#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:24:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131823.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_4131823
loop_
_publ_author_name
'Cullen, William'
'Metherell, Alexander J.'
'Wragg, Ashley B.'
'Taylor, Christopher G. P.'
'Williams, Nicholas H.'
'Ward, Michael D.'
_publ_section_title
;
 Catalysis in a Cationic Coordination Cage Using a Cavity-Bound Guest and
 Surface-Bound Anions: Inhibition, Activation, and Autocatalysis.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2821
_journal_page_last               2828
_journal_paper_doi               10.1021/jacs.7b11334
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C342 H334 Cl16 Co8 N72 O29'
_chemical_formula_weight         6955.43
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   33.0793(5)
_cell_length_b                   33.0793(5)
_cell_length_c                   34.2247(8)
_cell_measurement_reflns_used    54849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     32432.7(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            66123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.541
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Light Orange'
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       Block
_exptl_crystal_F_000             10830
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.677
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.622
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12756
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.623
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1299
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3901
_refine_ls_wR_factor_ref         0.4097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8774
_reflns_number_total             12756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b11334_si_002.cif
_cod_data_source_block           r-3_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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_cell_volume        32432.8(12)
_cod_database_code               4131823
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_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_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 0.70593(3) 0.97011(3) 0.08964(2) 0.0552(3) Uani 1 1 d . . . . .
Co2 Co 1.0000 1.0000 0.26601(4) 0.0583(4) Uani 1 3 d S T P . .
N11A N 0.70805(18) 1.02144(19) 0.05019(16) 0.0627(13) Uani 1 1 d . . . . .
C12A C 0.7372(2) 1.0667(2) 0.06089(18) 0.0571(15) Uani 1 1 d . . . . .
C13A C 0.7413(2) 1.1031(2) 0.0385(2) 0.0664(17) Uani 1 1 d . . . . .
H13A H 0.7620 1.1345 0.0459 0.080 Uiso 1 1 calc R U . . .
C14A C 0.7149(3) 1.0934(3) 0.0055(2) 0.079(2) Uani 1 1 d . . . . .
H14A H 0.7174 1.1182 -0.0102 0.095 Uiso 1 1 calc R U . . .
C15A C 0.6849(3) 1.0484(3) -0.0053(2) 0.075(2) Uani 1 1 d . . . . .
H15A H 0.6660 1.0415 -0.0280 0.091 Uiso 1 1 calc R U . . .
C16A C 0.6829(2) 1.0131(3) 0.0178(2) 0.0700(18) Uani 1 1 d . . . . .
H16A H 0.6627 0.9817 0.0101 0.084 Uiso 1 1 calc R U . . .
N21A N 0.78089(18) 1.05034(17) 0.15006(15) 0.0580(13) Uani 1 1 d . . . . .
N22A N 0.75677(16) 1.03466(16) 0.11618(13) 0.0517(11) Uani 1 1 d . . . . .
C23A C 0.8021(3) 1.0973(2) 0.1513(2) 0.0691(18) Uani 1 1 d . . . . .
H23A H 0.8215 1.1166 0.1718 0.083 Uiso 1 1 calc R U . . .
C24A C 0.7909(2) 1.1125(2) 0.1182(2) 0.0677(17) Uani 1 1 d . . . . .
H24A H 0.8008 1.1438 0.1108 0.081 Uiso 1 1 calc R U . . .
C25A C 0.7622(2) 1.0725(2) 0.09769(18) 0.0561(15) Uani 1 1 d . . . . .
C26A C 0.7869(2) 1.0198(2) 0.17665(17) 0.0576(15) Uani 1 1 d . . . . .
H26A H 0.7577 0.9892 0.1777 0.069 Uiso 1 1 calc R U . . .
H26B H 0.7932 1.0334 0.2032 0.069 Uiso 1 1 calc R U . . .
N31A N 1.0178(2) 0.9567(2) 0.30076(17) 0.0732(16) Uani 1 1 d . . . . .
C32A C 0.9954(3) 0.9112(3) 0.2917(2) 0.0726(19) Uani 1 1 d . . . . .
C33A C 1.0006(3) 0.8780(3) 0.3125(3) 0.092(2) Uani 1 1 d . . . . .
H33A H 0.9850 0.8462 0.3047 0.110 Uiso 1 1 calc R U . . .
C34A C 1.0290(5) 0.8929(4) 0.3446(3) 0.125(4) Uani 1 1 d . . . . .
H34A H 1.0331 0.8711 0.3597 0.150 Uiso 1 1 calc R U . . .
C35A C 1.0511(5) 0.9382(5) 0.3546(3) 0.135(4) Uani 1 1 d . . . . .
H35A H 1.0708 0.9482 0.3769 0.163 Uiso 1 1 calc R U . . .
C36A C 1.0459(3) 0.9709(3) 0.3331(3) 0.098(3) Uani 1 1 d . . . . .
H36A H 1.0615 1.0028 0.3408 0.118 Uiso 1 1 calc R U . . .
N41A N 0.93522(17) 0.91219(17) 0.20767(15) 0.0563(12) Uani 1 1 d . . . . .
N42A N 0.96385(17) 0.93262(16) 0.23723(15) 0.0557(12) Uani 1 1 d . . . . .
C43A C 0.9657(2) 0.8988(2) 0.2574(2) 0.0656(17) Uani 1 1 d . . . . .
