#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220015.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_7220015
loop_
_publ_author_name
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Kang, Da-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A family of coordination polymers assembled with a flexible
 hexacarboxylate ligand and auxiliary N-donor ligands: syntheses,
 structures, and physical properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/C5CE00181A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C79 H58 Co2 N4 Na O19.50'
_chemical_formula_sum            'C79 H58 Co2 N4 Na O19.5'
_chemical_formula_weight         1516.14
_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
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.673(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3700(12)
_cell_length_b                   28.431(2)
_cell_length_c                   17.883(2)
_cell_measurement_reflns_used    6952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2077
_cell_measurement_theta_min      2.8972
_cell_volume                     7179.8(11)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.8667
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         13032
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                8026
_reflns_number_total             13032
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00181a2.cif
_cod_data_source_block           Compound-6
_cod_depositor_comments
'Adding full bibliography for 7220010--7220018.cif.'
_cod_original_cell_volume        7179.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C79 H58 Co2 N4 Na O19.50'
_cod_database_code               7220015
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
Co1 Co 0.13656(4) 0.134658(18) 0.44267(3) 0.03640(16) Uani 1 1 d .
Co2 Co 0.51161(3) 0.149202(18) 0.53366(3) 0.03452(16) Uani 1 1 d .
Na1 Na 0.33179(9) 0.16695(5) 1.39110(8) 0.0363(4) Uani 1 1 d .
C1 C 0.2620(3) 0.03582(13) 0.9253(2) 0.0322(9) Uani 1 1 d .
C2 C 0.2247(2) -0.00889(13) 0.9313(2) 0.0338(9) Uani 1 1 d .
C3 C 0.2652(3) -0.03882(13) 0.9909(2) 0.0342(9) Uani 1 1 d .
C4 C 0.3462(3) -0.02511(13) 1.0418(2) 0.0348(9) Uani 1 1 d .
C5 C 0.3868(2) 0.01924(13) 1.0333(2) 0.0335(9) Uani 1 1 d .
C6 C 0.3433(3) 0.05004(13) 0.9764(2) 0.0341(9) Uani 1 1 d .
C7 C 0.2118(3) 0.06968(15) 0.8668(2) 0.0419(10) Uani 1 1 d .
H7A H 0.1464 0.0601 0.8504 0.050 Uiso 1 1 calc R
H7B H 0.2126 0.1010 0.8883 0.050 Uiso 1 1 calc R
C8 C 0.1411(3) -0.02576(15) 0.8739(2) 0.0410(10) Uani 1 1 d .
H8A H 0.1403 -0.0106 0.8252 0.049 Uiso 1 1 calc R
H8B H 0.1447 -0.0595 0.8671 0.049 Uiso 1 1 calc R
C9 C 0.2157(3) -0.08538(13) 0.9987(2) 0.0403(10) Uani 1 1 d .
H9A H 0.2373 -0.0987 1.0489 0.048 Uiso 1 1 calc R
H9B H 0.1477 -0.0809 0.9912 0.048 Uiso 1 1 calc R
C10 C 0.3899(3) -0.05706(13) 1.1063(2) 0.0443(10) Uani 1 1 d .
H10A H 0.4501 -0.0444 1.1321 0.053 Uiso 1 1 calc R
H10B H 0.3483 -0.0600 1.1430 0.053 Uiso 1 1 calc R
C11 C 0.4752(3) 0.03393(15) 1.0873(2) 0.0410(10) Uani 1 1 d .
H11A H 0.5205 0.0083 1.0940 0.049 Uiso 1 1 calc R
H11B H 0.5039 0.0606 1.0664 0.049 Uiso 1 1 calc R
C12 C 0.3815(3) 0.09900(13) 0.9714(2) 0.0434(10) Uani 1 1 d .
H12A H 0.4499 0.0983 0.9767 0.052 Uiso 1 1 calc R
H12B H 0.3548 0.1132 0.9229 0.052 Uiso 1 1 calc R
C13 C 0.2278(3) 0.10180(14) 0.7472(2) 0.0385(10) Uani 1 1 d .
C14 C 0.1493(3) 0.12999(16) 0.7456(3) 0.0504(11) Uani 1 1 d .
H14 H 0.1131 0.1276 0.7835 0.060 Uiso 1 1 calc R
C15 C 0.1254(3) 0.16182(16) 0.6868(3) 0.0541(12) Uani 1 1 d .
H15 H 0.0725 0.1808 0.6854 0.065 Uiso 1 1 calc R
C16 C 0.1783(3) 0.16610(15) 0.6299(3) 0.0446(11) Uani 1 1 d .
H16 H 0.1618 0.1882 0.5914 0.054 Uiso 1 1 calc R
C17 C 0.2559(3) 0.13723(13) 0.6308(2) 0.0355(9) Uani 1 1 d .
C18 C 0.2808(3) 0.10502(14) 0.6900(2) 0.0378(10) Uani 1 1 d .
H18 H 0.3332 0.0856 0.6911 0.045 Uiso 1 1 calc R
C19 C 0.3124(3) 0.14117(13) 0.5689(2) 0.0340(9) Uani 1 1 d .
C20 C -0.0256(3) -0.03376(15) 0.8664(2) 0.0425(10) Uani 1 1 d .
C21 C -0.1001(3) -0.02954(19) 0.9041(3) 0.0676(15) Uani 1 1 d .
H21 H -0.0927 -0.0134 0.9501 0.081 Uiso 1 1 calc R
C22 C -0.1867(3) -0.0497(2) 0.8728(3) 0.0822(19) Uani 1 1 d .
H22 H -0.2371 -0.0477 0.8987 0.099 Uiso 1 1 calc R
C23 C -0.1986(3) -0.07244(18) 0.8042(3) 0.0581(13) Uani 1 1 d .
H23 H -0.2568 -0.0857 0.7836 0.070 Uiso 1 1 calc R
C24 C -0.1250(3) -0.07563(14) 0.7660(2) 0.0394(10) Uani 1 1 d .
C25 C -0.0380(3) -0.05630(14) 0.7975(2) 0.0404(10) Uani 1 1 d .
H25 H 0.0123 -0.0586 0.7717 0.049 Uiso 1 1 calc R
C26 C -0.1382(3) -0.09879(14) 0.6892(2) 0.0429(11) Uani 1 1 d .
C27 C 0.1949(3) -0.15858(13) 0.9311(2) 0.0411(10) Uani 1 1 d .
C28 C 0.2039(3) -0.18204(15) 0.8652(3) 0.0518(11) Uani 1 1 d .
H28 H 0.2369 -0.1684 0.8306 0.062 Uiso 1 1 calc R
C29 C 0.1638(4) -0.22583(16) 0.8511(3) 0.0582(13) Uani 1 1 d .
H29 H 0.1688 -0.2415 0.8064 0.070 Uiso 1 1 calc R
C30 C 0.1164(3) -0.24657(15) 0.9026(3) 0.0508(12) Uani 1 1 d .
H30 H 0.0894 -0.2762 0.8926 0.061 Uiso 1 1 calc R
C31 C 0.1088(3) -0.22368(13) 0.9687(2) 0.0391(10) Uani 1 1 d .
C32 C 0.1459(3) -0.17904(13) 0.9832(2) 0.0405(10) Uani 1 1 d .
H32 H 0.1384 -0.1630 1.0270 0.049 Uiso 1 1 calc R
C33 C 0.4249(3) -0.13987(13) 1.1230(2) 0.0382(10) Uani 1 1 d .
