 0.2219 0.7115 0.037 Uiso calc R 1 . .
C C34 0.6014(2) 0.2577(2) 0.70433(17) 0.0286(6) Uani d . 1 . .
H H34A 0.6113 0.2992 0.7647 0.034 Uiso calc R 1 . .
C C35 0.51260(19) 0.2449(2) 0.65041(16) 0.0251(6) Uani d . 1 . .
H H35A 0.4612 0.2760 0.6727 0.030 Uiso calc R 1 . .
C C36 0.50137(18) 0.18448(19) 0.56205(15) 0.0204(5) Uani d . 1 . .
C C37 0.0750(2) 0.0776(2) 0.13075(16) 0.0333(7) Uani d . 1 . .
H H37A 0.0028 0.0625 0.1076 0.040 Uiso calc R 1 . .
H H37B 0.0957 0.0133 0.1182 0.040 Uiso calc R 1 . .
C C38 0.1305(3) 0.1359(3) 0.0843(2) 0.0502(9) Uani d . 1 . .
H H38A 0.1163 0.0963 0.0211 0.075 Uiso calc R 1 . .
H H38B 0.2021 0.1501 0.1065 0.075 Uiso calc R 1 . .
H H38C 0.1090 0.1989 0.0954 0.075 Uiso calc R 1 . .
C C39 0.6008(2) 0.0221(2) 0.38379(17) 0.0279(6) Uani d . 1 . .
H H39A 0.5560 -0.0255 0.3289 0.033 Uiso calc R 1 . .
H H39B 0.6329 -0.0173 0.4121 0.033 Uiso calc R 1 . .
C C40 0.6796(2) 0.0891(2) 0.36196(19) 0.0363(7) Uani d . 1 . .
H H40A 0.7171 0.0482 0.3226 0.055 Uiso calc R 1 . .
H H40B 0.7249 0.1353 0.4161 0.055 Uiso calc R 1 . .
H H40C 0.6479 0.1273 0.3330 0.055 Uiso calc R 1 . .
C C41 0.7297(2) 0.5228(2) 0.07784(18) 0.0378(7) Uani d . 1 . .
C C42 0.6578(2) 0.4375(2) 0.07595(17) 0.0350(7) Uani d . 1 A .
C C43 0.5747(2) 0.3879(2) 0.01257(18) 0.0330(6) Uani d . 1 . .
H H43A 0.5291 0.3348 0.0173 0.040 Uiso calc R 1 A .
C C44 0.5576(2) 0.4155(2) -0.05849(17) 0.0310(6) Uani d . 1 A .
C C45 0.6213(2) 0.4953(2) -0.06346(17) 0.0367(7) Uani d . 1 . .
H H45A 0.6087 0.5148 -0.1118 0.044 Uiso calc R 1 A .
C C46 0.7027(2) 0.5462(2) 0.00134(19) 0.0388(7) Uani d . 1 A .
C C47 0.6395(2) 0.0877(2) -0.04959(17) 0.0278(6) Uani d . 1 . .
C C48 0.5411(2) 0.1095(2) -0.05470(16) 0.0265(6) Uani d . 1 . .
C C49 0.4898(2) 0.1320(2) 0.01257(16) 0.0264(6) Uani d . 1 . .
H H49A 0.4240 0.1413 0.0034 0.032 Uiso calc R 1 . .
C C50 0.5358(2) 0.1411(2) 0.09506(16) 0.0261(6) Uani d . 1 . .
C C51 0.6320(2) 0.1276(2) 0.10885(17) 0.0293(6) Uani d . 1 . .
H H51A 0.6629 0.1342 0.1654 0.035 Uiso calc R 1 . .
C C52 0.6820(2) 0.1045(2) 0.04027(17) 0.0286(6) Uani d . 1 . .
C C53 0.0698(3) 0.7568(4) 0.1365(3) 0.0910(19) Uani d . 1 . .
H H53 -0.0004 0.7463 0.1222 0.109 Uiso calc R 1 . .
C C54 0.2175(3) 0.7168(3) 0.0886(2) 0.0534(9) Uani d . 1 . .
H H54A 0.2460 0.7619 0.1493 0.080 Uiso calc R 1 . .
H H54B 0.2447 0.7454 0.0484 0.080 Uiso calc R 1 . .
H H54C 0.2344 0.6517 0.0777 0.080 Uiso calc R 1 . .
C C55 0.0620(4) 0.6385(6) -0.0135(4) 0.162(4) Uani d . 1 . .
H H55A -0.0096 0.6347 -0.0175 0.242 Uiso calc R 1 . .
H H55B 0.0749 0.5715 -0.0262 0.242 Uiso calc R 1 . .
H H55C 0.0860 0.6648 -0.0561 0.242 Uiso calc R 1 . .
C C56 0.0356(2) 0.4296(2) 0.6990(2) 0.0416(8) Uani d . 1 . .
H H56A 0.0762 0.4495 0.7551 0.050 Uiso calc R 1 . .
C C57 -0.1274(3) 0.4030(3) 0.6141(2) 0.0497(8) Uani d . 1 . .
H H57A -0.0914 0.3820 0.5656 0.075 Uiso calc R 1 . .
H H57B -0.1538 0.4608 0.6136 0.075 Uiso calc R 1 . .
