#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:54:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235834.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_7235834
loop_
_publ_author_name
'Zhao, Jun'
'Dong, Wen-Wen'
'Wu, Ya-Pan'
'Wang, Ye-Nan'
'Wang, Chao'
'Li, Dong-Sheng'
'Zhang, Qi-Chun'
_publ_section_title
;
 Two (3,6)-connected porous metal--organic frameworks based on linear
 trinuclear [Co3(COO)6] and paddlewheel dinuclear [Cu2(COO)4] SBUs: gas
 adsorption, photocatalytic behaviour, and magnetic properties
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              6962
_journal_paper_doi               10.1039/C4TA06537A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C55 H56 Co3 N6 O16'
_chemical_formula_weight         1233.85
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-08 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   30.9719(12)
_cell_length_b                   30.9719(12)
_cell_length_c                   15.8055(12)
_cell_measurement_temperature    298(2)
_cell_volume                     13130.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27454
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_correction_T_min  0.8982
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5733
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     1025
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+320.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                5505
_reflns_number_total             6441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta06537a2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7235834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.8333 0.1667 0.6667 0.02113(19) Uani 1 2 d S . .
Co2 Co 0.91781(2) 0.12207(2) 0.68846(4) 0.02670(17) Uani 1 1 d D . .
C1 C 0.95382(17) 0.22456(17) 0.4781(3) 0.0249(9) Uani 1 1 d . A .
C2 C 0.99314(17) 0.21707(17) 0.4584(3) 0.0260(10) Uani 1 1 d . . .
H2 H 0.9978 0.1942 0.4893 0.031 Uiso 1 1 calc R . .
C3 C 1.02559(17) 0.24330(18) 0.3929(3) 0.0254(9) Uani 1 1 d . . .
C4 C 1.01845(18) 0.27737(19) 0.3468(3) 0.0305(11) Uani 1 1 d . . .
H4 H 1.0409 0.2958 0.3043 0.037 Uiso 1 1 calc R . .
C5 C 0.97822(19) 0.28434(19) 0.3631(3) 0.0323(11) Uani 1 1 d . . .
C6 C 0.94591(18) 0.25726(19) 0.4295(3) 0.0302(10) Uani 1 1 d . . .
H6 H 0.9187 0.2613 0.4411 0.036 Uiso 1 1 calc R . .
C7 C 0.9691(2) 0.3176(2) 0.3070(3) 0.0351(12) Uani 1 1 d . . .
C8 C 0.9217(2) 0.3026(2) 0.2771(4) 0.0531(17) Uani 1 1 d . . .
H8 H 0.8949 0.2726 0.2956 0.064 Uiso 1 1 calc R . .
C9 C 0.9137(2) 0.3318(2) 0.2197(4) 0.0514(17) Uani 1 1 d . . .
H9 H 0.8817 0.3211 0.1998 0.062 Uiso 1 1 calc R . .
C10 C 0.9533(2) 0.3771(2) 0.1915(3) 0.0352(12) Uani 1 1 d . . .
C11 C 1.0001(2) 0.3924(2) 0.2232(4) 0.0389(13) Uani 1 1 d . . .
H11 H 1.0268 0.4228 0.2061 0.047 Uiso 1 1 calc R . .
C12 C 1.0082(2) 0.3631(2) 0.2803(4) 0.0389(13) Uani 1 1 d . . .
H12 H 1.0401 0.3740 0.3008 0.047 Uiso 1 1 calc R . .
C13 C 0.92161(17) 0.19659(17) 0.5534(3) 0.0257(10) Uani 1 1 d . . .
C14 C 1.06565(18) 0.23216(18) 0.3707(3) 0.0274(10) Uani 1 1 d . . .
C15 C 0.9443(2) 0.4077(2) 0.1274(3) 0.0341(11) Uani 1 1 d . . .
N1 N 1.0663(3) 0.1844(4) 0.6194(5) 0.069(2) Uani 0.819(15) 1 d PDU A 1
C16 C 1.0745(5) 0.1469(5) 0.5774(8) 0.093(4) Uani 0.819(15) 1 d PDU A 1
H16A H 1.0972 0.1621 0.5310 0.140 Uiso 0.819(15) 1 calc PR A 1
H16B H 1.0434 0.1204 0.5566 0.140 Uiso 0.819(15) 1 calc PR A 1
H16C H 1.0885 0.1338 0.6171 0.140 Uiso 0.819(15) 1 calc PR A 1
C17 C 1.1051(4) 0.2362(5) 0.6089(9) 0.093(4) Uani 0.819(15) 1 d PDU A 1
H17A H 1.1041 0.2468 0.5522 0.140 Uiso 0.819(15) 1 calc PR A 1
H17B H 1.1371 0.2393 0.6194 0.140 Uiso 0.819(15) 1 calc PR A 1
H17C H 1.0997 0.2566 0.6482 0.140 Uiso 0.819(15) 1 calc PR A 1
C18 C 1.0244(4) 0.1722(4) 0.6568(9) 0.060(3) Uani 0.819(15) 1 d PDU A 1
H18 H 1.0209 0.1982 0.6783 0.072 Uiso 0.819(15) 1 calc PR A 1
O7 O 0.9881(2) 0.1291(3) 0.6672(11) 0.056(2) Uani 0.819(15) 1 d PDU A 1
N1' N 1.0596(14) 0.1564(16) 0.623(3) 0.072(6) Uani 0.181(15) 1 d PDU A 2
C16' C 1.050(2) 0.1099(19) 0.583(3) 0.087(9) Uani 0.181(15) 1 d PDU A 2
H16D H 1.0165 0.0932 0.5600 0.130 Uiso 0.181(15) 1 calc PR A 2
H16E H 1.0530 0.0888 0.6236 0.130 Uiso 0.181(15) 1 calc PR A 2
H16F H 1.0733 0.1172 0.5377 0.130 Uiso 0.181(15) 1 calc PR A 2
C17' C 1.1050(15) 0.204(2) 0.605(4) 0.080(9) Uani 0.181(15) 1 d PDU A 2
H17D H 1.1332 0.2028 0.6287 0.121 Uiso 0.181(15) 1 calc PR A 2
H17E H 1.1025 0.2305 0.6304 0.121 Uiso 0.181(15) 1 calc PR A 2
H17F H 1.1092 0.2085 0.5453 0.121 Uiso 0.181(15) 1 calc PR A 2
C18' C 1.0226(18) 0.157(2) 0.661(5) 0.068(6) Uani 0.181(15) 1 d PDU A 2
H18A H 1.0262 0.1861 0.6835 0.082 Uiso 0.181(15) 1 calc PR A 2
O7' O 0.9820(13) 0.117(2) 0.666(6) 0.067(6) Uani 0.181(15) 1 d PDU A 2
N2 N 0.9071(4) 0.0607(3) 0.7638(5) 0.045(3) Uani 0.50 1 d PGU A .
C19 C 0.8830(4) 0.0518(3) 0.8414(5) 0.056(3) Uani 0.50 1 d PGU . .
H19A H 0.8748 0.0755 0.8642 0.067 Uiso 0.50 1 d PR A .
C20 C 0.8708(4) 0.0084(4) 0.8860(5) 0.068(3) Uani 0.50 1 d PGU A .
H20A H 0.8541 0.0023 0.9396 0.082 Uiso 0.50 1 d PR . .
C21 C 0.8827(4) -0.0259(3) 0.8531(6) 0.067(3) Uani 0.50 1 d PGDU . .
C22 C 0.9068(4) -0.0170(3) 0.7754(6) 0.064(3) Uani 0.50 1 d PGU A .
H22A H 0.9150 -0.0408 0.7527 0.077 Uiso 0.50 1 d PR . .
C23 C 0.9190(4) 0.0263(3) 0.7308(5) 0.056(3) Uani 0.50 1 d PGU . .
H23A H 0.9357 0.0325 0.6772 0.067 Uiso 0.50 1 d PR A .
