#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:05:29 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261635 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241926.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_7241926
loop_
_publ_author_name
'Mohanty, Aurobinda'
'Singh, Udai P.'
'Ghorai, Arijit'
'Banerjee, Susanta'
'Butcher, R. J.'
_publ_section_title
;
 Metal--organic frameworks derived from a semi-rigid anthracene-based
 ligand and sulfonates: proton conductivity and dye degradation studies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              684
_journal_page_last               693
_journal_paper_doi               10.1039/D0CE01275K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
;
2(C69 H59 Co N6 O6), 2(C10 H6 O6 S2), 4(C4 H9 N O), 3(H2 O)
;
_chemical_formula_sum            'C166 H154 Co2 N14 O29 S4'
_chemical_formula_weight         3055.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.022(8)
_cell_angle_beta                 102.243(7)
_cell_angle_gamma                97.748(8)
_cell_formula_units_Z            1
_cell_length_a                   14.095(2)
_cell_length_b                   15.145(2)
_cell_length_c                   19.285(3)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.29
_cell_volume                     3981.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54741
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.251
_diffrn_reflns_theta_min         2.910
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.060
_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     999
_refine_ls_number_reflns         14289
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+0.4156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8894
_reflns_number_total             14289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01275k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7241923--7241927.cif.'
_cod_original_cell_volume        3981.6(10)
_cod_database_code               7241926
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.42008(3) 0.56601(2) 0.21488(2) 0.04151(16) Uani 1 1 d . . . . .
S1A S 0.31668(6) 0.85300(6) 0.54557(5) 0.0520(3) Uani 1 1 d . . . . .
O1A O 0.28949(18) 0.92051(16) 0.58926(14) 0.0654(7) Uani 1 1 d . . . . .
O2A O 0.3774(2) 0.79448(18) 0.58638(16) 0.0745(8) Uani 1 1 d . . . . .
O3A O 0.23410(18) 0.80453(17) 0.49591(15) 0.0679(7) Uani 1 1 d . . . . .
C1A C 0.3888(2) 0.9136(2) 0.49146(18) 0.0417(8) Uani 1 1 d . . . . .
C2A C 0.3567(2) 0.9062(2) 0.41923(19) 0.0462(8) Uani 1 1 d . . . . .
H2AA H 0.301740 0.865511 0.399357 0.055 Uiso 1 1 calc R U . . .
C3A C 0.4050(2) 0.9587(2) 0.37455(19) 0.0506(9) Uani 1 1 d . . . . .
H3AA H 0.381187 0.953166 0.325629 0.061 Uiso 1 1 calc R U . . .
C4A C 0.4863(2) 1.0177(2) 0.40239(18) 0.0430(8) Uani 1 1 d . . . . .
H4AA H 0.517244 1.052717 0.372272 0.052 Uiso 1 1 calc R U . . .
C5A C 0.5248(2) 1.02662(19) 0.47706(17) 0.0392(7) Uani 1 1 d . . . . .
S1B S 0.42020(6) 1.06612(6) 0.14826(5) 0.0511(2) Uani 1 1 d . . . . .
O1B O 0.4645(2) 1.15699(17) 0.14683(15) 0.0755(8) Uani 1 1 d . . . . .
O2B O 0.4440(2) 1.0282(2) 0.21679(14) 0.0865(9) Uani 1 1 d . . . . .
O3B O 0.31624(18) 1.05211(18) 0.11813(15) 0.0718(8) Uani 1 1 d . . . . .
C1B C 0.4709(2) 1.0010(2) 0.09047(18) 0.0426(8) Uani 1 1 d . . . . .
C2B C 0.4995(2) 0.9227(2) 0.11448(19) 0.0478(8) Uani 1 1 d . . . . .
H2BA H 0.493724 0.905902 0.159732 0.057 Uiso 1 1 calc R U . . .
C3B C 0.5377(2) 0.8669(2) 0.07144(19) 0.0511(9) Uani 1 1 d . . . . .
H3BA H 0.555653 0.813069 0.088403 0.061 Uiso 1 1 calc R U . . .
C4B C 0.5486(2) 0.8897(2) 0.00653(19) 0.0482(8) Uani 1 1 d . . . . .
H4BA H 0.574821 0.852024 -0.020637 0.058 Uiso 1 1 calc R U . . .
C5B C 0.5199(2) 0.97233(19) -0.02183(17) 0.0372(7) Uani 1 1 d . . . . .
O1 O 0.48123(15) 0.68065(13) 0.27648(13) 0.0505(6) Uani 1 1 d . . . . .
O2 O 1.28105(16) 0.61133(14) 0.20463(15) 0.0600(7) Uani 1 1 d . . . . .
O3 O 0.56018(15) 0.52883(13) 0.23028(14) 0.0539(6) Uani 1 1 d . . . . .
O4 O 1.35781(15) 0.45296(14) 0.14998(13) 0.0524(6) Uani 1 1 d . . . . .
O5 O 0.38565(18) 0.49609(15) 0.30118(15) 0.0634(7) Uani 1 1 d . . . . .
N1 N 0.68724(16) 0.89190(15) 0.26481(14) 0.0375(6) Uani 1 1 d . . . . .
N2 N 1.18254(18) 0.85062(17) 0.22196(17) 0.0523(8) Uani 1 1 d . . . . .
N3 N 0.66838(17) 0.29163(16) 0.24833(15) 0.0426(7) Uani 1 1 d . . . . .
N4 N 1.14736(17) 0.24743(15) 0.17104(15) 0.0430(7) Uani 1 1 d . . . . .
N5 N 0.2466(3) 0.5621(2) 0.4545(2) 0.0834(11) Uani 1 1 d . . . . .
C1 C 0.5484(2) 0.74405(19) 0.27445(17) 0.0386(7) Uani 1 1 d . . . . .
C2 C 0.5514(2) 0.8284(2) 0.30840(18) 0.0461(8) Uani 1 1 d . . . . .
H2A H 0.505546 0.835584 0.335617 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6186(2) 0.8988(2) 0.30250(18) 0.0437(8) Uani 1 1 d . . . . .
H3A H 0.617181 0.953228 0.325083 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6904(2) 0.81184(19) 0.23363(18) 0.0427(8) Uani 1 1 d . . . . .
H4A H 0.739108 0.806831 0.208531 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6252(2) 0.73878(19) 0.23768(18) 0.0438(8) Uani 1 1 d . . . . .
H5A H 0.630565 0.684723 0.216251 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7518(2) 0.97408(19) 0.25283(19) 0.0428(8) Uani 1 1 d . . . . .
H6A H 0.758509 1.016942 0.292158 0.051 Uiso 1 1 calc R U . . .