C44A C 0.9376(2) 0.8558(2) 0.2390(2) 0.074(2) Uani 1 1 d . . . . .
H44A H 0.9327 0.8263 0.2471 0.089 Uiso 1 1 calc R U . . .
C45A C 0.9186(2) 0.8646(2) 0.2072(2) 0.0704(18) Uani 1 1 d . . . . .
H45A H 0.8981 0.8427 0.1886 0.084 Uiso 1 1 calc R U . . .
C46A C 0.9230(2) 0.9371(2) 0.18043(18) 0.0567(15) Uani 1 1 d . . . . .
H46A H 0.9156 0.9207 0.1550 0.068 Uiso 1 1 calc R U . . .
H46B H 0.9504 0.9686 0.1765 0.068 Uiso 1 1 calc R U . . .
C51A C 0.8269(2) 1.0127(2) 0.16397(17) 0.0535(14) Uani 1 1 d . . . . .
C52A C 0.8551(2) 1.0378(2) 0.13302(16) 0.0560(14) Uani 1 1 d . . . . .
H52A H 0.8504 1.0606 0.1202 0.067 Uiso 1 1 calc R U . . .
C53A C 0.8910(2) 1.0293(2) 0.12044(18) 0.0622(16) Uani 1 1 d . . . . .
H53A H 0.9096 1.0461 0.0987 0.075 Uiso 1 1 calc R U . . .
C54A C 0.8994(2) 0.9979(2) 0.13865(17) 0.0552(14) Uani 1 1 d . . . . .
H54A H 0.9233 0.9923 0.1293 0.066 Uiso 1 1 calc R U . . .
C55A C 0.8721(2) 0.9731(2) 0.17216(16) 0.0519(14) Uani 1 1 d . . . . .
C56A C 0.8347(2) 0.9796(2) 0.18491(16) 0.0533(14) Uani 1 1 d . . . . .
C61A C 0.8082(2) 0.9550(2) 0.21697(17) 0.0549(14) Uani 1 1 d . . . . .
H61A H 0.7830 0.9590 0.2251 0.066 Uiso 1 1 calc R U . . .
C62A C 0.8179(2) 0.9249(2) 0.2371(2) 0.0632(16) Uani 1 1 d . . . . .
H62A H 0.7994 0.9082 0.2589 0.076 Uiso 1 1 calc R U . . .
C63A C 0.8550(2) 0.9189(2) 0.22541(19) 0.0585(15) Uani 1 1 d . . . . .
H63A H 0.8617 0.8985 0.2399 0.070 Uiso 1 1 calc R U . . .
C64A C 0.88204(19) 0.9419(2) 0.19337(17) 0.0539(14) Uani 1 1 d . . . . .
N11B N 0.71067(19) 0.92138(17) 0.12732(16) 0.0640(14) Uani 1 1 d . . . . .
C12B C 0.7427(2) 0.9094(2) 0.11701(19) 0.0627(16) Uani 1 1 d . . . . .
C13B C 0.7490(3) 0.8778(2) 0.1399(2) 0.0701(19) Uani 1 1 d . . . . .
H13B H 0.7717 0.8697 0.1325 0.084 Uiso 1 1 calc R U . . .
C14B C 0.7229(3) 0.8587(2) 0.1722(2) 0.088(3) Uani 1 1 d . . . . .
H14B H 0.7275 0.8379 0.1883 0.105 Uiso 1 1 calc R U . . .
C15B C 0.6883(3) 0.8709(3) 0.1813(2) 0.081(2) Uani 1 1 d . . . . .
H15B H 0.6684 0.8573 0.2032 0.098 Uiso 1 1 calc R U . . .
C16B C 0.6843(3) 0.9016(2) 0.15884(19) 0.0715(19) Uani 1 1 d . . . . .
H16B H 0.6615 0.9097 0.1656 0.086 Uiso 1 1 calc R U . . .
N21B N 0.78373(17) 0.96836(17) 0.02784(15) 0.0561(12) Uani 1 1 d . . . . .
N22B N 0.75645(17) 0.95669(16) 0.06003(14) 0.0527(12) Uani 1 1 d . . . . .
C23B C 0.7676(2) 0.9292(2) 0.08195(18) 0.0563(15) Uani 1 1 d . . . . .
C24B C 0.8023(2) 0.9242(2) 0.06346(19) 0.0607(16) Uani 1 1 d . . . . .
H24B H 0.8166 0.9072 0.0725 0.073 Uiso 1 1 calc R U . . .
C25B C 0.8112(2) 0.9487(2) 0.0297(2) 0.0658(17) Uani 1 1 d . . . . .
H25B H 0.8332 0.9517 0.0104 0.079 Uiso 1 1 calc R U . . .
C26B C 0.7852(2) 1.0001(2) -0.00161(18) 0.0593(15) Uani 1 1 d . . . . .
H26C H 0.7533 0.9950 -0.0053 0.071 Uiso 1 1 calc R U . . .
H26D H 0.7951 0.9928 -0.0266 0.071 Uiso 1 1 calc R U . . .
N31B N 0.65143(19) 0.97417(19) 0.12363(16) 0.0658(14) Uani 1 1 d . . . . .
C32B C 0.6084(2) 0.9428(3) 0.11365(19) 0.0685(17) Uani 1 1 d . . . . .
C33B C 0.5683(3) 0.9420(3) 0.1312(2) 0.079(2) Uani 1 1 d . . . . .