C24 C 0.8695(8) -0.0769(6) 0.8940(18) 0.062(4) Uani 0.25 1 d PDU A 1
H24A H 0.8450 -0.0848 0.9382 0.074 Uiso 0.25 1 calc PR A 1
H24B H 0.8548 -0.1029 0.8514 0.074 Uiso 0.25 1 calc PR A 1
C25 C 0.9161(8) -0.0765(9) 0.9323(11) 0.052(4) Uani 0.25 1 d PDU A 1
H25A H 0.9356 -0.0790 0.8866 0.063 Uiso 0.25 1 calc PR A 1
H25B H 0.9366 -0.0448 0.9604 0.063 Uiso 0.25 1 calc PR A 1
C26 C 0.9034(11) -0.1190(9) 0.9962(13) 0.062(4) Uani 0.25 1 d PDU A 1
H26A H 0.9342 -0.1144 1.0204 0.075 Uiso 0.25 1 calc PR A 1
H26B H 0.8877 -0.1505 0.9661 0.075 Uiso 0.25 1 calc PR A 1
C24' C 0.8900(13) -0.0566(7) 0.9241(13) 0.076(4) Uani 0.25 1 d PDU A 2
H24C H 0.9254 -0.0427 0.9337 0.091 Uiso 0.25 1 calc PR A 2
H24D H 0.8755 -0.0528 0.9760 0.091 Uiso 0.25 1 calc PR A 2
C25' C 0.8665(13) -0.1129(7) 0.9046(9) 0.073(4) Uani 0.25 1 d PDU A 2
H25C H 0.8305 -0.1288 0.9004 0.088 Uiso 0.25 1 calc PR A 2
H25D H 0.8795 -0.1181 0.8521 0.088 Uiso 0.25 1 calc PR A 2
C26' C 0.8818(12) -0.1337(11) 0.9807(7) 0.065(5) Uani 0.25 1 d PDU A 2
H26C H 0.9176 -0.1205 0.9783 0.078 Uiso 0.25 1 calc PR A 2
H26D H 0.8659 -0.1697 0.9748 0.078 Uiso 0.25 1 calc PR A 2
C27 C 0.8686(4) -0.1218(4) 1.0690(5) 0.061(3) Uani 0.50 1 d PGDU . .
C28 C 0.8172(4) -0.1427(4) 1.0759(5) 0.072(3) Uani 0.50 1 d PGU . .
H28A H 0.7959 -0.1632 1.0311 0.087 Uiso 0.50 1 d PR . .
C29 C 0.7968(3) -0.1340(4) 1.1477(6) 0.074(4) Uani 0.50 1 d PGU . .
H29A H 0.7613 -0.1484 1.1524 0.088 Uiso 0.50 1 d PR . .
N3 N 0.8277(4) -0.1043(4) 1.2126(5) 0.051(3) Uani 0.50 1 d PGU . .
C30 C 0.8791(3) -0.0834(4) 1.2057(5) 0.068(3) Uani 0.50 1 d PGU . .
H30A H 0.9004 -0.0630 1.2505 0.081 Uiso 0.50 1 d PR . .
C31 C 0.8995(3) -0.0922(4) 1.1339(7) 0.086(6) Uani 0.50 1 d PG . .
H31A H 0.9350 -0.0777 1.1291 0.103 Uiso 0.50 1 d PR . .
O1 O 0.88253(13) 0.19732(14) 0.5659(2) 0.0329(8) Uani 1 1 d . A .
O2 O 0.93846(15) 0.17466(16) 0.5975(3) 0.0479(11) Uani 1 1 d . A .
O3 O 0.98078(14) 0.44364(13) 0.0942(2) 0.0361(8) Uani 1 1 d . . .
O4 O 1.10114(12) 0.26089(12) 0.3221(2) 0.0274(7) Uani 1 1 d . . .
O5 O 1.06208(15) 0.19226(14) 0.3957(3) 0.0426(10) Uani 1 1 d . . .
O6 O 0.89846(15) 0.39384(17) 0.1148(3) 0.0535(12) Uani 1 1 d . . .
N1S N 0.7523(14) 0.1555(11) 0.210(2) 0.205(8) Uani 0.50 1 d PDU B 1
C1S C 0.7844(15) 0.1433(16) 0.261(3) 0.246(11) Uani 0.50 1 d PDU B 1
H1SA H 0.7771 0.1100 0.2478 0.369 Uiso 0.50 1 calc PR B 1
H1SB H 0.7783 0.1453 0.3201 0.369 Uiso 0.50 1 calc PR B 1
H1SC H 0.8187 0.1664 0.2483 0.369 Uiso 0.50 1 calc PR B 1
C2S C 0.7026(13) 0.1118(14) 0.199(4) 0.227(11) Uani 0.50 1 d PDU B 1
H2SA H 0.6917 0.1106 0.1423 0.341 Uiso 0.50 1 calc PR B 1
H2SB H 0.6797 0.1138 0.2377 0.341 Uiso 0.50 1 calc PR B 1
H2SC H 0.7041 0.0821 0.2112 0.341 Uiso 0.50 1 calc PR B 1
C3S C 0.7606(12) 0.1860(13) 0.148(2) 0.223(9) Uani 0.50 1 d PDU B 1
H3SA H 0.7364 0.1817 0.1089 0.268 Uiso 0.50 1 calc PR B 1
O1S O 0.8046(11) 0.2217(11) 0.146(2) 0.249(9) Uani 0.50 1 d PDU B 1
N1S' N 0.7660(15) 0.1845(11) 0.228(2) 0.233(9) Uani 0.50 1 d PDU C 2
C1S' C 0.7843(15) 0.2369(13) 0.207(3) 0.232(10) Uani 0.50 1 d PDU C 2
H1SD H 0.8193 0.2562 0.2195 0.348 Uiso 0.50 1 calc PR C 2
H1SE H 0.7667 0.2492 0.2400 0.348 Uiso 0.50 1 calc PR C 2
H1SF H 0.7790 0.2396 0.1480 0.348 Uiso 0.50 1 calc PR C 2
C2S' C 0.7874(16) 0.1802(15) 0.309(3) 0.235(11) Uani 0.50 1 d PDU C 2
H2SD H 0.7653 0.1763 0.3542 0.352 Uiso 0.50 1 calc PR C 2
H2SE H 0.8190 0.2099 0.3176 0.352 Uiso 0.50 1 calc PR C 2
H2SF H 0.7921 0.1518 0.3065 0.352 Uiso 0.50 1 calc PR C 2
C3S' C 0.7604(17) 0.1464(12) 0.186(3) 0.236(10) Uani 0.50 1 d PDU C 2
H3SB H 0.7807 0.1490 0.1405 0.283 Uiso 0.50 1 calc PR C 2
O1S' O 0.7253(13) 0.1056(10) 0.211(3) 0.264(11) Uani 0.50 1 d PDU C 2
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
O1 Co1 O1 179.996(1) . 13_656
O1 Co1 O3 85.84(14) . 17
O1 Co1 O3 94.16(14) 13_656 17
O1 Co1 O3 94.15(14) . 8_645
O1 Co1 O3 85.85(14) 13_656 8_645
O3 Co1 O3 179.992(2) 17 8_645
O1 Co1 O4 95.63(13) . 12_546
O1 Co1 O4 84.37(13) 13_656 12_546
O3 Co1 O4 89.40(13) 17 12_546
O3 Co1 O4 90.60(13) 8_645 12_546
O1 Co1 O4 84.37(13) . 6_665
O1 Co1 O4 95.62(13) 13_656 6_665
O3 Co1 O4 90.60(13) 17 6_665
O3 Co1 O4 89.40(13) 8_645 6_665
O4 Co1 O4 180.00(16) 12_546 6_665
O6 Co2 O2 93.4(2) 8_645 .
O6 Co2 O7' 102(2) 8_645 .
O2 Co2 O7' 91(2) . .
O6 Co2 O7 96.0(4) 8_645 .
O2 Co2 O7 84.8(4) . .
O7' Co2 O7 9.0(16) . .
O6 Co2 N2 96.5(3) 8_645 .
O2 Co2 N2 164.7(3) . .
O7' Co2 N2 75.9(19) . .
O7 Co2 N2 82.6(4) . .