H6B H 0.720530 1.000303 0.209930 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8533(2) 0.95736(18) 0.24585(19) 0.0402(8) Uani 1 1 d . . . . .
C8 C 0.8766(2) 0.95067(19) 0.17912(19) 0.0433(8) Uani 1 1 d . . . . .
C9 C 0.8047(3) 0.9504(2) 0.1140(2) 0.0587(10) Uani 1 1 d . . . . .
H9A H 0.740555 0.956939 0.115778 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8286(3) 0.9409(3) 0.0501(2) 0.0753(12) Uani 1 1 d . . . . .
H10A H 0.780891 0.939755 0.008463 0.090 Uiso 1 1 calc R U . . .
C11 C 0.9255(4) 0.9328(3) 0.0471(3) 0.0793(13) Uani 1 1 d . . . . .
H11A H 0.941381 0.926722 0.003041 0.095 Uiso 1 1 calc R U . . .
C12 C 0.9957(3) 0.9335(2) 0.1059(3) 0.0630(11) Uani 1 1 d . . . . .
H12A H 1.059346 0.928859 0.101665 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9755(2) 0.94129(19) 0.1748(2) 0.0466(9) Uani 1 1 d . . . . .
C14 C 1.0474(2) 0.93980(19) 0.2372(2) 0.0486(9) Uani 1 1 d . . . . .
C15 C 1.0217(2) 0.9391(2) 0.3038(2) 0.0487(9) Uani 1 1 d . . . . .
C16 C 1.0886(3) 0.9272(3) 0.3700(3) 0.0684(12) Uani 1 1 d . . . . .
H16A H 1.154040 0.924798 0.369620 0.082 Uiso 1 1 calc R U . . .
C17 C 1.0599(3) 0.9197(3) 0.4320(3) 0.0791(13) Uani 1 1 d . . . . .
H17A H 1.104875 0.909867 0.472976 0.095 Uiso 1 1 calc R U . . .
C18 C 0.9631(3) 0.9263(3) 0.4358(3) 0.0737(12) Uani 1 1 d . . . . .
H18A H 0.943814 0.920015 0.478841 0.088 Uiso 1 1 calc R U . . .
C19 C 0.8972(3) 0.9421(2) 0.3764(2) 0.0608(10) Uani 1 1 d . . . . .
H19A H 0.834154 0.949873 0.380129 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9225(2) 0.94710(19) 0.30783(19) 0.0440(8) Uani 1 1 d . . . . .
C21 C 1.1550(2) 0.9414(2) 0.2331(2) 0.0624(11) Uani 1 1 d . . . . .
H21A H 1.168015 0.977928 0.194473 0.075 Uiso 1 1 calc R U . . .
H21B H 1.196367 0.969258 0.276859 0.075 Uiso 1 1 calc R U . . .
C22 C 1.2638(2) 0.8458(2) 0.19574(19) 0.0462(8) Uani 1 1 d . . . . .
H22A H 1.296999 0.897771 0.182302 0.055 Uiso 1 1 calc R U . . .
C23 C 1.2981(2) 0.7674(2) 0.1885(2) 0.0501(9) Uani 1 1 d . . . . .
H23A H 1.353609 0.766950 0.169748 0.060 Uiso 1 1 calc R U . . .
C24 C 1.2517(2) 0.6866(2) 0.2089(2) 0.0510(9) Uani 1 1 d . . . . .
C25 C 1.1669(3) 0.6957(2) 0.2365(3) 0.0867(16) Uani 1 1 d . . . . .
H25A H 1.131914 0.645278 0.250785 0.104 Uiso 1 1 calc R U . . .
C26 C 1.1366(3) 0.7758(2) 0.2425(3) 0.0860(16) Uani 1 1 d . . . . .
H26A H 1.081754 0.779004 0.261485 0.103 Uiso 1 1 calc R U . . .
C27 C 0.5939(2) 0.4551(2) 0.23925(18) 0.0443(8) Uani 1 1 d . . . . .
C28 C 0.6909(2) 0.4469(2) 0.2336(2) 0.0575(10) Uani 1 1 d . . . . .
H28A H 0.732468 0.497639 0.226774 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7249(2) 0.3673(2) 0.2379(2) 0.0595(10) Uani 1 1 d . . . . .
H29A H 0.788886 0.364756 0.233493 0.071 Uiso 1 1 calc R U . . .
C30 C 0.5772(2) 0.2969(2) 0.25815(18) 0.0435(8) Uani 1 1 d . . . . .
H30A H 0.539036 0.245572 0.267945 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5395(2) 0.3753(2) 0.25413(19) 0.0476(9) Uani 1 1 d . . . . .
H31A H 0.476460 0.376218 0.261348 0.057 Uiso 1 1 calc R U . . .
C32 C 0.7001(2) 0.2013(2) 0.2499(2) 0.0540(10) Uani 1 1 d . . . . .
H32A H 0.651665 0.161158 0.216395 0.065 Uiso 1 1 calc R U . . .
H32B H 0.702221 0.178857 0.296890 0.065 Uiso 1 1 calc R U . . .
C33 C 0.7995(2) 0.20058(19) 0.2319(2) 0.0428(8) Uani 1 1 d . . . . .
C34 C 0.8072(2) 0.18931(19) 0.1613(2) 0.0432(8) Uani 1 1 d . . . . .
C35 C 0.7235(3) 0.1809(2) 0.1023(2) 0.0626(11) Uani 1 1 d . . . . .
H35A H 0.661375 0.181629 0.111462 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7326(3) 0.1719(3) 0.0347(3) 0.0776(12) Uani 1 1 d . . . . .
H36A H 0.677186 0.166413 -0.002032 0.093 Uiso 1 1 calc R U . . .
C37 C 0.8259(4) 0.1709(3) 0.0191(2) 0.0812(13) Uani 1 1 d . . . . .
H37A H 0.831749 0.166058 -0.027913 0.097 Uiso 1 1 calc R U . . .
C38 C 0.9065(3) 0.1769(2) 0.0721(2) 0.0625(10) Uani 1 1 d . . . . .
H38A H 0.967385 0.176277 0.060778 0.075 Uiso 1 1 calc R U . . .
C39 C 0.9012(2) 0.18428(19) 0.14473(19) 0.0425(8) Uani 1 1 d . . . . .
C40 C 0.9848(2) 0.18675(19) 0.20056(19) 0.0415(8) Uani 1 1 d . . . . .
C41 C 0.9774(2) 0.2022(2) 0.27046(19) 0.0443(8) Uani 1 1 d . . . . .
C42 C 1.0610(3) 0.2115(3) 0.3290(2) 0.0693(11) Uani 1 1 d . . . . .
