#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318197.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_4318197
loop_
_publ_author_name
'Dmitri V. Konarev'
'Andrey Yu. Kovalevsky'
'Xue Li'
'Ivan S. Neretin'
'Alexey L. Litvinov'
'Natal'ya V. Drichko'
'Yury L. Slovokhotov'
'Philip Coppens'
'Rimma N. Lyubovskaya'
_publ_section_title
;
 Synthesis and Structure of Multicomponent Crystals of Fullerenes and
 Metal Tetraarylporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3638
_journal_page_last               3646
_journal_paper_doi               10.1021/ic011312l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C94.5 H26 Co0.5 N2 O2'
_chemical_formula_weight         1250.64
_chemical_melting_point          ?
_chemical_name_common            'CoTMPP C60 Toluene'
_chemical_name_systematic
;
  C60 fullerene cobalt tetrakis(4-methoxy-phenyl)porphyrinate toluene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.586(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9840(13)
_cell_length_b                   21.388(2)
_cell_length_c                   18.1781(17)
_cell_measurement_reflns_used    496
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      1
_cell_volume                     5401.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72390
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2546
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0056(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         12655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1326P)²+6.4232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                8929
_reflns_number_total             12655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011312l_5.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C94.50 H26 Co0.50 N2 O2'
_cod_database_code               4318197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.5000 0.01999(16) Uani 1 2 d S . .
O1 O 0.3894(2) 0.53690(12) 0.93390(13) 0.0436(6) Uani 1 1 d . . .
O2 O -0.28372(19) 0.86982(11) 0.58946(18) 0.0499(7) Uani 1 1 d . . .
N1 N 0.10395(16) 0.44844(11) 0.55352(13) 0.0222(5) Uani 1 1 d . . .
N2 N 0.00801(16) 0.55827(11) 0.58454(13) 0.0206(5) Uani 1 1 d . . .
C1 C 0.13828(19) 0.39176(13) 0.53149(16) 0.0231(6) Uani 1 1 d . . .
C2 C 0.2061(2) 0.36610(14) 0.58905(17) 0.0277(6) Uani 1 1 d . . .
H2A H 0.2387 0.3272 0.5876 0.033 Uiso 1 1 calc R . .
C3 C 0.2148(2) 0.40744(15) 0.64541(17) 0.0280(6) Uani 1 1 d . . .
H3A H 0.2551 0.4035 0.6909 0.034 Uiso 1 1 calc R . .
C4 C 0.15099(19) 0.45873(13) 0.62309(16) 0.0223(5) Uani 1 1 d . . .
C5 C 0.13684(19) 0.50894(13) 0.66917(16) 0.0222(5) Uani 1 1 d . . .
C6 C 0.06762(19) 0.55453(13) 0.65063(15) 0.0213(5) Uani 1 1 d . . .
C7 C 0.0491(2) 0.60489(13) 0.69890(16) 0.0254(6) Uani 1 1 d . . .
H7A H 0.0803 0.6122 0.7474 0.030 Uiso 1 1 calc R . .
C8 C -0.0216(2) 0.64019(14) 0.66225(17) 0.0259(6) Uani 1 1 d . . .
H8A H -0.0499 0.6767 0.6803 0.031 Uiso 1 1 calc R . .
C9 C -0.04523(19) 0.61181(13) 0.59096(16) 0.0219(5) Uani 1 1 d . . .
C10 C -0.11158(19) 0.63727(13) 0.53627(16) 0.0221(6) Uani 1 1 d . . .
C11 C 0.2005(2) 0.51516(13) 0.74047(16) 0.0241(6) Uani 1 1 d . . .
C12 C 0.2994(2) 0.52675(15) 0.73987(17) 0.0279(6) Uani 1 1 d . . .
H12A H 0.3254 0.5297 0.6939 0.033 Uiso 1 1 calc R . .
C13 C 0.3592(2) 0.53386(15) 0.80519(18) 0.0328(7) Uani 1 1 d . . .