H33B H 0.5373 0.9195 0.1239 0.095 Uiso 1 1 calc R U . . .
C34B C 0.5771(3) 0.9755(3) 0.1590(3) 0.093(2) Uani 1 1 d . . . . .
H34B H 0.5518 0.9765 0.1710 0.111 Uiso 1 1 calc R U . . .
C35B C 0.6216(3) 1.0072(3) 0.1696(3) 0.098(3) Uani 1 1 d . . . . .
H35B H 0.6276 1.0293 0.1897 0.118 Uiso 1 1 calc R U . . .
C36B C 0.6584(3) 1.0061(3) 0.1500(2) 0.083(2) Uani 1 1 d . . . . .
H36B H 0.6895 1.0293 0.1561 0.099 Uiso 1 1 calc R U . . .
N41B N 0.62628(18) 0.8817(2) 0.03839(17) 0.0706(16) Uani 1 1 d . . . . .
N42B N 0.64124(17) 0.91563(18) 0.06578(15) 0.0585(13) Uani 1 1 d . . . . .
C43B C 0.6024(2) 0.9096(3) 0.0836(2) 0.0710(19) Uani 1 1 d . . . . .
C44B C 0.5632(3) 0.8713(3) 0.0684(3) 0.092(3) Uani 1 1 d . . . . .
H44B H 0.5317 0.8590 0.0766 0.111 Uiso 1 1 calc R U . . .
C45B C 0.5795(3) 0.8549(3) 0.0389(3) 0.103(3) Uani 1 1 d . . . . .
H45B H 0.5612 0.8294 0.0221 0.124 Uiso 1 1 calc R U . . .
C46B C 0.8794(3) 1.2200(2) -0.01182(19) 0.0683(18) Uani 1 1 d . . . . .
H46C H 0.8678 1.2237 0.0138 0.082 Uiso 1 1 calc R U . . .
H46D H 0.9113 1.2252 -0.0079 0.082 Uiso 1 1 calc R U . . .
C51B C 0.8180(2) 1.0514(2) 0.00813(16) 0.0524(14) Uani 1 1 d . . . . .
C52B C 0.8472(2) 1.0626(2) 0.03981(17) 0.0599(16) Uani 1 1 d . . . . .
H52B H 0.8475 1.0385 0.0548 0.072 Uiso 1 1 calc R U . . .
C53B C 0.8769(2) 1.1098(2) 0.05009(17) 0.0585(15) Uani 1 1 d . . . . .
H53B H 0.8976 1.1172 0.0716 0.070 Uiso 1 1 calc R U . . .
C54B C 0.8763(2) 1.1440(2) 0.03017(17) 0.0599(16) Uani 1 1 d . . . . .
H54B H 0.8955 1.1755 0.0383 0.072 Uiso 1 1 calc R U . . .
C55B C 0.8474(2) 1.1338(2) -0.00294(17) 0.0556(15) Uani 1 1 d . . . . .
C56B C 0.8186(2) 1.0869(2) -0.01460(17) 0.0548(14) Uani 1 1 d . . . . .
C61B C 0.7919(2) 1.0773(2) -0.04920(18) 0.0619(16) Uani 1 1 d . . . . .
H61B H 0.7733 1.0461 -0.0581 0.074 Uiso 1 1 calc R U . . .
C62B C 0.7930(2) 1.1135(3) -0.06983(19) 0.0698(19) Uani 1 1 d . . . . .
H62B H 0.7746 1.1066 -0.0928 0.084 Uiso 1 1 calc R U . . .
C63B C 0.8197(2) 1.1590(2) -0.0585(2) 0.0664(17) Uani 1 1 d . . . . .
H63B H 0.8184 1.1828 -0.0731 0.080 Uiso 1 1 calc R U . . .
C64B C 0.8486(2) 1.1711(2) -0.02581(19) 0.0617(16) Uani 1 1 d . . . . .
Cl1 Cl 0.8364(2) 0.8426(2) 0.1225(2) 0.1209(18) Uiso 0.5 1 d . U P A 1
Cl1' Cl 0.84640(15) 0.84708(15) 0.10265(15) 0.0832(11) Uiso 0.5 1 d . U P B 2
Cl2 Cl 0.76998(8) 0.59820(7) 0.07625(7) 0.0961(7) Uani 1 1 d . . . . .
Cl3 Cl 0.4529(3) 0.8490(3) 0.1032(3) 0.121(2) Uiso 0.3333 1 d . . P . .
O1S O 1.0000 0.0000 0.1029(4) 0.122(4) Uiso 1 3 d S . P . .
O2 O -0.0106(5) 0.0694(5) 0.0591(4) 0.072(4) Uiso 0.3333 1 d . U P C 1
O2' O 0.0202(7) 0.0866(7) 0.0330(6) 0.109(5) Uiso 0.3333 1 d . U P D 2
O2'' O -0.0172(8) 0.1102(8) 0.0466(6) 0.126(6) Uiso 0.3333 1 d . U P E 3
O3S O 0.5431(3) 0.7518(3) 0.9888(3) 0.165(3) Uiso 1 1 d . . . . .
O4S O 0.7407(5) 0.9653(5) 0.9006(4) 0.114(4) Uiso 0.5 1 d . . P F 1
O5S O 0.6680(5) 0.9467(5) 0.9346(4) 0.127(4) Uiso 0.5 1 d . . P G 2
O6S O 0.6116(6) 0.9784(6) 0.9036(5) 0.142(5) Uiso 0.5 1 d . . P . .