H42A H 1.122202 0.205040 0.320473 0.083 Uiso 1 1 calc R U . . .
C43 C 1.0526(4) 0.2298(3) 0.3972(3) 0.0926(15) Uani 1 1 d . . . . .
H43A H 1.107891 0.237263 0.434159 0.111 Uiso 1 1 calc R U . . .
C44 C 0.9607(4) 0.2370(3) 0.4107(3) 0.0834(13) Uani 1 1 d . . . . .
H44A H 0.955444 0.248433 0.457194 0.100 Uiso 1 1 calc R U . . .
C45 C 0.8797(3) 0.2281(2) 0.3588(2) 0.0633(10) Uani 1 1 d . . . . .
H45A H 0.819566 0.233201 0.369998 0.076 Uiso 1 1 calc R U . . .
C46 C 0.8841(2) 0.2109(2) 0.28700(19) 0.0448(8) Uani 1 1 d . . . . .
C47 C 1.0811(2) 0.1681(2) 0.1855(2) 0.0495(9) Uani 1 1 d . . . . .
H47A H 1.115566 0.139337 0.225920 0.059 Uiso 1 1 calc R U . . .
H47B H 1.067477 0.126121 0.144854 0.059 Uiso 1 1 calc R U . . .
C48 C 1.1378(2) 0.3323(2) 0.1870(2) 0.0541(10) Uani 1 1 d . . . . .
H48A H 1.082553 0.343283 0.203050 0.065 Uiso 1 1 calc R U . . .
C49 C 1.2056(2) 0.4020(2) 0.1806(2) 0.0597(11) Uani 1 1 d . . . . .
H49A H 1.196174 0.459380 0.192759 0.072 Uiso 1 1 calc R U . . .
C50 C 1.2906(2) 0.3895(2) 0.15560(19) 0.0452(8) Uani 1 1 d . . . . .
C51 C 1.2973(2) 0.2998(2) 0.1381(2) 0.0533(9) Uani 1 1 d . . . . .
H51A H 1.350430 0.286762 0.120246 0.064 Uiso 1 1 calc R U . . .
C52 C 1.2284(2) 0.2331(2) 0.1469(2) 0.0509(9) Uani 1 1 d . . . . .
H52A H 1.236366 0.174787 0.136113 0.061 Uiso 1 1 calc R U . . .
C53 C 0.3405(3) 0.5170(3) 0.3467(3) 0.0732(12) Uani 1 1 d . . . . .
C54 C 0.3484(4) 0.6060(3) 0.3767(3) 0.0936(16) Uani 1 1 d . . . . .
H54A H 0.386115 0.651893 0.359179 0.112 Uiso 1 1 calc R U . . .
C55 C 0.3049(3) 0.6254(3) 0.4278(3) 0.0859(15) Uani 1 1 d . . . . .
H55A H 0.314288 0.683916 0.446071 0.103 Uiso 1 1 calc R U . . .
C56 C 0.2341(4) 0.4769(3) 0.4279(3) 0.0930(16) Uani 1 1 d . . . . .
H56A H 0.194378 0.433139 0.445895 0.112 Uiso 1 1 calc R U . . .
C57 C 0.2771(3) 0.4548(3) 0.3770(3) 0.0833(14) Uani 1 1 d . . . . .
H57A H 0.265501 0.395641 0.359951 0.100 Uiso 1 1 calc R U . . .
C58 C 0.2026(3) 0.5867(3) 0.5164(3) 0.0908(15) Uani 1 1 d . . . . .
H58A H 0.241961 0.569479 0.560297 0.109 Uiso 1 1 calc R U . . .
H58B H 0.203487 0.650823 0.519502 0.109 Uiso 1 1 calc R U . . .
C59 C 0.0989(4) 0.5410(3) 0.5073(3) 0.0770(13) Uani 1 1 d . . . . .
C60 C 0.0783(3) 0.4649(3) 0.5466(3) 0.0769(13) Uani 1 1 d . . . . .
C61 C 0.1542(4) 0.4249(4) 0.5911(3) 0.0969(15) Uani 1 1 d . . . . .
H61A H 0.219286 0.450332 0.596296 0.116 Uiso 1 1 calc R U . . .
C62 C 0.1320(4) 0.3501(4) 0.6257(3) 0.1064(17) Uani 1 1 d . . . . .
H62A H 0.182520 0.323695 0.652620 0.128 Uiso 1 1 calc R U . . .
C63 C 0.0350(5) 0.3121(4) 0.6216(3) 0.1027(17) Uani 1 1 d . . . . .
H63A H 0.021448 0.262751 0.647667 0.123 Uiso 1 1 calc R U . . .
C64 C -0.0397(4) 0.3471(3) 0.5796(3) 0.0865(14) Uani 1 1 d . . . . .
H64A H -0.104018 0.321040 0.577065 0.104 Uiso 1 1 calc R U . . .
C65 C -0.0210(4) 0.4230(3) 0.5393(3) 0.0756(12) Uani 1 1 d . . . . .
O1T O 0.45366(17) 0.62803(16) 0.12186(14) 0.0594(6) Uani 1 1 d D . . . .
N1T N 0.4766(3) 0.6189(2) 0.01105(17) 0.0800(10) Uani 1 1 d D . . . .
C1T C 0.4178(3) 0.6157(2) 0.0574(2) 0.0632(10) Uani 1 1 d D . . . .
C2T C 0.3094(3) 0.5985(3) 0.0307(2) 0.0890(14) Uani 1 1 d D . . . .
H2TA H 0.277727 0.596052 0.070137 0.134 Uiso 1 1 calc R U . . .
H2TB H 0.291985 0.542663 0.003583 0.134 Uiso 1 1 calc R U . . .
H2TC H 0.288784 0.645643 0.001012 0.134 Uiso 1 1 calc R U . . .
C3T C 0.4412(4) 0.6155(4) -0.0667(2) 0.1159(19) Uani 1 1 d D . . . .
H3TA H 0.371836 0.595949 -0.078386 0.174 Uiso 1 1 calc R U . . .
H3TB H 0.474094 0.574530 -0.088179 0.174 Uiso 1 1 calc R U . . .
H3TC H 0.454785 0.673839 -0.084072 0.174 Uiso 1 1 calc R U . . .
C4T C 0.5833(3) 0.6305(3) 0.0377(3) 0.0943(15) Uani 1 1 d D . . . .
H4TA H 0.597946 0.611576 0.085575 0.141 Uiso 1 1 calc R U . . .
H4TB H 0.609608 0.692233 0.036765 0.141 Uiso 1 1 calc R U . . .
H4TC H 0.612262 0.595242 0.008179 0.141 Uiso 1 1 calc R U . . .