H H57C -0.1825 0.3478 0.6074 0.075 Uiso calc R 1 . .
C C58 -0.1011(4) 0.4648(4) 0.7763(3) 0.099(2) Uani d . 1 . .
H H58A -0.0493 0.4805 0.8275 0.149 Uiso calc R 1 . .
H H58B -0.1562 0.4123 0.7746 0.149 Uiso calc R 1 . .
H H58C -0.1255 0.5250 0.7803 0.149 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'
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
_geom_angle_publ_flag
N1 Co N3 . . 140.20(8) y
N1 Co N7 . . 99.60(8) y
N3 Co N7 . . 100.49(8) y
N1 Co N5 . . 97.14(8) y
N3 Co N5 . . 85.56(8) y
N7 Co N5 . . 144.80(7) y
N1 Co O2 . . 103.97(8) y
N3 Co O2 . . 114.58(7) y
N7 Co O2 . . 73.35(7) y
N5 Co O2 . . 72.66(7) y
N1 Co O1 . . 72.54(7) y
N3 Co O1 . . 71.85(7) y
N7 Co O1 . . 94.77(7) y
N5 Co O1 . . 119.81(7) y
O2 Co O1 . . 167.10(7) y
C9 O1 C8 . . 114.91(18) ?
C9 O1 Co . . 120.08(13) ?
C8 O1 Co . . 119.10(14) ?
C29 O2 C28 . . 113.99(18) ?
C29 O2 Co . . 120.85(14) ?
C28 O2 Co . . 122.57(15) ?
O13 O13 N13 1 . 0(10) ?
O14 O14 N13 1 . 0(10) ?
C7 N1 C1 . . 104.94(19) ?
C7 N1 Co . . 120.31(17) ?
C1 N1 Co . . 134.50(15) ?
C7 N2 C6 . . 106.7(2) ?
C7 N2 C17 . . 125.9(2) ?
C6 N2 C17 . . 127.1(2) ?
C10 N3 C16 . . 105.6(2) ?
C10 N3 Co . . 120.51(16) ?
C16 N3 Co . . 133.02(16) ?
C10 N4 C11 . . 106.8(2) ?
C10 N4 C19 . . 125.9(2) ?
C11 N4 C19 . . 127.0(2) ?
C27 N5 C21 . . 105.0(2) ?
C27 N5 Co . . 116.83(17) ?
C21 N5 Co . . 137.15(16) ?
C27 N6 C26 . . 106.5(2) ?
C27 N6 C37 . . 126.9(2) ?
C26 N6 C37 . . 126.2(2) ?
C30 N7 C36 . . 105.0(2) ?
C30 N7 Co . . 117.67(16) ?
C36 N7 Co . . 136.96(16) ?
C30 N8 C31 . . 106.5(2) ?
C30 N8 C39 . . 129.1(2) ?
C31 N8 C39 . . 124.2(2) ?
O5 N9 O4 . . 123.9(3) ?
O5 N9 C42 . . 118.2(4) ?
O4 N9 C42 . . 117.9(3) ?
O6 N10 O7 . . 123.9(3) ?
O6 N10 C44 . . 118.3(3) ?
O7 N10 C44 . . 117.9(3) ?
O9' N11 O9 . . 39.6(6) ?
O9' N11 O8 . . 79.5(8) ?
O9 N11 O8 . . 113.3(6) ?
O9' N11 O8' . . 123.6(8) ?
O9 N11 O8' . . 105.6(6) ?
O8 N11 O8' . . 84.5(5) ?
O9' N11 C46 . . 119.3(7) ?
O9 N11 C46 . . 117.2(5) ?
O8 N11 C46 . . 115.1(4) ?
O8' N11 C46 . . 116.5(4) ?
O11 N12 O12 . . 123.9(2) ?
O11 N12 C48 . . 118.1(2) ?
O12 N12 C48 . . 118.0(2) ?
O13 N13 O13 1 . 0.0(2) ?
O13 N13 O14 1 1 122.8(2) ?
O13 N13 O14 . 1 122.8(2) ?
O13 N13 O14 1 . 122.8(2) ?
O13 N13 O14 . . 122.8(2) ?
O14 N13 O14 1 . 0.00(19) ?
O13 N13 C50 1 . 118.6(2) ?
O13 N13 C50 . . 118.6(2) ?
O14 N13 C50 1 . 118.6(2) ?
O14 N13 C50 . . 118.6(2) ?
O15 N14 O16 . . 123.0(3) ?
O15 N14 C52 . . 118.2(2) ?
O16 N14 C52 . . 118.7(2) ?
C53 N15 C54 . . 120.6(3) ?
C53 N15 C55 . . 124.2(4) ?
C54 N15 C55 . . 115.0(3) ?
C56 N16 C58 . . 122.2(3) ?
C56 N16 C57 . . 120.8(3) ?
C58 N16 C57 . . 116.8(3) ?
N1 C1 C2 . . 130.4(2) ?
N1 C1 C6 . . 109.3(2) ?
C2 C1 C6 . . 120.3(2) ?
C3 C2 C1 . . 117.4(2) ?
C3 C2 H2A . . 121.3 ?
C1 C2 H2A . . 121.3 ?
