#------------------------------------------------------------------------------
#$Date: 2020-11-12 07:12:31 +0200 (Thu, 12 Nov 2020) $
#$Revision: 259105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108687.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_2108687
loop_
_publ_author_name
'Zhang, Xiaoyu'
'Yang, Qinglin'
'Yun, Meng'
'Si, Changdai'
'An, Ning'
'Jia, Meimei'
'Liu, Jiacheng'
'Dong, Xiuyan'
_publ_section_title
;
 Seven new metal--organic frameworks assembled from semi-rigid
 polycarboxylate and auxiliary N-donor ligands: syntheses, structures and
 properties
;
_journal_coeditor_code           RM5037SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620012834
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Co4 (C16 H6 O9)2 (C16 H12 N2)4], 2C16 H12 N2'
_chemical_formula_moiety         'C96 H60 Co4 N8 O18, 2(C16 H12 N2)'
_chemical_formula_sum            'C128 H85 Co4 N12 O18'
_chemical_formula_weight         2314.79
_chemical_name_systematic
;Poly[[tetrakis[μ-1,4-bis(pyridin-4-yl)benzene]bis[μ₅-3-(3,5-dicarboxylatophenoxy)phthalato]tetracobalt(II)] 
bis[1,4-bis(pyridin-4-yl)benzene]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.255(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.055(9)
_cell_length_b                   23.792(6)
_cell_length_c                   16.540(4)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.16
_cell_volume                     12187(6)
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2018 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50457
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.079
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4756
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1447
_refine_ls_number_reflns         21028
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11440
_reflns_number_total             21028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5037sup1.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108687
_publcif_datablock.id            {ad27b25f-38ac-40e5-82aa-abc7b9d99d66}
_shelx_shelxl_version_number     2018/3
_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   0.859
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2867(2) 0.6826(3) 0.8688(4) 0.0209(15) Uani 1 1 d . . . . .
C2 C 0.2902(2) 0.6527(3) 0.7890(4) 0.0212(15) Uani 1 1 d . . . . .
C3 C 0.2865(2) 0.6833(3) 0.7160(4) 0.0254(16) Uani 1 1 d . . . . .
H3 H 0.281353 0.721729 0.717179 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2905(2) 0.6571(3) 0.6435(4) 0.0246(16) Uani 1 1 d . . . . .
C5 C 0.2972(2) 0.6001(3) 0.6410(4) 0.0290(17) Uani 1 1 d . . . . .
H5 H 0.299233 0.582098 0.591525 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3009(2) 0.5696(3) 0.7118(4) 0.0281(17) Uani 1 1 d . . . . .
C7 C 0.2972(2) 0.5954(3) 0.7849(5) 0.0302(17) Uani 1 1 d . . . . .
H7 H 0.299401 0.574208 0.832230 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3121(3) 0.4786(3) 0.7712(4) 0.0270(17) Uani 1 1 d . . . . .
C9 C 0.3509(3) 0.4757(4) 0.8164(5) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.374211 0.497417 0.802898 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3548(3) 0.4397(4) 0.8826(5) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.380769 0.437865 0.914320 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3205(3) 0.4066(3) 0.9018(5) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.323650 0.382480 0.946097 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2804(2) 0.4089(3) 0.8547(4) 0.0283(17) Uani 1 1 d . . . . .
C13 C 0.2762(2) 0.4442(3) 0.7869(4) 0.0255(16) Uani 1 1 d . . . . .
C14 C 0.2349(3) 0.4504(3) 0.7330(4) 0.0296(17) Uani 1 1 d . . . . .
C15 C 0.2087(3) 0.9827(3) 0.8290(5) 0.0345(19) Uani 1 1 d . . . . .
C16 C 0.1656(3) 0.9818(3) 0.7949(6) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.145305 1.005904 0.814627 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1537(3) 0.9461(3) 0.7340(5) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.125137 0.945006 0.712614 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1844(3) 0.9110(4) 0.7031(5) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.176679 0.888227 0.658689 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2266(2) 0.9095(3) 0.7380(5) 0.0288(17) Uani 1 1 d . . . . .
C20 C 0.2388(2) 0.9469(3) 0.8024(5) 0.0290(17) Uani 1 1 d . . . . .
C21 C 0.2843(3) 0.9500(4) 0.8415(5) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.2580(2) 0.8675(3) 0.7059(5) 0.0283(17) Uani 1 1 d . . . . .
C23 C 0.2200(2) 1.0734(3) 0.8842(5) 0.0319(18) Uani 1 1 d . . . . .
C24 C 0.2156(2) 0.3000(3) 0.5185(4) 0.0276(17) Uani 1 1 d . . . . .
C25 C 0.2177(3) 0.3353(3) 0.4440(4) 0.0312(18) Uani 1 1 d . . . . .
C26 C 0.2174(2) 0.3115(3) 0.3691(4) 0.0239(16) Uani 1 1 d . . . . .
H26 H 0.215332 0.272668 0.363871 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2201(2) 0.3443(3) 0.3012(4) 0.0241(16) Uani 1 1 d . . . . .
C28 C 0.2202(2) 0.4016(3) 0.3073(4) 0.0289(17) Uani 1 1 d . . . . .
H28 H 0.220446 0.423852 0.261035 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2208(3) 0.3941(3) 0.4526(5) 0.0318(18) Uani 1 1 d . . . . .
H29 H 0.223295 0.410473 0.503787 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1322(3) 0.1371(4) 0.5924(5) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.146528 0.127692 0.641905 0.050 Uiso 1 1 calc R U . . .
C31 C 0.0881(3) 0.1361(4) 0.5866(6) 0.055(3) Uani 1 1 d . . . . .
H31 H 0.073201 0.126222 0.631231 0.066 Uiso 1 1 calc R U . . .
C32 C 0.0657(3) 0.1498(3) 0.5139(5) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.0902(3) 0.1621(4) 0.4490(6) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.076573 0.169691 0.398176 0.064 Uiso 1 1 calc R U . . .
C34 C 0.1342(3) 0.1629(4) 0.4602(6) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.149795 0.172161 0.416220 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0169(3) 0.1531(4) 0.5065(6) 0.047(2) Uani 1 1 d . . . . .
C36 C -0.0064(3) 0.1386(4) 0.5721(6) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.007959 0.125069 0.619453 0.066 Uiso 1 1 calc R U . . .
C37 C -0.0511(3) 0.1443(5) 0.5671(7) 0.063(3) Uani 1 1 d . . . . .
H37 H -0.066190 0.133150 0.610940 0.076 Uiso 1 1 calc R U . . .
C38 C -0.0737(3) 0.1659(4) 0.4995(6) 0.049(2) Uani 1 1 d . . . . .
C39 C -0.0511(3) 0.1769(5) 0.4326(6) 0.067(3) Uani 1 1 d . . . . .
H39 H -0.065652 0.187447 0.383815 0.080 Uiso 1 1 calc R U . . .
C40 C -0.0062(3) 0.1721(5) 0.4385(7) 0.066(3) Uani 1 1 d . . . . .
H40 H 0.008698 0.182403 0.394006 0.080 Uiso 1 1 calc R U . . .
C41 C -0.1214(3) 0.1746(4) 0.4977(6) 0.045(2) Uani 1 1 d . . . . .
C42 C -0.1465(3) 0.1438(4) 0.5469(6) 0.056(3) Uani 1 1 d . . . . .
H42 H -0.134006 0.117731 0.583438 0.067 Uiso 1 1 calc R U . . .
C43 C -0.1420(3) 0.2128(4) 0.4475(6) 0.059(3) Uani 1 1 d . . . . .
H43 H -0.126219 0.235242 0.414411 0.070 Uiso 1 1 calc R U . . .
C44 C 0.2209(2) 0.1840(3) 0.7191(4) 0.0241(16) Uani 1 1 d . . . . .
C45 C 0.2446(2) 0.1299(3) 0.3807(4) 0.0258(16) Uani 1 1 d . . . . .
C46 C 0.3165(3) 0.1752(4) 0.6150(6) 0.052(2) Uani 1 1 d . . . . .
H46 H 0.305580 0.149438 0.650577 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3609(3) 0.1870(5) 0.6215(6) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.378688 0.167553 0.659648 0.072 Uiso 1 1 calc R U . . .
C48 C 0.3788(3) 0.2257(4) 0.5744(6) 0.048(2) Uani 1 1 d . . . . .
C49 C 0.3498(3) 0.2507(4) 0.5163(6) 0.050(2) Uani 1 1 d . . . . .
H49 H 0.359629 0.277263 0.480797 0.060 Uiso 1 1 calc R U . . .
C50 C 0.3068(3) 0.2361(4) 0.5116(5) 0.046(2) Uani 1 1 d . . . . .
H50 H 0.288430 0.253028 0.471805 0.056 Uiso 1 1 calc R U . . .
C51 C 0.4250(3) 0.2409(5) 0.5825(6) 0.053(3) Uani 1 1 d . . . . .
C52 C 0.4565(3) 0.2041(5) 0.6188(9) 0.093(5) Uani 1 1 d . . . . .
H52 H 0.448323 0.169063 0.637461 0.112 Uiso 1 1 calc R U . . .
C53 C 0.3127(3) 0.2783(4) 0.7729(5) 0.043(2) Uani 1 1 d . . . . .
H53 H 0.296021 0.251771 0.797764 0.051 Uiso 1 1 calc R U . . .
C54 C 0.3564(3) 0.2796(4) 0.7933(6) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.368133 0.253673 0.830827 0.063 Uiso 1 1 calc R U . . .