O6 Co2 N3 85.0(8) 8_645 11_667
O2 Co2 N3 178.2(12) . 11_667
O7' Co2 N3 90(2) . 11_667
O7 Co2 N3 96.2(12) . 11_667
N2 Co2 N3 17.0(13) . 11_667
O6 Co2 O4 100.79(16) 8_645 12_546
O2 Co2 O4 92.47(14) . 12_546
O7' Co2 O4 156(2) . 12_546
O7 Co2 O4 163.2(4) . 12_546
N2 Co2 O4 97.1(3) . 12_546
N3 Co2 O4 87.0(10) 11_667 12_546
O6 Co2 O5 160.51(17) 8_645 12_546
O2 Co2 O5 93.43(18) . 12_546
O7' Co2 O5 96(2) . 12_546
O7 Co2 O5 102.8(4) . 12_546
N2 Co2 O5 81.0(3) . 12_546
N3 Co2 O5 87.9(5) 11_667 12_546
O4 Co2 O5 60.69(13) 12_546 12_546
O6 Co2 C14 130.83(18) 8_645 12_546
O2 Co2 C14 95.56(17) . 12_546
O7' Co2 C14 126(2) . 12_546
O7 Co2 C14 132.9(4) . 12_546
N2 Co2 C14 86.7(3) . 12_546
N3 Co2 C14 84.9(5) 11_667 12_546
O4 Co2 C14 30.70(14) 12_546 12_546
O5 Co2 C14 30.12(14) 12_546 12_546
C2 C1 C6 119.2(4) . .
C2 C1 C13 117.7(4) . .
C6 C1 C13 123.1(4) . .
C1 C2 C3 120.7(4) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 119.5(4) . .
C4 C3 C14 121.4(4) . .
C2 C3 C14 119.0(4) . .
C3 C4 C5 121.1(4) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C4 C5 C6 118.2(4) . .
C4 C5 C7 119.4(4) . .
C6 C5 C7 122.2(5) . .
C1 C6 C5 121.2(4) . .
C1 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C8 C7 C12 118.6(5) . .
C8 C7 C5 120.5(5) . .
C12 C7 C5 120.8(5) . .
C7 C8 C9 120.6(5) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C10 120.7(5) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 118.4(5) . .
C11 C10 C15 121.5(5) . .
C9 C10 C15 120.1(5) . .
C10 C11 C12 120.9(5) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C7 C12 C11 120.7(5) . .
C7 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
O1 C13 O2 126.6(4) . .
O1 C13 C1 119.0(4) . .
O2 C13 C1 114.4(4) . .
O5 C14 O4 120.1(4) . .
O5 C14 C3 119.0(4) . .
O4 C14 C3 120.7(4) . .
O5 C14 Co2 60.3(3) . 11_666
O4 C14 Co2 60.2(2) . 11_666
C3 C14 Co2 169.3(3) . 11_666
O3 C15 O6 126.7(5) . .
O3 C15 C10 118.6(5) . .
O6 C15 C10 114.7(5) . .
C18 N1 C17 121.8(9) . .
C18 N1 C16 121.4(9) . .
C17 N1 C16 116.4(9) . .
O7 C18 N1 127.0(11) . .
O7 C18 H18 116.5 . .
N1 C18 H18 116.5 . .
C18 O7 Co2 117.4(6) . .
C18' N1' C17' 120(4) . .
C18' N1' C16' 117(4) . .
C17' N1' C16' 121(4) . .
N1' C16' H16D 109.5 . .
N1' C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
N1' C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
N1' C17' H17D 109.5 . .
N1' C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
N1' C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
O7' C18' N1' 119(4) . .
O7' C18' H18A 120.7 . .
N1' C18' H18A 120.7 . .
C18' O7' Co2 117(3) . .
N3 N2 C30 112(4) 11_667 11_667
N3 N2 C19 37(4) 11_667 .
C30 N2 C19 76(2) 11_667 .
N3 N2 C23 155(4) 11_667 .
C30 N2 C23 50.3(19) 11_667 .
C19 N2 C23 120.0 . .
N3 N2 Co2 83(4) 11_667 .
C30 N2 Co2 157(2) 11_667 .
C19 N2 Co2 120.0(4) . .
C23 N2 Co2 119.6(4) . .
C29 C19 N3 93(4) 11_667 11_667
C29 C19 C20 120(3) 11_667 .
N3 C19 C20 142(3) 11_667 .
C29 C19 N2 117(3) 11_667 .
N3 C19 N2 23(3) 11_667 .
C20 C19 N2 120.0 . .
C29 C19 C28 66(2) 11_667 11_667
N3 C19 C28 159(4) 11_667 11_667
C20 C19 C28 57.5(14) . 11_667
N2 C19 C28 177.5(14) . 11_667
C29 C19 C30 157(4) 11_667 11_667
N3 C19 C30 64(3) 11_667 11_667
C20 C19 C30 82.2(15) . 11_667
N2 C19 C30 40.9(13) . 11_667
C28 C19 C30 137(3) 11_667 11_667
C29 C19 C27 113(2) 11_667 11_667
N3 C19 C27 154(3) 11_667 11_667
C20 C19 C27 19.9(5) . 11_667
N2 C19 C27 130.6(5) . 11_667
C28 C19 C27 47.0(15) 11_667 11_667
C30 C19 C27 89.8(14) 11_667 11_667
C29 C19 C31 156(3) 11_667 11_667
N3 C19 C31 110(3) 11_667 11_667
C20 C19 C31 38.9(10) . 11_667
N2 C19 C31 87.4(9) . 11_667
C28 C19 C31 90.3(17) 11_667 11_667
C30 C19 C31 46.5(11) 11_667 11_667
C27 C19 C31 43.2(9) 11_667 11_667
C29 C19 H19A 18.5 11_667 .
N3 C19 H19A 97.2 11_667 .
C20 C19 H19A 120.0 . .
N2 C19 H19A 120.0 . .
C28 C19 H19A 62.5 11_667 .
C30 C19 H19A 153.1 11_667 .
C27 C19 H19A 106.8 11_667 .
C31 C19 H19A 145.4 11_667 .
C27 C20 C31 88.8(13) 11_667 11_667
C27 C20 C28 75.1(14) 11_667 11_667
C31 C20 C28 138.6(18) 11_667 11_667
C27 C20 C21 101.7(12) 11_667 .
C31 C20 C21 43.5(14) 11_667 .
C28 C20 C21 175.5(15) 11_667 .
C27 C20 C19 120.6(12) 11_667 .
C31 C20 C19 94.0(16) 11_667 .
C28 C20 C19 64.5(15) 11_667 .
C21 C20 C19 120.0 . .
C27 C20 C30 124.4(15) 11_667 11_667
C31 C20 C30 46.5(11) 11_667 11_667
C28 C20 C30 114(2) 11_667 11_667
C21 C20 C30 70.0(13) . 11_667
C19 C20 C30 51.7(13) . 11_667
C27 C20 C29 111.6(13) 11_667 11_667
C31 C20 C29 117(2) 11_667 11_667
C28 C20 C29 43.0(11) 11_667 11_667
C21 C20 C29 141.4(11) . 11_667
C19 C20 C29 23.6(12) . 11_667
C30 C20 C29 75.2(14) 11_667 11_667
C27 C20 H20A 44.5 11_667 .
C31 C20 H20A 130.9 11_667 .
C28 C20 H20A 55.5 11_667 .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C30 C20 H20A 164.2 11_667 .
C29 C20 H20A 97.8 11_667 .
C31 C21 C20 57(2) 11_667 .
C31 C21 C22 85.0(18) 11_667 .
C20 C21 C22 120.0 . .
C31 C21 C24' 103.3(15) 11_667 .
C20 C21 C24' 111.8(12) . .
C22 C21 C24' 122.0(15) . .
C31 C21 C24 132.5(16) 11_667 .
C20 C21 C24 125.8(13) . .
C22 C21 C24 114.1(13) . .
C24' C21 C24 29.4(12) . .