C2 C3 C4 . . 122.0(2) ?
C2 C3 H3A . . 119.0 ?
C4 C3 H3A . . 119.0 ?
C5 C4 C3 . . 121.2(3) ?
C5 C4 H4A . . 119.4 ?
C3 C4 H4A . . 119.4 ?
C6 C5 C4 . . 116.6(2) ?
C6 C5 H5A . . 121.7 ?
C4 C5 H5A . . 121.7 ?
C5 C6 N2 . . 131.9(2) ?
C5 C6 C1 . . 122.6(2) ?
N2 C6 C1 . . 105.6(2) ?
N1 C7 N2 . . 113.5(2) ?
N1 C7 C8 . . 122.8(2) ?
N2 C7 C8 . . 123.7(2) ?
O1 C8 C7 . . 104.67(18) ?
O1 C8 H8A . . 110.8 ?
C7 C8 H8A . . 110.8 ?
O1 C8 H8B . . 110.8 ?
C7 C8 H8B . . 110.8 ?
H8A C8 H8B . . 108.9 ?
O1 C9 C10 . . 104.92(19) ?
O1 C9 H9A . . 110.8 ?
C10 C9 H9A . . 110.8 ?
O1 C9 H9B . . 110.8 ?
C10 C9 H9B . . 110.8 ?
H9A C9 H9B . . 108.8 ?
N3 C10 N4 . . 112.9(2) ?
N3 C10 C9 . . 122.2(2) ?
N4 C10 C9 . . 124.8(2) ?
C12 C11 N4 . . 131.8(2) ?
C12 C11 C16 . . 122.3(2) ?
N4 C11 C16 . . 105.9(2) ?
C11 C12 C13 . . 116.0(3) ?
C11 C12 H12A . . 122.0 ?
C13 C12 H12A . . 122.0 ?
C12 C13 C14 . . 122.2(2) ?
C12 C13 H13A . . 118.9 ?
C14 C13 H13A . . 118.9 ?
C15 C14 C13 . . 121.2(2) ?
C15 C14 H14A . . 119.4 ?
C13 C14 H14A . . 119.4 ?
C14 C15 C16 . . 117.4(3) ?
C14 C15 H15A . . 121.3 ?
C16 C15 H15A . . 121.3 ?
C15 C16 N3 . . 130.4(2) ?
C15 C16 C11 . . 120.9(2) ?
N3 C16 C11 . . 108.7(2) ?
N2 C17 C18 . . 112.7(2) ?
N2 C17 H17A . . 109.0 ?
C18 C17 H17A . . 109.0 ?
N2 C17 H17B . . 109.0 ?
C18 C17 H17B . . 109.0 ?
H17A C17 H17B . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N4 C19 C20 . . 111.7(2) ?
N4 C19 H19A . . 109.3 ?
C20 C19 H19A . . 109.3 ?
N4 C19 H19B . . 109.3 ?
C20 C19 H19B . . 109.3 ?
H19A C19 H19B . . 107.9 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N5 C21 C26 . . 109.4(2) ?
N5 C21 C22 . . 130.8(2) ?
C26 C21 C22 . . 119.8(2) ?
C23 C22 C21 . . 117.5(3) ?
C23 C22 H22A . . 121.3 ?
C21 C22 H22A . . 121.3 ?
C22 C23 C24 . . 122.0(3) ?
C22 C23 H23A . . 119.0 ?
C24 C23 H23A . . 119.0 ?
C25 C24 C23 . . 121.4(3) ?
C25 C24 H24A . . 119.3 ?
C23 C24 H24A . . 119.3 ?
C24 C25 C26 . . 116.1(3) ?
C24 C25 H25A . . 121.9 ?
C26 C25 H25A . . 121.9 ?
N6 C26 C25 . . 130.9(2) ?
N6 C26 C21 . . 105.9(2) ?
C25 C26 C21 . . 123.2(2) ?
N5 C27 N6 . . 113.1(2) ?
N5 C27 C28 . . 123.5(2) ?
N6 C27 C28 . . 123.2(2) ?
O2 C28 C27 . . 104.38(19) ?
O2 C28 H28A . . 110.9 ?
C27 C28 H28A . . 110.9 ?
O2 C28 H28B . . 110.9 ?
C27 C28 H28B . . 110.9 ?
H28A C28 H28B . . 108.9 ?
O2 C29 C30 . . 104.42(19) ?
O2 C29 H29A . . 110.9 ?
C30 C29 H29A . . 110.9 ?
O2 C29 H29B . . 110.9 ?
C30 C29 H29B . . 110.9 ?
H29A C29 H29B . . 108.9 ?
N7 C30 N8 . . 113.7(2) ?
N7 C30 C29 . . 122.6(2) ?
N8 C30 C29 . . 123.7(2) ?
C32 C31 N8 . . 131.2(2) ?
C32 C31 C36 . . 122.7(2) ?
N8 C31 C36 . . 106.2(2) ?
C33 C32 C31 . . 116.9(3) ?
C33 C32 H32A . . 121.5 ?
C31 C32 H32A . . 121.5 ?
C32 C33 C34 . . 121.0(3) ?
C32 C33 H33A . . 119.5 ?
C34 C33 H33A . . 119.5 ?
C35 C34 C33 . . 121.9(2) ?