C55 C 0.3832(2) 0.3176(4) 0.7604(5) 0.040(2) Uani 1 1 d . . . . .
C56 C 0.3639(3) 0.3513(4) 0.6990(5) 0.042(2) Uani 1 1 d . . . . .
H56 H 0.380484 0.375551 0.669947 0.051 Uiso 1 1 calc R U . . .
C57 C 0.3189(3) 0.3478(4) 0.6818(5) 0.041(2) Uani 1 1 d . . . . .
H57 H 0.306384 0.371218 0.641582 0.049 Uiso 1 1 calc R U . . .
C58 C 0.4297(3) 0.3231(5) 0.7869(7) 0.062(3) Uani 1 1 d . . . . .
C59 C 0.4537(4) 0.3680(7) 0.7720(10) 0.116(6) Uani 1 1 d . . . . .
H59 H 0.440556 0.397945 0.743655 0.139 Uiso 1 1 calc R U . . .
C60 C 0.4971(4) 0.3720(6) 0.7966(10) 0.100(5) Uani 1 1 d . . . . .
H60 H 0.512508 0.403644 0.782962 0.120 Uiso 1 1 calc R U . . .
C61 C 0.5173(3) 0.3307(6) 0.8400(7) 0.074(3) Uani 1 1 d . . . . .
C62 C 0.4946(4) 0.2803(6) 0.8493(9) 0.098 Uani 1 1 d . U . . .
H62 H 0.508539 0.249525 0.873989 0.117 Uiso 1 1 calc R U . . .
C63 C 0.4500(5) 0.2763(7) 0.8208(9) 0.108 Uani 1 1 d . U . . .
H63 H 0.435039 0.242686 0.825014 0.130 Uiso 1 1 calc R U . . .
C64 C 0.1304(3) 0.2899(3) 0.6499(6) 0.042(2) Uani 1 1 d . . . . .
H64 H 0.144972 0.261822 0.623936 0.050 Uiso 1 1 calc R U . . .
C65 C 0.0864(3) 0.2918(4) 0.6363(6) 0.053(3) Uani 1 1 d . . . . .
H65 H 0.072096 0.267033 0.600032 0.063 Uiso 1 1 calc R U . . .
C66 C 0.0633(3) 0.3313(4) 0.6774(5) 0.040(2) Uani 1 1 d . . . . .
C67 C 0.0870(3) 0.3690(4) 0.7248(6) 0.050(2) Uani 1 1 d . . . . .
H67 H 0.072902 0.397216 0.751341 0.060 Uiso 1 1 calc R U . . .
C68 C 0.1315(3) 0.3658(4) 0.7341(5) 0.041(2) Uani 1 1 d . . . . .
H68 H 0.146485 0.392384 0.766403 0.050 Uiso 1 1 calc R U . . .
C69 C 0.0149(3) 0.3324(4) 0.6679(6) 0.045(2) Uani 1 1 d . . . . .
C70 C -0.0084(3) 0.3825(4) 0.6604(6) 0.051(3) Uani 1 1 d . . . . .
H70 H 0.006004 0.416824 0.662696 0.062 Uiso 1 1 calc R U . . .
C71 C -0.0541(3) 0.3811(4) 0.6491(7) 0.054(3) Uani 1 1 d . . . . .
H71 H -0.069391 0.414717 0.645402 0.065 Uiso 1 1 calc R U . . .
C72 C -0.0081(3) 0.2818(4) 0.6625(9) 0.081(4) Uani 1 1 d . . . . .
H72 H 0.006379 0.247600 0.666269 0.098 Uiso 1 1 calc R U . . .
C73 C 0.1874(3) 0.7184(4) 1.0544(6) 0.055(3) Uani 1 1 d . . . . .
H73 H 0.200704 0.744962 1.089113 0.066 Uiso 1 1 calc R U . . .
C74 C 0.1915(3) 0.6525(4) 0.9595(5) 0.043(2) Uani 1 1 d . . . . .
H74 H 0.208054 0.631716 0.925698 0.051 Uiso 1 1 calc R U . . .
C75 C 0.3758(3) 0.7021(6) 1.0454(7) 0.078(3) Uani 1 1 d . U . . .
H75 H 0.365840 0.726807 1.004617 0.094 Uiso 1 1 calc R U . . .
C76 C 0.4203(4) 0.7018(6) 1.0717(8) 0.090(4) Uani 1 1 d . U . . .
H76 H 0.438926 0.726577 1.048213 0.108 Uiso 1 1 calc R U . . .
C77 C 0.4363(3) 0.6662(5) 1.1300(6) 0.062(3) Uani 1 1 d . . . . .
C78 C 0.4065(3) 0.6314(5) 1.1634(7) 0.062(3) Uani 1 1 d . . . . .
H78 H 0.415634 0.606315 1.204239 0.074 Uiso 1 1 calc R U . . .
C79 C 0.3630(3) 0.6337(5) 1.1366(6) 0.058(3) Uani 1 1 d . . . . .
H79 H 0.343907 0.610297 1.161186 0.069 Uiso 1 1 calc R U . . .
C80 C 0.1931(2) 0.8606(3) 0.9236(5) 0.0332(18) Uani 1 1 d . . . . .
H80 H 0.209073 0.884967 0.958019 0.040 Uiso 1 1 calc R U . . .
C81 C 0.1490(3) 0.8654(4) 0.9178(5) 0.041(2) Uani 1 1 d . . . . .
H81 H 0.135720 0.892802 0.947302 0.049 Uiso 1 1 calc R U . . .
C82 C 0.1243(2) 0.8292(4) 0.8678(5) 0.040(2) Uani 1 1 d . . . . .
C83 C 0.1470(3) 0.7894(4) 0.8263(6) 0.047(2) Uani 1 1 d . . . . .
H83 H 0.132093 0.763881 0.791983 0.056 Uiso 1 1 calc R U . . .
C84 C 0.1913(3) 0.7875(3) 0.8358(6) 0.042(2) Uani 1 1 d . . . . .
H84 H 0.205554 0.760022 0.808109 0.051 Uiso 1 1 calc R U . . .
C85 C 0.0758(3) 0.8320(3) 0.8562(5) 0.039(2) Uani 1 1 d . . . . .
C86 C 0.0532(3) 0.7837(4) 0.8486(8) 0.078(4) Uani 1 1 d . . . . .
H86 H 0.068325 0.749895 0.850917 0.093 Uiso 1 1 calc R U . . .
C87 C 0.3696(3) 0.7761(4) 0.8216(5) 0.046(2) Uani 1 1 d . . . . .
H87 H 0.351782 0.758814 0.781237 0.056 Uiso 1 1 calc R U . . .
C88 C 0.4135(3) 0.7643(5) 0.8261(6) 0.059(3) Uani 1 1 d . . . . .
H88 H 0.424531 0.740870 0.787548 0.070 Uiso 1 1 calc R U . . .
C89 C 0.4407(3) 0.7866(4) 0.8860(6) 0.047(2) Uani 1 1 d . . . . .
C90 C 0.4236(3) 0.8243(5) 0.9389(7) 0.063(3) Uani 1 1 d . . . . .
H90 H 0.441082 0.841887 0.979331 0.075 Uiso 1 1 calc R U . . .
C91 C 0.3793(3) 0.8353(4) 0.9298(6) 0.056(3) Uani 1 1 d . . . . .
H91 H 0.368299 0.860976 0.965271 0.067 Uiso 1 1 calc R U . . .
C92 C 0.4871(3) 0.7700(4) 0.8971(6) 0.052(2) Uani 1 1 d . . . . .
C93 C 0.5179(3) 0.8080(5) 0.9295(8) 0.068(3) Uani 1 1 d . . . . .
H93 H 0.509246 0.843686 0.944631 0.082 Uiso 1 1 calc R U . . .
C94 C 0.5610(3) 0.7938(5) 0.9394(8) 0.078(4) Uani 1 1 d . . . . .
H94 H 0.580976 0.819884 0.961003 0.094 Uiso 1 1 calc R U . . .
C95 C 0.5006(3) 0.7201(6) 0.8732(9) 0.094(5) Uani 1 1 d . . . . .
H95 H 0.480352 0.694874 0.850097 0.112 Uiso 1 1 calc R U . . .
C96 C 0.0972(5) 0.6649(6) 0.6769(10) 0.094(5) Uani 1 1 d . . . . .
H96 H 0.075256 0.690594 0.683766 0.113 Uiso 1 1 calc R U . . .
C97 C 0.0877(4) 0.6181(5) 0.6350(8) 0.070(3) Uani 1 1 d . . . . .
H97 H 0.059408 0.612744 0.613857 0.084 Uiso 1 1 calc R U . . .
C98 C 0.1173(3) 0.5779(4) 0.6218(6) 0.052(2) Uani 1 1 d . . . . .
C99 C 0.1602(4) 0.5910(5) 0.6546(7) 0.067(3) Uani 1 1 d . . . . .
H99 H 0.182648 0.565922 0.648101 0.080 Uiso 1 1 calc R U . . .
C100 C 0.1679(5) 0.6398(6) 0.6949(10) 0.109(5) Uani 1 1 d . . . . .
H100 H 0.196082 0.648363 0.713696 0.131 Uiso 1 1 calc R U . . .
C101 C 0.1064(3) 0.5256(4) 0.5746(6) 0.051(2) Uani 1 1 d . . . . .
C102 C 0.0691(4) 0.5234(5) 0.5239(7) 0.072(3) Uani 1 1 d . . . . .