C31 C21 C27 54.7(18) 11_667 11_667
C20 C21 C27 25.3(4) . 11_667
C22 C21 C27 135.9(5) . 11_667
C24' C21 C27 87.5(11) . 11_667
C24 C21 C27 106.9(13) . 11_667
C31 C21 C30 42.7(12) 11_667 11_667
C20 C21 C30 67.7(13) . 11_667
C22 C21 C30 53.9(11) . 11_667
C24' C21 C30 142.4(14) . 11_667
C24 C21 C30 163.5(17) . 11_667
C27 C21 C30 82.5(11) 11_667 11_667
C23 C22 C21 120.0 . .
C23 C22 C30 41.8(11) . 11_667
C21 C22 C30 81.0(14) . 11_667
C23 C22 C31 93.0(12) . 11_667
C21 C22 C31 36.7(11) . 11_667
C30 C22 C31 51.2(9) 11_667 11_667
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C30 C22 H22A 154.5 11_667 .
C31 C22 H22A 138.7 11_667 .
C30 C23 C22 79(2) 11_667 .
C30 C23 N2 47(2) 11_667 .
C22 C23 N2 120.0 . .
C30 C23 H23A 151.1 11_667 .
C22 C23 H23A 120.0 . .
N2 C23 H23A 120.0 . .
C25 C24 C21 112.4(11) . .
C25 C24 H24A 109.1 . .
C21 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
C21 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
C26 C25 C24 114.0(17) . .
C26 C25 H25A 108.7 . .
C24 C25 H25A 108.7 . .
C26 C25 H25B 108.7 . .
C24 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C25 C26 C27 114.0(11) . .
C25 C26 H26A 108.8 . .
C27 C26 H26A 108.8 . .
C25 C26 H26B 108.8 . .
C27 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C25' C24' C21 114.5(11) . .
C25' C24' C31 140.6(12) . 11_667
C21 C24' C31 28.0(5) . 11_667
C25' C24' H24C 108.6 . .
C21 C24' H24C 108.6 . .
C31 C24' H24C 86.8 11_667 .
C25' C24' H24D 108.6 . .
C21 C24' H24D 108.6 . .
C31 C24' H24D 100.2 11_667 .
H24C C24' H24D 107.6 . .
C26' C25' C24' 104.3(17) . .
C26' C25' H25C 110.9 . .
C24' C25' H25C 110.9 . .
C26' C25' H25D 110.9 . .
C24' C25' H25D 110.9 . .
H25C C25' H25D 108.9 . .
C25' C26' C27 115.3(11) . .
C25' C26' H26C 108.5 . .
C27 C26' H26C 108.5 . .
C25' C26' H26D 108.5 . .
C27 C26' H26D 108.5 . .
H26C C26' H26D 107.5 . .
C20 C27 C28 74(2) 12_547 .
C20 C27 C31 59(3) 12_547 .
C28 C27 C31 120.0 . .
C20 C27 C26 143(3) 12_547 .
C28 C27 C26 133.4(15) . .
C31 C27 C26 106.2(15) . .
C20 C27 C26' 148(3) 12_547 .
C28 C27 C26' 109.7(14) . .
C31 C27 C26' 130.1(14) . .
C26 C27 C26' 23.9(17) . .
C20 C27 C21 53(2) 12_547 12_547
C28 C27 C21 126.7(7) . 12_547
C31 C27 C21 34.9(14) . 12_547
C26 C27 C21 94.2(13) . 12_547
C26' C27 C21 113.6(12) . 12_547
C20 C27 C19 39.5(12) 12_547 12_547
C28 C27 C19 51.1(10) . 12_547
C31 C27 C19 68.9(10) . 12_547
C26 C27 C19 173.2(17) . 12_547
C26' C27 C19 160.6(17) . 12_547
C21 C27 C19 84.3(9) 12_547 12_547
C20 C28 C29 94.4(4) 12_547 .
C20 C28 C27 31.1(10) 12_547 .
C29 C28 C27 120.0 . .
C20 C28 C19 58.0(13) 12_547 12_547
C29 C28 C19 38.2(11) . 12_547
C27 C28 C19 81.8(11) . 12_547
C20 C28 H28A 141.3 12_547 .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C19 C28 H28A 158.2 12_547 .
C19 C29 C28 76.0(6) 12_547 .
C19 C29 N3 44.0(6) 12_547 .
C28 C29 N3 120.0 . .
C19 C29 C20 36.3(8) 12_547 12_547
C28 C29 C20 42.6(7) . 12_547
N3 C29 C20 79.1(8) . 12_547
C19 C29 H29A 163.9 12_547 .
C28 C29 H29A 120.0 . .
N3 C29 H29A 120.0 . .
C20 C29 H29A 157.5 12_547 .
N2 N3 C19 119(2) 12_547 12_547
N2 N3 C29 161.2(10) 12_547 .
C19 N3 C29 43(2) 12_547 .
N2 N3 C30 42.8(10) 12_547 .
C19 N3 C30 77(2) 12_547 .
C29 N3 C30 120.0 . .
N2 N3 Co2 80.2(8) 12_547 12_547
C19 N3 Co2 160(2) 12_547 12_547
C29 N3 Co2 118.3(5) . 12_547
C30 N3 Co2 120.9(5) . 12_547
N2 C30 C23 83(2) 12_547 12_547
N2 C30 C31 144.3(6) 12_547 .
C23 C30 C31 125.0(18) 12_547 .
N2 C30 N3 24.8(6) 12_547 .
C23 C30 N3 106.1(18) 12_547 .
C31 C30 N3 120.0 . .
N2 C30 C19 63.1(6) 12_547 12_547
C23 C30 C19 136(3) 12_547 12_547
C31 C30 C19 81.3(5) . 12_547
N3 C30 C19 38.7(5) . 12_547
N2 C30 C22 133.5(11) 12_547 12_547
C23 C30 C22 59(2) 12_547 12_547
C31 C30 C22 65.8(8) . 12_547
N3 C30 C22 143.2(16) . 12_547
C19 C30 C22 128(3) 12_547 12_547
N2 C30 C20 106.5(8) 12_547 12_547
C23 C30 C20 135(4) 12_547 12_547
C31 C30 C20 38.4(8) . 12_547
N3 C30 C20 83.8(8) . 12_547
C19 C30 C20 46.2(6) 12_547 12_547
C22 C30 C20 86.5(15) 12_547 12_547
N2 C30 C21 137.6(12) 12_547 12_547
C23 C30 C21 102(3) 12_547 12_547
C31 C30 C21 28.4(11) . 12_547
N3 C30 C21 121.7(11) . 12_547
C19 C30 C21 87.6(12) 12_547 12_547
C22 C30 C21 45.1(9) 12_547 12_547
C20 C30 C21 42.3(6) 12_547 12_547
N2 C30 H30A 95.5 12_547 .
C23 C30 H30A 31.7 12_547 .
C31 C30 H30A 120.0 . .
N3 C30 H30A 120.0 . .
C19 C30 H30A 158.7 12_547 .
C22 C30 H30A 66.9 12_547 .
C20 C30 H30A 153.1 12_547 .
C21 C30 H30A 110.7 12_547 .
C21 C31 C20 79(3) 12_547 12_547
C21 C31 C30 108.9(10) 12_547 .
C20 C31 C30 95.1(4) 12_547 .
C21 C31 C27 90(2) 12_547 .
C20 C31 C27 32.3(12) 12_547 .
C30 C31 C27 120.0 . .
C21 C31 C22 58.4(19) 12_547 12_547
C20 C31 C22 117(3) 12_547 12_547
C30 C31 C22 62.9(10) . 12_547
C27 C31 C22 144.1(18) . 12_547
C21 C31 C19 110(3) 12_547 12_547
C20 C31 C19 47.1(7) 12_547 12_547
C30 C31 C19 52.1(6) . 12_547
C27 C31 C19 67.9(6) . 12_547
C22 C31 C19 104.1(11) 12_547 12_547
C21 C31 C24' 48.7(10) 12_547 12_547
C20 C31 C24' 95.6(14) 12_547 12_547
C30 C31 C24' 152.3(9) . 12_547
C27 C31 C24' 80.7(12) . 12_547
C22 C31 C24' 89.4(13) 12_547 12_547
C19 C31 C24' 142.6(15) 12_547 12_547
C21 C31 H31A 70.6 12_547 .
C20 C31 H31A 139.2 12_547 .
C30 C31 H31A 120.0 . .