C34 C 0.3800(3) -0.18176(14) 1.0995(2) 0.0415(10) Uani 1 1 d .
H34 H 0.3316 -0.1823 1.0570 0.050 Uiso 1 1 calc R
C35 C 0.4068(3) -0.22288(14) 1.1390(2) 0.0394(10) Uani 1 1 d .
C36 C 0.4757(3) -0.22086(16) 1.2032(3) 0.0591(14) Uani 1 1 d .
H36 H 0.4945 -0.2482 1.2304 0.071 Uiso 1 1 calc R
C37 C 0.5170(4) -0.17870(16) 1.2276(3) 0.0667(16) Uani 1 1 d .
H37 H 0.5626 -0.1777 1.2719 0.080 Uiso 1 1 calc R
C38 C 0.4921(3) -0.13804(15) 1.1880(3) 0.0517(12) Uani 1 1 d .
H38 H 0.5205 -0.1096 1.2049 0.062 Uiso 1 1 calc R
C39 C 0.3558(3) -0.26847(15) 1.1138(2) 0.0414(10) Uani 1 1 d .
C40 C 0.4675(3) 0.19954(14) 1.1856(3) 0.0484(11) Uani 1 1 d .
C41 C 0.4062(3) 0.16828(14) 1.1429(3) 0.0447(11) Uani 1 1 d .
H41 H 0.3581 0.1544 1.1636 0.054 Uiso 1 1 calc R
C42 C 0.4159(3) 0.15742(14) 1.0693(3) 0.0449(11) Uani 1 1 d .
C43 C 0.4865(4) 0.17881(17) 1.0384(3) 0.0678(15) Uani 1 1 d .
H43 H 0.4922 0.1724 0.9884 0.081 Uiso 1 1 calc R
C44 C 0.5479(4) 0.20943(19) 1.0811(3) 0.0818(19) Uani 1 1 d .
H44 H 0.5951 0.2238 1.0599 0.098 Uiso 1 1 calc R
C45 C 0.5405(4) 0.21911(17) 1.1550(3) 0.0653(14) Uani 1 1 d .
H45 H 0.5845 0.2388 1.1845 0.078 Uiso 1 1 calc R
C46 C 0.4522(3) 0.21064(15) 1.2632(3) 0.0480(11) Uani 1 1 d .
C47 C 0.5674(3) 0.10070(13) 1.3356(2) 0.0363(9) Uani 1 1 d .
C48 C 0.4993(3) 0.08129(13) 1.2788(2) 0.0336(9) Uani 1 1 d .
H48 H 0.4368 0.0791 1.2856 0.040 Uiso 1 1 calc R
C49 C 0.5240(3) 0.06518(14) 1.2121(2) 0.0378(10) Uani 1 1 d .
C50 C 0.6174(3) 0.06912(16) 1.2014(3) 0.0510(12) Uani 1 1 d .
H50 H 0.6346 0.0583 1.1569 0.061 Uiso 1 1 calc R
C51 C 0.6838(3) 0.08936(19) 1.2580(3) 0.0595(13) Uani 1 1 d .
H51 H 0.7459 0.0925 1.2506 0.071 Uiso 1 1 calc R
C52 C 0.6605(3) 0.10481(16) 1.3243(3) 0.0501(12) Uani 1 1 d .
H52 H 0.7065 0.1180 1.3619 0.060 Uiso 1 1 calc R
C53 C 0.5422(3) 0.11724(13) 1.4081(2) 0.0361(9) Uani 1 1 d .
C54 C 0.0609(3) -0.24743(14) 1.0270(3) 0.0421(10) Uani 1 1 d .
C55 C 0.6359(3) 0.22493(16) 0.6321(3) 0.0569(13) Uani 1 1 d .
H55 H 0.6015 0.2472 0.6002 0.068 Uiso 1 1 calc R
C56 C 0.7075(4) 0.24033(19) 0.6908(3) 0.0697(15) Uani 1 1 d .
H56 H 0.7195 0.2723 0.6977 0.084 Uiso 1 1 calc R
C57 C 0.7586(4) 0.2091(2) 0.7370(3) 0.0720(16) Uani 1 1 d .
H57 H 0.8062 0.2194 0.7760 0.086 Uiso 1 1 calc R
C58 C 0.7404(3) 0.16043(19) 0.7266(3) 0.0550(13) Uani 1 1 d .
C59 C 0.6676(3) 0.14789(15) 0.6666(2) 0.0408(10) Uani 1 1 d .
C60 C 0.6448(3) 0.09920(14) 0.6525(2) 0.0403(10) Uani 1 1 d .
C61 C 0.6970(3) 0.06445(18) 0.6981(3) 0.0535(12) Uani 1 1 d .
C62 C 0.7719(3) 0.0788(2) 0.7575(3) 0.0709(16) Uani 1 1 d .
H62 H 0.8071 0.0561 0.7877 0.085 Uiso 1 1 calc R
C63 C 0.7926(3) 0.1238(2) 0.7706(3) 0.0685(16) Uani 1 1 d .
H63 H 0.8424 0.1319 0.8095 0.082 Uiso 1 1 calc R
C64 C 0.6703(4) 0.01746(19) 0.6805(3) 0.0681(15) Uani 1 1 d .
H64 H 0.7030 -0.0069 0.7086 0.082 Uiso 1 1 calc R
C65 C 0.5979(4) 0.00758(17) 0.6235(3) 0.0668(14) Uani 1 1 d .
H65 H 0.5799 -0.0234 0.6124 0.080 Uiso 1 1 calc R
C66 C 0.5499(3) 0.04432(15) 0.5811(3) 0.0543(12) Uani 1 1 d .
H66 H 0.5001 0.0371 0.5416 0.065 Uiso 1 1 calc R
C67 C 0.2336(4) 0.03741(17) 0.4927(3) 0.0626(14) Uani 1 1 d .
H67 H 0.2789 0.0456 0.4640 0.075 Uiso 1 1 calc R
C68 C 0.2428(5) -0.0058(2) 0.5314(4) 0.090(2) Uani 1 1 d .
H68 H 0.2935 -0.0255 0.5283 0.108 Uiso 1 1 calc R
C69 C 0.1778(5) -0.0185(2) 0.5733(4) 0.0856(19) Uani 1 1 d .
H69 H 0.1834 -0.0471 0.5989 0.103 Uiso 1 1 calc R
C70 C 0.1033(4) 0.01107(18) 0.5780(3) 0.0654(15) Uani 1 1 d .
C71 C 0.0986(3) 0.05386(15) 0.5378(2) 0.0494(12) Uani 1 1 d .
C72 C 0.0241(3) 0.08663(16) 0.5410(3) 0.0501(11) Uani 1 1 d .
C73 C -0.0455(4) 0.0752(2) 0.5841(3) 0.0761(16) Uani 1 1 d .
C74 C -0.0394(5) 0.0317(3) 0.6234(4) 0.092(2) Uani 1 1 d .
H74 H -0.0852 0.0244 0.6522 0.110 Uiso 1 1 calc R
C75 C 0.0286(5) 0.0015(2) 0.6206(3) 0.086(2) Uani 1 1 d .
H75 H 0.0292 -0.0268 0.6466 0.104 Uiso 1 1 calc R
C76 C -0.0451(4) 0.1569(2) 0.5041(3) 0.0739(16) Uani 1 1 d .