H102 H 0.051168 0.554702 0.518335 0.087 Uiso 1 1 calc R U . . .
C103 C 0.0581(3) 0.4742(5) 0.4807(7) 0.069(3) Uani 1 1 d . . . . .
H103 H 0.032022 0.472232 0.449530 0.083 Uiso 1 1 calc R U . . .
C104 C 0.0861(3) 0.4277(4) 0.4840(6) 0.057(3) Uani 1 1 d . . . . .
C105 C 0.1239(3) 0.4307(5) 0.5348(6) 0.058(3) Uani 1 1 d . . . . .
H105 H 0.142958 0.400477 0.538280 0.069 Uiso 1 1 calc R U . . .
C106 C 0.1332(3) 0.4788(4) 0.5799(6) 0.053(2) Uani 1 1 d . . . . .
H106 H 0.158004 0.479731 0.614946 0.064 Uiso 1 1 calc R U . . .
C107 C 0.0752(3) 0.3785(4) 0.4331(7) 0.062(3) Uani 1 1 d . . . . .
C108 C 0.0334(4) 0.3536(6) 0.4314(11) 0.106(5) Uani 1 1 d . . . . .
H108 H 0.012070 0.368134 0.462059 0.128 Uiso 1 1 calc R U . . .
C109 C 0.0258(4) 0.3076(6) 0.3833(12) 0.117(6) Uani 1 1 d . . . . .
H109 H -0.001390 0.291174 0.382907 0.140 Uiso 1 1 calc R U . . .
C110 C 0.0930(5) 0.3072(7) 0.3399(10) 0.116(6) Uani 1 1 d . . . . .
H110 H 0.113801 0.291417 0.309192 0.140 Uiso 1 1 calc R U . . .
C111 C 0.1039(4) 0.3523(5) 0.3856(8) 0.082(4) Uani 1 1 d . . . . .
H111 H 0.131775 0.366413 0.385267 0.098 Uiso 1 1 calc R U . . .
C112 C -0.0064(6) 0.9658(7) 0.2483(10) 0.110(5) Uani 1 1 d . . . . .
H112 H -0.012536 0.944173 0.202033 0.132 Uiso 1 1 calc R U . . .
C113 C 0.0360(5) 0.9659(6) 0.2802(7) 0.084(4) Uani 1 1 d . . . . .
H113 H 0.057000 0.945653 0.255467 0.101 Uiso 1 1 calc R U . . .
C114 C 0.0468(4) 0.9976(5) 0.3517(7) 0.071(3) Uani 1 1 d . . . . .
C115 C 0.0127(5) 1.0254(6) 0.3825(8) 0.089(4) Uani 1 1 d . . . . .
H115 H 0.016964 1.046351 0.429905 0.107 Uiso 1 1 calc R U . . .
C116 C -0.0294(5) 1.0217(6) 0.3410(10) 0.094(4) Uani 1 1 d . . . . .
H116 H -0.051658 1.041723 0.362429 0.113 Uiso 1 1 calc R U . . .
C117 C 0.0910(4) 0.9991(4) 0.3946(6) 0.064(3) Uani 1 1 d . . . . .
C118 C 0.1275(4) 0.9979(4) 0.3494(6) 0.067(3) Uani 1 1 d . . . . .
H118 H 0.124207 0.996999 0.293079 0.080 Uiso 1 1 calc R U . . .
C119 C 0.1692(4) 0.9980(4) 0.3892(6) 0.063(3) Uani 1 1 d . . . . .
H119 H 0.193049 0.996472 0.358445 0.076 Uiso 1 1 calc R U . . .
C120 C 0.1757(3) 1.0002(4) 0.4735(6) 0.051(3) Uani 1 1 d . . . . .
C121 C 0.1376(4) 1.0023(4) 0.5150(6) 0.061(3) Uani 1 1 d . . . . .
H121 H 0.140289 1.003850 0.571306 0.073 Uiso 1 1 calc R U . . .
C122 C 0.0973(4) 1.0022(4) 0.4770(6) 0.058(3) Uani 1 1 d . . . . .
H122 H 0.073490 1.004214 0.507765 0.070 Uiso 1 1 calc R U . . .
C123 C 0.2186(4) 1.0000(4) 0.5130(6) 0.056(3) Uani 1 1 d . . . . .
C124 C 0.2279(4) 1.0221(4) 0.5892(6) 0.057(3) Uani 1 1 d . . . . .
H124 H 0.205846 1.037149 0.617551 0.068 Uiso 1 1 calc R U . . .
C125 C 0.2689(4) 1.0223(4) 0.6232(7) 0.063(3) Uani 1 1 d . . . . .
H125 H 0.273634 1.038429 0.674291 0.075 Uiso 1 1 calc R U . . .
C126 C 0.2941(4) 0.9764(4) 0.5143(7) 0.064(3) Uani 1 1 d . . . . .
H126 H 0.316307 0.959355 0.488521 0.077 Uiso 1 1 calc R U . . .
C127 C 0.2539(4) 0.9759(4) 0.4768(7) 0.061(3) Uani 1 1 d . . . . .
H127 H 0.249410 0.959243 0.425930 0.074 Uiso 1 1 calc R U . . .
C128 C 0.2882(2) 0.8076(3) 1.0686(5) 0.0239(16) Uani 1 1 d . . . . .
Co1 Co 0.28072(3) 0.67898(4) 1.04253(6) 0.0269(3) Uani 1 1 d . . . . .
Co2 Co 0.22418(3) 0.32340(4) 0.70777(6) 0.0251(2) Uani 1 1 d . . . . .
Co3 Co 0.28385(3) 0.82297(4) 0.87846(6) 0.0253(2) Uani 1 1 d . . . . .
Co4 Co 0.22361(3) 0.17560(4) 0.54531(6) 0.0248(2) Uani 1 1 d . . . . .
N1 N 0.1562(2) 0.1509(3) 0.5313(4) 0.0354(16) Uani 1 1 d . . . . .
N2 N 0.2901(2) 0.1992(3) 0.5605(4) 0.0360(16) Uani 1 1 d . . . . .
N3 N 0.29304(19) 0.3132(3) 0.7191(4) 0.0300(14) Uani 1 1 d . . . . .
N4 N 0.1542(2) 0.3258(3) 0.6982(4) 0.0359(16) Uani 1 1 d . . . . .
N5 N 0.2115(2) 0.6879(3) 1.0097(4) 0.0374(16) Uani 1 1 d . . . . .
N6 N 0.3475(2) 0.6673(4) 1.0783(4) 0.053(2) Uani 1 1 d . . . . .
N7 N 0.3513(2) 0.8117(3) 0.8738(4) 0.0367(16) Uani 1 1 d . . . . .
N8 N 0.21425(19) 0.8224(3) 0.8818(4) 0.0312(14) Uani 1 1 d . . . . .
N10 N 0.0543(4) 0.2843(5) 0.3365(9) 0.119(5) Uani 1 1 d . . . . .
N11 N 0.3037(3) 1.0008(4) 0.5889(6) 0.068(3) Uani 1 1 d . . . . .
N12 N -0.0388(4) 0.9930(6) 0.2765(8) 0.094(4) Uani 1 1 d . . . . .
N13 N 0.1363(5) 0.6763(5) 0.7089(8) 0.103(4) Uani 1 1 d . . . . .
O1 O 0.22473(19) 0.3229(2) 0.5855(3) 0.0380(13) Uani 1 1 d . . . . .
O2 O 0.20370(17) 0.2497(2) 0.5073(3) 0.0317(12) Uani 1 1 d . . . . .
O3 O 0.22443(17) 0.1506(2) 0.6594(3) 0.0340(13) Uani 1 1 d . . . . .
O4 O 0.21805(17) 0.2355(2) 0.7133(3) 0.0341(13) Uani 1 1 d . . . . .
O5 O 0.23934(18) 0.1270(2) 0.4552(3) 0.0360(13) Uani 1 1 d . . . . .
O6 O 0.22251(18) 0.4089(2) 0.6919(3) 0.0411(14) Uani 1 1 d . . . . .
O7 O 0.2173(2) 0.4971(2) 0.7309(3) 0.0466(15) Uani 1 1 d . . . . .
O8 O 0.30808(19) 0.5131(2) 0.7031(3) 0.0376(14) Uani 1 1 d . . . . .
O9 O 0.29034(17) 0.6512(2) 0.9324(3) 0.0318(12) Uani 1 1 d . . . . .
O10 O 0.28029(17) 0.7338(2) 0.8700(3) 0.0344(13) Uani 1 1 d . . . . .
O11 O 0.29756(19) 0.9086(2) 0.8834(4) 0.0473(16) Uani 1 1 d . . . . .
O12 O 0.3050(2) 0.9934(3) 0.8312(5) 0.070(2) Uani 1 1 d . . . . .
O13 O 0.27646(17) 0.8323(2) 0.7506(3) 0.0347(13) Uani 1 1 d . . . . .
O14 O 0.2832(3) 0.7573(3) 1.0760(4) 0.0608(19) Uani 1 1 d . . . . .
O15 O 0.2915(2) 0.8315(2) 1.0020(3) 0.0464(15) Uani 1 1 d . . . . .
O16 O 0.25982(17) 0.6292(2) 1.1299(3) 0.0370(13) Uani 1 1 d . . . . .
O17 O 0.22460(17) 0.3383(2) 0.8320(3) 0.0368(13) Uani 1 1 d . . . . .
O73 O 0.2201(2) 1.0165(2) 0.8950(3) 0.0424(15) Uani 1 1 d . . . . .