C27 C31 H31A 120.0 . .
C22 C31 H31A 69.2 12_547 .
C19 C31 H31A 172.1 12_547 .
C24' C31 H31A 43.7 12_547 .
C13 O1 Co1 128.0(3) . .
C13 O2 Co2 141.4(3) . .
C15 O3 Co1 141.7(3) . 6_664
C14 O4 Co1 135.7(3) . 8_644
C14 O4 Co2 89.1(3) . 11_666
Co1 O4 Co2 110.10(14) 8_644 11_666
C14 O5 Co2 89.6(3) . 11_666
C15 O6 Co2 126.7(4) . 6_664
C3S N1S C2S 109(3) . .
C3S N1S C1S 134(3) . .
C2S N1S C1S 111(3) . .
O1S C3S N1S 113(3) . .
O1S C3S H3SA 123.4 . .
N1S C3S H3SA 123.4 . .
C3S' N1S' C2S' 103(4) . .
C3S' N1S' C1S' 134(4) . .
C2S' N1S' C1S' 111(3) . .
N1S' C1S' H1SD 109.5 . .
N1S' C1S' H1SE 109.5 . .
H1SD C1S' H1SE 109.5 . .
N1S' C1S' H1SF 109.5 . .
H1SD C1S' H1SF 109.5 . .
H1SE C1S' H1SF 109.5 . .
N1S' C2S' H2SD 109.5 . .
N1S' C2S' H2SE 109.5 . .
H2SD C2S' H2SE 109.5 . .
N1S' C2S' H2SF 109.5 . .
H2SD C2S' H2SF 109.5 . .
H2SE C2S' H2SF 109.5 . .
O1S' C3S' N1S' 114(3) . .
O1S' C3S' H3SB 123.0 . .
N1S' C3S' H3SB 123.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.076(3) .
Co1 O1 2.076(3) 13_656
Co1 O3 2.139(3) 17
Co1 O3 2.139(3) 8_645
Co1 O4 2.152(3) 12_546
Co1 O4 2.152(3) 6_665
Co2 O6 1.978(4) 8_645
Co2 O2 2.022(4) .
Co2 O7' 2.104(10) .
Co2 O7 2.106(5) .
Co2 N2 2.124(6) .
Co2 N3 2.14(4) 11_667
Co2 O4 2.159(3) 12_546
Co2 O5 2.161(4) 12_546
Co2 C14 2.487(5) 12_546
C1 C2 1.385(6) .
C1 C6 1.387(7) .
C1 C13 1.516(6) .
C2 C3 1.387(6) .
C2 H2 0.9300 .
C3 C4 1.388(7) .
C3 C14 1.486(6) .
C4 C5 1.391(7) .
C4 H4 0.9300 .
C5 C6 1.402(7) .
C5 C7 1.490(7) .
C6 H6 0.9300 .
C7 C8 1.382(8) .
C7 C12 1.387(7) .
C8 C9 1.388(8) .
C8 H8 0.9300 .
C9 C10 1.394(8) .
C9 H9 0.9300 .
C10 C11 1.375(7) .
C10 C15 1.506(7) .
C11 C12 1.389(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O1 1.238(6) .
C13 O2 1.255(6) .
C14 O5 1.248(6) .
C14 O4 1.270(6) .
C14 Co2 2.487(5) 11_666
C15 O3 1.239(6) .
C15 O6 1.276(6) .
N1 C18 1.297(9) .
N1 C17 1.456(9) .
N1 C16 1.466(9) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O7 1.254(9) .
C18 H18 0.9300 .
N1' C18' 1.295(13) .
N1' C17' 1.463(11) .
N1' C16' 1.463(11) .
C16' H16D 0.9600 .
C16' H16E 0.9600 .
C16' H16F 0.9600 .
C17' H17D 0.9600 .
C17' H17E 0.9600 .
C17' H17F 0.9600 .
C18' O7' 1.251(13) .
C18' H18A 0.9300 .
N2 N3 0.63(5) 11_667
N2 C30 1.02(4) 11_667
N2 C19 1.3900 .
N2 C23 1.3900 .
C19 C29 0.94(5) 11_667
C19 N3 0.97(4) 11_667
C19 C20 1.3900 .
C19 C28 1.48(3) 11_667
C19 C30 1.51(4) 11_667
C19 C27 1.880(11) 11_667
C19 C31 1.89(3) 11_667
C19 H19A 0.9601 .
C20 C27 0.742(11) 11_667
C20 C31 1.19(3) 11_667
C20 C28 1.38(4) 11_667
C20 C21 1.3900 .
C20 C30 1.91(4) 11_667
C20 C29 2.03(5) 11_667
C20 H20A 0.9600 .
C21 C31 0.97(3) 11_667
C21 C22 1.3900 .
C21 C24' 1.558(11) .
C21 C24 1.560(10) .
C21 C27 1.704(15) 11_667
C21 C30 1.94(4) 11_667
C22 C23 1.3900 .
C22 C30 1.59(4) 11_667
C22 C31 1.63(3) 11_667
C22 H22A 0.9601 .
C23 C30 1.08(3) 11_667
C23 H23A 0.9602 .
C24 C25 1.558(11) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.546(10) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.550(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C24' C25' 1.550(11) .
C24' C31 2.02(3) 11_667
C24' H24C 0.9700 .
C24' H24D 0.9700 .
C25' C26' 1.547(10) .
C25' H25C 0.9700 .
C25' H25D 0.9700 .
C26' C27 1.551(10) .
C26' H26C 0.9700 .
C26' H26D 0.9700 .
C27 C20 0.74(3) 12_547
C27 C28 1.3900 .
C27 C31 1.3900 .
C27 C21 1.70(4) 12_547
C27 C19 1.880(13) 12_547
C28 C20 1.38(3) 12_547
C28 C29 1.3900 .
C28 C19 1.479(19) 12_547
C28 H28A 0.9600 .
C29 C19 0.94(3) 12_547
C29 N3 1.3900 .
C29 C20 2.03(2) 12_547
C29 H29A 0.9596 .
N3 N2 0.630(11) 12_547
N3 C19 0.967(11) 12_547
N3 C30 1.3900 .
N3 Co2 2.139(6) 12_547
C30 N2 1.021(12) 12_547
C30 C23 1.08(3) 12_547
C30 C31 1.3900 .
C30 C19 1.51(3) 12_547
C30 C22 1.59(4) 12_547
C30 C20 1.91(2) 12_547
C30 C21 1.94(3) 12_547
C30 H30A 0.9602 .
C31 C21 0.97(4) 12_547
C31 C20 1.19(4) 12_547
C31 C22 1.63(4) 12_547
C31 C19 1.89(3) 12_547
C31 C24' 2.019(15) 12_547
C31 H31A 0.9600 .
O3 Co1 2.139(3) 6_664
O4 Co1 2.152(3) 8_644
O4 Co2 2.159(3) 11_666
O5 Co2 2.161(4) 11_666
O6 Co2 1.978(4) 6_664
N1S C3S 1.297(13) .
N1S C2S 1.466(11) .
N1S C1S 1.466(11) .
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3S O1S 1.254(13) .
C3S H3SA 0.9300 .
N1S' C3S' 1.292(13) .
N1S' C2S' 1.466(11) .
N1S' C1S' 1.467(11) .
C1S' H1SD 0.9600 .
C1S' H1SE 0.9600 .
C1S' H1SF 0.9600 .
C2S' H2SD 0.9600 .
C2S' H2SE 0.9600 .
C2S' H2SF 0.9600 .
C3S' O1S' 1.252(13) .
C3S' H3SB 0.9300 .
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 2.5(7) . .
C13 C1 C2 C3 -176.8(4) . .
C1 C2 C3 C4 -0.1(7) . .
C1 C2 C3 C14 -176.7(4) . .
C2 C3 C4 C5 -2.3(8) . .
C14 C3 C4 C5 174.2(5) . .
C3 C4 C5 C6 2.2(8) . .
C3 C4 C5 C7 -174.1(5) . .
C2 C1 C6 C5 -2.7(8) . .
C13 C1 C6 C5 176.6(5) . .
C4 C5 C6 C1 0.4(8) . .