C35 C34 H34A . . 119.0 ?
C33 C34 H34A . . 119.0 ?
C34 C35 C36 . . 117.4(2) ?
C34 C35 H35A . . 121.3 ?
C36 C35 H35A . . 121.3 ?
C35 C36 C31 . . 120.1(2) ?
C35 C36 N7 . . 131.4(2) ?
C31 C36 N7 . . 108.6(2) ?
N6 C37 C38 . . 111.9(2) ?
N6 C37 H37A . . 109.2 ?
C38 C37 H37A . . 109.2 ?
N6 C37 H37B . . 109.2 ?
C38 C37 H37B . . 109.2 ?
H37A C37 H37B . . 107.9 ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
N8 C39 C40 . . 111.6(2) ?
N8 C39 H39A . . 109.3 ?
C40 C39 H39A . . 109.3 ?
N8 C39 H39B . . 109.3 ?
C40 C39 H39B . . 109.3 ?
H39A C39 H39B . . 108.0 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O3 C41 C46 . . 124.5(3) ?
O3 C41 C42 . . 125.1(3) ?
C46 C41 C42 . . 110.4(2) ?
C43 C42 C41 . . 124.9(3) ?
C43 C42 N9 . . 116.5(3) ?
C41 C42 N9 . . 118.5(3) ?
C42 C43 C44 . . 119.5(3) ?
C42 C43 H43A . . 120.2 ?
C44 C43 H43A . . 120.2 ?
C45 C44 C43 . . 120.3(3) ?
C45 C44 N10 . . 119.5(3) ?
C43 C44 N10 . . 120.1(3) ?
C46 C45 C44 . . 119.8(3) ?
C46 C45 H45A . . 120.1 ?
C44 C45 H45A . . 120.1 ?
C45 C46 C41 . . 125.0(3) ?
C45 C46 N11 . . 113.4(3) ?
C41 C46 N11 . . 121.6(3) ?
O10 C47 C48 . . 124.0(2) ?
O10 C47 C52 . . 125.0(3) ?
C48 C47 C52 . . 110.9(2) ?
C49 C48 C47 . . 125.3(2) ?
C49 C48 N12 . . 117.3(2) ?
C47 C48 N12 . . 117.3(2) ?
C48 C49 C50 . . 118.7(3) ?
C48 C49 H49A . . 120.6 ?
C50 C49 H49A . . 120.6 ?
C51 C50 C49 . . 120.9(2) ?
C51 C50 N13 . . 120.1(2) ?
C49 C50 N13 . . 119.0(2) ?
C52 C51 C50 . . 119.4(2) ?
C52 C51 H51A . . 120.3 ?
C50 C51 H51A . . 120.3 ?
C51 C52 N14 . . 117.7(2) ?
C51 C52 C47 . . 124.4(3) ?
N14 C52 C47 . . 117.8(2) ?
O17 C53 N15 . . 127.5(4) ?
O17 C53 H53 . . 116.3 ?
N15 C53 H53 . . 116.3 ?
N15 C54 H54A . . 109.5 ?
N15 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
N15 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
N15 C55 H55A . . 109.5 ?
N15 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
N15 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
O18 C56 N16 . . 126.1(3) ?
O18 C56 H56A . . 117.0 ?
N16 C56 H56A . . 117.0 ?
N16 C57 H57A . . 109.5 ?
N16 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
N16 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
N16 C58 H58A . . 109.5 ?
N16 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
N16 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
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
Co N1 . 2.083(2) y
Co N3 . 2.099(2) y
Co N7 . 2.108(2) y
Co N5 . 2.174(2) y
Co O2 . 2.1961(17) y
Co O1 . 2.2872(16) y
O1 C9 . 1.413(3) ?
O1 C8 . 1.429(3) ?
O2 C29 . 1.419(3) ?
O2 C28 . 1.434(3) ?
O3 C41 . 1.232(4) ?
O4 N9 . 1.230(4) ?
O5 N9 . 1.217(5) ?
O6 N10 . 1.222(4) ?
O7 N10 . 1.237(4) ?
O8 N11 . 1.249(3) ?
O9 N11 . 1.230(3) ?
O8' N11 . 1.271(3) ?
O9' N11 . 1.223(3) ?
O10 C47 . 1.236(3) ?
O11 N12 . 1.225(3) ?
O12 N12 . 1.227(3) ?
O13 O13 1 0.000(5) ?
O13 N13 . 1.234(3) ?
O14 O14 1 0.000(5) ?
O14 N13 . 1.243(3) ?
O15 N14 . 1.223(3) ?
O16 N14 . 1.226(3) ?
O17 C53 . 1.206(4) ?
O18 C56 . 1.216(4) ?
N1 C7 . 1.326(3) ?
N1 C1 . 1.396(3) ?
N2 C7 . 1.348(3) ?
N2 C6 . 1.395(3) ?
N2 C17 . 1.484(3) ?
N3 C10 . 1.323(3) ?
N3 C16 . 1.391(3) ?
N4 C10 . 1.343(3) ?
N4 C11 . 1.391(3) ?
N4 C19 . 1.468(3) ?
N5 C27 . 1.325(3) ?
N5 C21 . 1.389(3) ?
N6 C27 . 1.353(3) ?