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'
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
O10 C1 O9 124.3(6) . . ?
O10 C1 C2 120.1(6) . . ?
O9 C1 C2 115.6(6) . . ?
C7 C2 C3 118.0(6) . . ?
C7 C2 C1 122.0(6) . . ?
C3 C2 C1 120.0(6) . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 C128 118.1(7) . 4_575 ?
C5 C4 C128 121.9(6) . 4_575 ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 O8 123.8(7) . . ?
C7 C6 C5 120.6(7) . . ?
O8 C6 C5 115.6(6) . . ?
C6 C7 C2 120.7(7) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 O8 119.4(7) . . ?
C9 C8 C13 122.8(7) . . ?
O8 C8 C13 117.6(7) . . ?
C8 C9 C10 118.8(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.8(8) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.2(7) . . ?
C13 C12 C45 124.1(7) . 4_566 ?
C11 C12 C45 116.7(7) . 4_566 ?
C12 C13 C8 117.6(7) . . ?
C12 C13 C14 123.7(7) . . ?
C8 C13 C14 118.6(6) . . ?
O7 C14 O6 125.4(8) . . ?
O7 C14 C13 117.2(7) . . ?
O6 C14 C13 117.3(7) . . ?
C20 C15 O73 118.4(7) . . ?
C20 C15 C16 120.9(8) . . ?
O73 C15 C16 120.5(7) . . ?
C17 C16 C15 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.6(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.8(8) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.2(7) . . ?
C18 C19 C22 118.7(7) . . ?
C20 C19 C22 122.1(7) . . ?
C15 C20 C19 118.8(7) . . ?
C15 C20 C21 118.2(7) . . ?
C19 C20 C21 122.9(7) . . ?
O12 C21 O11 125.4(9) . . ?
O12 C21 C20 117.5(8) . . ?
O11 C21 C20 117.2(7) . . ?
O13 C22 O16 125.8(7) . 4_575 ?
O13 C22 C19 121.4(7) . . ?
O16 C22 C19 112.6(6) 4_575 . ?
O73 C23 C29 116.9(7) . 4_576 ?
O73 C23 C28 122.5(7) . 4_576 ?
C29 C23 C28 120.6(7) 4_576 4_576 ?
O1 C24 O2 126.2(6) . . ?
O1 C24 C25 117.6(7) . . ?
O2 C24 C25 116.2(6) . . ?
C26 C25 C29 120.1(7) . . ?
C26 C25 C24 121.1(7) . . ?
C29 C25 C24 118.8(7) . . ?
C25 C26 C27 120.6(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 C44 120.6(6) . 4_565 ?
C26 C27 C44 119.0(7) . 4_565 ?
C27 C28 C23 119.2(7) . 4_575 ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 4_575 . ?
C23 C29 C25 118.7(7) 4_575 . ?
C23 C29 H29 120.7 4_575 . ?
C25 C29 H29 120.7 . . ?
N1 C30 C31 124.2(8) . . ?
N1 C30 H30 117.9 . . ?
C31 C30 H30 117.9 . . ?
C30 C31 C32 119.5(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 117.0(8) . . ?
C31 C32 C35 121.2(8) . . ?
C33 C32 C35 121.8(8) . . ?
C34 C33 C32 119.7(9) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N1 C34 C33 123.6(8) . . ?
N1 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C40 C35 C36 116.9(9) . . ?
C40 C35 C32 123.1(9) . . ?
C36 C35 C32 120.0(9) . . ?
C37 C36 C35 120.3(10) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 122.1(9) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 117.6(8) . . ?
C37 C38 C41 120.8(8) . . ?
C39 C38 C41 121.5(9) . . ?
C38 C39 C40 119.7(9) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 123.1(9) . . ?
C35 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C43 C41 C42 117.0(8) . . ?
C43 C41 C38 121.7(8) . . ?
C42 C41 C38 121.3(9) . . ?
C41 C42 C74 118.6(9) . 2_546 ?
C41 C42 H42 120.7 . . ?
C74 C42 H42 120.7 2_546 . ?
C41 C43 C73 120.1(8) . 2_546 ?
C41 C43 H43 120.0 . . ?
C73 C43 H43 120.0 2_546 . ?
O4 C44 O3 124.5(7) . . ?
O4 C44 C27 120.4(6) . 4_566 ?
O3 C44 C27 115.1(6) . 4_566 ?
O17 C45 O5 125.3(7) 4_565 . ?
O17 C45 C12 121.7(6) 4_565 4_565 ?
O5 C45 C12 113.0(6) . 4_565 ?
N2 C46 C47 121.9(9) . . ?
N2 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C48 C47 C46 122.4(9) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 114.5(8) . . ?
C47 C48 C51 123.5(9) . . ?
C49 C48 C51 122.0(9) . . ?
C50 C49 C48 120.3(8) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
N2 C50 C49 123.7(9) . . ?
N2 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
C94 C51 C52 116.9(9) 2_646 . ?
C94 C51 C48 121.2(9) 2_646 . ?
C52 C51 C48 121.7(10) . . ?
C95 C52 C51 120.1(11) 2_646 . ?
C95 C52 H52 119.9 2_646 . ?
C51 C52 H52 119.9 . . ?
N3 C53 C54 123.0(8) . . ?
N3 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C55 C54 C53 122.4(9) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C54 C55 C56 115.3(8) . . ?
C54 C55 C58 123.3(9) . . ?
C56 C55 C58 121.3(8) . . ?
C55 C56 C57 118.7(7) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
N3 C57 C56 124.4(8) . . ?
N3 C57 H57 117.8 . . ?
C56 C57 H57 117.8 . . ?
C59 C58 C63 118.4(11) . . ?
C59 C58 C55 124.1(10) . . ?
C63 C58 C55 117.0(11) . . ?
C58 C59 C60 123.1(13) . . ?
C58 C59 H59 118.5 . . ?
C60 C59 H59 118.5 . . ?
C61 C60 C59 120.9(12) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C62 117.6(11) . . ?
C60 C61 C77 122.9(10) . 3_667 ?
C62 C61 C77 119.1(12) . 3_667 ?
C61 C62 C63 120.1(13) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 118.8(13) . . ?
C58 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
N4 C64 C65 124.9(8) . . ?
N4 C64 H64 117.6 . . ?
C65 C64 H64 117.6 . . ?
C64 C65 C66 119.1(8) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C67 C66 C65 116.6(8) . . ?
C67 C66 C69 122.7(8) . . ?
C65 C66 C69 120.6(8) . . ?
C66 C67 C68 121.3(8) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
N4 C68 C67 122.8(8) . . ?
N4 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C70 C69 C72 118.2(8) . . ?
C70 C69 C66 122.2(8) . . ?
C72 C69 C66 119.6(8) . . ?
C69 C70 C71 119.9(8) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C85 C71 C70 121.3(8) 2_546 . ?
C85 C71 H71 119.3 2_546 . ?
C70 C71 H71 119.3 . . ?
C69 C72 C86 118.8(9) . 2_546 ?
C69 C72 H72 120.6 . . ?
C86 C72 H72 120.6 2_546 . ?
N5 C73 C43 123.1(9) . 2_556 ?
N5 C73 H73 118.5 . . ?
C43 C73 H73 118.5 2_556 . ?
N5 C74 C42 124.4(8) . 2_556 ?
N5 C74 H74 117.8 . . ?
C42 C74 H74 117.8 2_556 . ?
N6 C75 C76 121.5(10) . . ?
N6 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C77 C76 C75 121.3(10) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C78 116.0(9) . . ?
C76 C77 C61 120.1(10) . 3_667 ?
C78 C77 C61 123.7(10) . 3_667 ?
C77 C78 C79 120.7(10) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
N6 C79 C78 123.5(9) . . ?
N6 C79 H79 118.3 . . ?
C78 C79 H79 118.3 . . ?
N8 C80 C81 123.0(8) . . ?
N8 C80 H80 118.5 . . ?
C81 C80 H80 118.5 . . ?
C80 C81 C82 119.8(8) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C81 C82 C83 116.0(7) . . ?
C81 C82 C85 123.6(8) . . ?
C83 C82 C85 120.4(8) . . ?
C84 C83 C82 120.3(8) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
N8 C84 C83 123.2(8) . . ?
N8 C84 H84 118.4 . . ?
C83 C84 H84 118.4 . . ?
C71 C85 C86 118.6(9) 2_556 . ?
C71 C85 C82 122.5(8) 2_556 . ?
C86 C85 C82 118.8(8) . . ?
C85 C86 C72 123.1(9) . 2_556 ?
C85 C86 H86 118.4 . . ?
C72 C86 H86 118.4 2_556 . ?
N7 C87 C88 123.0(9) . . ?
N7 C87 H87 118.5 . . ?
C88 C87 H87 118.5 . . ?
C89 C88 C87 120.9(9) . . ?
C89 C88 H88 119.6 . . ?
C87 C88 H88 119.6 . . ?
C88 C89 C90 117.7(8) . . ?
C88 C89 C92 121.8(9) . . ?
C90 C89 C92 120.5(8) . . ?
C89 C90 C91 118.4(9) . . ?
C89 C90 H90 120.8 . . ?
C91 C90 H90 120.8 . . ?
N7 C91 C90 125.2(9) . . ?
N7 C91 H91 117.4 . . ?
C90 C91 H91 117.4 . . ?
C95 C92 C93 118.2(9) . . ?
C95 C92 C89 121.5(9) . . ?