H76 H -0.0458 0.1849 0.4773 0.089 Uiso 1 1 calc R
C77 C -0.1170(5) 0.1486(3) 0.5448(5) 0.112(3) Uani 1 1 d .
H77 H -0.1647 0.1708 0.5449 0.135 Uiso 1 1 calc R
C78 C -0.1167(5) 0.1080(3) 0.5841(5) 0.118(3) Uani 1 1 d .
H78 H -0.1647 0.1020 0.6113 0.142 Uiso 1 1 calc R
O1 O 0.05779(18) -0.01391(10) 0.90258(16) 0.0492(8) Uani 1 1 d .
O2 O 0.2397(2) -0.11588(9) 0.94111(17) 0.0485(7) Uani 1 1 d .
O3 O 0.4036(2) -0.10192(9) 1.07385(16) 0.0470(7) Uani 1 1 d .
O4 O 0.45217(17) 0.04642(10) 1.15928(15) 0.0432(7) Uani 1 1 d .
O5 O 0.3544(2) 0.12476(10) 1.03236(18) 0.0535(8) Uani 1 1 d .
O6 O 0.2601(2) 0.06956(10) 0.80340(16) 0.0482(7) Uani 1 1 d .
O7 O -0.0675(2) -0.10103(11) 0.65667(17) 0.0531(8) Uani 1 1 d .
O8 O -0.2163(2) -0.11337(12) 0.65805(18) 0.0625(9) Uani 1 1 d .
O9 O 0.46055(18) 0.11073(9) 1.42321(15) 0.0390(6) Uani 1 1 d .
O10 O 0.60509(19) 0.13798(10) 1.45581(17) 0.0480(7) Uani 1 1 d .
O11 O 0.3911(2) 0.19142(11) 1.29012(18) 0.0603(9) Uani 1 1 d .
O12 O 0.5072(2) 0.24347(12) 1.2980(2) 0.0746(10) Uani 1 1 d .
H12 H 0.4948 0.2478 1.3404 0.112 Uiso 1 1 calc R
O13 O 0.0445(2) -0.22291(10) 1.08184(19) 0.0577(8) Uani 1 1 d .
O14 O 0.0411(2) -0.29011(9) 1.01995(16) 0.0472(7) Uani 1 1 d .
O15 O 0.40083(18) 0.13492(9) 0.58763(15) 0.0412(7) Uani 1 1 d .
O16 O 0.27130(18) 0.15067(10) 0.50268(15) 0.0419(7) Uani 1 1 d .
O17 O 0.2712(2) -0.27102(11) 1.1151(2) 0.0708(10) Uani 1 1 d .
O18 O 0.4050(2) -0.30024(10) 1.09142(19) 0.0569(9) Uani 1 1 d .
N1 N 0.5724(2) 0.08910(11) 0.59473(19) 0.0406(8) Uani 1 1 d .
N2 N 0.6152(2) 0.17966(12) 0.6202(2) 0.0429(8) Uani 1 1 d .
N3 N 0.1638(2) 0.06651(12) 0.4953(2) 0.0429(9) Uani 1 1 d .
N4 N 0.0239(2) 0.12686(13) 0.5016(2) 0.0490(9) Uani 1 1 d .
O1W O 0.1173(7) -0.1299(3) 0.6777(6) 0.119(3) Uani 0.50 1 d PU
O19 O 0.0231(5) 0.1317(2) 0.9057(4) 0.0726(19) Uani 0.50 1 d PU
C80 C 0.0546(9) 0.1176(4) 0.9735(8) 0.089(4) Uani 0.50 1 d PU
C79 C 0.1170(11) 0.1505(6) 1.0287(10) 0.120(5) Uani 0.50 1 d PU
O2W O -0.2466(17) 0.2591(9) 0.3850(16) 0.154(8) Uani 0.25 1 d PU
O3W O -0.2812(17) 0.2323(9) 0.4540(16) 0.154(8) Uiso 0.25 1 d P
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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O18 Co1 O16 98.69(12) 2_556 .
O18 Co1 O7 95.48(13) 2_556 3_556
O16 Co1 O7 141.71(13) . 3_556
O18 Co1 N4 92.08(14) 2_556 .
O16 Co1 N4 119.57(13) . .
O7 Co1 N4 95.11(14) 3_556 .
O18 Co1 N3 168.94(14) 2_556 .
O16 Co1 N3 83.99(11) . .
O7 Co1 N3 88.80(12) 3_556 .
N4 Co1 N3 77.36(14) . .
O18 Co1 O8 99.34(13) 2_556 3_556
O16 Co1 O8 85.06(11) . 3_556
O7 Co1 O8 57.53(11) 3_556 3_556
N4 Co1 O8 151.04(12) . 3_556
N3 Co1 O8 91.57(13) . 3_556
O18 Co1 Na1 82.93(10) 2_556 1_554
O16 Co1 Na1 46.70(8) . 1_554
O7 Co1 Na1 100.77(10) 3_556 1_554
N4 Co1 Na1 163.72(10) . 1_554
N3 Co1 Na1 106.33(10) . 1_554
O8 Co1 Na1 45.20(7) 3_556 1_554
O15 Co2 O14 97.77(11) . 2_556
O15 Co2 N2 103.81(12) . .
O14 Co2 N2 98.40(12) 2_556 .
O15 Co2 N1 83.12(12) . .
O14 Co2 N1 176.12(12) 2_556 .
N2 Co2 N1 77.73(13) . .
O15 Co2 O10 156.50(11) . 1_554
O14 Co2 O10 92.48(12) 2_556 1_554
N2 Co2 O10 95.48(12) . 1_554
N1 Co2 O10 88.07(12) . 1_554
O15 Co2 O9 99.27(10) . 1_554
O14 Co2 O9 88.08(10) 2_556 1_554
N2 Co2 O9 154.88(12) . 1_554
N1 Co2 O9 95.51(11) . 1_554
O10 Co2 O9 59.86(10) 1_554 1_554
O15 Co2 Na1 80.18(8) . 1_554
O14 Co2 Na1 49.03(8) 2_556 1_554
N2 Co2 Na1 147.13(10) . 1_554
N1 Co2 Na1 134.82(9) . 1_554
O10 Co2 Na1 90.93(8) 1_554 1_554
O9 Co2 Na1 47.18(7) 1_554 1_554
O11 Na1 O17 93.46(13) . 2_557
O11 Na1 O8 104.60(13) . 3_557
O17 Na1 O8 94.42(14) 2_557 3_557
O11 Na1 O16 173.08(13) . 1_556
O17 Na1 O16 81.76(12) 2_557 1_556
O8 Na1 O16 80.86(12) 3_557 1_556
O11 Na1 O9 90.45(12) . .
O17 Na1 O9 166.79(14) 2_557 .
O8 Na1 O9 96.80(12) 3_557 .
O16 Na1 O9 93.13(10) 1_556 .