C7S C 0.7448(7) 0.9494(7) 0.3144(6) 0.126(7) Uiso 0.5 1 d D U P . .
H7S1 H 0.7319 0.9360 0.3401 0.190 Uiso 0.5 1 calc R U P . .
H7S2 H 0.7439 0.9784 0.3110 0.190 Uiso 0.5 1 calc R U P . .
H7S3 H 0.7771 0.9561 0.3126 0.190 Uiso 0.5 1 calc R U P . .
O7S O 0.7175(6) 0.9169(5) 0.2844(5) 0.142(5) Uiso 0.5 1 d D U P . .
H7S H 0.7114 0.9308 0.2669 0.213 Uiso 0.5 1 calc R U P . .
C8S C 0.5624(9) 0.9011(11) 0.2356(8) 0.174(11) Uiso 0.5 1 d D U P . .
H8S1 H 0.5658 0.9060 0.2640 0.262 Uiso 0.5 1 calc R U P . .
H8S2 H 0.5334 0.8721 0.2299 0.262 Uiso 0.5 1 calc R U P . .
H8S3 H 0.5615 0.9273 0.2232 0.262 Uiso 0.5 1 calc R U P . .
O8S O 0.6011(6) 0.8981(6) 0.2208(5) 0.156(6) Uiso 0.5 1 d D U P . .
H8S H 0.5914 0.8725 0.2092 0.234 Uiso 0.5 1 calc R U 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N11B Co1 N11A 174.4(2) . .
N11B Co1 N22A 100.30(18) . .
N11A Co1 N22A 77.3(2) . .
N11B Co1 N42B 90.8(2) . .
N11A Co1 N42B 92.8(2) . .
N22A Co1 N42B 161.44(19) . .
N11B Co1 N22B 76.9(2) . .
N11A Co1 N22B 98.26(19) . .
N22A Co1 N22B 95.74(18) . .
N42B Co1 N22B 101.26(18) . .
N11B Co1 N31B 95.7(2) . .
N11A Co1 N31B 89.3(2) . .
N22A Co1 N31B 88.51(19) . .
N42B Co1 N31B 75.6(2) . .
N22B Co1 N31B 172.0(2) . .
N31A Co2 N31A 92.6(2) 3_675 .
N31A Co2 N31A 92.6(2) 3_675 2_765
N31A Co2 N31A 92.6(2) . 2_765
N31A Co2 N42A 76.2(2) 3_675 3_675
N31A Co2 N42A 168.5(2) . 3_675
N31A Co2 N42A 90.5(2) 2_765 3_675
N31A Co2 N42A 168.5(2) 3_675 2_765
N31A Co2 N42A 90.5(2) . 2_765
N31A Co2 N42A 76.2(2) 2_765 2_765
N42A Co2 N42A 100.99(16) 3_675 2_765
N31A Co2 N42A 90.5(2) 3_675 .
N31A Co2 N42A 76.2(2) . .
N31A Co2 N42A 168.5(2) 2_765 .
N42A Co2 N42A 100.99(16) 3_675 .
N42A Co2 N42A 100.98(16) 2_765 .
C16A N11A C12A 118.5(6) . .
C16A N11A Co1 126.4(5) . .
C12A N11A Co1 115.1(4) . .
N11A C12A C13A 121.1(6) . .
N11A C12A C25A 114.7(5) . .
C13A C12A C25A 124.2(6) . .
C14A C13A C12A 118.9(7) . .
C14A C13A H13A 120.6 . .
C12A C13A H13A 120.6 . .
C15A C14A C13A 120.8(7) . .
C15A C14A H14A 119.6 . .
C13A C14A H14A 119.6 . .
C14A C15A C16A 118.0(7) . .
C14A C15A H15A 121.0 . .
C16A C15A H15A 121.0 . .
N11A C16A C15A 122.7(7) . .
N11A C16A H16A 118.6 . .
C15A C16A H16A 118.6 . .
C23A N21A N22A 109.6(5) . .
C23A N21A C26A 127.7(5) . .
N22A N21A C26A 122.1(5) . .
C25A N22A N21A 105.7(5) . .
C25A N22A Co1 113.8(4) . .
N21A N22A Co1 139.5(4) . .
N21A C23A C24A 108.5(6) . .
N21A C23A H23A 125.8 . .
C24A C23A H23A 125.8 . .
C23A C24A C25A 104.8(6) . .
C23A C24A H24A 127.6 . .
C25A C24A H24A 127.6 . .
N22A C25A C24A 111.4(6) . .
N22A C25A C12A 118.9(5) . .
C24A C25A C12A 129.6(6) . .
N21A C26A C51A 111.3(5) . .
N21A C26A H26A 109.4 . .
C51A C26A H26A 109.4 . .
N21A C26A H26B 109.4 . .
C51A C26A H26B 109.4 . .
H26A C26A H26B 108.0 . .
C32A N31A C36A 118.3(6) . .
C32A N31A Co2 115.8(4) . .
C36A N31A Co2 125.4(5) . .
N31A C32A C33A 123.4(7) . .
N31A C32A C43A 114.9(6) . .
C33A C32A C43A 121.7(8) . .
C34A C33A C32A 117.6(9) . .