C7 C5 C6 C1 176.6(5) . .
C4 C5 C7 C8 133.6(6) . .
C6 C5 C7 C8 -42.5(8) . .
C4 C5 C7 C12 -43.2(8) . .
C6 C5 C7 C12 140.7(6) . .
C12 C7 C8 C9 1.8(10) . .
C5 C7 C8 C9 -175.1(6) . .
C7 C8 C9 C10 -0.5(11) . .
C8 C9 C10 C11 -1.1(10) . .
C8 C9 C10 C15 178.3(6) . .
C9 C10 C11 C12 1.5(9) . .
C15 C10 C11 C12 -177.9(5) . .
C8 C7 C12 C11 -1.4(9) . .
C5 C7 C12 C11 175.4(5) . .
C10 C11 C12 C7 -0.2(9) . .
C2 C1 C13 O1 -170.6(4) . .
C6 C1 C13 O1 10.1(7) . .
C2 C1 C13 O2 9.6(7) . .
C6 C1 C13 O2 -169.7(5) . .
C4 C3 C14 O5 -159.0(5) . .
C2 C3 C14 O5 17.6(7) . .
C4 C3 C14 O4 16.0(7) . .
C2 C3 C14 O4 -167.5(4) . .
C4 C3 C14 Co2 -76(2) . 11_666
C2 C3 C14 Co2 100.7(19) . 11_666
C11 C10 C15 O3 10.1(8) . .
C9 C10 C15 O3 -169.3(6) . .
C11 C10 C15 O6 -168.1(6) . .
C9 C10 C15 O6 12.4(8) . .
C17 N1 C18 O7 178.0(14) . .
C16 N1 C18 O7 5(2) . .
N1 C18 O7 Co2 -158.0(11) . .
O6 Co2 O7 C18 -51.5(13) 8_645 .
O2 Co2 O7 C18 41.4(12) . .
O7' Co2 O7 C18 172(20) . .
N2 Co2 O7 C18 -147.4(13) . .
N3 Co2 O7 C18 -137.1(14) 11_667 .
O4 Co2 O7 C18 122.7(10) 12_546 .
O5 Co2 O7 C18 133.7(12) 12_546 .
C14 Co2 O7 C18 134.1(10) 12_546 .
C17' N1' C18' O7' 171(7) . .
C16' N1' C18' O7' 5(10) . .
N1' C18' O7' Co2 -160(6) . .
O6 Co2 O7' C18' -46(7) 8_645 .
O2 Co2 O7' C18' 47(7) . .
O7 Co2 O7' C18' -2(14) . .
N2 Co2 O7' C18' -140(7) . .
N3 Co2 O7' C18' -131(7) 11_667 .
O4 Co2 O7' C18' 145(4) 12_546 .
O5 Co2 O7' C18' 141(7) 12_546 .
C14 Co2 O7' C18' 144(6) 12_546 .
O6 Co2 N2 N3 47.4(16) 8_645 11_667
O2 Co2 N2 N3 177.5(15) . 11_667
O7' Co2 N2 N3 149(3) . 11_667
O7 Co2 N2 N3 142.6(17) . 11_667
O4 Co2 N2 N3 -54.4(16) 12_546 11_667
O5 Co2 N2 N3 -113.1(16) 12_546 11_667
C14 Co2 N2 N3 -83.4(16) 12_546 11_667
O6 Co2 N2 C30 -87(4) 8_645 11_667
O2 Co2 N2 C30 43(5) . 11_667
O7' Co2 N2 C30 14(5) . 11_667
O7 Co2 N2 C30 8(4) . 11_667
N3 Co2 N2 C30 -134(4) 11_667 11_667
O4 Co2 N2 C30 171(4) 12_546 11_667
O5 Co2 N2 C30 113(4) 12_546 11_667
C14 Co2 N2 C30 142(4) 12_546 11_667
O6 Co2 N2 C19 44.1(5) 8_645 .
O2 Co2 N2 C19 174.2(9) . .
O7' Co2 N2 C19 145(2) . .
O7 Co2 N2 C19 139.3(7) . .
N3 Co2 N2 C19 -3.3(15) 11_667 .
O4 Co2 N2 C19 -57.7(5) 12_546 .
O5 Co2 N2 C19 -116.4(5) 12_546 .
C14 Co2 N2 C19 -86.7(5) 12_546 .
O6 Co2 N2 C23 -143.5(5) 8_645 .
O2 Co2 N2 C23 -13.4(15) . .
O7' Co2 N2 C23 -42(2) . .
O7 Co2 N2 C23 -48.3(7) . .
N3 Co2 N2 C23 169.1(18) 11_667 .
O4 Co2 N2 C23 114.7(5) 12_546 .
O5 Co2 N2 C23 56.0(5) 12_546 .
C14 Co2 N2 C23 85.8(5) 12_546 .
N3 N2 C19 C29 7.7(19) 11_667 11_667
C30 N2 C19 C29 176(2) 11_667 11_667
C23 N2 C19 C29 -159.3(14) . 11_667
Co2 N2 C19 C29 13.1(13) . 11_667
C30 N2 C19 N3 168(4) 11_667 11_667
C23 N2 C19 N3 -167(3) . 11_667
Co2 N2 C19 N3 5(3) . 11_667
N3 N2 C19 C20 167(3) 11_667 .
C30 N2 C19 C20 -25.1(13) 11_667 .
C23 N2 C19 C20 0.0 . .
Co2 N2 C19 C20 172.4(7) . .
N3 N2 C19 C28 165(26) 11_667 11_667
C30 N2 C19 C28 -27(25) 11_667 11_667
C23 N2 C19 C28 -2(25) . 11_667
Co2 N2 C19 C28 170(25) . 11_667
N3 N2 C19 C30 -168(4) 11_667 11_667
C23 N2 C19 C30 25.1(13) . 11_667
Co2 N2 C19 C30 -162.5(15) . 11_667
N3 N2 C19 C27 -172(3) 11_667 11_667
C30 N2 C19 C27 -4.4(11) 11_667 11_667
C23 N2 C19 C27 20.7(7) . 11_667
Co2 N2 C19 C27 -166.9(8) . 11_667
N3 N2 C19 C31 -171(3) 11_667 11_667
C30 N2 C19 C31 -2.9(8) 11_667 11_667
C23 N2 C19 C31 22.2(6) . 11_667
Co2 N2 C19 C31 -165.4(7) . 11_667
C29 C19 C20 C27 -73.5(17) 11_667 11_667
N3 C19 C20 C27 136(3) 11_667 11_667
N2 C19 C20 C27 127.9(15) . 11_667
C28 C19 C20 C27 -52.2(14) 11_667 11_667
C30 C19 C20 C27 111.6(17) 11_667 11_667
C31 C19 C20 C27 90.9(16) 11_667 11_667
C29 C19 C20 C31 -164.4(15) 11_667 11_667
N3 C19 C20 C31 45(3) 11_667 11_667
N2 C19 C20 C31 37.0(8) . 11_667
C28 C19 C20 C31 -143.1(12) 11_667 11_667
C30 C19 C20 C31 20.7(7) 11_667 11_667
C27 C19 C20 C31 -90.9(16) 11_667 11_667
C29 C19 C20 C28 -21.3(9) 11_667 11_667
N3 C19 C20 C28 -171(4) 11_667 11_667
N2 C19 C20 C28 -179.9(12) . 11_667
C30 C19 C20 C28 163.8(13) 11_667 11_667
C27 C19 C20 C28 52.2(14) 11_667 11_667
C31 C19 C20 C28 143.1(12) 11_667 11_667
C29 C19 C20 C21 158.6(14) 11_667 .
N3 C19 C20 C21 8(3) 11_667 .
N2 C19 C20 C21 0.0 . .
C28 C19 C20 C21 179.9(12) 11_667 .
C30 C19 C20 C21 -16.3(5) 11_667 .
C27 C19 C20 C21 -127.9(15) 11_667 .
C31 C19 C20 C21 -37.0(8) 11_667 .