N6 C26 . 1.387(3) ?
N6 C37 . 1.472(3) ?
N7 C30 . 1.321(3) ?
N7 C36 . 1.404(3) ?
N8 C30 . 1.346(3) ?
N8 C31 . 1.391(3) ?
N8 C39 . 1.472(3) ?
N9 C42 . 1.455(4) ?
N10 C44 . 1.444(4) ?
N11 C46 . 1.463(4) ?
N12 C48 . 1.456(3) ?
N13 O13 1 1.234(3) ?
N13 O14 1 1.243(3) ?
N13 C50 . 1.432(3) ?
N14 C52 . 1.454(4) ?
N15 C53 . 1.324(5) ?
N15 C54 . 1.405(5) ?
N15 C55 . 1.455(5) ?
N16 C56 . 1.327(4) ?
N16 C58 . 1.450(5) ?
N16 C57 . 1.455(4) ?
C1 C2 . 1.400(4) ?
C1 C6 . 1.400(3) ?
C2 C3 . 1.372(4) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.407(4) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.387(4) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.386(4) ?
C5 H5A . 0.9500 ?
C7 C8 . 1.490(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.498(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C11 C12 . 1.388(4) ?
C11 C16 . 1.396(4) ?
C12 C13 . 1.390(4) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.399(4) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.378(4) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.391(4) ?
C15 H15A . 0.9500 ?
C17 C18 . 1.501(4) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.510(4) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C26 . 1.395(3) ?
C21 C22 . 1.399(4) ?
C22 C23 . 1.376(4) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.402(4) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.384(4) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.389(4) ?
C25 H25A . 0.9500 ?
C27 C28 . 1.485(4) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.493(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C31 C32 . 1.384(4) ?
C31 C36 . 1.399(4) ?
C32 C33 . 1.378(4) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.404(4) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.382(4) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.392(3) ?
C35 H35A . 0.9500 ?
C37 C38 . 1.513(4) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 C40 . 1.507(4) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 C46 . 1.452(4) ?
C41 C42 . 1.452(4) ?
C42 C43 . 1.367(4) ?
C43 C44 . 1.383(4) ?
C43 H43A . 0.9500 ?
C44 C45 . 1.375(4) ?
C45 C46 . 1.366(4) ?
C45 H45A . 0.9500 ?
C47 C48 . 1.453(4) ?
C47 C52 . 1.456(4) ?
C48 C49 . 1.362(4) ?
C49 C50 . 1.393(4) ?
C49 H49A . 0.9500 ?
C50 C51 . 1.388(4) ?
C51 C52 . 1.368(4) ?
C51 H51A . 0.9500 ?
C53 H53 . 0.9500 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
C55 H55A . 0.9800 ?
C55 H55B . 0.9800 ?
C55 H55C . 0.9800 ?
C56 H56A . 0.9500 ?
C57 H57A . 0.9800 ?
C57 H57B . 0.9800 ?
C57 H57C . 0.9800 ?
C58 H58A . 0.9800 ?
C58 H58B . 0.9800 ?
C58 H58C . 0.9800 ?
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
C18 H18B O12 1_556 0.98 2.57 3.342(4) 135.3
C15 H15A O13 1 0.95 2.56 3.191(3) 124.3
C18 H18B O12 1_556 0.98 2.57 3.342(4) 135.3
C28 H28A O17 1_545 0.99 2.38 3.365(4) 173.2
C28 H28B O10 2_655 0.99 2.29 2.994(3) 127.6
C29 H29A O14 1 0.99 2.39 3.331(3) 158.0
C35 H35A O7 1_556 0.95 2.44 3.158(3) 132.5
C53 H53 O9' 1_455 0.95 2.39 3.242(7) 148.4
C56 H56A O3 2_666 0.95 2.46 3.335(4) 153.8
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
N1 Co O1 C9 . . . . -155.93(19) ?
N3 Co O1 C9 . . . . 6.00(17) ?
N7 Co O1 C9 . . . . 105.49(18) ?
N5 Co O1 C9 . . . . -67.64(19) ?
O2 Co O1 C9 . . . . 128.0(3) ?
N1 Co O1 C8 . . . . -4.36(17) ?
N3 Co O1 C8 . . . . 157.56(18) ?
N7 Co O1 C8 . . . . -102.94(17) ?
N5 Co O1 C8 . . . . 83.92(18) ?
O2 Co O1 C8 . . . . -80.5(4) ?
N1 Co O2 C29 . . . . -106.16(18) ?
N3 Co O2 C29 . . . . 84.01(19) ?
N7 Co O2 C29 . . . . -10.14(17) ?
N5 Co O2 C29 . . . . 160.60(19) ?
O1 Co O2 C29 . . . . -33.6(4) ?
N1 Co O2 C28 . . . . 93.21(19) ?
N3 Co O2 C28 . . . . -76.6(2) ?
N7 Co O2 C28 . . . . -170.8(2) ?
N5 Co O2 C28 . . . . -0.04(18) ?
O1 Co O2 C28 . . . . 165.8(3) ?
N3 Co N1 C7 . . . . -28.3(2) ?
N7 Co N1 C7 . . . . 91.11(19) ?
N5 Co N1 C7 . . . . -119.97(18) ?