C34A C33A H33A 121.2 . .
C32A C33A H33A 121.2 . .
C35A C34A C33A 119.9(9) . .
C35A C34A H34A 120.0 . .
C33A C34A H34A 120.0 . .
C34A C35A C36A 121.6(10) . .
C34A C35A H35A 119.2 . .
C36A C35A H35A 119.2 . .
N31A C36A C35A 119.1(9) . .
N31A C36A H36A 120.4 . .
C35A C36A H36A 120.4 . .
N42A N41A C45A 111.5(5) . .
N42A N41A C46A 122.8(5) . .
C45A N41A C46A 125.6(6) . .
N41A N42A C43A 106.7(5) . .
N41A N42A Co2 139.6(4) . .
C43A N42A Co2 113.0(4) . .
N42A C43A C44A 109.3(6) . .
N42A C43A C32A 119.1(6) . .
C44A C43A C32A 131.6(7) . .
C45A C44A C43A 106.6(6) . .
C45A C44A H44A 126.7 . .
C43A C44A H44A 126.7 . .
C44A C45A N41A 105.8(6) . .
C44A C45A H45A 127.1 . .
N41A C45A H45A 127.1 . .
N41A C46A C64A 113.4(5) . .
N41A C46A H46A 108.9 . .
C64A C46A H46A 108.9 . .
N41A C46A H46B 108.9 . .
C64A C46A H46B 108.9 . .
H46A C46A H46B 107.7 . .
C52A C51A C56A 121.0(5) . .
C52A C51A C26A 120.4(5) . .
C56A C51A C26A 118.6(5) . .
C51A C52A C53A 119.7(6) . .
C51A C52A H52A 120.1 . .
C53A C52A H52A 120.1 . .
C54A C53A C52A 121.8(6) . .
C54A C53A H53A 119.1 . .
C52A C53A H53A 119.1 . .
C53A C54A C55A 119.5(6) . .
C53A C54A H54A 120.3 . .
C55A C54A H54A 120.3 . .
C56A C55A C64A 119.0(5) . .
C56A C55A C54A 120.3(5) . .
C64A C55A C54A 120.7(5) . .
C61A C56A C55A 119.7(5) . .
C61A C56A C51A 122.7(6) . .
C55A C56A C51A 117.6(5) . .
C62A C61A C56A 121.0(6) . .
C62A C61A H61A 119.5 . .
C56A C61A H61A 119.5 . .
C61A C62A C63A 120.0(6) . .
C61A C62A H62A 120.0 . .
C63A C62A H62A 120.0 . .
C64A C63A C62A 121.6(6) . .
C64A C63A H63A 119.2 . .
C62A C63A H63A 119.2 . .
C63A C64A C55A 118.7(5) . .
C63A C64A C46A 123.1(6) . .
C55A C64A C46A 118.1(5) . .
C16B N11B C12B 118.9(6) . .
C16B N11B Co1 125.7(5) . .
C12B N11B Co1 115.4(4) . .
N11B C12B C13B 120.2(6) . .
N11B C12B C23B 116.6(6) . .
C13B C12B C23B 123.2(7) . .
C14B C13B C12B 120.6(8) . .
C14B C13B H13B 119.7 . .
C12B C13B H13B 119.7 . .
C13B C14B C15B 117.5(7) . .
C13B C14B H14B 121.2 . .
C15B C14B H14B 121.2 . .
C16B C15B C14B 119.2(7) . .
C16B C15B H15B 120.4 . .
C14B C15B H15B 120.4 . .
C15B C16B N11B 123.5(8) . .
C15B C16B H16B 118.3 . .
N11B C16B H16B 118.3 . .
N22B N21B C25B 109.7(5) . .
N22B N21B C26B 123.6(5) . .
C25B N21B C26B 126.6(5) . .
N21B N22B C23B 105.9(5) . .
N21B N22B Co1 142.2(4) . .
C23B N22B Co1 111.8(4) . .
N22B C23B C24B 110.1(6) . .
N22B C23B C12B 118.9(6) . .
C24B C23B C12B 130.9(6) . .
C25B C24B C23B 105.2(6) . .
C25B C24B H24B 127.4 . .
C23B C24B H24B 127.4 . .
C24B C25B N21B 109.2(6) . .
C24B C25B H25B 125.4 . .
N21B C25B H25B 125.4 . .
N21B C26B C51B 113.8(5) . .
N21B C26B H26C 108.8 . .
C51B C26B H26C 108.8 . .
N21B C26B H26D 108.8 . .
C51B C26B H26D 108.8 . .
H26C C26B H26D 107.7 . .
C36B N31B C32B 119.5(6) . .
C36B N31B Co1 126.1(5) . .
C32B N31B Co1 114.2(4) . .
N31B C32B C43B 117.7(6) . .
N31B C32B C33B 121.8(6) . .
C43B C32B C33B 120.5(7) . .
C34B C33B C32B 116.6(7) . .
C34B C33B H33B 121.7 . .
C32B C33B H33B 121.7 . .
C35B C34B C33B 121.2(8) . .
C35B C34B H34B 119.4 . .
C33B C34B H34B 119.4 . .
C34B C35B C36B 118.0(8) . .
C34B C35B H35B 121.0 . .
C36B C35B H35B 121.0 . .
N31B C36B C35B 122.7(8) . .
N31B C36B H36B 118.6 . .
C35B C36B H36B 118.6 . .