C29 C19 C20 C30 174.9(15) 11_667 11_667
N3 C19 C20 C30 25(2) 11_667 11_667
N2 C19 C20 C30 16.3(5) . 11_667
C28 C19 C20 C30 -163.8(13) 11_667 11_667
C27 C19 C20 C30 -111.6(17) 11_667 11_667
C31 C19 C20 C30 -20.7(7) 11_667 11_667
N3 C19 C20 C29 -150(4) 11_667 11_667
N2 C19 C20 C29 -158.6(14) . 11_667
C28 C19 C20 C29 21.3(9) 11_667 11_667
C30 C19 C20 C29 -174.9(15) 11_667 11_667
C27 C19 C20 C29 73.5(17) 11_667 11_667
C31 C19 C20 C29 164.4(15) 11_667 11_667
C27 C20 C21 C31 -75.5(15) 11_667 11_667
C28 C20 C21 C31 -121(14) 11_667 11_667
C19 C20 C21 C31 60.7(15) . 11_667
C30 C20 C21 C31 47.1(16) 11_667 11_667
C29 C20 C21 C31 74(2) 11_667 11_667
C27 C20 C21 C22 -136.1(13) 11_667 .
C31 C20 C21 C22 -60.7(15) 11_667 .
C28 C20 C21 C22 179(100) 11_667 .
C19 C20 C21 C22 0.0 . .
C30 C20 C21 C22 -13.5(5) 11_667 .
C29 C20 C21 C22 13.6(13) 11_667 .
C27 C20 C21 C24' 16.7(17) 11_667 .
C31 C20 C21 C24' 92(2) 11_667 .
C28 C20 C21 C24' -29(14) 11_667 .
C19 C20 C21 C24' 152.8(15) . .
C30 C20 C21 C24' 139.3(15) 11_667 .
C29 C20 C21 C24' 166.4(19) 11_667 .
C27 C20 C21 C24 46.4(15) 11_667 .
C31 C20 C21 C24 121.9(18) 11_667 .
C28 C20 C21 C24 1(14) 11_667 .
C19 C20 C21 C24 -177.5(12) . .
C30 C20 C21 C24 169.0(13) 11_667 .
C29 C20 C21 C24 -163.9(16) 11_667 .
C31 C20 C21 C27 75.5(15) 11_667 11_667
C28 C20 C21 C27 -45(13) 11_667 11_667
C19 C20 C21 C27 136.1(13) . 11_667
C30 C20 C21 C27 122.6(15) 11_667 11_667
C29 C20 C21 C27 150(2) 11_667 11_667
C27 C20 C21 C30 -122.6(15) 11_667 11_667
C31 C20 C21 C30 -47.1(16) 11_667 11_667
C28 C20 C21 C30 -168(14) 11_667 11_667
C19 C20 C21 C30 13.5(4) . 11_667
C29 C20 C21 C30 27.1(10) 11_667 11_667
C31 C21 C22 C23 -47.4(17) 11_667 .
C20 C21 C22 C23 0.0 . .
C24' C21 C22 C23 -150.0(12) . .
C24 C21 C22 C23 177.8(11) . .
C27 C21 C22 C23 -25.2(8) 11_667 .
C30 C21 C22 C23 -15.5(8) 11_667 .
C31 C21 C22 C30 -31.9(11) 11_667 11_667
C20 C21 C22 C30 15.5(8) . 11_667
C24' C21 C22 C30 -134.4(15) . 11_667
C24 C21 C22 C30 -166.7(13) . 11_667
C27 C21 C22 C30 -9.6(9) 11_667 11_667
C20 C21 C22 C31 47.4(17) . 11_667
C24' C21 C22 C31 -103(2) . 11_667
C24 C21 C22 C31 -135(2) . 11_667
C27 C21 C22 C31 22.3(16) 11_667 11_667
C30 C21 C22 C31 31.9(11) 11_667 11_667
C21 C22 C23 C30 23.4(17) . 11_667
C31 C22 C23 C30 -2.7(8) 11_667 11_667
C21 C22 C23 N2 0.0 . .
C30 C22 C23 N2 -23.4(17) 11_667 .
C31 C22 C23 N2 -26.1(10) 11_667 .
N3 N2 C23 C30 -51(5) 11_667 11_667
C19 N2 C23 C30 -32(2) . 11_667
Co2 N2 C23 C30 155(2) . 11_667
N3 N2 C23 C22 -19(5) 11_667 .
C30 N2 C23 C22 32(2) 11_667 .
C19 N2 C23 C22 0.0 . .
Co2 N2 C23 C22 -172.4(7) . .
C31 C21 C24 C25 -31(4) 11_667 .
C20 C21 C24 C25 -107(2) . .
C22 C21 C24 C25 75(2) . .
C24' C21 C24 C25 -38(3) . .
C27 C21 C24 C25 -88(2) 11_667 .
C30 C21 C24 C25 34(6) 11_667 .
C21 C24 C25 C26 162(2) . .
C24 C25 C26 C27 -54(3) . .
C31 C21 C24' C25' -162(3) 11_667 .
C20 C21 C24' C25' 138(2) . .
C22 C21 C24' C25' -70(3) . .
C24 C21 C24' C25' 13(2) . .
C27 C21 C24' C25' 145(3) 11_667 .
C30 C21 C24' C25' -141(3) 11_667 .
C20 C21 C24' C31 -60(2) . 11_667
C22 C21 C24' C31 92(2) . 11_667
C24 C21 C24' C31 175(4) . 11_667
C27 C21 C24' C31 -53(2) 11_667 11_667
C30 C21 C24' C31 21.4(14) 11_667 11_667
C21 C24' C25' C26' 176(2) . .
C31 C24' C25' C26' 163(3) 11_667 .
C24' C25' C26' C27 53(3) . .
C25 C26 C27 C20 -150(5) . 12_547
C25 C26 C27 C28 82(3) . .
C25 C26 C27 C31 -91(2) . .
C25 C26 C27 C26' 90(4) . .
C25 C26 C27 C21 -124(3) . 12_547
C25 C26 C27 C19 -47(15) . 12_547
C25' C26' C27 C20 152(5) . 12_547
C25' C26' C27 C28 61(3) . .
C25' C26' C27 C31 -114(2) . .
C25' C26' C27 C26 -113(4) . .
C25' C26' C27 C21 -150(3) . 12_547
C25' C26' C27 C19 53(7) . 12_547
C31 C27 C28 C20 -38(3) . 12_547
C26 C27 C28 C20 150(3) . 12_547
C26' C27 C28 C20 146(3) . 12_547
C21 C27 C28 C20 3.3(12) 12_547 12_547
C19 C27 C28 C20 -37.1(15) 12_547 12_547
C20 C27 C28 C29 38(3) 12_547 .
C31 C27 C28 C29 0.0 . .
C26 C27 C28 C29 -172.3(11) . .
C26' C27 C28 C29 -175.6(11) . .
C21 C27 C28 C29 41.3(18) 12_547 .
C19 C27 C28 C29 1.0(16) 12_547 .
C20 C27 C28 C19 37.1(15) 12_547 12_547
C31 C27 C28 C19 -1.0(16) . 12_547
C26 C27 C28 C19 -173.2(19) . 12_547
C26' C27 C28 C19 -177(2) . 12_547
C21 C27 C28 C19 40.4(9) 12_547 12_547
C20 C28 C29 C19 17.0(12) 12_547 12_547
C27 C28 C29 C19 -2(3) . 12_547
C20 C28 C29 N3 18.6(17) 12_547 .
C27 C28 C29 N3 0.0 . .
C19 C28 C29 N3 2(3) 12_547 .
C27 C28 C29 C20 -18.6(17) . 12_547
C19 C28 C29 C20 -17.0(12) 12_547 12_547
C19 C29 N3 N2 -19(7) 12_547 12_547
C28 C29 N3 N2 -21(5) . 12_547
C20 C29 N3 N2 -8(6) 12_547 12_547
C28 C29 N3 C19 -2(4) . 12_547
C20 C29 N3 C19 11(3) 12_547 12_547
C19 C29 N3 C30 2(4) 12_547 .
C28 C29 N3 C30 0.0 . .
C20 C29 N3 C30 12.7(12) 12_547 .