H13A H 0.4259 0.5418 0.8039 0.039 Uiso 1 1 calc R . .
C14 C 0.3227(3) 0.52944(15) 0.87226(18) 0.0335(7) Uani 1 1 d . . .
C15 C 0.2256(3) 0.51745(15) 0.87506(18) 0.0335(7) Uani 1 1 d . . .
H15A H 0.2004 0.5144 0.9213 0.040 Uiso 1 1 calc R . .
C16 C 0.1655(2) 0.51003(14) 0.80896(17) 0.0289(6) Uani 1 1 d . . .
H16A H 0.0992 0.5013 0.8106 0.035 Uiso 1 1 calc R . .
C17 C -0.1574(2) 0.69841(14) 0.55134(16) 0.0243(6) Uani 1 1 d . . .
C18 C -0.2563(2) 0.70209(14) 0.55386(18) 0.0286(6) Uani 1 1 d . . .
H18A H -0.2939 0.6651 0.5470 0.034 Uiso 1 1 calc R . .
C19 C -0.3014(2) 0.75820(15) 0.5660(2) 0.0343(7) Uani 1 1 d . . .
H19A H -0.3692 0.7598 0.5666 0.041 Uiso 1 1 calc R . .
C20 C -0.2457(2) 0.81237(15) 0.5774(2) 0.0338(7) Uani 1 1 d . . .
C21 C -0.1466(2) 0.80945(15) 0.5763(2) 0.0333(7) Uani 1 1 d . . .
H21A H -0.1087 0.8462 0.5846 0.040 Uiso 1 1 calc R . .
C22 C -0.1032(2) 0.75289(14) 0.56310(18) 0.0290(6) Uani 1 1 d . . .
H22A H -0.0355 0.7513 0.5620 0.035 Uiso 1 1 calc R . .
C23 C 0.3544(4) 0.5333(2) 1.0050(2) 0.0562(12) Uani 1 1 d . . .
H23A H 0.4082 0.5387 1.0440 0.084 Uiso 1 1 calc R . .
H23B H 0.3243 0.4925 1.0104 0.084 Uiso 1 1 calc R . .
H23C H 0.3068 0.5664 1.0090 0.084 Uiso 1 1 calc R . .
C24 C -0.3873(3) 0.87283(19) 0.5891(4) 0.0774(19) Uani 1 1 d . . .
H24A H -0.4068 0.9163 0.5957 0.116 Uiso 1 1 calc R . .
H24B H -0.4066 0.8473 0.6297 0.116 Uiso 1 1 calc R . .
H24C H -0.4186 0.8569 0.5418 0.116 Uiso 1 1 calc R . .
C25 C 0.2959(4) 0.5781(3) 0.1891(2) 0.0608(12) Uani 1 1 d . . .
C26 C 0.4924(3) 0.7301(3) 0.2964(3) 0.0606(13) Uani 1 1 d . . .
C27 C 0.4306(3) 0.5402(2) 0.2814(3) 0.0615(14) Uani 1 1 d . . .
C28 C 0.4003(3) 0.5768(3) 0.2204(2) 0.0610(13) Uani 1 1 d . . .
C29 C 0.2725(3) 0.6401(2) 0.16498(19) 0.0490(10) Uani 1 1 d . . .
C30 C 0.3600(3) 0.6796(3) 0.1811(2) 0.0692(16) Uani 1 1 d . . .
C31 C 0.2677(3) 0.50261(17) 0.2865(2) 0.0451(9) Uani 1 1 d . . .
C32 C 0.1770(3) 0.7312(2) 0.2010(2) 0.0534(11) Uani 1 1 d . . .
C33 C 0.1974(3) 0.80797(17) 0.3299(3) 0.0510(11) Uani 1 1 d . . .
C34 C 0.4366(3) 0.6379(3) 0.2142(2) 0.0643(14) Uani 1 1 d . . .