O2 Co N1 C7 . . . . 166.19(18) ?
O1 Co N1 C7 . . . . -0.91(17) ?
N3 Co N1 C1 . . . . 158.5(2) ?
N7 Co N1 C1 . . . . -82.1(2) ?
N5 Co N1 C1 . . . . 66.8(2) ?
O2 Co N1 C1 . . . . -7.0(2) ?
O1 Co N1 C1 . . . . -174.1(2) ?
N1 Co N3 C10 . . . . 21.8(3) ?
N7 Co N3 C10 . . . . -97.34(19) ?
N5 Co N3 C10 . . . . 117.65(19) ?
O2 Co N3 C10 . . . . -173.70(17) ?
O1 Co N3 C10 . . . . -5.72(18) ?
N1 Co N3 C16 . . . . -146.1(2) ?
N7 Co N3 C16 . . . . 94.8(2) ?
N5 Co N3 C16 . . . . -50.2(2) ?
O2 Co N3 C16 . . . . 18.4(2) ?
O1 Co N3 C16 . . . . -173.6(2) ?
N1 Co N5 C27 . . . . -104.17(18) ?
N3 Co N5 C27 . . . . 115.76(18) ?
N7 Co N5 C27 . . . . 13.8(3) ?
O2 Co N5 C27 . . . . -1.72(17) ?
O1 Co N5 C27 . . . . -178.11(16) ?
N1 Co N5 C21 . . . . 89.3(2) ?
N3 Co N5 C21 . . . . -50.8(2) ?
N7 Co N5 C21 . . . . -152.7(2) ?
O2 Co N5 C21 . . . . -168.3(2) ?
O1 Co N5 C21 . . . . 15.3(3) ?
N1 Co N7 C30 . . . . 109.79(18) ?
N3 Co N7 C30 . . . . -104.75(18) ?
N5 Co N7 C30 . . . . -7.5(3) ?
O2 Co N7 C30 . . . . 7.96(17) ?
O1 Co N7 C30 . . . . -177.14(17) ?
N1 Co N7 C36 . . . . -78.0(2) ?
N3 Co N7 C36 . . . . 67.5(2) ?
N5 Co N7 C36 . . . . 164.7(2) ?
O2 Co N7 C36 . . . . -179.8(2) ?
O1 Co N7 C36 . . . . -4.9(2) ?
O13 O13 N13 O14 1 . . 1 0.00(19) ?
O13 O13 N13 O14 1 . . . 0.00(19) ?
O13 O13 N13 C50 1 . . . 0.00(14) ?
O14 O14 N13 O13 1 . . 1 0.00(10) ?
O14 O14 N13 O13 1 . . . 0.00(10) ?
O14 O14 N13 C50 1 . . . 0.00(15) ?
C7 N1 C1 C2 . . . . 178.0(3) ?
Co N1 C1 C2 . . . . -8.1(4) ?
C7 N1 C1 C6 . . . . -0.5(3) ?
Co N1 C1 C6 . . . . 173.48(17) ?
N1 C1 C2 C3 . . . . 179.9(2) ?
C6 C1 C2 C3 . . . . -1.9(4) ?
C1 C2 C3 C4 . . . . 0.7(4) ?
C2 C3 C4 C5 . . . . 0.6(4) ?
C3 C4 C5 C6 . . . . -0.7(4) ?
C4 C5 C6 N2 . . . . 179.2(3) ?
C4 C5 C6 C1 . . . . -0.5(4) ?
C7 N2 C6 C5 . . . . 179.6(3) ?
C17 N2 C6 C5 . . . . -6.3(4) ?
C7 N2 C6 C1 . . . . -0.6(3) ?
C17 N2 C6 C1 . . . . 173.5(2) ?
N1 C1 C6 C5 . . . . -179.5(2) ?
C2 C1 C6 C5 . . . . 1.9(4) ?
N1 C1 C6 N2 . . . . 0.7(3) ?
C2 C1 C6 N2 . . . . -177.9(2) ?
C1 N1 C7 N2 . . . . 0.0(3) ?
Co N1 C7 N2 . . . . -174.95(16) ?
C1 N1 C7 C8 . . . . -178.9(2) ?
Co N1 C7 C8 . . . . 6.1(3) ?
C6 N2 C7 N1 . . . . 0.4(3) ?
C17 N2 C7 N1 . . . . -173.8(2) ?
C6 N2 C7 C8 . . . . 179.3(2) ?
C17 N2 C7 C8 . . . . 5.1(4) ?
C9 O1 C8 C7 . . . . 160.6(2) ?
Co O1 C8 C7 . . . . 7.6(2) ?
N1 C7 C8 O1 . . . . -8.8(3) ?
N2 C7 C8 O1 . . . . 172.4(2) ?
C8 O1 C9 C10 . . . . -157.7(2) ?
Co O1 C9 C10 . . . . -5.0(2) ?
C16 N3 C10 N4 . . . . -1.1(3) ?
Co N3 C10 N4 . . . . -171.93(16) ?
C16 N3 C10 C9 . . . . 176.2(2) ?
Co N3 C10 C9 . . . . 5.4(3) ?
C11 N4 C10 N3 . . . . 1.3(3) ?
C19 N4 C10 N3 . . . . 175.7(2) ?