O11 Na1 O14 91.07(12) . 2_557
O17 Na1 O14 92.55(12) 2_557 2_557
O8 Na1 O14 162.40(13) 3_557 2_557
O16 Na1 O14 84.17(10) 1_556 2_557
O9 Na1 O14 74.75(9) . 2_557
O11 Na1 C54 84.65(13) . 2_557
O17 Na1 C54 71.29(12) 2_557 2_557
O8 Na1 C54 163.66(14) 3_557 2_557
O16 Na1 C54 89.06(12) 1_556 2_557
O9 Na1 C54 96.56(10) . 2_557
O14 Na1 C54 22.70(9) 2_557 2_557
O11 Na1 Co1 142.52(10) . 1_556
O17 Na1 Co1 69.32(9) 2_557 1_556
O8 Na1 Co1 47.27(9) 3_557 1_556
O16 Na1 Co1 39.86(6) 1_556 1_556
O9 Na1 Co1 114.02(8) . 1_556
O14 Na1 Co1 121.64(9) 2_557 1_556
C54 Na1 Co1 117.96(10) 2_557 1_556
O11 Na1 Co2 107.92(10) . 1_556
O17 Na1 Co2 123.99(11) 2_557 1_556
O8 Na1 Co2 126.63(10) 3_557 1_556
O16 Na1 Co2 71.18(7) 1_556 1_556
O9 Na1 Co2 42.93(6) . 1_556
O14 Na1 Co2 38.13(6) 2_557 1_556
C54 Na1 Co2 60.50(8) 2_557 1_556
Co1 Na1 Co2 109.29(4) 1_556 1_556
C2 C1 C6 120.0 . .
C2 C1 C7 119.7(3) . .
C6 C1 C7 120.2(3) . .
C1 C2 C3 120.0 . .
C1 C2 C8 120.6(3) . .
C3 C2 C8 119.4(3) . .
C4 C3 C2 120.4(3) . .
C4 C3 C9 122.1(3) . .
C2 C3 C9 117.5(3) . .
C3 C4 C5 119.5(3) . .
C3 C4 C10 120.6(3) . .
C5 C4 C10 119.9(3) . .
C6 C5 C4 120.0 . .
C6 C5 C11 120.2(3) . .
C4 C5 C11 119.7(3) . .
C5 C6 C1 119.9(3) . .
C5 C6 C12 120.2(3) . .
C1 C6 C12 119.8(3) . .
O6 C7 C1 108.0(3) . .
O6 C7 H7A 110.1 . .
C1 C7 H7A 110.1 . .
O6 C7 H7B 110.1 . .
C1 C7 H7B 110.1 . .
H7A C7 H7B 108.4 . .
O1 C8 C2 107.2(3) . .
O1 C8 H8A 110.3 . .
C2 C8 H8A 110.3 . .
O1 C8 H8B 110.3 . .
C2 C8 H8B 110.3 . .
H8A C8 H8B 108.5 . .
O2 C9 C3 106.3(3) . .
O2 C9 H9A 110.5 . .
C3 C9 H9A 110.5 . .
O2 C9 H9B 110.5 . .
C3 C9 H9B 110.5 . .
H9A C9 H9B 108.7 . .
O3 C10 C4 107.1(3) . .
O3 C10 H10A 110.3 . .
C4 C10 H10A 110.3 . .
O3 C10 H10B 110.3 . .
C4 C10 H10B 110.3 . .
H10A C10 H10B 108.5 . .
O4 C11 C5 109.7(3) . .
O4 C11 H11A 109.7 . .
C5 C11 H11A 109.7 . .
O4 C11 H11B 109.7 . .
C5 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
O5 C12 C6 106.0(3) . .
O5 C12 H12A 110.5 . .
C6 C12 H12A 110.5 . .
O5 C12 H12B 110.5 . .
C6 C12 H12B 110.5 . .
H12A C12 H12B 108.7 . .
O6 C13 C14 124.4(4) . .
O6 C13 C18 115.3(3) . .
C14 C13 C18 120.4(4) . .
C13 C14 C15 118.8(4) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C14 C15 C16 121.7(4) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 119.4(4) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 119.4(4) . .
C16 C17 C19 119.7(4) . .
C18 C17 C19 120.9(3) . .
C13 C18 C17 120.3(4) . .
C13 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
O16 C19 O15 123.7(4) . .
O16 C19 C17 119.5(3) . .
O15 C19 C17 116.8(3) . .
C25 C20 C21 119.9(4) . .
C25 C20 O1 124.9(4) . .
C21 C20 O1 115.2(4) . .
C20 C21 C22 119.2(4) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C23 C22 C21 120.6(5) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 119.6(4) . .
C23 C24 C26 120.5(4) . .
C25 C24 C26 119.8(4) . .
C20 C25 C24 120.6(4) . .
C20 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
O8 C26 O7 121.4(4) . .
O8 C26 C24 120.8(4) . .
O7 C26 C24 117.8(4) . .
O2 C27 C28 115.0(4) . .
O2 C27 C32 124.4(4) . .
C28 C27 C32 120.5(4) . .
C29 C28 C27 119.4(4) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 120.6(4) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C31 C30 C29 120.1(4) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.6(4) . .
C30 C31 C54 120.1(4) . .
C32 C31 C54 119.3(4) . .
C31 C32 C27 118.8(4) . .
C31 C32 H32 120.6 . .
C27 C32 H32 120.6 . .
C38 C33 C34 120.5(4) . .
C38 C33 O3 123.1(4) . .
C34 C33 O3 116.2(3) . .
C33 C34 C35 120.1(4) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 118.8(4) . .
C36 C35 C39 121.3(4) . .
C34 C35 C39 119.8(3) . .
C35 C36 C37 120.3(4) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C38 C37 C36 121.1(4) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C33 C38 C37 118.9(4) . .
C33 C38 H38 120.5 . .
C37 C38 H38 120.5 . .
O17 C39 O18 125.7(4) . .
O17 C39 C35 118.2(4) . .
O18 C39 C35 116.1(4) . .
C41 C40 C45 119.5(5) . .
C41 C40 C46 117.8(4) . .
C45 C40 C46 122.6(4) . .
C40 C41 C42 120.3(4) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
O5 C42 C43 124.2(4) . .
O5 C42 C41 116.2(4) . .
C43 C42 C41 119.5(4) . .
C44 C43 C42 120.1(5) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C45 120.5(5) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C44 C45 C40 119.9(4) . .
C44 C45 H45 120.1 . .
C40 C45 H45 120.1 . .
O11 C46 O12 123.7(5) . .
O11 C46 C40 121.5(4) . .
O12 C46 C40 114.7(4) . .
C48 C47 C52 119.6(4) . .
C48 C47 C53 120.8(3) . .
C52 C47 C53 119.7(4) . .
C49 C48 C47 120.2(4) . .
C49 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
O4 C49 C48 116.3(3) . .
O4 C49 C50 123.8(4) . .
C48 C49 C50 119.9(4) . .
C51 C50 C49 119.0(4) . .
C51 C50 H50 120.5 . .
C49 C50 H50 120.5 . .
C52 C51 C50 121.6(4) . .
C52 C51 H51 119.2 . .
C50 C51 H51 119.2 . .
C51 C52 C47 119.7(4) . .
C51 C52 H52 120.2 . .
C47 C52 H52 120.2 . .
O9 C53 O10 119.9(4) . .
O9 C53 C47 121.7(3) . .
O10 C53 C47 118.4(4) . .
O14 C54 O13 123.0(4) . .
O14 C54 C31 119.3(4) . .
O13 C54 C31 117.7(4) . .
O14 C54 Na1 50.82(19) . 2_547
O13 C54 Na1 102.4(3) . 2_547
C31 C54 Na1 115.2(3) . 2_547
N2 C55 C56 122.4(5) . .
N2 C55 H55 118.8 . .
C56 C55 H55 118.8 . .
C57 C56 C55 120.0 . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C56 C57 C58 120.2(4) . .
C56 C57 H57 119.9 . .
C58 C57 H57 119.9 . .
C59 C58 C57 116.3(4) . .
C59 C58 C63 118.6(5) . .