C19 C29 N3 Co2 172(4) 12_547 12_547
C28 C29 N3 Co2 170.0(6) . 12_547
C20 C29 N3 Co2 -177.3(12) 12_547 12_547
C19 N3 C30 N2 -169(3) 12_547 12_547
C29 N3 C30 N2 -170(2) . 12_547
Co2 N3 C30 N2 20.1(19) 12_547 12_547
N2 N3 C30 C23 21(4) 12_547 12_547
C19 N3 C30 C23 -147(5) 12_547 12_547
C29 N3 C30 C23 -149(3) . 12_547
Co2 N3 C30 C23 41(3) 12_547 12_547
N2 N3 C30 C31 170(2) 12_547 .
C19 N3 C30 C31 2(2) 12_547 .
C29 N3 C30 C31 0.0 . .
Co2 N3 C30 C31 -169.7(7) 12_547 .
N2 N3 C30 C19 169(3) 12_547 12_547
C29 N3 C30 C19 -2(2) . 12_547
Co2 N3 C30 C19 -171(3) 12_547 12_547
N2 N3 C30 C22 81(3) 12_547 12_547
C19 N3 C30 C22 -88(4) 12_547 12_547
C29 N3 C30 C22 -89.0(18) . 12_547
Co2 N3 C30 C22 101.3(19) 12_547 12_547
N2 N3 C30 C20 157(2) 12_547 12_547
C19 N3 C30 C20 -11.9(14) 12_547 12_547
C29 N3 C30 C20 -13.4(12) . 12_547
Co2 N3 C30 C20 176.9(12) 12_547 12_547
N2 N3 C30 C21 137(2) 12_547 12_547
C19 N3 C30 C21 -31.6(17) 12_547 12_547
C29 N3 C30 C21 -33.1(13) . 12_547
Co2 N3 C30 C21 157.2(12) 12_547 12_547
N2 C30 C31 C21 -95(3) 12_547 12_547
C23 C30 C31 C21 41(2) 12_547 12_547
N3 C30 C31 C21 -102(2) . 12_547
C19 C30 C31 C21 -101(3) 12_547 12_547
C22 C30 C31 C21 37.0(13) 12_547 12_547
C20 C30 C31 C21 -80(3) 12_547 12_547
N2 C30 C31 C20 -15(3) 12_547 12_547
C23 C30 C31 C20 121(5) 12_547 12_547
N3 C30 C31 C20 -21.7(18) . 12_547
C19 C30 C31 C20 -20.8(8) 12_547 12_547
C22 C30 C31 C20 117(3) 12_547 12_547
C21 C30 C31 C20 80(3) 12_547 12_547
N2 C30 C31 C27 7.0(17) 12_547 .
C23 C30 C31 C27 143(3) 12_547 .
N3 C30 C31 C27 0.0 . .
C19 C30 C31 C27 1.0(16) 12_547 .
C22 C30 C31 C27 139.0(19) 12_547 .
C20 C30 C31 C27 21.7(18) 12_547 .
C21 C30 C31 C27 102(2) 12_547 .
N2 C30 C31 C22 -132(2) 12_547 12_547
C23 C30 C31 C22 3.6(14) 12_547 12_547
N3 C30 C31 C22 -139.0(19) . 12_547
C19 C30 C31 C22 -138(3) 12_547 12_547
C20 C30 C31 C22 -117(3) 12_547 12_547
C21 C30 C31 C22 -37.0(13) 12_547 12_547
N2 C30 C31 C19 6(3) 12_547 12_547
C23 C30 C31 C19 142(5) 12_547 12_547
N3 C30 C31 C19 -1.0(16) . 12_547
C22 C30 C31 C19 138(3) 12_547 12_547
C20 C30 C31 C19 20.8(8) 12_547 12_547
C21 C30 C31 C19 101(3) 12_547 12_547
N2 C30 C31 C24' -127(3) 12_547 12_547
C23 C30 C31 C24' 9(4) 12_547 12_547
N3 C30 C31 C24' -134(3) . 12_547
C19 C30 C31 C24' -133(3) 12_547 12_547
C22 C30 C31 C24' 5(3) 12_547 12_547
C20 C30 C31 C24' -112(3) 12_547 12_547
C21 C30 C31 C24' -32(3) 12_547 12_547
C20 C27 C31 C21 69(3) 12_547 12_547
C28 C27 C31 C21 112.3(13) . 12_547
C26 C27 C31 C21 -73.6(14) . 12_547
C26' C27 C31 C21 -73.1(16) . 12_547
C19 C27 C31 C21 111(2) 12_547 12_547
C28 C27 C31 C20 44(3) . 12_547
C26 C27 C31 C20 -142(3) . 12_547
C26' C27 C31 C20 -142(3) . 12_547
C21 C27 C31 C20 -69(3) 12_547 12_547
C19 C27 C31 C20 42.9(15) 12_547 12_547
C20 C27 C31 C30 -44(3) 12_547 .
C28 C27 C31 C30 0.0 . .
C26 C27 C31 C30 174.2(8) . .
C26' C27 C31 C30 174.6(13) . .
C21 C27 C31 C30 -112.3(13) 12_547 .
C19 C27 C31 C30 -0.8(13) 12_547 .
C20 C27 C31 C22 41(2) 12_547 12_547
C28 C27 C31 C22 84.3(15) . 12_547
C26 C27 C31 C22 -101.5(17) . 12_547
C26' C27 C31 C22 -101.1(19) . 12_547
C21 C27 C31 C22 -28.0(17) 12_547 12_547
C19 C27 C31 C22 83.5(15) 12_547 12_547
C20 C27 C31 C19 -42.9(15) 12_547 12_547
C28 C27 C31 C19 0.8(13) . 12_547
C26 C27 C31 C19 175.0(16) . 12_547
C26' C27 C31 C19 175.4(19) . 12_547
C21 C27 C31 C19 -111(2) 12_547 12_547
C20 C27 C31 C24' 117(3) 12_547 12_547
C28 C27 C31 C24' 160.2(9) . 12_547
C26 C27 C31 C24' -25.7(11) . 12_547
C26' C27 C31 C24' -25.2(15) . 12_547
C21 C27 C31 C24' 47.9(12) 12_547 12_547
C19 C27 C31 C24' 159.4(17) 12_547 12_547
O2 C13 O1 Co1 3.9(8) . .
C1 C13 O1 Co1 -175.9(3) . .
O1 Co1 O1 C13 147(20) 13_656 .
O3 Co1 O1 C13 -126.3(4) 17 .
O3 Co1 O1 C13 53.7(4) 8_645 .
O4 Co1 O1 C13 -37.3(4) 12_546 .
O4 Co1 O1 C13 142.7(4) 6_665 .
O1 C13 O2 Co2 15.2(10) . .
C1 C13 O2 Co2 -165.0(5) . .
O6 Co2 O2 C13 -92.1(6) 8_645 .
O7' Co2 O2 C13 165(2) . .
O7 Co2 O2 C13 172.2(8) . .
N2 Co2 O2 C13 137.5(11) . .
N3 Co2 O2 C13 -66(25) 11_667 .
O4 Co2 O2 C13 8.9(6) 12_546 .
O5 Co2 O2 C13 69.6(6) 12_546 .
C14 Co2 O2 C13 39.5(7) 12_546 .
O6 C15 O3 Co1 -6.0(10) . 6_664
C10 C15 O3 Co1 176.0(4) . 6_664
O5 C14 O4 Co1 -111.1(5) . 8_644
C3 C14 O4 Co1 74.0(6) . 8_644
Co2 C14 O4 Co1 -118.4(4) 11_666 8_644
O5 C14 O4 Co2 7.3(5) . 11_666
C3 C14 O4 Co2 -167.6(4) . 11_666
O4 C14 O5 Co2 -7.3(5) . 11_666
C3 C14 O5 Co2 167.7(4) . 11_666
O3 C15 O6 Co2 14.5(9) . 6_664
C10 C15 O6 Co2 -167.5(4) . 6_664
C2S N1S C3S O1S -172(4) . .
C1S N1S C3S O1S -25(7) . .
C2S' N1S' C3S' O1S' 73(7) . .
C1S' N1S' C3S' O1S' -150(5) . .