C93 C92 C89 120.2(9) . . ?
C94 C93 C92 121.2(10) . . ?
C94 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C93 C94 C51 120.8(11) . 2_656 ?
C93 C94 H94 119.6 . . ?
C51 C94 H94 119.6 2_656 . ?
C92 C95 C52 122.7(11) . 2_656 ?
C92 C95 H95 118.7 . . ?
C52 C95 H95 118.7 2_656 . ?
N13 C96 C97 123.0(12) . . ?
N13 C96 H96 118.5 . . ?
C97 C96 H96 118.5 . . ?
C96 C97 C98 123.1(12) . . ?
C96 C97 H97 118.5 . . ?
C98 C97 H97 118.5 . . ?
C97 C98 C99 114.1(10) . . ?
C97 C98 C101 122.8(10) . . ?
C99 C98 C101 123.1(9) . . ?
C100 C99 C98 119.9(11) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
N13 C100 C99 122.4(13) . . ?
N13 C100 H100 118.8 . . ?
C99 C100 H100 118.8 . . ?
C102 C101 C106 118.7(10) . . ?
C102 C101 C98 119.8(9) . . ?
C106 C101 C98 121.5(9) . . ?
C101 C102 C103 120.2(10) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C102 C103 C104 120.8(10) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C105 C104 C103 118.3(9) . . ?
C105 C104 C107 122.4(9) . . ?
C103 C104 C107 119.3(9) . . ?
C106 C105 C104 119.9(9) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C105 C106 C101 122.0(9) . . ?
C105 C106 H106 119.0 . . ?
C101 C106 H106 119.0 . . ?
C111 C107 C108 115.2(11) . . ?
C111 C107 C104 123.7(10) . . ?
C108 C107 C104 121.1(11) . . ?
C109 C108 C107 117.6(14) . . ?
C109 C108 H108 121.2 . . ?
C107 C108 H108 121.2 . . ?
N10 C109 C108 125.3(13) . . ?
N10 C109 H109 117.4 . . ?
C108 C109 H109 117.4 . . ?
N10 C110 C111 123.1(14) . . ?
N10 C110 H110 118.4 . . ?
C111 C110 H110 118.4 . . ?
C110 C111 C107 122.4(12) . . ?
C110 C111 H111 118.8 . . ?
C107 C111 H111 118.8 . . ?
N12 C112 C113 126.7(15) . . ?
N12 C112 H112 116.6 . . ?
C113 C112 H112 116.6 . . ?
C112 C113 C114 118.6(13) . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
C115 C114 C113 114.9(13) . . ?
C115 C114 C117 121.1(12) . . ?
C113 C114 C117 123.8(11) . . ?
C114 C115 C116 119.5(13) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
N12 C116 C115 124.9(14) . . ?
N12 C116 H116 117.5 . . ?
C115 C116 H116 117.5 . . ?
C122 C117 C118 118.1(11) . . ?
C122 C117 C114 122.1(11) . . ?
C118 C117 C114 119.8(10) . . ?
C117 C118 C119 120.1(10) . . ?
C117 C118 H118 119.9 . . ?
C119 C118 H118 119.9 . . ?
C120 C119 C118 121.8(11) . . ?
C120 C119 H119 119.1 . . ?
C118 C119 H119 119.1 . . ?
C119 C120 C121 115.1(10) . . ?
C119 C120 C123 120.9(9) . . ?
C121 C120 C123 124.0(9) . . ?
C122 C121 C120 123.4(10) . . ?
C122 C121 H121 118.3 . . ?
C120 C121 H121 118.3 . . ?
C121 C122 C117 121.4(10) . . ?
C121 C122 H122 119.3 . . ?
C117 C122 H122 119.3 . . ?
C124 C123 C127 115.3(11) . . ?
C124 C123 C120 122.7(9) . . ?
C127 C123 C120 122.1(10) . . ?
C125 C124 C123 120.6(10) . . ?
C125 C124 H124 119.7 . . ?
C123 C124 H124 119.7 . . ?
C124 C125 N11 125.3(10) . . ?
C124 C125 H125 117.3 . . ?
N11 C125 H125 117.3 . . ?
C127 C126 N11 123.0(9) . . ?
C127 C126 H126 118.5 . . ?
N11 C126 H126 118.5 . . ?
C126 C127 C123 121.5(11) . . ?
C126 C127 H127 119.3 . . ?
C123 C127 H127 119.3 . . ?
O14 C128 O15 123.9(7) . . ?
O14 C128 C4 118.0(7) . 4_576 ?
O15 C128 C4 118.2(6) . 4_576 ?
O14 Co1 O9 125.1(2) . . ?
O14 Co1 O16 111.6(2) . . ?
O9 Co1 O16 122.9(2) . . ?
O14 Co1 N6 91.6(3) . . ?
O9 Co1 N6 90.1(3) . . ?
O16 Co1 N6 94.8(3) . . ?
O14 Co1 N5 89.7(3) . . ?
O9 Co1 N5 91.0(2) . . ?
O16 Co1 N5 82.6(2) . . ?
N6 Co1 N5 177.4(3) . . ?
O1 Co2 O6 83.1(2) . . ?
O1 Co2 O17 170.5(2) . . ?
O6 Co2 O17 87.4(2) . . ?
O1 Co2 O4 92.6(2) . . ?
O6 Co2 O4 172.1(2) . . ?
O17 Co2 O4 96.9(2) . . ?
O1 Co2 N3 90.3(2) . . ?
O6 Co2 N3 98.0(2) . . ?
O17 Co2 N3 90.0(2) . . ?
O4 Co2 N3 88.7(2) . . ?
O1 Co2 N4 90.6(2) . . ?
O6 Co2 N4 87.1(2) . . ?
O17 Co2 N4 90.0(2) . . ?
O4 Co2 N4 86.3(2) . . ?
N3 Co2 N4 175.0(2) . . ?
O15 Co3 O11 81.7(2) . . ?
O15 Co3 N7 90.4(3) . . ?
O11 Co3 N7 85.8(2) . . ?
O15 Co3 O13 168.3(2) . . ?
O11 Co3 O13 86.8(2) . . ?
N7 Co3 O13 90.6(2) . . ?
O15 Co3 O10 99.5(2) . . ?
O11 Co3 O10 171.0(2) . . ?
N7 Co3 O10 85.3(2) . . ?
O13 Co3 O10 92.1(2) . . ?
O15 Co3 N8 90.9(2) . . ?
O11 Co3 N8 101.9(2) . . ?
N7 Co3 N8 172.3(3) . . ?
O13 Co3 N8 89.5(2) . . ?
O10 Co3 N8 87.1(2) . . ?
O2 Co4 O3 124.0(2) . . ?
O2 Co4 O5 112.0(2) . . ?
O3 Co4 O5 123.9(2) . . ?
O2 Co4 N2 94.6(3) . . ?
O3 Co4 N2 91.3(2) . . ?
O5 Co4 N2 87.2(2) . . ?
O2 Co4 N1 86.0(2) . . ?
O3 Co4 N1 88.0(2) . . ?
O5 Co4 N1 93.0(2) . . ?
N2 Co4 N1 179.2(3) . . ?
C30 N1 C34 115.8(7) . . ?
C30 N1 Co4 124.9(6) . . ?
C34 N1 Co4 117.4(5) . . ?
C46 N2 C50 117.2(7) . . ?
C46 N2 Co4 121.2(6) . . ?
C50 N2 Co4 121.4(6) . . ?
C57 N3 C53 115.7(7) . . ?
C57 N3 Co2 121.4(6) . . ?
C53 N3 Co2 122.2(5) . . ?
C68 N4 C64 115.1(7) . . ?
C68 N4 Co2 122.8(5) . . ?
C64 N4 Co2 121.9(5) . . ?
C74 N5 C73 116.8(8) . . ?
C74 N5 Co1 120.4(6) . . ?
C73 N5 Co1 120.4(6) . . ?
C79 N6 C75 117.0(8) . . ?
C79 N6 Co1 125.3(6) . . ?
C75 N6 Co1 117.2(7) . . ?
C91 N7 C87 114.7(7) . . ?
C91 N7 Co3 120.8(6) . . ?
C87 N7 Co3 124.1(6) . . ?
C84 N8 C80 117.7(7) . . ?
C84 N8 Co3 119.5(5) . . ?
C80 N8 Co3 122.5(5) . . ?
C110 N10 C109 116.3(12) . . ?
C125 N11 C126 114.1(10) . . ?
C116 N12 C112 115.3(13) . . ?
C96 N13 C100 117.4(12) . . ?
C24 O1 Co2 150.5(5) . . ?
C24 O2 Co4 136.5(5) . . ?
C44 O3 Co4 123.8(5) . . ?
C44 O4 Co2 170.6(5) . . ?
C45 O5 Co4 139.8(5) . . ?
C14 O6 Co2 135.5(5) . . ?
C6 O8 C8 120.0(6) . . ?
C1 O9 Co1 123.2(4) . . ?
C1 O10 Co3 167.6(5) . . ?
C21 O11 Co3 133.4(6) . . ?
C22 O13 Co3 132.9(5) . . ?
C128 O14 Co1 156.8(6) . . ?
C128 O15 Co3 145.2(5) . . ?
C22 O16 Co1 135.8(5) 4_576 . ?
C45 O17 Co2 135.4(5) 4_566 . ?
C23 O73 C15 118.4(6) . . ?
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
C1 O10 1.233(8) . ?
C1 O9 1.289(8) . ?
C1 C2 1.510(9) . ?