O1S O 0.2452(2) 0.1093(2) 0.3452(2) 0.1020(11) Uani 1 1 d D . . . .
N1S N 0.3327(3) 0.1779(3) 0.4470(2) 0.0930(12) Uani 1 1 d D . . . .
C1S C 0.3146(3) 0.1647(3) 0.3764(2) 0.0839(14) Uani 1 1 d D . . . .
C2S C 0.3795(3) 0.2168(3) 0.3355(3) 0.1028(17) Uani 1 1 d D . . . .
H2SA H 0.377745 0.184134 0.292009 0.154 Uiso 1 1 calc R U . . .
H2SB H 0.445512 0.226587 0.363207 0.154 Uiso 1 1 calc R U . . .
H2SC H 0.357193 0.273160 0.324932 0.154 Uiso 1 1 calc R U . . .
C3S C 0.4161(4) 0.2400(4) 0.4879(3) 0.121(2) Uani 1 1 d D . . . .
H3SA H 0.441600 0.280557 0.456419 0.182 Uiso 1 1 calc R U . . .
H3SB H 0.466480 0.206895 0.510776 0.182 Uiso 1 1 calc R U . . .
H3SC H 0.394497 0.273022 0.523161 0.182 Uiso 1 1 calc R U . . .
C4S C 0.2724(4) 0.1230(3) 0.4880(3) 0.1084(18) Uani 1 1 d D . . . .
H4SA H 0.220859 0.085166 0.456059 0.163 Uiso 1 1 calc R U . . .
H4SB H 0.244393 0.161086 0.516055 0.163 Uiso 1 1 calc R U . . .
H4SC H 0.312561 0.086974 0.518696 0.163 Uiso 1 1 calc R U . . .
O1W O 0.9543(4) 0.4173(3) 0.2270(4) 0.078(3) Uani 0.530(8) 1 d D . P A 1
H1W1 H 0.942704 0.460434 0.200770 0.117 Uiso 0.530(8) 1 d DR U P A 1
H1W2 H 1.000971 0.440191 0.257908 0.117 Uiso 0.530(8) 1 d DR U P A 1
O1WA O -0.0037(6) 0.4538(6) 0.2983(5) 0.136(4) Uani 0.470(8) 1 d D . P A 2
H1W3 H -0.019120 0.503120 0.309255 0.204 Uiso 0.470(8) 1 d DR U P A 2
H1W4 H 0.054843 0.459696 0.318870 0.204 Uiso 0.470(8) 1 d DR U P A 2
O2W O 0.6056(9) 0.5581(9) 0.3996(6) 0.106(6) Uani 0.314(12) 1 d D U P B 1
H2W1 H 0.625611 0.514209 0.419117 0.159 Uiso 0.314(12) 1 d DR U P B 1
H2W2 H 0.545599 0.547653 0.398180 0.159 Uiso 0.314(12) 1 d DR U P B 1
O2WA O 0.5636(16) 0.4991(17) 0.4227(12) 0.112(10) Uani 0.186(12) 1 d D U P B 2
H2W3 H 0.581648 0.551448 0.414258 0.167 Uiso 0.186(12) 1 d DR U P B 2
H2W4 H 0.584054 0.492804 0.467058 0.167 Uiso 0.186(12) 1 d DR U P B 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'
S S 0.1246 0.1234 '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
O1 Co1 O4 178.17(10) . 1_455 ?
O1 Co1 O3 88.25(8) . . ?
O4 Co1 O3 92.32(8) 1_455 . ?
O1 Co1 O5 93.37(10) . . ?
O4 Co1 O5 88.34(10) 1_455 . ?
O3 Co1 O5 93.50(10) . . ?
O1 Co1 O2 87.82(8) . 1_455 ?
O4 Co1 O2 91.63(9) 1_455 1_455 ?
O3 Co1 O2 176.01(9) . 1_455 ?
O5 Co1 O2 86.06(10) . 1_455 ?
O1 Co1 O1T 90.88(9) . . ?
O4 Co1 O1T 87.43(9) 1_455 . ?
O3 Co1 O1T 85.44(10) . . ?
O5 Co1 O1T 175.59(9) . . ?
O2 Co1 O1T 95.30(10) 1_455 . ?
O2A S1A O3A 112.31(17) . . ?
O2A S1A O1A 113.16(17) . . ?
O3A S1A O1A 113.31(15) . . ?
O2A S1A C1A 107.09(15) . . ?
O3A S1A C1A 104.88(16) . . ?
O1A S1A C1A 105.26(14) . . ?
C2A C1A C5A 120.2(3) . 2_676 ?
C2A C1A S1A 118.9(2) . . ?
C5A C1A S1A 120.7(3) 2_676 . ?
C1A C2A C3A 121.4(3) . . ?
C1A C2A H2AA 119.3 . . ?
C3A C2A H2AA 119.3 . . ?
C4A C3A C2A 120.3(3) . . ?
C4A C3A H3AA 119.9 . . ?
C2A C3A H3AA 119.9 . . ?
C3A C4A C5A 120.9(3) . . ?
C3A C4A H4AA 119.5 . . ?
C5A C4A H4AA 119.5 . . ?
C4A C5A C1A 122.8(3) . 2_676 ?
C4A C5A C5A 118.9(3) . 2_676 ?
C1A C5A C5A 118.3(4) 2_676 2_676 ?
O1B S1B O3B 113.28(17) . . ?
O1B S1B O2B 113.87(18) . . ?
O3B S1B O2B 112.31(19) . . ?
O1B S1B C1B 106.99(15) . . ?
O3B S1B C1B 104.27(14) . . ?
O2B S1B C1B 105.14(17) . . ?
C2B C1B C5B 120.3(3) . 2_675 ?
C2B C1B S1B 117.3(3) . . ?
C5B C1B S1B 122.4(2) 2_675 . ?
C1B C2B C3B 120.6(3) . . ?
C1B C2B H2BA 119.7 . . ?
C3B C2B H2BA 119.7 . . ?
C4B C3B C2B 121.3(3) . . ?
C4B C3B H3BA 119.4 . . ?
C2B C3B H3BA 119.4 . . ?
C3B C4B C5B 120.7(3) . . ?
C3B C4B H4BA 119.6 . . ?
C5B C4B H4BA 119.6 . . ?
C1B C5B C5B 119.7(4) 2_675 2_675 ?
C1B C5B C4B 122.8(3) 2_675 . ?
C5B C5B C4B 117.5(4) 2_675 . ?
C1 O1 Co1 135.4(2) . . ?
C24 O2 Co1 135.6(2) . 1_655 ?
C27 O3 Co1 134.39(19) . . ?