C45B N41B N42B 111.1(5) . .
C45B N41B C46B 128.5(6) . 12_655
N42B N41B C46B 120.3(5) . 12_655
C43B N42B N41B 105.4(5) . .
C43B N42B Co1 115.3(4) . .
N41B N42B Co1 139.1(4) . .
N42B C43B C44B 110.7(6) . .
N42B C43B C32B 117.0(6) . .
C44B C43B C32B 132.2(7) . .
C45B C44B C43B 105.2(7) . .
C45B C44B H44B 127.4 . .
C43B C44B H44B 127.4 . .
N41B C45B C44B 107.4(6) . .
N41B C45B H45B 126.3 . .
C44B C45B H45B 126.3 . .
N41B C46B C64B 113.9(6) 11_565 .
N41B C46B H46C 108.8 11_565 .
C64B C46B H46C 108.8 . .
N41B C46B H46D 108.8 11_565 .
C64B C46B H46D 108.8 . .
H46C C46B H46D 107.7 . .
C52B C51B C56B 119.8(6) . .
C52B C51B C26B 119.1(5) . .
C56B C51B C26B 121.1(5) . .
C51B C52B C53B 120.1(6) . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
C54B C53B C52B 121.1(6) . .
C54B C53B H53B 119.5 . .
C52B C53B H53B 119.5 . .
C53B C54B C55B 120.3(6) . .
C53B C54B H54B 119.9 . .
C55B C54B H54B 119.9 . .
C54B C55B C56B 119.5(5) . .
C54B C55B C64B 120.3(6) . .
C56B C55B C64B 120.1(6) . .
C51B C56B C55B 119.0(5) . .
C51B C56B C61B 121.9(6) . .
C55B C56B C61B 119.0(6) . .
C62B C61B C56B 119.4(6) . .
C62B C61B H61B 120.3 . .
C56B C61B H61B 120.3 . .
C63B C62B C61B 122.4(6) . .
C63B C62B H62B 118.8 . .
C61B C62B H62B 118.8 . .
C62B C63B C64B 121.0(6) . .
C62B C63B H63B 119.5 . .
C64B C63B H63B 119.5 . .
C63B C64B C55B 117.9(6) . .
C63B C64B C46B 124.5(6) . .
C55B C64B C46B 117.6(6) . .
O7S C7S H7S1 109.5 . .
O7S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
O7S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
C7S O7S H7S 109.5 . .
O8S C8S H8S1 109.5 . .
O8S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
O8S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
C8S O8S H8S 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N11B 2.130(5) .
Co1 N11A 2.143(5) .
Co1 N22A 2.150(5) .
Co1 N42B 2.154(5) .
Co1 N22B 2.181(5) .
Co1 N31B 2.205(5) .
Co2 N31A 2.160(5) 3_675
Co2 N31A 2.160(5) .
Co2 N31A 2.160(6) 2_765
Co2 N42A 2.168(5) 3_675
Co2 N42A 2.168(5) 2_765
Co2 N42A 2.168(5) .
N11A C16A 1.331(8) .
N11A C12A 1.364(8) .
C12A C13A 1.378(9) .
C12A C25A 1.464(9) .
C13A C14A 1.365(10) .
C13A H13A 0.9500 .
C14A C15A 1.362(11) .
C14A H14A 0.9500 .
C15A C16A 1.383(10) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
N21A C23A 1.349(8) .
N21A N22A 1.355(6) .
N21A C26A 1.447(8) .
N22A C25A 1.332(8) .
C23A C24A 1.364(10) .
C23A H23A 0.9500 .
C24A C25A 1.374(9) .
C24A H24A 0.9500 .
C26A C51A 1.516(8) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.340(10) .
N31A C36A 1.368(10) .
C32A C33A 1.387(10) .
C32A C43A 1.451(10) .
C33A C34A 1.367(14) .
C33A H33A 0.9500 .
C34A C35A 1.345(15) .
C34A H34A 0.9500 .
C35A C36A 1.388(13) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
N41A N42A 1.318(7) .
N41A C45A 1.383(8) .
N41A C46A 1.429(8) .
N42A C43A 1.343(8) .
C43A C44A 1.401(10) .
C44A C45A 1.358(10) .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C64A 1.508(8) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C52A 1.381(8) .
C51A C56A 1.436(8) .
C52A C53A 1.416(9) .
C52A H52A 0.9500 .
C53A C54A 1.355(8) .
C53A H53A 0.9500 .
C54A C55A 1.437(8) .
C54A H54A 0.9500 .
C55A C56A 1.424(8) .
C55A C64A 1.429(8) .
C56A C61A 1.386(8) .
C61A C62A 1.373(9) .
C61A H61A 0.9500 .
C62A C63A 1.395(9) .
C62A H62A 0.9500 .
C63A C64A 1.379(8) .
C63A H63A 0.9500 .
N11B C16B 1.335(8) .
N11B C12B 1.349(9) .
C12B C13B 1.403(9) .
C12B C23B 1.417(9) .
C13B C14B 1.349(11) .
C13B H13B 0.9500 .
C14B C15B 1.426(12) .
C14B H14B 0.9500 .
C15B C16B 1.332(10) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
N21B N22B 1.352(7) .
N21B C25B 1.359(8) .
N21B C26B 1.439(8) .
N22B C23B 1.365(7) .
C23B C24B 1.391(9) .