C2 C7 1.383(10) . ?
C2 C3 1.406(9) . ?
C3 C4 1.364(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(10) . ?
C4 C128 1.494(10) 4_575 ?
C5 C6 1.374(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.368(10) . ?
C6 O8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(11) . ?
C8 O8 1.392(8) . ?
C8 C13 1.421(10) . ?
C9 C10 1.388(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.419(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(10) . ?
C12 C45 1.530(10) 4_566 ?
C13 C14 1.513(11) . ?
C14 O7 1.236(9) . ?
C14 O6 1.243(9) . ?
C15 C20 1.364(10) . ?
C15 O73 1.380(9) . ?
C15 C16 1.412(12) . ?
C16 C17 1.347(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.418(11) . ?
C19 C22 1.519(10) . ?
C20 C21 1.511(12) . ?
C21 O12 1.236(10) . ?
C21 O11 1.256(10) . ?
C22 O13 1.232(9) . ?
C22 O16 1.265(9) 4_575 ?
C23 O73 1.367(9) . ?
C23 C29 1.369(11) 4_576 ?
C23 C28 1.405(10) 4_576 ?
C24 O1 1.249(9) . ?
C24 O2 1.262(9) . ?
C24 C25 1.498(10) . ?
C25 C26 1.361(10) . ?
C25 C29 1.407(10) . ?
C26 C27 1.376(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(10) . ?
C27 C44 1.518(9) 4_565 ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N1 1.339(10) . ?
C30 C31 1.368(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(12) . ?
C32 C35 1.514(12) . ?
C33 C34 1.366(12) . ?
C33 H33 0.9300 . ?
C34 N1 1.347(11) . ?
C34 H34 0.9300 . ?
C35 C40 1.366(13) . ?
C35 C36 1.392(12) . ?
C36 C37 1.391(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(13) . ?
C38 C41 1.492(11) . ?
C39 C40 1.394(13) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C43 1.359(13) . ?
C41 C42 1.379(12) . ?
C42 C74 1.408(12) 2_546 ?
C42 H42 0.9300 . ?
C43 C73 1.413(13) 2_546 ?
C43 H43 0.9300 . ?
C44 O4 1.231(8) . ?
C44 O3 1.278(8) . ?
C45 O17 1.237(9) 4_565 ?
C45 O5 1.256(8) . ?
C46 N2 1.306(11) . ?
C46 C47 1.405(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.352(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.399(13) . ?
C48 C51 1.475(12) . ?
C49 C50 1.377(12) . ?
C49 H49 0.9300 . ?
C50 N2 1.325(11) . ?
C50 H50 0.9300 . ?
C51 C94 1.388(15) 2_646 ?
C51 C52 1.413(15) . ?
C52 C95 1.383(14) 2_646 ?
C52 H52 0.9300 . ?
C53 N3 1.332(10) . ?
C53 C54 1.374(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.370(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.394(12) . ?
C55 C58 1.482(12) . ?
C56 C57 1.409(11) . ?
C56 H56 0.9300 . ?
C57 N3 1.334(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.335(16) . ?
C58 C63 1.380(17) . ?
C59 C60 1.382(15) . ?
C59 H59 0.9300 . ?
C60 C61 1.344(16) . ?
C60 H60 0.9300 . ?
C61 C62 1.404(16) . ?
C61 C77 1.491(14) 3_667 ?
C62 C63 1.432(17) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 N4 1.353(10) . ?
C64 C65 1.370(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.369(12) . ?
C66 C69 1.502(12) . ?
C67 C68 1.382(11) . ?
C67 H67 0.9300 . ?
C68 N4 1.347(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.395(12) . ?
C69 C72 1.398(13) . ?
C70 C71 1.417(12) . ?
C70 H70 0.9300 . ?
C71 C85 1.348(11) 2_546 ?
C71 H71 0.9300 . ?
C72 C86 1.401(13) 2_546 ?
C72 H72 0.9300 . ?
C73 N5 1.310(10) . ?
C73 H73 0.9300 . ?
C74 N5 1.308(10) . ?
C74 H74 0.9300 . ?
C75 N6 1.349(12) . ?
C75 C76 1.420(15) . ?
C75 H75 0.9300 . ?
C76 C77 1.350(15) . ?
C76 H76 0.9300 . ?
C77 C78 1.387(14) . ?
C78 C79 1.389(12) . ?
C78 H78 0.9300 . ?
C79 N6 1.317(12) . ?
C79 H79 0.9300 . ?
C80 N8 1.342(9) . ?
C80 C81 1.369(11) . ?
C80 H80 0.9300 . ?
C81 C82 1.385(12) . ?
C81 H81 0.9300 . ?
C82 C83 1.393(12) . ?
C82 C85 1.506(11) . ?
C83 C84 1.373(12) . ?
C83 H83 0.9300 . ?
C84 N8 1.303(10) . ?
C84 H84 0.9300 . ?
C85 C86 1.349(12) . ?
C86 H86 0.9300 . ?
C87 N7 1.362(10) . ?
C87 C88 1.391(11) . ?
C87 H87 0.9300 . ?
C88 C89 1.362(13) . ?
C88 H88 0.9300 . ?
C89 C90 1.387(14) . ?
C89 C92 1.492(12) . ?
C90 C91 1.396(12) . ?
C90 H90 0.9300 . ?
C91 N7 1.345(11) . ?
C91 H91 0.9300 . ?
C92 C95 1.329(14) . ?
C92 C93 1.395(13) . ?
C93 C94 1.379(13) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C96 N13 1.317(17) . ?
C96 C97 1.332(16) . ?
C96 H96 0.9300 . ?
C97 C98 1.355(14) . ?
C97 H97 0.9300 . ?
C98 C99 1.434(14) . ?
C98 C101 1.494(13) . ?
C99 C100 1.352(16) . ?
C99 H99 0.9300 . ?
C100 N13 1.343(17) . ?
C100 H100 0.9300 . ?
C101 C102 1.380(14) . ?
C101 C106 1.389(12) . ?
C102 C103 1.399(15) . ?
C102 H102 0.9300 . ?
C103 C104 1.405(13) . ?
C103 H103 0.9300 . ?
C104 C105 1.393(12) . ?
C104 C107 1.469(14) . ?
C105 C106 1.384(13) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 C111 1.381(15) . ?
C107 C108 1.425(16) . ?
C108 C109 1.362(19) . ?
C108 H108 0.9300 . ?
C109 N10 1.340(19) . ?
C109 H109 0.9300 . ?
C110 N10 1.318(18) . ?
C110 C111 1.340(16) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 N12 1.311(19) . ?
C112 C113 1.380(19) . ?
C112 H112 0.9300 . ?
C113 C114 1.423(16) . ?
C113 H113 0.9300 . ?
C114 C115 1.377(16) . ?
C114 C117 1.498(16) . ?
C115 C116 1.435(19) . ?
C115 H115 0.9300 . ?
C116 N12 1.282(17) . ?
C116 H116 0.9300 . ?
C117 C122 1.365(13) . ?
C117 C118 1.404(15) . ?
C118 C119 1.407(16) . ?
C118 H118 0.9300 . ?
C119 C120 1.394(13) . ?
C119 H119 0.9300 . ?
C120 C121 1.410(14) . ?
C120 C123 1.440(14) . ?
C121 C122 1.359(14) . ?
C121 H121 0.9300 . ?
C122 H122 0.9300 . ?
C123 C124 1.377(14) . ?
C123 C127 1.410(13) . ?
C124 C125 1.353(15) . ?
C124 H124 0.9300 . ?
C125 N11 1.356(13) . ?
C125 H125 0.9300 . ?
C126 C127 1.353(15) . ?
C126 N11 1.376(13) . ?
C126 H126 0.9300 . ?
C127 H127 0.9300 . ?
C128 O14 1.212(9) . ?
C128 O15 1.251(9) . ?
Co1 O14 1.944(6) . ?
Co1 O9 1.981(5) . ?
Co1 O16 2.013(5) . ?
Co1 N6 2.133(7) . ?
Co1 N5 2.189(7) . ?
Co2 O1 2.024(5) . ?
Co2 O6 2.052(6) . ?
Co2 O17 2.084(5) . ?
Co2 O4 2.103(5) . ?
Co2 N3 2.147(6) . ?
Co2 N4 2.167(6) . ?
Co3 O15 2.049(6) . ?
Co3 O11 2.081(6) . ?
Co3 N7 2.119(7) . ?
Co3 O13 2.122(5) . ?
Co3 O10 2.129(5) . ?
Co3 N8 2.167(6) . ?
Co4 O2 1.956(5) . ?
Co4 O3 1.977(5) . ?
Co4 O5 1.977(5) . ?
Co4 N2 2.136(6) . ?
Co4 N1 2.169(7) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 C1 C2 C7 -179.7(6) . . . . ?
O9 C1 C2 C7 -0.3(9) . . . . ?
O10 C1 C2 C3 0.4(10) . . . . ?
O9 C1 C2 C3 179.8(6) . . . . ?
C7 C2 C3 C4 -1.1(10) . . . . ?
C1 C2 C3 C4 178.7(6) . . . . ?
C2 C3 C4 C5 1.5(11) . . . . ?
C2 C3 C4 C128 -177.3(6) . . . 4_575 ?
C3 C4 C5 C6 -1.5(11) . . . . ?
C128 C4 C5 C6 177.3(7) 4_575 . . . ?
C4 C5 C6 C7 1.1(11) . . . . ?
C4 C5 C6 O8 -179.2(6) . . . . ?