C35 C 0.3615(3) 0.50194(17) 0.3175(3) 0.0510(11) Uani 1 1 d . . .
C36 C 0.4196(3) 0.7661(2) 0.2654(3) 0.0586(12) Uani 1 1 d . . .
C37 C 0.2215(3) 0.80876(16) 0.4051(3) 0.0494(10) Uani 1 1 d . . .
C38 C 0.5009(3) 0.56570(19) 0.3416(2) 0.0479(10) Uani 1 1 d . . .
C39 C 0.1535(3) 0.77030(16) 0.4408(3) 0.0473(10) Uani 1 1 d . . .
C40 C 0.3845(3) 0.50337(16) 0.3965(3) 0.0474(10) Uani 1 1 d . . .
C41 C 0.2833(3) 0.73295(18) 0.5319(2) 0.0439(9) Uani 1 1 d . . .
C42 C 0.4825(3) 0.58090(19) 0.4709(3) 0.0508(10) Uani 1 1 d . . .
C43 C 0.1852(3) 0.6674(2) 0.17446(19) 0.0437(9) Uani 1 1 d . . .
C44 C 0.2562(3) 0.7669(2) 0.2168(2) 0.0578(12) Uani 1 1 d . . .
C45 C 0.3479(4) 0.7422(2) 0.2056(2) 0.0596(13) Uani 1 1 d . . .
C46 C 0.2319(3) 0.5427(2) 0.2210(2) 0.0538(11) Uani 1 1 d . . .
C47 C 0.5028(3) 0.6615(2) 0.2688(2) 0.0510(10) Uani 1 1 d . . .
C48 C 0.2653(4) 0.80608(18) 0.2814(2) 0.0530(11) Uani 1 1 d . . .
C49 C 0.0995(3) 0.73142(19) 0.2528(2) 0.0468(9) Uani 1 1 d . . .
C50 C 0.3711(3) 0.80518(18) 0.3116(2) 0.0523(10) Uani 1 1 d . . .
C51 C 0.4711(3) 0.5429(2) 0.4097(3) 0.0512(10) Uani 1 1 d . . .
C52 C 0.5357(2) 0.6262(2) 0.3332(2) 0.0429(9) Uani 1 1 d . . .
C53 C 0.1100(3) 0.76946(19) 0.3131(3) 0.0489(10) Uani 1 1 d . . .
C54 C 0.1904(3) 0.50434(15) 0.3324(2) 0.0380(8) Uani 1 1 d . . .
C55 C 0.1825(3) 0.73417(19) 0.5008(2) 0.0453(9) Uani 1 1 d . . .
C56 C 0.5458(2) 0.66644(18) 0.3985(2) 0.0416(8) Uani 1 1 d . . .
C57 C 0.3106(3) 0.50557(14) 0.4421(2) 0.0398(8) Uani 1 1 d . . .
C58 C 0.1470(3) 0.67218(19) 0.50716(19) 0.0397(8) Uani 1 1 d . . .
C59 C 0.5211(2) 0.64332(18) 0.4648(2) 0.0402(8) Uani 1 1 d . . .
C60 C 0.3216(3) 0.54578(16) 0.50688(19) 0.0391(8) Uani 1 1 d . . .
C61 C 0.3932(3) 0.80634(16) 0.3883(2) 0.0403(8) Uani 1 1 d . . .
C62 C 0.3161(3) 0.80821(15) 0.4341(2) 0.0421(9) Uani 1 1 d . . .
C63 C 0.4041(3) 0.58096(17) 0.52100(19) 0.0364(7) Uani 1 1 d . . .
C64 C 0.3488(3) 0.76856(19) 0.5007(2) 0.0482(9) Uani 1 1 d . . .
C65 C 0.3992(2) 0.64421(17) 0.54550(18) 0.0362(8) Uani 1 1 d . . .
C66 C 0.4438(3) 0.74253(17) 0.4908(2) 0.0398(8) Uani 1 1 d . . .