C57 C58 C63 125.0(4) . .
N2 C59 C58 123.4(4) . .
N2 C59 C60 116.9(3) . .
C58 C59 C60 119.6(4) . .
N1 C60 C61 123.1(4) . .
N1 C60 C59 117.2(3) . .
C61 C60 C59 119.8(4) . .
C60 C61 C64 116.3(4) . .
C60 C61 C62 118.6(5) . .
C64 C61 C62 125.1(5) . .
C63 C62 C61 121.5(5) . .
C63 C62 H62 119.2 . .
C61 C62 H62 119.2 . .
C62 C63 C58 121.8(4) . .
C62 C63 H63 119.1 . .
C58 C63 H63 119.1 . .
C65 C64 C61 120.5(4) . .
C65 C64 H64 119.8 . .
C61 C64 H64 119.8 . .
C64 C65 C66 119.4(5) . .
C64 C65 H65 120.3 . .
C66 C65 H65 120.3 . .
N1 C66 C65 122.6(4) . .
N1 C66 H66 118.7 . .
C65 C66 H66 118.7 . .
N3 C67 C68 122.6(5) . .
N3 C67 H67 118.7 . .
C68 C67 H67 118.7 . .
C69 C68 C67 119.8(6) . .
C69 C68 H68 120.1 . .
C67 C68 H68 120.1 . .
C68 C69 C70 119.7(5) . .
C68 C69 H69 120.1 . .
C70 C69 H69 120.1 . .
C69 C70 C71 117.5(6) . .
C69 C70 C75 125.2(6) . .
C71 C70 C75 117.3(6) . .
N3 C71 C70 122.7(5) . .
N3 C71 C72 116.7(4) . .
C70 C71 C72 120.6(5) . .
N4 C72 C73 123.5(5) . .
N4 C72 C71 117.5(4) . .
C73 C72 C71 119.0(5) . .
C78 C73 C72 116.3(6) . .
C78 C73 C74 124.5(6) . .
C72 C73 C74 119.2(6) . .
C75 C74 C73 122.0(6) . .
C75 C74 H74 119.0 . .
C73 C74 H74 119.0 . .
C74 C75 C70 121.9(6) . .
C74 C75 H75 119.0 . .
C70 C75 H75 119.0 . .
N4 C76 C77 123.1(6) . .
N4 C76 H76 118.4 . .
C77 C76 H76 118.4 . .
C78 C77 C76 119.0(6) . .
C78 C77 H77 120.5 . .
C76 C77 H77 120.5 . .
C77 C78 C73 120.5(6) . .
C77 C78 H78 119.8 . .
C73 C78 H78 119.8 . .
C20 O1 C8 116.8(3) . .
C27 O2 C9 117.3(3) . .
C33 O3 C10 117.8(3) . .
C49 O4 C11 116.5(3) . .
C42 O5 C12 118.4(3) . .
C13 O6 C7 115.4(3) . .
C26 O7 Co1 96.7(2) . 3_556
C26 O8 Na1 158.3(3) . 3_557
C26 O8 Co1 84.3(3) . 3_556
Na1 O8 Co1 87.54(11) 3_557 3_556
C53 O9 Co2 87.2(2) . 1_556
C53 O9 Na1 123.3(2) . .
Co2 O9 Na1 89.88(10) 1_556 .
C53 O10 Co2 93.0(2) . 1_556
C46 O11 Na1 150.8(3) . .
C46 O12 H12 109.5 . .
C54 O14 Co2 157.5(3) . 2_546
C54 O14 Na1 106.5(2) . 2_547
Co2 O14 Na1 92.84(10) 2_546 2_547
C19 O15 Co2 132.7(3) . .
C19 O16 Co1 132.2(3) . .
C19 O16 Na1 131.2(2) . 1_554
Co1 O16 Na1 93.43(10) . 1_554
C39 O17 Na1 132.9(3) . 2_547
C39 O18 Co1 127.4(3) . 2_546
C66 N1 C60 118.1(4) . .
C66 N1 Co2 127.9(3) . .
C60 N1 Co2 114.0(3) . .
C55 N2 C59 117.7(4) . .
C55 N2 Co2 128.2(3) . .
C59 N2 Co2 114.1(3) . .
C67 N3 C71 117.7(4) . .
C67 N3 Co1 129.2(3) . .
C71 N3 Co1 113.1(3) . .
C76 N4 C72 117.6(4) . .
C76 N4 Co1 127.2(4) . .
C72 N4 Co1 115.3(3) . .
O19 C80 C79 119.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O18 2.005(3) 2_556
Co1 O16 2.083(2) .
Co1 O7 2.098(3) 3_556
Co1 N4 2.100(4) .
Co1 N3 2.158(3) .
Co1 O8 2.385(4) 3_556
Co1 Na1 3.2438(16) 1_554
Co2 O15 2.049(3) .
Co2 O14 2.049(3) 2_556
Co2 N2 2.123(3) .
Co2 N1 2.127(3) .
Co2 O10 2.130(3) 1_554
Co2 O9 2.258(3) 1_554
Co2 Na1 3.3153(14) 1_554
Na1 O11 2.246(4) .
Na1 O17 2.292(3) 2_557
Na1 O8 2.304(3) 3_557
Na1 O16 2.365(3) 1_556
Na1 O9 2.432(3) .
Na1 O14 2.506(3) 2_557
Na1 C54 3.101(4) 2_557
Na1 Co1 3.2438(15) 1_556
Na1 Co2 3.3153(14) 1_556
C1 C2 1.391(5) .
C1 C6 1.402(5) .
C1 C7 1.505(5) .
C2 C3 1.404(5) .
C2 C8 1.506(5) .
C3 C4 1.393(5) .
C3 C9 1.522(5) .
C4 C5 1.409(5) .
C4 C10 1.511(5) .
C5 C6 1.399(5) .
C5 C11 1.506(5) .
C6 C12 1.505(5) .
C7 O6 1.434(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O1 1.428(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O2 1.437(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O3 1.430(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O4 1.432(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O5 1.426(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O6 1.376(5) .
C13 C14 1.381(6) .
C13 C18 1.386(6) .
C14 C15 1.382(6) .
C14 H14 0.9300 .
C15 C16 1.383(6) .
C15 H15 0.9300 .
C16 C17 1.382(6) .
C16 H16 0.9300 .
C17 C18 1.396(5) .
C17 C19 1.492(6) .
C18 H18 0.9300 .
C19 O16 1.251(4) .
C19 O15 1.265(4) .
C20 C25 1.371(6) .
C20 C21 1.372(6) .
C20 O1 1.373(5) .
C21 C22 1.390(7) .
C21 H21 0.9300 .
C22 C23 1.370(7) .
C22 H22 0.9300 .
C23 C24 1.364(6) .
C23 H23 0.9300 .
C24 C25 1.386(5) .
C24 C26 1.504(6) .
C25 H25 0.9300 .
C26 O8 1.229(5) .
C26 O7 1.263(5) .
C27 O2 1.371(5) .
C27 C28 1.381(6) .
C27 C32 1.395(6) .
C28 C29 1.375(6) .
C28 H28 0.9300 .
C29 C30 1.375(6) .
C29 H29 0.9300 .
C30 C31 1.371(6) .
C30 H30 0.9300 .
C31 C32 1.382(5) .
C31 C54 1.512(6) .
C32 H32 0.9300 .
C33 C38 1.368(5) .
C33 C34 1.383(5) .
C33 O3 1.389(5) .