O8 C6 C7 C2 179.5(7) . . . . ?
C5 C6 C7 C2 -0.8(11) . . . . ?
C3 C2 C7 C6 0.8(10) . . . . ?
C1 C2 C7 C6 -179.1(6) . . . . ?
O8 C8 C9 C10 -178.0(7) . . . . ?
C13 C8 C9 C10 -3.1(12) . . . . ?
C8 C9 C10 C11 1.2(13) . . . . ?
C9 C10 C11 C12 -0.5(13) . . . . ?
C10 C11 C12 C13 1.6(12) . . . . ?
C10 C11 C12 C45 179.4(7) . . . 4_566 ?
C11 C12 C13 C8 -3.2(10) . . . . ?
C45 C12 C13 C8 179.1(6) 4_566 . . . ?
C11 C12 C13 C14 -179.4(7) . . . . ?
C45 C12 C13 C14 2.9(11) 4_566 . . . ?
C9 C8 C13 C12 4.1(11) . . . . ?
O8 C8 C13 C12 179.1(6) . . . . ?
C9 C8 C13 C14 -179.5(7) . . . . ?
O8 C8 C13 C14 -4.5(9) . . . . ?
C12 C13 C14 O7 115.9(8) . . . . ?
C8 C13 C14 O7 -60.2(9) . . . . ?
C12 C13 C14 O6 -67.1(10) . . . . ?
C8 C13 C14 O6 116.8(8) . . . . ?
C20 C15 C16 C17 -1.5(12) . . . . ?
O73 C15 C16 C17 -175.5(7) . . . . ?
C15 C16 C17 C18 -1.6(13) . . . . ?
C16 C17 C18 C19 4.4(13) . . . . ?
C17 C18 C19 C20 -4.0(12) . . . . ?
C17 C18 C19 C22 175.7(7) . . . . ?
O73 C15 C20 C19 176.0(6) . . . . ?
C16 C15 C20 C19 1.9(11) . . . . ?
O73 C15 C20 C21 -5.7(11) . . . . ?
C16 C15 C20 C21 -179.8(7) . . . . ?
C18 C19 C20 C15 0.9(11) . . . . ?
C22 C19 C20 C15 -178.9(7) . . . . ?
C18 C19 C20 C21 -177.4(7) . . . . ?
C22 C19 C20 C21 2.9(11) . . . . ?
C15 C20 C21 O12 -65.9(11) . . . . ?
C19 C20 C21 O12 112.4(9) . . . . ?
C15 C20 C21 O11 112.7(9) . . . . ?
C19 C20 C21 O11 -69.1(11) . . . . ?
C18 C19 C22 O13 -122.2(9) . . . . ?
C20 C19 C22 O13 57.5(10) . . . . ?
C18 C19 C22 O16 53.0(10) . . . 4_575 ?
C20 C19 C22 O16 -127.3(8) . . . 4_575 ?
O1 C24 C25 C26 165.9(7) . . . . ?
O2 C24 C25 C26 -15.6(11) . . . . ?
O1 C24 C25 C29 -13.2(11) . . . . ?
O2 C24 C25 C29 165.3(7) . . . . ?
C29 C25 C26 C27 0.1(11) . . . . ?
C24 C25 C26 C27 -179.0(7) . . . . ?
C25 C26 C27 C28 -4.4(11) . . . . ?
C25 C26 C27 C44 178.2(7) . . . 4_565 ?
C26 C27 C28 C23 3.5(11) . . . 4_575 ?
C44 C27 C28 C23 -179.1(7) 4_565 . . 4_575 ?
C26 C25 C29 C23 5.0(11) . . . 4_575 ?
C24 C25 C29 C23 -175.9(7) . . . 4_575 ?
N1 C30 C31 C32 0.1(15) . . . . ?
C30 C31 C32 C33 2.4(14) . . . . ?
C30 C31 C32 C35 -175.8(8) . . . . ?
C31 C32 C33 C34 -3.2(14) . . . . ?
C35 C32 C33 C34 174.9(9) . . . . ?
C32 C33 C34 N1 1.7(15) . . . . ?
C31 C32 C35 C40 172.9(10) . . . . ?
C33 C32 C35 C40 -5.2(15) . . . . ?
C31 C32 C35 C36 -4.1(13) . . . . ?
C33 C32 C35 C36 177.8(9) . . . . ?
C40 C35 C36 C37 -0.6(15) . . . . ?
C32 C35 C36 C37 176.6(9) . . . . ?
C35 C36 C37 C38 -2.3(17) . . . . ?
C36 C37 C38 C39 6.3(17) . . . . ?
C36 C37 C38 C41 -176.5(10) . . . . ?
C37 C38 C39 C40 -7.4(17) . . . . ?
C41 C38 C39 C40 175.5(10) . . . . ?
C36 C35 C40 C39 -0.6(17) . . . . ?
C32 C35 C40 C39 -177.8(10) . . . . ?
C38 C39 C40 C35 4.8(19) . . . . ?
C37 C38 C41 C43 155.8(11) . . . . ?
C39 C38 C41 C43 -27.1(16) . . . . ?
C37 C38 C41 C42 -24.5(15) . . . . ?
C39 C38 C41 C42 152.6(11) . . . . ?
C43 C41 C42 C74 1.7(15) . . . 2_546 ?
C38 C41 C42 C74 -177.9(9) . . . 2_546 ?
C42 C41 C43 C73 -1.8(16) . . . 2_546 ?
C38 C41 C43 C73 177.8(9) . . . 2_546 ?
N2 C46 C47 C48 3.0(17) . . . . ?
C46 C47 C48 C49 -3.0(15) . . . . ?
C46 C47 C48 C51 177.1(10) . . . . ?
C47 C48 C49 C50 1.2(14) . . . . ?
C51 C48 C49 C50 -178.9(9) . . . . ?
C48 C49 C50 N2 0.9(15) . . . . ?
C47 C48 C51 C94 -152.3(11) . . . 2_646 ?
C49 C48 C51 C94 27.8(15) . . . 2_646 ?
C47 C48 C51 C52 22.4(16) . . . . ?
C49 C48 C51 C52 -157.5(11) . . . . ?
C94 C51 C52 C95 -4(2) 2_646 . . 2_646 ?
C48 C51 C52 C95 -178.8(12) . . . 2_646 ?
N3 C53 C54 C55 0.8(15) . . . . ?
C53 C54 C55 C56 -6.1(14) . . . . ?
C53 C54 C55 C58 174.3(9) . . . . ?
C54 C55 C56 C57 6.3(13) . . . . ?
C58 C55 C56 C57 -174.1(9) . . . . ?
C55 C56 C57 N3 -1.7(13) . . . . ?
C54 C55 C58 C59 -162.0(13) . . . . ?
C56 C55 C58 C59 18.5(18) . . . . ?
C54 C55 C58 C63 25.7(16) . . . . ?
C56 C55 C58 C63 -153.9(11) . . . . ?
C63 C58 C59 C60 -7(3) . . . . ?
C55 C58 C59 C60 -179.4(14) . . . . ?
C58 C59 C60 C61 -2(3) . . . . ?
C59 C60 C61 C62 9(2) . . . . ?
C59 C60 C61 C77 -178.1(14) . . . 3_667 ?
C60 C61 C62 C63 -7(2) . . . . ?
C77 C61 C62 C63 -179.9(13) 3_667 . . . ?
C59 C58 C63 C62 9(2) . . . . ?
C55 C58 C63 C62 -178.2(12) . . . . ?
C61 C62 C63 C58 -2(2) . . . . ?
N4 C64 C65 C66 -3.4(15) . . . . ?
C64 C65 C66 C67 4.8(14) . . . . ?
C64 C65 C66 C69 -176.3(9) . . . . ?
C65 C66 C67 C68 -3.0(14) . . . . ?
C69 C66 C67 C68 178.1(9) . . . . ?
C66 C67 C68 N4 -0.6(15) . . . . ?
C67 C66 C69 C70 40.4(14) . . . . ?
C65 C66 C69 C70 -138.5(10) . . . . ?
C67 C66 C69 C72 -142.8(11) . . . . ?
C65 C66 C69 C72 38.4(14) . . . . ?
C72 C69 C70 C71 1.2(16) . . . . ?
C66 C69 C70 C71 178.1(9) . . . . ?
C69 C70 C71 C85 -1.4(16) . . . 2_546 ?
C70 C69 C72 C86 -1.2(18) . . . 2_546 ?
C66 C69 C72 C86 -178.2(11) . . . 2_546 ?
N6 C75 C76 C77 1(2) . . . . ?
C75 C76 C77 C78 -1(2) . . . . ?
C75 C76 C77 C61 -176.1(12) . . . 3_667 ?
C76 C77 C78 C79 0.6(18) . . . . ?
C61 C77 C78 C79 175.0(11) 3_667 . . . ?
C77 C78 C79 N6 1.2(18) . . . . ?
N8 C80 C81 C82 0.9(13) . . . . ?
C80 C81 C82 C83 0.3(13) . . . . ?
C80 C81 C82 C85 -178.7(8) . . . . ?
C81 C82 C83 C84 -0.2(13) . . . . ?
C85 C82 C83 C84 178.8(8) . . . . ?
C82 C83 C84 N8 -1.1(14) . . . . ?
C81 C82 C85 C71 39.2(14) . . . 2_556 ?
C83 C82 C85 C71 -139.7(10) . . . 2_556 ?
C81 C82 C85 C86 -142.6(11) . . . . ?
C83 C82 C85 C86 38.5(14) . . . . ?