C11 N4 C10 C9 . . . . -176.0(2) ?
C19 N4 C10 C9 . . . . -1.5(4) ?
O1 C9 C10 N3 . . . . 0.0(3) ?
O1 C9 C10 N4 . . . . 177.0(2) ?
C10 N4 C11 C12 . . . . 178.7(3) ?
C19 N4 C11 C12 . . . . 4.3(4) ?
C10 N4 C11 C16 . . . . -0.9(3) ?
C19 N4 C11 C16 . . . . -175.3(2) ?
N4 C11 C12 C13 . . . . -179.5(3) ?
C16 C11 C12 C13 . . . . 0.1(4) ?
C11 C12 C13 C14 . . . . -0.2(4) ?
C12 C13 C14 C15 . . . . 0.1(5) ?
C13 C14 C15 C16 . . . . 0.3(4) ?
C14 C15 C16 N3 . . . . 179.1(3) ?
C14 C15 C16 C11 . . . . -0.5(4) ?
C10 N3 C16 C15 . . . . -179.2(3) ?
Co N3 C16 C15 . . . . -10.0(4) ?
C10 N3 C16 C11 . . . . 0.5(3) ?
Co N3 C16 C11 . . . . 169.68(17) ?
C12 C11 C16 C15 . . . . 0.3(4) ?
N4 C11 C16 C15 . . . . 180.0(2) ?
C12 C11 C16 N3 . . . . -179.4(2) ?
N4 C11 C16 N3 . . . . 0.2(3) ?
C7 N2 C17 C18 . . . . -110.1(3) ?
C6 N2 C17 C18 . . . . 76.9(3) ?
C10 N4 C19 C20 . . . . -86.1(3) ?
C11 N4 C19 C20 . . . . 87.2(3) ?
C27 N5 C21 C26 . . . . 1.1(3) ?
Co N5 C21 C26 . . . . 168.72(18) ?
C27 N5 C21 C22 . . . . -178.8(3) ?
Co N5 C21 C22 . . . . -11.2(4) ?
N5 C21 C22 C23 . . . . -179.5(3) ?
C26 C21 C22 C23 . . . . 0.6(4) ?
C21 C22 C23 C24 . . . . -0.6(4) ?
C22 C23 C24 C25 . . . . 0.0(5) ?
C23 C24 C25 C26 . . . . 0.4(4) ?
C27 N6 C26 C25 . . . . 179.1(3) ?
C37 N6 C26 C25 . . . . 5.1(5) ?
C27 N6 C26 C21 . . . . -0.6(3) ?
C37 N6 C26 C21 . . . . -174.5(2) ?
C24 C25 C26 N6 . . . . 179.9(3) ?
C24 C25 C26 C21 . . . . -0.4(4) ?
N5 C21 C26 N6 . . . . -0.3(3) ?
C22 C21 C26 N6 . . . . 179.6(2) ?
N5 C21 C26 C25 . . . . 180.0(2) ?
C22 C21 C26 C25 . . . . -0.1(4) ?
C21 N5 C27 N6 . . . . -1.6(3) ?
Co N5 C27 N6 . . . . -172.15(16) ?
C21 N5 C27 C28 . . . . 174.0(2) ?
Co N5 C27 C28 . . . . 3.5(3) ?
C26 N6 C27 N5 . . . . 1.4(3) ?
C37 N6 C27 N5 . . . . 175.3(2) ?
C26 N6 C27 C28 . . . . -174.2(2) ?
C37 N6 C27 C28 . . . . -0.3(4) ?
C29 O2 C28 C27 . . . . -160.4(2) ?
Co O2 C28 C27 . . . . 1.5(3) ?
N5 C27 C28 O2 . . . . -3.2(3) ?
N6 C27 C28 O2 . . . . 172.0(2) ?
C28 O2 C29 C30 . . . . 171.8(2) ?
Co O2 C29 C30 . . . . 9.6(3) ?
C36 N7 C30 N8 . . . . -0.1(3) ?
Co N7 C30 N8 . . . . 174.38(16) ?
C36 N7 C30 C29 . . . . 179.7(2) ?
Co N7 C30 C29 . . . . -5.9(3) ?
C31 N8 C30 N7 . . . . -0.6(3) ?
C39 N8 C30 N7 . . . . -175.7(2) ?
C31 N8 C30 C29 . . . . 179.6(2) ?
C39 N8 C30 C29 . . . . 4.5(4) ?
O2 C29 C30 N7 . . . . -2.4(3) ?
O2 C29 C30 N8 . . . . 177.3(2) ?
C30 N8 C31 C32 . . . . -179.7(3) ?
C39 N8 C31 C32 . . . . -4.2(4) ?
C30 N8 C31 C36 . . . . 1.1(3) ?
C39 N8 C31 C36 . . . . 176.5(2) ?
N8 C31 C32 C33 . . . . -178.2(3) ?
C36 C31 C32 C33 . . . . 0.9(4) ?
C31 C32 C33 C34 . . . . 0.1(4) ?
C32 C33 C34 C35 . . . . -0.1(4) ?
C33 C34 C35 C36 . . . . -0.8(4) ?
C34 C35 C36 C31 . . . . 1.7(4) ?
C34 C35 C36 N7 . . . . -179.9(3) ?