C34 C35 1.384(6) .
C34 H34 0.9300 .
C35 C36 1.371(6) .
C35 C39 1.516(6) .
C36 C37 1.372(6) .
C36 H36 0.9300 .
C37 C38 1.369(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 O17 1.223(5) .
C39 O18 1.257(5) .
C40 C41 1.379(6) .
C40 C45 1.387(7) .
C40 C46 1.479(7) .
C41 C42 1.384(6) .
C41 H41 0.9300 .
C42 O5 1.365(5) .
C42 C43 1.383(6) .
C43 C44 1.368(7) .
C43 H43 0.9300 .
C44 C45 1.373(7) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 O11 1.207(5) .
C46 O12 1.304(5) .
C47 C48 1.388(5) .
C47 C52 1.394(6) .
C47 C53 1.486(6) .
C48 C49 1.383(5) .
C48 H48 0.9300 .
C49 O4 1.372(4) .
C49 C50 1.395(6) .
C50 C51 1.381(6) .
C50 H50 0.9300 .
C51 C52 1.364(6) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 O9 1.266(5) .
C53 O10 1.267(4) .
C54 O14 1.248(5) .
C54 O13 1.260(5) .
C54 Na1 3.101(4) 2_547
C55 N2 1.330(5) .
C55 C56 1.396(7) .
C55 H55 0.9300 .
C56 C57 1.337(7) .
C56 H56 0.9300 .
C57 C58 1.413(7) .
C57 H57 0.9300 .
C58 C59 1.399(6) .
C58 C63 1.430(7) .
C59 N2 1.356(5) .
C59 C60 1.434(6) .
C60 N1 1.354(5) .
C60 C61 1.406(6) .
C61 C64 1.409(7) .
C61 C62 1.424(7) .
C62 C63 1.326(8) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C65 1.345(7) .
C64 H64 0.9300 .
C65 C66 1.396(7) .
C65 H65 0.9300 .
C66 N1 1.325(5) .
C66 H66 0.9300 .
C67 N3 1.307(6) .
C67 C68 1.404(7) .
C67 H67 0.9300 .
C68 C69 1.350(9) .
C68 H68 0.9300 .
C69 C70 1.375(8) .
C69 H69 0.9300 .
C70 C71 1.408(6) .
C70 C75 1.452(8) .
C71 N3 1.361(6) .
C71 C72 1.428(6) .
C72 N4 1.343(5) .
C72 C73 1.410(7) .
C73 C78 1.384(9) .
C73 C74 1.416(9) .
C74 C75 1.309(9) .
C74 H74 0.9300 .
C75 H75 0.9300 .
C76 N4 1.315(6) .
C76 C77 1.390(9) .
C76 H76 0.9300 .
C77 C78 1.353(10) .
C77 H77 0.9300 .
C78 H78 0.9300 .
O7 Co1 2.098(3) 3_556
O8 Na1 2.304(3) 3_557
O8 Co1 2.385(4) 3_556
O9 Co2 2.258(3) 1_556
O10 Co2 2.130(3) 1_556
O12 H12 0.8200 .
O14 Co2 2.049(3) 2_546
O14 Na1 2.506(3) 2_547
O16 Na1 2.365(3) 1_554
O17 Na1 2.292(3) 2_547
O18 Co1 2.005(3) 2_546
O19 C80 1.277(14) .
C80 C79 1.526(19) .
O2W O3W 1.60(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12 O13 0.82 1.80 2.583(5) 159.7 2_557
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_4
C6 C1 C2 C3 3.5(6) . .
C7 C1 C2 C3 -173.1(4) . .
C6 C1 C2 C8 -176.2(3) . .
C7 C1 C2 C8 7.2(5) . .
C1 C2 C3 C4 -3.7(6) . .
C8 C2 C3 C4 175.9(4) . .
C1 C2 C3 C9 174.4(3) . .
C8 C2 C3 C9 -6.0(5) . .
C2 C3 C4 C5 0.4(6) . .
C9 C3 C4 C5 -177.6(4) . .
C2 C3 C4 C10 179.7(4) . .
C9 C3 C4 C10 1.7(6) . .
C3 C4 C5 C6 3.1(6) . .
C10 C4 C5 C6 -176.2(4) . .
C3 C4 C5 C11 -178.9(3) . .
C10 C4 C5 C11 1.8(6) . .
C4 C5 C6 C1 -3.3(5) . .
C11 C5 C6 C1 178.7(4) . .
C4 C5 C6 C12 174.6(4) . .
C11 C5 C6 C12 -3.4(5) . .
C2 C1 C6 C5 0.0(6) . .
C7 C1 C6 C5 176.6(3) . .
C2 C1 C6 C12 -177.9(4) . .
C7 C1 C6 C12 -1.3(5) . .
C2 C1 C7 O6 -100.8(4) . .
C6 C1 C7 O6 82.6(4) . .
C1 C2 C8 O1 -91.6(4) . .
C3 C2 C8 O1 88.8(4) . .
C4 C3 C9 O2 -104.7(4) . .
C2 C3 C9 O2 77.3(4) . .
C3 C4 C10 O3 52.2(5) . .
C5 C4 C10 O3 -128.6(4) . .
C6 C5 C11 O4 103.0(4) . .
C4 C5 C11 O4 -75.0(4) . .
C5 C6 C12 O5 -74.3(4) . .
C1 C6 C12 O5 103.6(4) . .
O6 C13 C14 C15 178.5(4) . .
C18 C13 C14 C15 -0.9(6) . .
C13 C14 C15 C16 -0.2(7) . .
C14 C15 C16 C17 1.4(7) . .
C15 C16 C17 C18 -1.5(6) . .
C15 C16 C17 C19 179.1(4) . .
O6 C13 C18 C17 -178.7(3) . .
C14 C13 C18 C17 0.8(6) . .
C16 C17 C18 C13 0.4(5) . .
C19 C17 C18 C13 179.9(3) . .
C16 C17 C19 O16 -34.9(5) . .
C18 C17 C19 O16 145.7(4) . .
C16 C17 C19 O15 144.5(4) . .
C18 C17 C19 O15 -34.9(5) . .
C25 C20 C21 C22 2.1(8) . .
O1 C20 C21 C22 -178.3(5) . .
C20 C21 C22 C23 -1.6(9) . .
C21 C22 C23 C24 0.1(9) . .
C22 C23 C24 C25 0.9(7) . .
C22 C23 C24 C26 -177.5(5) . .
C21 C20 C25 C24 -1.1(7) . .
O1 C20 C25 C24 179.4(4) . .
C23 C24 C25 C20 -0.4(6) . .
C26 C24 C25 C20 177.9(4) . .
C23 C24 C26 O8 3.2(6) . .
C25 C24 C26 O8 -175.2(4) . .
C23 C24 C26 O7 -179.5(4) . .
C25 C24 C26 O7 2.1(6) . .
O2 C27 C28 C29 178.1(4) . .
C32 C27 C28 C29 0.3(6) . .
C27 C28 C29 C30 -1.1(7) . .
C28 C29 C30 C31 -0.1(7) . .
C29 C30 C31 C32 2.1(6) . .
C29 C30 C31 C54 -177.0(4) . .
C30 C31 C32 C27 -2.8(6) . .
C54 C31 C32 C27 176.3(3) . .
O2 C27 C32 C31 -175.9(4) . .
C28 C27 C32 C31 1.6(6) . .
C38 C33 C34 C35 -4.0(7) . .