C24B C25B 1.357(9) .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26B C51B 1.524(8) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C36B 1.320(9) .
N31B C32B 1.320(9) .
C32B C43B 1.445(9) .
C32B C33B 1.445(10) .
C33B C34B 1.374(11) .
C33B H33B 0.9500 .
C34B C35B 1.360(12) .
C34B H34B 0.9500 .
C35B C36B 1.404(11) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
N41B C45B 1.344(9) .
N41B N42B 1.351(7) .
N41B C46B 1.455(8) 12_655
N42B C43B 1.344(8) .
C43B C44B 1.384(10) .
C44B C45B 1.378(11) .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C46B N41B 1.454(8) 11_565
C46B C64B 1.495(9) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51B C52B 1.375(8) .
C51B C56B 1.402(8) .
C52B C53B 1.411(9) .
C52B H52B 0.9500 .
C53B C54B 1.332(9) .
C53B H53B 0.9500 .
C54B C55B 1.411(9) .
C54B H54B 0.9500 .
C55B C56B 1.412(9) .
C55B C64B 1.444(9) .
C56B C61B 1.416(8) .
C61B C62B 1.374(9) .
C61B H61B 0.9500 .
C62B C63B 1.367(10) .
C62B H62B 0.9500 .
C63B C64B 1.395(10) .
C63B H63B 0.9500 .
C7S O7S 1.433(10) .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
O7S H7S 0.8400 .
C8S O8S 1.427(10) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
O8S H8S 0.8400 .
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
C16A N11A C12A C13A -0.9(9) .
Co1 N11A C12A C13A -178.8(5) .
C16A N11A C12A C25A 177.8(5) .
Co1 N11A C12A C25A -0.1(7) .
N11A C12A C13A C14A 1.0(10) .
C25A C12A C13A C14A -177.5(6) .
C12A C13A C14A C15A 0.1(11) .
C13A C14A C15A C16A -1.4(11) .
C12A N11A C16A C15A -0.5(10) .
Co1 N11A C16A C15A 177.2(5) .
C14A C15A C16A N11A 1.6(11) .
C23A N21A N22A C25A -2.3(7) .
C26A N21A N22A C25A -174.2(5) .
C23A N21A N22A Co1 -168.9(5) .
C26A N21A N22A Co1 19.2(9) .
N22A N21A C23A C24A 1.2(7) .
C26A N21A C23A C24A 172.5(6) .
N21A C23A C24A C25A 0.3(8) .
N21A N22A C25A C24A 2.5(7) .
Co1 N22A C25A C24A 173.1(4) .
N21A N22A C25A C12A -175.8(5) .
Co1 N22A C25A C12A -5.2(7) .
C23A C24A C25A N22A -1.8(7) .
C23A C24A C25A C12A 176.3(6) .
N11A C12A C25A N22A 3.6(8) .
C13A C12A C25A N22A -177.7(6) .
N11A C12A C25A C24A -174.3(6) .
C13A C12A C25A C24A 4.3(10) .
C23A N21A C26A C51A -88.0(7) .
N22A N21A C26A C51A 82.4(7) .
C36A N31A C32A C33A -2.9(11) .
Co2 N31A C32A C33A -176.2(6) .
C36A N31A C32A C43A 178.8(7) .
Co2 N31A C32A C43A 5.6(8) .
N31A C32A C33A C34A 2.4(13) .
C43A C32A C33A C34A -179.5(8) .
C32A C33A C34A C35A -0.9(17) .
C33A C34A C35A C36A 0(2) .
C32A N31A C36A C35A 2.0(13) .
Co2 N31A C36A C35A 174.5(8) .
C34A C35A C36A N31A -0.6(18) .
C45A N41A N42A C43A -1.6(7) .
C46A N41A N42A C43A 177.4(5) .
C45A N41A N42A Co2 -171.3(5) .
C46A N41A N42A Co2 7.7(9) .
N41A N42A C43A C44A 1.1(7) .
Co2 N42A C43A C44A 173.9(4) .
N41A N42A C43A C32A 179.2(5) .
Co2 N42A C43A C32A -8.1(7) .
N31A C32A C43A N42A 1.8(9) .
C33A C32A C43A N42A -176.5(7) .
N31A C32A C43A C44A 179.3(7) .
C33A C32A C43A C44A 1.1(12) .
N42A C43A C44A C45A -0.3(7) .
C32A C43A C44A C45A -178.0(7) .
C43A C44A C45A N41A -0.6(7) .
N42A N41A C45A C44A 1.4(7) .
C46A N41A C45A C44A -177.5(6) .
N42A N41A C46A C64A -87.0(6) .
C45A N41A C46A C64A 91.9(7) .
N21A C26A C51A C52A 6.4(8) .
N21A C26A C51A C56A -173.9(5) .
C56A C51A C52A C53A 3.0(9) .
C26A C51A C52A C53A -177.3(5) .
C51A C52A C53A C54A -1.8(9) .
C52A C53A C54A C55A -1.4(9) .
C53A C54A C55A C56A 3.3(9) .
C53A C54A C55A C64A -176.2(6) .
C64A C55A C56A C61A -1.4(8) .
C54A C55A C56A C61A 179.2(5) .
C64A C55A C56A C51A 177.4(5) .
C54A C55A C56A C51A -2.1(8) .
C52A C51A C56A C61A 177.7(6) .