C50 O4 Co1 131.5(2) . 1_655 ?
C53 O5 Co1 130.2(2) . . ?
C3 N1 C4 118.9(2) . . ?
C3 N1 C6 119.1(2) . . ?
C4 N1 C6 121.7(2) . . ?
C26 N2 C22 118.5(3) . . ?
C26 N2 C21 123.4(3) . . ?
C22 N2 C21 117.8(3) . . ?
C29 N3 C30 118.5(3) . . ?
C29 N3 C32 124.2(2) . . ?
C30 N3 C32 117.3(2) . . ?
C48 N4 C52 117.7(3) . . ?
C48 N4 C47 124.1(2) . . ?
C52 N4 C47 117.8(2) . . ?
C56 N5 C55 118.8(4) . . ?
C56 N5 C58 121.5(4) . . ?
C55 N5 C58 119.6(3) . . ?
O1 C1 C2 121.4(3) . . ?
O1 C1 C5 124.2(3) . . ?
C2 C1 C5 114.4(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
N1 C3 C2 121.5(3) . . ?
N1 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
N1 C4 C5 122.4(3) . . ?
N1 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 C1 120.6(3) . . ?
C4 C5 H5A 119.7 . . ?
C1 C5 H5A 119.7 . . ?
N1 C6 C7 113.6(2) . . ?
N1 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C20 C7 C8 120.7(3) . . ?
C20 C7 C6 118.3(3) . . ?
C8 C7 C6 121.0(3) . . ?
C7 C8 C9 122.4(3) . . ?
C7 C8 C13 119.4(3) . . ?
C9 C8 C13 118.2(3) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 122.7(3) . . ?
C14 C13 C8 119.8(3) . . ?
C12 C13 C8 117.5(3) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 C21 120.0(3) . . ?
C15 C14 C21 119.6(3) . . ?
C14 C15 C20 119.4(3) . . ?
C14 C15 C16 124.0(3) . . ?
C20 C15 C16 116.6(3) . . ?
C17 C16 C15 122.6(4) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
C7 C20 C15 119.8(3) . . ?
C7 C20 C19 122.1(3) . . ?
C15 C20 C19 118.1(3) . . ?
N2 C21 C14 113.7(2) . . ?
N2 C21 H21A 108.8 . . ?
C14 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
C14 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 N2 121.9(3) . . ?
C23 C22 H22A 119.0 . . ?
N2 C22 H22A 119.0 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
O2 C24 C23 124.6(3) . . ?
O2 C24 C25 121.3(3) . . ?
C23 C24 C25 114.1(3) . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
N2 C26 C25 122.4(3) . . ?
N2 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
O3 C27 C31 124.1(3) . . ?
O3 C27 C28 121.6(3) . . ?
C31 C27 C28 114.3(3) . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
N3 C29 C28 121.8(3) . . ?
N3 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
N3 C30 C31 121.9(3) . . ?
N3 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C30 C31 C27 121.5(3) . . ?
C30 C31 H31A 119.3 . . ?
C27 C31 H31A 119.3 . . ?
N3 C32 C33 113.6(2) . . ?
N3 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N3 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C46 120.4(3) . . ?
C34 C33 C32 120.3(3) . . ?
C46 C33 C32 119.3(3) . . ?
C33 C34 C39 120.1(3) . . ?
C33 C34 C35 122.9(3) . . ?
C39 C34 C35 117.0(3) . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 121.9(4) . . ?
C37 C38 H38A 119.0 . . ?
C39 C38 H38A 119.0 . . ?
C40 C39 C38 122.2(3) . . ?
C40 C39 C34 119.4(3) . . ?
C38 C39 C34 118.4(3) . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 C47 119.4(3) . . ?
C39 C40 C47 120.5(3) . . ?
C40 C41 C42 122.6(3) . . ?
C40 C41 C46 120.6(3) . . ?
C42 C41 C46 116.8(3) . . ?
C43 C42 C41 121.7(4) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C42 C43 C44 119.4(4) . . ?
C42 C43 H43A 120.3 . . ?
C44 C43 H43A 120.3 . . ?
C45 C44 C43 122.0(4) . . ?
C45 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C33 C46 C45 121.8(3) . . ?
C33 C46 C41 119.2(3) . . ?
C45 C46 C41 119.0(3) . . ?
N4 C47 C40 115.5(2) . . ?
N4 C47 H47A 108.4 . . ?
C40 C47 H47A 108.4 . . ?
N4 C47 H47B 108.4 . . ?
C40 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
N4 C48 C49 122.4(3) . . ?
N4 C48 H48A 118.8 . . ?
C49 C48 H48A 118.8 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49A 119.3 . . ?
C50 C49 H49A 119.3 . . ?
O4 C50 C51 121.5(3) . . ?
O4 C50 C49 123.8(3) . . ?
C51 C50 C49 114.7(3) . . ?
C52 C51 C50 121.2(3) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C51 C52 N4 122.6(3) . . ?
C51 C52 H52A 118.7 . . ?
N4 C52 H52A 118.7 . . ?
O5 C53 C57 124.0(4) . . ?
O5 C53 C54 124.1(4) . . ?
C57 C53 C54 111.8(4) . . ?
C55 C54 C53 123.0(4) . . ?
C55 C54 H54A 118.5 . . ?
C53 C54 H54A 118.5 . . ?
C54 C55 N5 121.6(4) . . ?
C54 C55 H55A 119.2 . . ?
N5 C55 H55A 119.2 . . ?
C57 C56 N5 121.4(4) . . ?
C57 C56 H56A 119.3 . . ?
N5 C56 H56A 119.3 . . ?
C56 C57 C53 123.4(4) . . ?
C56 C57 H57A 118.3 . . ?
C53 C57 H57A 118.3 . . ?
C59 C58 N5 111.0(4) . . ?
C59 C58 H58A 109.4 . . ?
N5 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
N5 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C65 120.7(4) . 2_566 ?
C60 C59 C58 119.9(5) . . ?
C65 C59 C58 119.4(4) 2_566 . ?
C59 C60 C61 122.3(5) . . ?
C59 C60 C65 119.7(5) . . ?
C61 C60 C65 117.9(5) . . ?
C62 C61 C60 120.6(5) . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
C61 C62 C63 121.4(6) . . ?
C61 C62 H62A 119.3 . . ?
C63 C62 H62A 119.3 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C63 C64 C65 121.1(5) . . ?
C63 C64 H64A 119.4 . . ?
C65 C64 H64A 119.4 . . ?
C64 C65 C60 118.6(5) . . ?
C64 C65 C59 121.8(4) . 2_566 ?
C60 C65 C59 119.6(4) . 2_566 ?