O3 C33 C34 C35 170.7(4) . .
C33 C34 C35 C36 2.6(7) . .
C33 C34 C35 C39 178.8(4) . .
C34 C35 C36 C37 0.0(7) . .
C39 C35 C36 C37 -176.1(5) . .
C35 C36 C37 C38 -1.4(9) . .
C34 C33 C38 C37 2.7(7) . .
O3 C33 C38 C37 -171.6(5) . .
C36 C37 C38 C33 0.0(8) . .
C36 C35 C39 O17 114.0(5) . .
C34 C35 C39 O17 -62.1(6) . .
C36 C35 C39 O18 -67.5(6) . .
C34 C35 C39 O18 116.4(5) . .
C45 C40 C41 C42 -1.7(6) . .
C46 C40 C41 C42 178.5(4) . .
C40 C41 C42 O5 177.5(4) . .
C40 C41 C42 C43 -1.2(6) . .
O5 C42 C43 C44 -176.7(5) . .
C41 C42 C43 C44 1.9(8) . .
C42 C43 C44 C45 0.3(9) . .
C43 C44 C45 C40 -3.2(9) . .
C41 C40 C45 C44 3.8(8) . .
C46 C40 C45 C44 -176.4(5) . .
C41 C40 C46 O11 3.5(6) . .
C45 C40 C46 O11 -176.2(4) . .
C41 C40 C46 O12 -174.2(4) . .
C45 C40 C46 O12 6.0(6) . .
C52 C47 C48 C49 1.4(6) . .
C53 C47 C48 C49 -178.7(3) . .
C47 C48 C49 O4 179.8(3) . .
C47 C48 C49 C50 -1.0(6) . .
O4 C49 C50 C51 178.9(4) . .
C48 C49 C50 C51 -0.3(7) . .
C49 C50 C51 C52 1.1(8) . .
C50 C51 C52 C47 -0.7(8) . .
C48 C47 C52 C51 -0.5(6) . .
C53 C47 C52 C51 179.6(4) . .
C48 C47 C53 O9 6.0(5) . .
C52 C47 C53 O9 -174.2(4) . .
C48 C47 C53 O10 -174.7(3) . .
C52 C47 C53 O10 5.2(6) . .
C30 C31 C54 O14 10.6(6) . .
C32 C31 C54 O14 -168.5(4) . .
C30 C31 C54 O13 -170.9(4) . .
C32 C31 C54 O13 10.0(5) . .
C30 C31 C54 Na1 68.1(4) . 2_547
C32 C31 C54 Na1 -111.0(3) . 2_547
N2 C55 C56 C57 0.6(8) . .
C55 C56 C57 C58 0.0(9) . .
C56 C57 C58 C59 0.0(8) . .
C56 C57 C58 C63 177.6(5) . .
C57 C58 C59 N2 -0.6(7) . .
C63 C58 C59 N2 -178.4(4) . .
C57 C58 C59 C60 -179.9(4) . .
C63 C58 C59 C60 2.3(6) . .
N2 C59 C60 N1 -0.8(6) . .
C58 C59 C60 N1 178.6(4) . .
N2 C59 C60 C61 179.4(4) . .
C58 C59 C60 C61 -1.2(6) . .
N1 C60 C61 C64 0.3(7) . .
C59 C60 C61 C64 -179.9(4) . .
N1 C60 C61 C62 180.0(4) . .
C59 C60 C61 C62 -0.2(6) . .
C60 C61 C62 C63 0.5(8) . .
C64 C61 C62 C63 -179.8(5) . .
C61 C62 C63 C58 0.7(8) . .
C59 C58 C63 C62 -2.1(8) . .
C57 C58 C63 C62 -179.6(5) . .
C60 C61 C64 C65 -0.8(7) . .
C62 C61 C64 C65 179.5(5) . .
C61 C64 C65 C66 0.8(8) . .
C64 C65 C66 N1 -0.3(8) . .
N3 C67 C68 C69 0.1(9) . .
C67 C68 C69 C70 -0.4(10) . .
C68 C69 C70 C71 0.3(8) . .
C68 C69 C70 C75 179.7(6) . .
C69 C70 C71 N3 0.1(7) . .
C75 C70 C71 N3 -179.3(4) . .
C69 C70 C71 C72 -179.0(5) . .
C75 C70 C71 C72 1.6(7) . .
N3 C71 C72 N4 0.5(6) . .
C70 C71 C72 N4 179.7(4) . .
N3 C71 C72 C73 179.8(4) . .
C70 C71 C72 C73 -1.0(7) . .
N4 C72 C73 C78 0.3(8) . .
C71 C72 C73 C78 -179.0(5) . .
N4 C72 C73 C74 179.7(5) . .
C71 C72 C73 C74 0.4(8) . .
C78 C73 C74 C75 178.8(7) . .
C72 C73 C74 C75 -0.5(10) . .
C73 C74 C75 C70 1.1(10) . .
C69 C70 C75 C74 178.9(6) . .
C71 C70 C75 C74 -1.7(9) . .
N4 C76 C77 C78 0.1(12) . .
C76 C77 C78 C73 0.4(13) . .
C72 C73 C78 C77 -0.6(11) . .
C74 C73 C78 C77 -179.9(7) . .
C25 C20 O1 C8 -13.1(6) . .
C21 C20 O1 C8 167.3(4) . .
C2 C8 O1 C20 -168.1(3) . .
C28 C27 O2 C9 166.4(4) . .
C32 C27 O2 C9 -16.0(5) . .
C3 C9 O2 C27 -173.0(3) . .
C38 C33 O3 C10 -47.0(6) . .
C34 C33 O3 C10 138.5(4) . .
C4 C10 O3 C33 -167.2(3) . .
C48 C49 O4 C11 174.1(3) . .
C50 C49 O4 C11 -5.1(6) . .
C5 C11 O4 C49 -173.5(3) . .
C43 C42 O5 C12 22.5(6) . .
C41 C42 O5 C12 -156.0(4) . .
C6 C12 O5 C42 143.5(4) . .
C14 C13 O6 C7 -6.0(5) . .
C18 C13 O6 C7 173.5(3) . .
C1 C7 O6 C13 -174.7(3) . .
O8 C26 O7 Co1 -1.7(4) . 3_556
C24 C26 O7 Co1 -179.0(3) . 3_556
O7 C26 O8 Na1 70.1(10) . 3_557
C24 C26 O8 Na1 -112.7(8) . 3_557
O7 C26 O8 Co1 1.5(4) . 3_556
C24 C26 O8 Co1 178.7(3) . 3_556
O10 C53 O9 Co2 1.7(3) . 1_556
C47 C53 O9 Co2 -179.0(3) . 1_556
O10 C53 O9 Na1 89.7(4) . .
C47 C53 O9 Na1 -90.9(4) . .
O11 Na1 O9 C53 29.7(3) . .
O17 Na1 O9 C53 -77.6(7) 2_557 .
O8 Na1 O9 C53 134.5(3) 3_557 .
O16 Na1 O9 C53 -144.4(3) 1_556 .
O14 Na1 O9 C53 -61.3(3) 2_557 .
C54 Na1 O9 C53 -55.0(3) 2_557 .
Co1 Na1 O9 C53 -179.6(3) 1_556 .
Co2 Na1 O9 C53 -86.6(3) 1_556 .