C26A C51A C56A C61A -2.1(8) .
C52A C51A C56A C55A -1.1(8) .
C26A C51A C56A C55A 179.2(5) .
C55A C56A C61A C62A 1.1(9) .
C51A C56A C61A C62A -177.6(6) .
C56A C61A C62A C63A 0.2(9) .
C61A C62A C63A C64A -1.3(10) .
C62A C63A C64A C55A 1.0(9) .
C62A C63A C64A C46A 178.6(6) .
C56A C55A C64A C63A 0.3(8) .
C54A C55A C64A C63A 179.8(5) .
C56A C55A C64A C46A -177.4(5) .
C54A C55A C64A C46A 2.1(8) .
N41A C46A C64A C63A -8.7(8) .
N41A C46A C64A C55A 168.9(5) .
C16B N11B C12B C13B -2.0(9) .
Co1 N11B C12B C13B 179.6(4) .
C16B N11B C12B C23B 176.1(5) .
Co1 N11B C12B C23B -2.3(7) .
N11B C12B C13B C14B 0.4(10) .
C23B C12B C13B C14B -177.5(6) .
C12B C13B C14B C15B 1.8(10) .
C13B C14B C15B C16B -2.5(11) .
C14B C15B C16B N11B 1.1(11) .
C12B N11B C16B C15B 1.2(10) .
Co1 N11B C16B C15B 179.4(5) .
C25B N21B N22B C23B -0.1(6) .
C26B N21B N22B C23B -175.3(5) .
C25B N21B N22B Co1 174.3(5) .
C26B N21B N22B Co1 -0.9(9) .
N21B N22B C23B C24B 0.6(6) .
Co1 N22B C23B C24B -175.7(4) .
N21B N22B C23B C12B -176.8(5) .
Co1 N22B C23B C12B 6.9(6) .
N11B C12B C23B N22B -3.3(8) .
C13B C12B C23B N22B 174.7(6) .
N11B C12B C23B C24B 180.0(6) .
C13B C12B C23B C24B -2.0(10) .
N22B C23B C24B C25B -0.8(7) .
C12B C23B C24B C25B 176.1(6) .
C23B C24B C25B N21B 0.8(7) .
N22B N21B C25B C24B -0.4(7) .
C26B N21B C25B C24B 174.6(5) .
N22B N21B C26B C51B 83.8(7) .
C25B N21B C26B C51B -90.6(7) .
C36B N31B C32B C43B 177.9(7) .
Co1 N31B C32B C43B 2.3(8) .
C36B N31B C32B C33B -0.7(11) .
Co1 N31B C32B C33B -176.3(5) .
N31B C32B C33B C34B -0.2(11) .
C43B C32B C33B C34B -178.8(8) .
C32B C33B C34B C35B -1.0(13) .
C33B C34B C35B C36B 2.9(14) .
C32B N31B C36B C35B 2.9(12) .
Co1 N31B C36B C35B 177.9(6) .
C34B C35B C36B N31B -4.0(14) .
C45B N41B N42B C43B -0.3(9) .
C46B N41B N42B C43B 176.7(6) 12_655
C45B N41B N42B Co1 174.7(6) .
C46B N41B N42B Co1 -8.3(10) 12_655
N41B N42B C43B C44B 1.7(9) .
Co1 N42B C43B C44B -174.7(6) .
N41B N42B C43B C32B -177.6(6) .
Co1 N42B C43B C32B 6.0(8) .
N31B C32B C43B N42B -5.6(10) .
C33B C32B C43B N42B 173.0(6) .
N31B C32B C43B C44B 175.3(9) .
C33B C32B C43B C44B -6.1(14) .
N42B C43B C44B C45B -2.4(10) .
C32B C43B C44B C45B 176.7(9) .
N42B N41B C45B C44B -1.2(10) .
C46B N41B C45B C44B -177.9(7) 12_655
C43B C44B C45B N41B 2.2(11) .
N21B C26B C51B C52B 9.0(8) .
N21B C26B C51B C56B -170.9(5) .
C56B C51B C52B C53B 1.8(9) .
C26B C51B C52B C53B -178.1(6) .
C51B C52B C53B C54B 1.8(10) .
C52B C53B C54B C55B -3.0(10) .
C53B C54B C55B C56B 0.6(9) .
C53B C54B C55B C64B -176.6(6) .
C52B C51B C56B C55B -4.1(9) .
C26B C51B C56B C55B 175.8(5) .
C52B C51B C56B C61B 175.0(6) .
C26B C51B C56B C61B -5.1(9) .
C54B C55B C56B C51B 2.9(9) .
C64B C55B C56B C51B -179.9(5) .
C54B C55B C56B C61B -176.2(6) .
C64B C55B C56B C61B 1.0(9) .
C51B C56B C61B C62B 178.5(6) .
C55B C56B C61B C62B -2.4(9) .
C56B C61B C62B C63B 0.8(10) .
C61B C62B C63B C64B 2.4(10) .
C62B C63B C64B C55B -3.8(9) .
C62B C63B C64B C46B 179.0(6) .
C54B C55B C64B C63B 179.2(6) .
C56B C55B C64B C63B 2.1(9) .
C54B C55B C64B C46B -3.3(9) .
C56B C55B C64B C46B 179.5(5) .
N41B C46B C64B C63B -8.0(9) 11_565
N41B C46B C64B C55B 174.8(5) 11_565