C67 C 0.1623(3) 0.54612(16) 0.45715(19) 0.0359(7) Uani 1 1 d . . .
C68 C 0.1397(3) 0.56803(19) 0.2296(2) 0.0432(9) Uani 1 1 d . . .
C69 C 0.1130(3) 0.54426(17) 0.2997(2) 0.0411(9) Uani 1 1 d . . .
C70 C 0.2300(3) 0.57247(18) 0.51601(18) 0.0385(8) Uani 1 1 d . . .
C71 C 0.0835(2) 0.74531(17) 0.3807(2) 0.0416(9) Uani 1 1 d . . .
C72 C 0.0894(3) 0.58407(17) 0.4256(2) 0.0384(8) Uani 1 1 d . . .
C73 C 0.3110(3) 0.67032(16) 0.55515(17) 0.0358(7) Uani 1 1 d . . .
C74 C 0.4702(2) 0.76679(17) 0.4224(2) 0.0406(8) Uani 1 1 d . . .
C75 C 0.0493(2) 0.68434(16) 0.3870(2) 0.0333(7) Uani 1 1 d . . .
C76 C 0.5204(2) 0.72985(18) 0.3767(2) 0.0394(8) Uani 1 1 d . . .
C77 C 0.2239(3) 0.63314(19) 0.54034(18) 0.0385(8) Uani 1 1 d . . .
C78 C 0.0389(2) 0.64415(17) 0.32234(19) 0.0349(7) Uani 1 1 d . . .
C79 C 0.0631(2) 0.66775(17) 0.25506(19) 0.0353(7) Uani 1 1 d . . .
C80 C 0.0821(2) 0.64848(15) 0.45139(18) 0.0305(7) Uani 1 1 d . . .
C81 C 0.0649(2) 0.58145(17) 0.3443(2) 0.0355(7) Uani 1 1 d . . .
C82 C 0.4692(3) 0.6821(2) 0.5119(2) 0.0419(9) Uani 1 1 d . . .
C83 C 0.1145(3) 0.63001(19) 0.20809(18) 0.0396(8) Uani 1 1 d . . .
C84 C 0.2113(2) 0.50593(14) 0.40874(19) 0.0312(7) Uani 1 1 d . . .
C1S C 0.2984(5) 0.3650(3) 0.1046(5) 0.092(2) Uani 1 1 d . . .
H1SA H 0.2862 0.3795 0.0550 0.110 Uiso 1 1 calc R . .
C2S C 0.3791(4) 0.3908(2) 0.1482(4) 0.0673(14) Uani 1 1 d . . .
H2SA H 0.4198 0.4200 0.1276 0.081 Uiso 1 1 calc R . .
C3S C 0.3971(4) 0.3729(3) 0.2197(4) 0.0743(15) Uani 1 1 d . . .
H3SA H 0.4514 0.3880 0.2508 0.089 Uiso 1 1 calc R . .
C4S C 0.3320(4) 0.3311(2) 0.2457(3) 0.0663(14) Uani 1 1 d . . .
H4SA H 0.3410 0.3192 0.2964 0.080 Uiso 1 1 calc R . .
C5S C 0.2553(4) 0.3064(3) 0.2004(4) 0.088(2) Uani 1 1 d . . .
C6S C 0.2387(4) 0.3231(3) 0.1259(3) 0.0766(16) Uani 1 1 d . . .
H6SA H 0.1882 0.3055 0.0930 0.092 Uiso 1 1 calc R . .
C7S C 0.1903(6) 0.2579(4) 0.2264(5) 0.113(3) Uani 1 1 d . . .
H7SA H 0.1801 0.2664 0.2779 0.169 Uiso 1 1 calc R . .
H7SB H 0.2197 0.2165 0.2231 0.169 Uiso 1 1 calc R . .
H7SC H 0.1283 0.2588 0.1952 0.169 Uiso 1 1 calc R . .