O11 Na1 O9 Co2 116.30(11) . 1_556
O17 Na1 O9 Co2 9.0(6) 2_557 1_556
O8 Na1 O9 Co2 -138.94(12) 3_557 1_556
O16 Na1 O9 Co2 -57.78(10) 1_556 1_556
O14 Na1 O9 Co2 25.31(9) 2_557 1_556
C54 Na1 O9 Co2 31.64(12) 2_557 1_556
Co1 Na1 O9 Co2 -92.97(8) 1_556 1_556
O9 C53 O10 Co2 -1.8(4) . 1_556
C47 C53 O10 Co2 178.8(3) . 1_556
O12 C46 O11 Na1 -27.4(9) . .
C40 C46 O11 Na1 155.0(4) . .
O17 Na1 O11 C46 100.7(6) 2_557 .
O8 Na1 O11 C46 -163.8(6) 3_557 .
O16 Na1 O11 C46 54.6(13) 1_556 .
O9 Na1 O11 C46 -66.7(6) . .
O14 Na1 O11 C46 8.1(6) 2_557 .
C54 Na1 O11 C46 29.9(6) 2_557 .
Co1 Na1 O11 C46 160.5(6) 1_556 .
Co2 Na1 O11 C46 -26.8(6) 1_556 .
O13 C54 O14 Co2 133.3(7) . 2_546
C31 C54 O14 Co2 -48.2(9) . 2_546
Na1 C54 O14 Co2 -148.2(9) 2_547 2_546
O13 C54 O14 Na1 -78.5(4) . 2_547
C31 C54 O14 Na1 100.0(3) . 2_547
O16 C19 O15 Co2 14.1(6) . .
C17 C19 O15 Co2 -165.3(2) . .
O14 Co2 O15 C19 34.7(3) 2_556 .
N2 Co2 O15 C19 135.3(3) . .
N1 Co2 O15 C19 -149.1(3) . .
O10 Co2 O15 C19 -80.4(4) 1_554 .
O9 Co2 O15 C19 -54.6(3) 1_554 .
Na1 Co2 O15 C19 -11.3(3) 1_554 .
O15 C19 O16 Co1 148.4(3) . .
C17 C19 O16 Co1 -32.2(5) . .
O15 C19 O16 Na1 -5.6(6) . 1_554
C17 C19 O16 Na1 173.7(2) . 1_554
O18 Co1 O16 C19 127.6(4) 2_556 .
O7 Co1 O16 C19 -121.9(4) 3_556 .
N4 Co1 O16 C19 30.2(4) . .
N3 Co1 O16 C19 -41.5(4) . .
O8 Co1 O16 C19 -133.6(4) 3_556 .
Na1 Co1 O16 C19 -160.7(4) 1_554 .
O18 Co1 O16 Na1 -71.63(13) 2_556 1_554
O7 Co1 O16 Na1 38.8(2) 3_556 1_554
N4 Co1 O16 Na1 -169.04(13) . 1_554
N3 Co1 O16 Na1 119.19(13) . 1_554
O8 Co1 O16 Na1 27.09(11) 3_556 1_554
O18 C39 O17 Na1 16.9(7) . 2_547
C35 C39 O17 Na1 -164.8(3) . 2_547
O17 C39 O18 Co1 -3.8(7) . 2_546
C35 C39 O18 Co1 177.8(3) . 2_546
C65 C66 N1 C60 -0.3(7) . .
C65 C66 N1 Co2 177.2(4) . .
C61 C60 N1 C66 0.3(6) . .
C59 C60 N1 C66 -179.6(4) . .
C61 C60 N1 Co2 -177.6(3) . .
C59 C60 N1 Co2 2.6(5) . .
O15 Co2 N1 C66 74.1(4) . .
O14 Co2 N1 C66 178(44) 2_556 .
N2 Co2 N1 C66 179.9(4) . .
O10 Co2 N1 C66 -84.1(4) 1_554 .
O9 Co2 N1 C66 -24.6(4) 1_554 .
Na1 Co2 N1 C66 5.3(4) 1_554 .
O15 Co2 N1 C60 -108.3(3) . .
O14 Co2 N1 C60 -5(2) 2_556 .
N2 Co2 N1 C60 -2.5(3) . .
O10 Co2 N1 C60 93.5(3) 1_554 .
O9 Co2 N1 C60 153.0(3) 1_554 .
Na1 Co2 N1 C60 -177.1(2) 1_554 .
C56 C55 N2 C59 -1.2(7) . .
C56 C55 N2 Co2 -178.8(4) . .
C58 C59 N2 C55 1.2(6) . .
C60 C59 N2 C55 -179.5(4) . .
C58 C59 N2 Co2 179.1(3) . .
C60 C59 N2 Co2 -1.5(5) . .
O15 Co2 N2 C55 -100.5(4) . .
O14 Co2 N2 C55 -0.3(4) 2_556 .
N1 Co2 N2 C55 179.8(4) . .
O10 Co2 N2 C55 93.0(4) 1_554 .
O9 Co2 N2 C55 103.3(4) 1_554 .
Na1 Co2 N2 C55 -7.2(5) 1_554 .
O15 Co2 N2 C59 81.8(3) . .
O14 Co2 N2 C59 -178.0(3) 2_556 .
N1 Co2 N2 C59 2.1(3) . .
O10 Co2 N2 C59 -84.7(3) 1_554 .
O9 Co2 N2 C59 -74.4(4) 1_554 .
Na1 Co2 N2 C59 175.0(2) 1_554 .
C68 C67 N3 C71 0.2(7) . .
C68 C67 N3 Co1 178.7(4) . .
C70 C71 N3 C67 -0.4(6) . .
C72 C71 N3 C67 178.8(4) . .
C70 C71 N3 Co1 -179.1(3) . .
C72 C71 N3 Co1 0.0(5) . .
O18 Co1 N3 C67 -161.4(6) 2_556 .
O16 Co1 N3 C67 -56.7(4) . .
O7 Co1 N3 C67 85.6(4) 3_556 .
N4 Co1 N3 C67 -178.9(4) . .
O8 Co1 N3 C67 28.1(4) 3_556 .
Na1 Co1 N3 C67 -15.3(4) 1_554 .
O18 Co1 N3 C71 17.2(8) 2_556 .
O16 Co1 N3 C71 121.8(3) . .
O7 Co1 N3 C71 -95.9(3) 3_556 .
N4 Co1 N3 C71 -0.3(3) . .
O8 Co1 N3 C71 -153.3(3) 3_556 .
Na1 Co1 N3 C71 163.3(2) 1_554 .
C77 C76 N4 C72 -0.4(9) . .
C77 C76 N4 Co1 179.9(5) . .
C73 C72 N4 C76 0.1(7) . .
C71 C72 N4 C76 179.4(4) . .
C73 C72 N4 Co1 179.9(4) . .
C71 C72 N4 Co1 -0.8(5) . .
O18 Co1 N4 C76 3.7(4) 2_556 .
O16 Co1 N4 C76 104.9(4) . .
O7 Co1 N4 C76 -92.0(4) 3_556 .
N3 Co1 N4 C76 -179.6(4) . .
O8 Co1 N4 C76 -110.0(5) 3_556 .
Na1 Co1 N4 C76 75.3(6) 1_554 .
O18 Co1 N4 C72 -176.1(3) 2_556 .
O16 Co1 N4 C72 -74.8(3) . .
O7 Co1 N4 C72 88.2(3) 3_556 .
N3 Co1 N4 C72 0.6(3) . .
O8 Co1 N4 C72 70.3(4) 3_556 .
Na1 Co1 N4 C72 -104.4(4) 1_554 .