C1T O1T Co1 133.6(2) . . ?
C1T N1T C4T 119.4(3) . . ?
C1T N1T C3T 124.0(4) . . ?
C4T N1T C3T 116.6(3) . . ?
O1T C1T N1T 119.9(3) . . ?
O1T C1T C2T 120.7(3) . . ?
N1T C1T C2T 119.4(4) . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
N1T C3T H3TA 109.5 . . ?
N1T C3T H3TB 109.5 . . ?
H3TA C3T H3TB 109.5 . . ?
N1T C3T H3TC 109.5 . . ?
H3TA C3T H3TC 109.5 . . ?
H3TB C3T H3TC 109.5 . . ?
N1T C4T H4TA 109.5 . . ?
N1T C4T H4TB 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
N1T C4T H4TC 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
C1S N1S C4S 119.4(4) . . ?
C1S N1S C3S 123.6(4) . . ?
C4S N1S C3S 116.8(4) . . ?
O1S C1S N1S 120.6(4) . . ?
O1S C1S C2S 120.1(4) . . ?
N1S C1S C2S 119.3(4) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
H1W1 O1W H1W2 102.1 . . ?
H1W3 O1WA H1W4 101.0 . . ?
H2W1 O2W H2W2 102.2 . . ?
H2W3 O2WA H2W4 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.063(2) . ?
Co1 O4 2.079(2) 1_455 ?
Co1 O3 2.089(2) . ?
Co1 O5 2.096(3) . ?
Co1 O2 2.134(2) 1_455 ?
Co1 O1T 2.151(3) . ?
S1A O2A 1.443(3) . ?
S1A O3A 1.443(3) . ?
S1A O1A 1.454(2) . ?
S1A C1A 1.789(3) . ?
C1A C2A 1.368(5) . ?
C1A C5A 1.428(4) 2_676 ?
C2A C3A 1.401(5) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.359(4) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.424(5) . ?
C4A H4AA 0.9300 . ?
C5A C5A 1.435(6) 2_676 ?
S1B O1B 1.436(3) . ?
S1B O3B 1.442(3) . ?
S1B O2B 1.443(3) . ?
S1B C1B 1.793(3) . ?
C1B C2B 1.361(4) . ?
C1B C5B 1.418(5) 2_675 ?
C2B C3B 1.407(5) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.339(5) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.448(4) . ?
C4B H4BA 0.9300 . ?
C5B C5B 1.424(6) 2_675 ?
O1 C1 1.262(3) . ?
O2 C24 1.272(4) . ?
O3 C27 1.272(4) . ?
O4 C50 1.278(4) . ?
O5 C53 1.248(5) . ?
N1 C3 1.342(4) . ?
N1 C4 1.354(3) . ?
N1 C6 1.491(4) . ?
N2 C26 1.337(4) . ?
N2 C22 1.357(4) . ?
N2 C21 1.502(4) . ?
N3 C29 1.349(4) . ?
N3 C30 1.351(4) . ?
N3 C32 1.494(4) . ?
N4 C48 1.347(4) . ?
N4 C52 1.363(4) . ?
N4 C47 1.488(4) . ?
N5 C56 1.354(5) . ?
N5 C55 1.358(5) . ?
N5 C58 1.520(5) . ?
C1 C2 1.417(4) . ?
C1 C5 1.424(4) . ?
C2 C3 1.350(4) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.355(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.519(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C20 1.399(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.436(5) . ?
C8 C13 1.440(4) . ?
C9 C10 1.355(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.401(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.336(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.422(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.401(5) . ?
C14 C15 1.408(5) . ?
C14 C21 1.532(4) . ?
C15 C20 1.438(4) . ?
C15 C16 1.447(6) . ?
C16 C17 1.344(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.397(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.360(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.441(5) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.356(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.411(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.428(5) . ?
C25 C26 1.350(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C31 1.410(4) . ?
C27 C28 1.416(4) . ?
C28 C29 1.353(4) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.361(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.515(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.397(5) . ?
C33 C46 1.407(5) . ?
C34 C39 1.439(4) . ?
C34 C35 1.444(5) . ?
C35 C36 1.344(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.411(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.350(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.422(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.413(5) . ?
C40 C41 1.392(5) . ?
C40 C47 1.508(4) . ?
C41 C42 1.438(5) . ?
C41 C46 1.440(4) . ?
C42 C43 1.371(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.392(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.339(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.421(5) . ?
C45 H45A 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.351(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.417(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.414(4) . ?
C51 C52 1.343(4) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C57 1.429(6) . ?
C53 C54 1.438(6) . ?
C54 C55 1.314(6) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 C57 1.317(6) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C59 1.503(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.422(6) . ?
C59 C65 1.438(7) 2_566 ?
C60 C61 1.432(7) . ?
C60 C65 1.434(6) . ?
C61 C62 1.358(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.395(7) . ?
C62 H62A 0.9300 . ?
C63 C64 1.360(7) . ?
C63 H63A 0.9300 . ?
C64 C65 1.425(6) . ?
C64 H64A 0.9300 . ?
O1T C1T 1.239(4) . ?
N1T C1T 1.339(4) . ?
N1T C4T 1.469(4) . ?
N1T C3T 1.473(4) . ?
C1T C2T 1.490(5) . ?
C2T H2TA 0.9600 . ?
C2T H2TB 0.9600 . ?
C2T H2TC 0.9600 . ?
C3T H3TA 0.9600 . ?
C3T H3TB 0.9600 . ?
C3T H3TC 0.9600 . ?
C4T H4TA 0.9600 . ?
C4T H4TB 0.9600 . ?
C4T H4TC 0.9600 . ?
O1S C1S 1.238(4) . ?
N1S C1S 1.337(4) . ?
N1S C4S 1.468(4) . ?
N1S C3S 1.473(4) . ?
C1S C2S 1.488(5) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
O1W H1W1 0.8456 . ?
O1W H1W2 0.8203 . ?
O1WA H1W3 0.8417 . ?
O1WA H1W4 0.8284 . ?
O2W H2W1 0.8227 . ?
O2W H2W2 0.8328 . ?
O2WA H2W3 0.8285 . ?
O2WA H2W4 0.8543 . ?