C8S C 0.0659(7) 0.9267(6) 0.5087(6) 0.068(3) Uani 0.50 1 d P . .
C9S C 0.0675(7) 1.0402(5) 0.5759(5) 0.057(2) Uani 0.50 1 d P . .
C10S C 0.0006(6) 0.9684(4) 0.4814(5) 0.050(2) Uani 0.50 1 d P . .
C11S C -0.0015(4) 0.9100(3) 0.4475(3) 0.0692(14) Uani 1 1 d . . .
C12S C 0.0657(3) 0.9837(3) 0.5428(3) 0.0606(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N2 180.0 3_566 . ?
N2 Co1 N1 89.78(9) 3_566 3_566 ?
N2 Co1 N1 90.22(9) . 3_566 ?
N2 Co1 N1 90.22(9) 3_566 . ?
N2 Co1 N1 89.78(9) . . ?
N1 Co1 N1 180.00(13) 3_566 . ?
C14 O1 C23 117.1(3) . . ?
C20 O2 C24 116.5(3) . . ?
C4 N1 C1 105.2(2) . . ?
C4 N1 Co1 127.39(18) . . ?
C1 N1 Co1 127.19(19) . . ?
C9 N2 C6 104.6(2) . . ?
C9 N2 Co1 127.46(19) . . ?
C6 N2 Co1 127.94(19) . . ?
N1 C1 C10 125.6(3) . 3_566 ?
N1 C1 C2 110.3(2) . . ?
C10 C1 C2 124.1(3) 3_566 . ?
C3 C2 C1 107.3(3) . . ?
C2 C3 C4 106.6(3) . . ?
N1 C4 C5 126.3(3) . . ?
N1 C4 C3 110.6(2) . . ?
C5 C4 C3 123.0(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 C11 118.6(2) . . ?
C4 C5 C11 118.7(2) . . ?
N2 C6 C5 125.8(3) . . ?
N2 C6 C7 110.8(2) . . ?
C5 C6 C7 123.4(3) . . ?
C8 C7 C6 106.9(3) . . ?
C7 C8 C9 106.7(3) . . ?
N2 C9 C10 126.0(2) . . ?
N2 C9 C8 110.9(2) . . ?
C10 C9 C8 123.1(3) . . ?
C9 C10 C1 123.2(3) . 3_566 ?
C9 C10 C17 118.4(2) . . ?
C1 C10 C17 118.4(3) 3_566 . ?
C16 C11 C12 117.9(3) . . ?
C16 C11 C5 122.2(3) . . ?
C12 C11 C5 119.9(3) . . ?
C13 C12 C11 120.8(3) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 O1 115.2(3) . . ?
C13 C14 C15 120.6(3) . . ?
O1 C14 C15 124.3(3) . . ?
C14 C15 C16 119.0(3) . . ?
C11 C16 C15 121.5(3) . . ?
C18 C17 C22 118.2(3) . . ?
C18 C17 C10 120.2(3) . . ?
C22 C17 C10 121.5(3) . . ?
C19 C18 C17 121.8(3) . . ?
C18 C19 C20 119.0(3) . . ?
O2 C20 C21 116.7(3) . . ?
O2 C20 C19 123.3(3) . . ?
C21 C20 C19 120.0(3) . . ?
C22 C21 C20 119.9(3) . . ?
C21 C22 C17 121.0(3) . . ?
C46 C25 C29 120.9(4) . . ?
C46 C25 C28 119.3(5) . . ?
C29 C25 C28 108.2(5) . . ?
C36 C26 C76 121.4(5) . . ?
C36 C26 C47 119.8(4) . . ?
C76 C26 C47 106.9(4) . . ?
C28 C27 C35 121.0(5) . . ?
C28 C27 C38 119.9(4) . . ?
C35 C27 C38 106.7(4) . . ?
C27 C28 C34 120.5(4) . . ?
C27 C28 C25 120.5(4) . . ?
C34 C28 C25 107.2(5) . . ?