C32 C31 C36 C35 . . . . -1.9(4) ?
N8 C31 C36 C35 . . . . 177.5(2) ?
C32 C31 C36 N7 . . . . 179.5(2) ?
N8 C31 C36 N7 . . . . -1.2(3) ?
C30 N7 C36 C35 . . . . -177.6(3) ?
Co N7 C36 C35 . . . . 9.5(4) ?
C30 N7 C36 C31 . . . . 0.8(3) ?
Co N7 C36 C31 . . . . -172.02(18) ?
C27 N6 C37 C38 . . . . -95.6(3) ?
C26 N6 C37 C38 . . . . 77.1(3) ?
C30 N8 C39 C40 . . . . 101.1(3) ?
C31 N8 C39 C40 . . . . -73.2(3) ?
O3 C41 C42 C43 . . . . 175.2(3) ?
C46 C41 C42 C43 . . . . -1.8(4) ?
O3 C41 C42 N9 . . . . -1.4(5) ?
C46 C41 C42 N9 . . . . -178.4(3) ?
O5 N9 C42 C43 . . . . 142.6(3) ?
O4 N9 C42 C43 . . . . -37.0(4) ?
O5 N9 C42 C41 . . . . -40.5(4) ?
O4 N9 C42 C41 . . . . 139.9(3) ?
C41 C42 C43 C44 . . . . 3.3(4) ?
N9 C42 C43 C44 . . . . 180.0(3) ?
C42 C43 C44 C45 . . . . -2.9(4) ?
C42 C43 C44 N10 . . . . -178.8(2) ?
O6 N10 C44 C45 . . . . 179.9(3) ?
O7 N10 C44 C45 . . . . -0.9(4) ?
O6 N10 C44 C43 . . . . -4.2(4) ?
O7 N10 C44 C43 . . . . 175.0(2) ?
C43 C44 C45 C46 . . . . 1.1(4) ?
N10 C44 C45 C46 . . . . 177.0(3) ?
C44 C45 C46 C41 . . . . 0.4(5) ?
C44 C45 C46 N11 . . . . -176.1(3) ?
O3 C41 C46 C45 . . . . -177.1(3) ?
C42 C41 C46 C45 . . . . -0.1(4) ?
O3 C41 C46 N11 . . . . -0.9(5) ?
C42 C41 C46 N11 . . . . 176.1(3) ?
O9' N11 C46 C45 . . . . -150.0(9) ?
O9 N11 C46 C45 . . . . 164.8(6) ?
O8 N11 C46 C45 . . . . -58.3(6) ?
O8' N11 C46 C45 . . . . 38.4(5) ?
O9' N11 C46 C41 . . . . 33.4(10) ?
O9 N11 C46 C41 . . . . -11.7(7) ?
O8 N11 C46 C41 . . . . 125.2(5) ?
O8' N11 C46 C41 . . . . -138.2(5) ?
O10 C47 C48 C49 . . . . 169.2(3) ?
C52 C47 C48 C49 . . . . -6.8(4) ?
O10 C47 C48 N12 . . . . -7.7(4) ?
C52 C47 C48 N12 . . . . 176.3(2) ?
O11 N12 C48 C49 . . . . 140.6(3) ?
O12 N12 C48 C49 . . . . -39.2(4) ?
O11 N12 C48 C47 . . . . -42.2(4) ?
O12 N12 C48 C47 . . . . 138.0(3) ?
C47 C48 C49 C50 . . . . 4.0(4) ?
N12 C48 C49 C50 . . . . -179.1(2) ?
C48 C49 C50 C51 . . . . 0.0(4) ?
C48 C49 C50 N13 . . . . 179.5(2) ?
O13 N13 C50 C51 1 . . . -178.5(3) ?
O13 N13 C50 C51 . . . . -178.5(3) ?
O14 N13 C50 C51 1 . . . 0.6(4) ?
O14 N13 C50 C51 . . . . 0.6(4) ?
O13 N13 C50 C49 1 . . . 1.9(4) ?
O13 N13 C50 C49 . . . . 1.9(4) ?
O14 N13 C50 C49 1 . . . -178.9(2) ?
O14 N13 C50 C49 . . . . -178.9(2) ?
C49 C50 C51 C52 . . . . -0.3(4) ?
N13 C50 C51 C52 . . . . -179.8(3) ?
C50 C51 C52 N14 . . . . -179.9(3) ?
C50 C51 C52 C47 . . . . -3.3(4) ?
O15 N14 C52 C51 . . . . 33.4(4) ?
O16 N14 C52 C51 . . . . -145.2(3) ?
O15 N14 C52 C47 . . . . -143.4(3) ?
O16 N14 C52 C47 . . . . 38.0(4) ?
O10 C47 C52 C51 . . . . -169.6(3) ?
C48 C47 C52 C51 . . . . 6.4(4) ?
O10 C47 C52 N14 . . . . 7.0(4) ?
C48 C47 C52 N14 . . . . -177.0(2) ?
C54 N15 C53 O17 . . . . -1.8(9) ?
C55 N15 C53 O17 . . . . -176.0(7) ?
C58 N16 C56 O18 . . . . -176.6(4) ?
C57 N16 C56 O18 . . . . -1.4(5) ?