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
_geom_hbond_publ_flag
C3 H3A O1A 0.93 2.53 3.349(4) 147.1 2_676 yes
C5 H5A O3 0.93 2.48 3.180(4) 132.5 . yes
C21 H21B O1S 0.97 2.42 3.244(5) 143.1 1_665 yes
C22 H22A O2B 0.93 2.63 3.446(5) 147.2 1_655 yes
C29 H29A O1W^a 0.93 2.39 3.273(5) 158.4 . yes
C31 H31A O5 0.93 2.55 3.274(4) 134.6 . yes
C48 H48A O1W^a 0.93 2.37 3.263(5) 160.8 . yes
C49 H49A O2 0.93 2.43 3.198(4) 140.0 . yes
C52 H52A O3B 0.93 2.36 3.241(4) 159.1 1_645 yes
C54 H54A O1 0.93 2.30 3.092(5) 142.3 . yes
C55 H55A O3A 0.93 2.55 3.353(5) 145.1 . yes
C58 H58B O3A 0.97 2.38 3.311(6) 160.7 . yes
C2T H2TA O2 0.96 2.59 3.467(5) 152.1 1_455 yes
C2S H2SB O2A 0.96 2.54 3.466(6) 161.0 2_666 yes
O2W^a H2W2^a O5 0.83 2.62 3.279(12) 136.7 . yes
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
O2A S1A C1A C2A 120.5(3) . . . . ?
O3A S1A C1A C2A 0.9(3) . . . . ?
O1A S1A C1A C2A -118.8(3) . . . . ?
O2A S1A C1A C5A -63.6(3) . . . 2_676 ?
O3A S1A C1A C5A 176.8(2) . . . 2_676 ?
O1A S1A C1A C5A 57.1(3) . . . 2_676 ?
C5A C1A C2A C3A -2.3(5) 2_676 . . . ?
S1A C1A C2A C3A 173.6(2) . . . . ?
C1A C2A C3A C4A 1.0(5) . . . . ?
C2A C3A C4A C5A 0.8(5) . . . . ?
C3A C4A C5A C1A 178.7(3) . . . 2_676 ?
C3A C4A C5A C5A -1.2(5) . . . 2_676 ?
O1B S1B C1B C2B 135.2(3) . . . . ?
O3B S1B C1B C2B -104.6(3) . . . . ?
O2B S1B C1B C2B 13.8(3) . . . . ?
O1B S1B C1B C5B -45.9(3) . . . 2_675 ?
O3B S1B C1B C5B 74.3(3) . . . 2_675 ?
O2B S1B C1B C5B -167.3(3) . . . 2_675 ?
C5B C1B C2B C3B -0.5(5) 2_675 . . . ?
S1B C1B C2B C3B 178.4(3) . . . . ?
C1B C2B C3B C4B 1.2(5) . . . . ?
C2B C3B C4B C5B -0.9(5) . . . . ?
C3B C4B C5B C1B -179.3(3) . . . 2_675 ?
C3B C4B C5B C5B 0.0(5) . . . 2_675 ?
Co1 O1 C1 C2 156.9(2) . . . . ?
Co1 O1 C1 C5 -21.6(5) . . . . ?
O1 C1 C2 C3 -175.2(3) . . . . ?
C5 C1 C2 C3 3.6(5) . . . . ?
C4 N1 C3 C2 -1.7(5) . . . . ?
C6 N1 C3 C2 172.7(3) . . . . ?
C1 C2 C3 N1 -1.0(5) . . . . ?
C3 N1 C4 C5 1.6(5) . . . . ?
C6 N1 C4 C5 -172.6(3) . . . . ?
N1 C4 C5 C1 1.2(5) . . . . ?
O1 C1 C5 C4 175.1(3) . . . . ?
C2 C1 C5 C4 -3.6(5) . . . . ?
C3 N1 C6 C7 149.8(3) . . . . ?
C4 N1 C6 C7 -35.9(4) . . . . ?
N1 C6 C7 C20 -78.6(3) . . . . ?
N1 C6 C7 C8 100.2(3) . . . . ?
C20 C7 C8 C9 172.6(3) . . . . ?
C6 C7 C8 C9 -6.2(4) . . . . ?
C20 C7 C8 C13 -5.7(4) . . . . ?
C6 C7 C8 C13 175.5(2) . . . . ?
C7 C8 C9 C10 -177.8(3) . . . . ?
C13 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C11 C12 C13 C14 178.2(3) . . . . ?
C11 C12 C13 C8 -1.5(5) . . . . ?
C7 C8 C13 C14 -0.6(4) . . . . ?
C9 C8 C13 C14 -179.0(3) . . . . ?
C7 C8 C13 C12 179.2(3) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
C12 C13 C14 C15 -173.9(3) . . . . ?
C8 C13 C14 C15 5.9(4) . . . . ?
C12 C13 C14 C21 7.7(4) . . . . ?
C8 C13 C14 C21 -172.5(3) . . . . ?
C13 C14 C15 C20 -5.0(4) . . . . ?
C21 C14 C15 C20 173.5(3) . . . . ?
C13 C14 C15 C16 172.6(3) . . . . ?
C21 C14 C15 C16 -9.0(5) . . . . ?
C14 C15 C16 C17 -174.5(4) . . . . ?
C20 C15 C16 C17 3.1(5) . . . . ?
C15 C16 C17 C18 -2.5(6) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C17 C18 C19 C20 3.7(6) . . . . ?
C8 C7 C20 C15 6.7(4) . . . . ?
C6 C7 C20 C15 -174.5(2) . . . . ?
C8 C7 C20 C19 -171.8(3) . . . . ?
C6 C7 C20 C19 7.0(4) . . . . ?
C14 C15 C20 C7 -1.3(4) . . . . ?
C16 C15 C20 C7 -179.1(3) . . . . ?
C14 C15 C20 C19 177.3(3) . . . . ?
C16 C15 C20 C19 -0.5(4) . . . . ?
C18 C19 C20 C7 175.7(3) . . . . ?
C18 C19 C20 C15 -2.9(5) . . . . ?
C26 N2 C21 C14 -26.7(6) . . . . ?
C22 N2 C21 C14 159.6(3) . . . . ?
C13 C14 C21 N2 -86.8(4) . . . . ?
C15 C14 C21 N2 94.8(4) . . . . ?
C26 N2 C22 C23 1.3(6) . . . . ?
C21 N2 C22 C23 175.3(3) . . . . ?
N2 C22 C23 C24 -0.8(6) . . . . ?
Co1 O2 C24 C23 33.2(6) 1_655 . . . ?
Co1 O2 C24 C25 -145.9(3) 1_655 . . . ?
C22 C23 C24 O2 -178.8(4) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
O2 C24 C25 C26 178.7(5) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C22 N2 C26 C25 -1.5(7) . . . . ?
C21 N2 C26 C25 -175.1(5) . . . . ?
C24 C25 C26 N2 1.1(8) . . . . ?
Co1 O3 C27 C31 -12.4(5) . . . . ?
Co1 O3 C27 C28 166.4(3) . . . . ?
O3 C27 C28 C29 -175.0(4) . . . . ?