C71 C85 C86 C72 -1.7(19) 2_556 . . 2_556 ?
C82 C85 C86 C72 -179.9(12) . . . 2_556 ?
N7 C87 C88 C89 2.7(16) . . . . ?
C87 C88 C89 C90 -4.3(16) . . . . ?
C87 C88 C89 C92 173.5(9) . . . . ?
C88 C89 C90 C91 2.7(16) . . . . ?
C92 C89 C90 C91 -175.1(10) . . . . ?
C89 C90 C91 N7 0.7(17) . . . . ?
C88 C89 C92 C95 -26.4(17) . . . . ?
C90 C89 C92 C95 151.4(12) . . . . ?
C88 C89 C92 C93 150.3(11) . . . . ?
C90 C89 C92 C93 -31.9(15) . . . . ?
C95 C92 C93 C94 -2.5(19) . . . . ?
C89 C92 C93 C94 -179.2(11) . . . . ?
C92 C93 C94 C51 0(2) . . . 2_656 ?
C93 C92 C95 C52 2(2) . . . 2_656 ?
C89 C92 C95 C52 178.6(13) . . . 2_656 ?
N13 C96 C97 C98 0(2) . . . . ?
C96 C97 C98 C99 -2.0(18) . . . . ?
C96 C97 C98 C101 -179.7(12) . . . . ?
C97 C98 C99 C100 0.5(17) . . . . ?
C101 C98 C99 C100 178.2(12) . . . . ?
C98 C99 C100 N13 3(2) . . . . ?
C97 C98 C101 C102 18.1(15) . . . . ?
C99 C98 C101 C102 -159.4(11) . . . . ?
C97 C98 C101 C106 -162.2(10) . . . . ?
C99 C98 C101 C106 20.3(15) . . . . ?
C106 C101 C102 C103 1.7(17) . . . . ?
C98 C101 C102 C103 -178.6(10) . . . . ?
C101 C102 C103 C104 -4.2(19) . . . . ?
C102 C103 C104 C105 3.5(18) . . . . ?
C102 C103 C104 C107 -175.3(11) . . . . ?
C103 C104 C105 C106 -0.3(16) . . . . ?
C107 C104 C105 C106 178.4(10) . . . . ?
C104 C105 C106 C101 -2.2(16) . . . . ?
C102 C101 C106 C105 1.5(16) . . . . ?
C98 C101 C106 C105 -178.2(9) . . . . ?
C105 C104 C107 C111 -46.7(18) . . . . ?
C103 C104 C107 C111 132.0(13) . . . . ?
C105 C104 C107 C108 131.8(13) . . . . ?
C103 C104 C107 C108 -49.5(17) . . . . ?
C111 C107 C108 C109 -1(2) . . . . ?
C104 C107 C108 C109 -179.4(13) . . . . ?
C107 C108 C109 N10 -1(3) . . . . ?
N10 C110 C111 C107 0(3) . . . . ?
C108 C107 C111 C110 1(2) . . . . ?
C104 C107 C111 C110 179.7(14) . . . . ?
N12 C112 C113 C114 1(2) . . . . ?
C112 C113 C114 C115 0.3(18) . . . . ?
C112 C113 C114 C117 177.0(12) . . . . ?
C113 C114 C115 C116 -1.5(18) . . . . ?
C117 C114 C115 C116 -178.3(11) . . . . ?
C114 C115 C116 N12 2(2) . . . . ?
C115 C114 C117 C122 32.2(16) . . . . ?
C113 C114 C117 C122 -144.2(11) . . . . ?
C115 C114 C117 C118 -147.0(11) . . . . ?
C113 C114 C117 C118 36.5(16) . . . . ?
C122 C117 C118 C119 2.1(15) . . . . ?
C114 C117 C118 C119 -178.6(9) . . . . ?
C117 C118 C119 C120 -1.1(16) . . . . ?
C118 C119 C120 C121 0.1(14) . . . . ?
C118 C119 C120 C123 179.7(9) . . . . ?
C119 C120 C121 C122 0.0(15) . . . . ?
C123 C120 C121 C122 -179.6(9) . . . . ?
C120 C121 C122 C117 1.0(16) . . . . ?
C118 C117 C122 C121 -2.1(15) . . . . ?
C114 C117 C122 C121 178.7(10) . . . . ?
C119 C120 C123 C124 155.5(10) . . . . ?
C121 C120 C123 C124 -24.9(14) . . . . ?
C119 C120 C123 C127 -25.8(14) . . . . ?
C121 C120 C123 C127 153.7(10) . . . . ?
C127 C123 C124 C125 2.9(14) . . . . ?
C120 C123 C124 C125 -178.3(9) . . . . ?
C123 C124 C125 N11 -1.3(16) . . . . ?
N11 C126 C127 C123 -1.1(16) . . . . ?
C124 C123 C127 C126 -1.8(14) . . . . ?
C120 C123 C127 C126 179.4(9) . . . . ?
C31 C30 N1 C34 -1.7(13) . . . . ?
C31 C30 N1 Co4 162.0(7) . . . . ?
C33 C34 N1 C30 0.8(13) . . . . ?
C33 C34 N1 Co4 -164.2(8) . . . . ?
C47 C46 N2 C50 -0.7(14) . . . . ?
C47 C46 N2 Co4 174.9(8) . . . . ?
C49 C50 N2 C46 -1.2(14) . . . . ?
C49 C50 N2 Co4 -176.8(7) . . . . ?
C56 C57 N3 C53 -3.7(12) . . . . ?
C56 C57 N3 Co2 166.4(7) . . . . ?
C54 C53 N3 C57 4.2(12) . . . . ?
C54 C53 N3 Co2 -165.8(7) . . . . ?
C67 C68 N4 C64 2.2(13) . . . . ?
C67 C68 N4 Co2 176.8(7) . . . . ?
C65 C64 N4 C68 -0.2(13) . . . . ?
C65 C64 N4 Co2 -174.8(8) . . . . ?
C42 C74 N5 C73 -2.6(14) 2_556 . . . ?
C42 C74 N5 Co1 160.0(8) 2_556 . . . ?
C43 C73 N5 C74 2.5(15) 2_556 . . . ?
C43 C73 N5 Co1 -160.1(8) 2_556 . . . ?
C78 C79 N6 C75 -2.0(17) . . . . ?
C78 C79 N6 Co1 -173.4(8) . . . . ?
C76 C75 N6 C79 1.0(18) . . . . ?
C76 C75 N6 Co1 173.1(10) . . . . ?
C90 C91 N7 C87 -2.4(15) . . . . ?
C90 C91 N7 Co3 170.7(9) . . . . ?
C88 C87 N7 C91 0.7(13) . . . . ?
C88 C87 N7 Co3 -172.1(7) . . . . ?
C83 C84 N8 C80 2.2(13) . . . . ?
C83 C84 N8 Co3 -171.2(7) . . . . ?
C81 C80 N8 C84 -2.1(12) . . . . ?
C81 C80 N8 Co3 171.1(6) . . . . ?
C111 C110 N10 C109 -2(3) . . . . ?
C108 C109 N10 C110 2(3) . . . . ?
C124 C125 N11 C126 -1.6(15) . . . . ?
C127 C126 N11 C125 2.8(15) . . . . ?
C115 C116 N12 C112 0(2) . . . . ?
C113 C112 N12 C116 -1(3) . . . . ?
C97 C96 N13 C100 3(2) . . . . ?
C99 C100 N13 C96 -4(2) . . . . ?
O2 C24 O1 Co2 -13.8(16) . . . . ?
C25 C24 O1 Co2 164.6(8) . . . . ?
O1 C24 O2 Co4 -49.0(11) . . . . ?
C25 C24 O2 Co4 132.6(6) . . . . ?
O4 C44 O3 Co4 -2.5(10) . . . . ?
C27 C44 O3 Co4 177.0(4) 4_566 . . . ?
O17 C45 O5 Co4 -32.0(13) 4_565 . . . ?
C12 C45 O5 Co4 145.8(6) 4_565 . . . ?
O7 C14 O6 Co2 -148.6(6) . . . . ?
C13 C14 O6 Co2 34.7(11) . . . . ?
C7 C6 O8 C8 0.0(11) . . . . ?
C5 C6 O8 C8 -179.7(7) . . . . ?
C9 C8 O8 C6 -81.6(9) . . . . ?
C13 C8 O8 C6 103.2(8) . . . . ?
O10 C1 O9 Co1 6.0(9) . . . . ?
C2 C1 O9 Co1 -173.3(4) . . . . ?
O9 C1 O10 Co3 81(2) . . . . ?
C2 C1 O10 Co3 -99(2) . . . . ?
O12 C21 O11 Co3 -151.8(7) . . . . ?
C20 C21 O11 Co3 29.8(12) . . . . ?
O16 C22 O13 Co3 172.5(5) 4_575 . . . ?
C19 C22 O13 Co3 -13.0(11) . . . . ?
O15 C128 O14 Co1 10(2) . . . . ?
C4 C128 O14 Co1 -169.5(14) 4_576 . . . ?
O14 C128 O15 Co3 13.1(15) . . . . ?
C4 C128 O15 Co3 -166.9(6) 4_576 . . . ?
C29 C23 O73 C15 164.1(7) 4_576 . . . ?
C28 C23 O73 C15 -17.5(11) 4_576 . . . ?
C20 C15 O73 C23 116.7(8) . . . . ?
C16 C15 O73 C23 -69.2(10) . . . . ?

_cod_database_fobs_code 2108687