C31 C27 C28 C29 3.9(6) . . . . ?
C30 N3 C29 C28 -3.2(6) . . . . ?
C32 N3 C29 C28 176.8(4) . . . . ?
C27 C28 C29 N3 -0.6(6) . . . . ?
C29 N3 C30 C31 3.4(5) . . . . ?
C32 N3 C30 C31 -176.6(3) . . . . ?
N3 C30 C31 C27 0.2(5) . . . . ?
O3 C27 C31 C30 175.2(3) . . . . ?
C28 C27 C31 C30 -3.7(5) . . . . ?
C29 N3 C32 C33 -5.3(5) . . . . ?
C30 N3 C32 C33 174.8(3) . . . . ?
N3 C32 C33 C34 -88.0(4) . . . . ?
N3 C32 C33 C46 92.3(4) . . . . ?
C46 C33 C34 C39 2.7(4) . . . . ?
C32 C33 C34 C39 -177.0(3) . . . . ?
C46 C33 C34 C35 -178.2(3) . . . . ?
C32 C33 C34 C35 2.1(5) . . . . ?
C33 C34 C35 C36 178.6(4) . . . . ?
C39 C34 C35 C36 -2.4(5) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C36 C37 C38 1.4(7) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C40 177.2(3) . . . . ?
C37 C38 C39 C34 -2.8(5) . . . . ?
C33 C34 C39 C40 2.9(4) . . . . ?
C35 C34 C39 C40 -176.2(3) . . . . ?
C33 C34 C39 C38 -177.1(3) . . . . ?
C35 C34 C39 C38 3.8(4) . . . . ?
C38 C39 C40 C41 174.1(3) . . . . ?
C34 C39 C40 C41 -5.9(4) . . . . ?
C38 C39 C40 C47 -9.1(5) . . . . ?
C34 C39 C40 C47 170.9(3) . . . . ?
C39 C40 C41 C42 -175.6(3) . . . . ?
C47 C40 C41 C42 7.5(5) . . . . ?
C39 C40 C41 C46 3.3(4) . . . . ?
C47 C40 C41 C46 -173.5(3) . . . . ?
C40 C41 C42 C43 177.7(4) . . . . ?
C46 C41 C42 C43 -1.3(6) . . . . ?
C41 C42 C43 C44 1.8(7) . . . . ?
C42 C43 C44 C45 -1.1(8) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C34 C33 C46 C45 176.0(3) . . . . ?
C32 C33 C46 C45 -4.3(5) . . . . ?
C34 C33 C46 C41 -5.2(4) . . . . ?
C32 C33 C46 C41 174.5(3) . . . . ?
C44 C45 C46 C33 179.5(4) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C40 C41 C46 C33 2.2(4) . . . . ?
C42 C41 C46 C33 -178.7(3) . . . . ?
C40 C41 C46 C45 -179.0(3) . . . . ?
C42 C41 C46 C45 0.1(5) . . . . ?
C48 N4 C47 C40 16.5(5) . . . . ?
C52 N4 C47 C40 -170.5(3) . . . . ?
C41 C40 C47 N4 -92.4(4) . . . . ?
C39 C40 C47 N4 90.8(4) . . . . ?
C52 N4 C48 C49 -0.7(6) . . . . ?
C47 N4 C48 C49 172.3(4) . . . . ?
N4 C48 C49 C50 0.8(7) . . . . ?
Co1 O4 C50 C51 -139.6(3) 1_655 . . . ?
Co1 O4 C50 C49 39.2(5) 1_655 . . . ?
C48 C49 C50 O4 -178.5(4) . . . . ?
C48 C49 C50 C51 0.4(6) . . . . ?
O4 C50 C51 C52 177.2(4) . . . . ?
C49 C50 C51 C52 -1.6(6) . . . . ?
C50 C51 C52 N4 1.8(6) . . . . ?
C48 N4 C52 C51 -0.6(5) . . . . ?
C47 N4 C52 C51 -174.0(4) . . . . ?
Co1 O5 C53 C57 144.7(4) . . . . ?
Co1 O5 C53 C54 -37.5(7) . . . . ?
O5 C53 C54 C55 -175.6(5) . . . . ?
C57 C53 C54 C55 2.5(8) . . . . ?
C53 C54 C55 N5 -1.9(9) . . . . ?
C56 N5 C55 C54 0.5(8) . . . . ?
C58 N5 C55 C54 176.5(5) . . . . ?
C55 N5 C56 C57 -0.1(8) . . . . ?
C58 N5 C56 C57 -176.0(5) . . . . ?
N5 C56 C57 C53 0.9(9) . . . . ?
O5 C53 C57 C56 176.1(5) . . . . ?
C54 C53 C57 C56 -2.0(8) . . . . ?
C56 N5 C58 C59 -43.6(7) . . . . ?
C55 N5 C58 C59 140.6(5) . . . . ?
N5 C58 C59 C60 102.5(5) . . . . ?
N5 C58 C59 C65 -79.7(5) . . . 2_566 ?
C65 C59 C60 C61 177.1(4) 2_566 . . . ?
C58 C59 C60 C61 -5.1(6) . . . . ?
C65 C59 C60 C65 0.5(7) 2_566 . . . ?
C58 C59 C60 C65 178.3(4) . . . . ?
C59 C60 C61 C62 -177.4(5) . . . . ?
C65 C60 C61 C62 -0.7(7) . . . . ?
C60 C61 C62 C63 -2.8(9) . . . . ?
C61 C62 C63 C64 3.3(9) . . . . ?
C62 C63 C64 C65 -0.3(8) . . . . ?
C63 C64 C65 C60 -3.1(7) . . . . ?
C63 C64 C65 C59 177.8(4) . . . 2_566 ?
C59 C60 C65 C64 -179.7(4) . . . . ?
C61 C60 C65 C64 3.6(6) . . . . ?
C59 C60 C65 C59 -0.5(7) . . . 2_566 ?
C61 C60 C65 C59 -177.3(4) . . . 2_566 ?
Co1 O1T C1T N1T -139.0(3) . . . . ?
Co1 O1T C1T C2T 41.8(5) . . . . ?
C4T N1T C1T O1T 4.5(6) . . . . ?
C3T N1T C1T O1T -172.7(4) . . . . ?
C4T N1T C1T C2T -176.3(4) . . . . ?
C3T N1T C1T C2T 6.5(6) . . . . ?
C4S N1S C1S O1S 2.9(6) . . . . ?
C3S N1S C1S O1S 177.5(4) . . . . ?
C4S N1S C1S C2S -176.5(4) . . . . ?
C3S N1S C1S C2S -1.9(7) . . . . ?