C43 C29 C25 122.0(4) . . ?
C43 C29 C30 116.9(4) . . ?
C25 C29 C30 108.3(4) . . ?
C45 C30 C34 123.3(5) . . ?
C45 C30 C29 118.1(4) . . ?
C34 C30 C29 106.2(5) . . ?
C35 C31 C54 120.6(4) . . ?
C35 C31 C46 123.3(4) . . ?
C54 C31 C46 103.8(4) . . ?
C44 C32 C43 120.4(4) . . ?
C44 C32 C49 119.6(4) . . ?
C43 C32 C49 107.4(4) . . ?
C48 C33 C37 122.3(4) . . ?
C48 C33 C53 118.0(4) . . ?
C37 C33 C53 108.4(4) . . ?
C47 C34 C28 120.1(5) . . ?
C47 C34 C30 118.1(5) . . ?
C28 C34 C30 110.1(4) . . ?
C31 C35 C40 120.4(3) . . ?
C31 C35 C27 117.2(5) . . ?
C40 C35 C27 110.5(4) . . ?
C26 C36 C50 118.7(5) . . ?
C26 C36 C45 121.6(5) . . ?
C50 C36 C45 108.1(4) . . ?
C62 C37 C33 120.0(4) . . ?
C62 C37 C39 118.2(4) . . ?
C33 C37 C39 109.8(4) . . ?
C52 C38 C51 123.3(4) . . ?
C52 C38 C27 117.9(4) . . ?
C51 C38 C27 106.0(4) . . ?
C55 C39 C37 121.7(4) . . ?
C55 C39 C71 119.9(3) . . ?
C37 C39 C71 106.4(4) . . ?
C57 C40 C35 119.9(3) . . ?
C57 C40 C51 122.3(4) . . ?
C35 C40 C51 105.1(4) . . ?
C64 C41 C73 118.0(4) . . ?
C64 C41 C55 119.6(4) . . ?
C73 C41 C55 110.2(3) . . ?
C51 C42 C59 119.6(4) . . ?
C51 C42 C63 117.8(4) . . ?
C59 C42 C63 110.4(4) . . ?
C29 C43 C32 122.8(4) . . ?
C29 C43 C83 118.1(4) . . ?
C32 C43 C83 106.9(4) . . ?
C32 C44 C45 119.4(5) . . ?
C32 C44 C48 119.8(5) . . ?
C45 C44 C48 109.7(4) . . ?
C44 C45 C30 122.3(4) . . ?
C44 C45 C36 108.1(5) . . ?
C30 C45 C36 117.3(5) . . ?
C25 C46 C68 119.1(5) . . ?
C25 C46 C31 118.7(4) . . ?
C68 C46 C31 110.7(4) . . ?
C34 C47 C52 121.7(4) . . ?
C34 C47 C26 119.8(4) . . ?
C52 C47 C26 105.6(4) . . ?
C33 C48 C44 122.8(4) . . ?
C33 C48 C50 119.1(4) . . ?
C44 C48 C50 106.2(4) . . ?
C53 C49 C79 122.9(4) . . ?
C53 C49 C32 119.0(4) . . ?
C79 C49 C32 106.9(4) . . ?
C61 C50 C36 122.7(4) . . ?
C61 C50 C48 117.2(4) . . ?
C36 C50 C48 107.9(4) . . ?
C42 C51 C38 118.6(4) . . ?
C42 C51 C40 119.3(4) . . ?
C38 C51 C40 111.7(4) . . ?
C38 C52 C47 119.8(4) . . ?
C38 C52 C56 117.4(4) . . ?
C47 C52 C56 110.3(4) . . ?
C49 C53 C71 117.7(4) . . ?
C49 C53 C33 120.7(4) . . ?
C71 C53 C33 108.4(4) . . ?
C84 C54 C31 119.6(3) . . ?
C84 C54 C69 117.3(3) . . ?
C31 C54 C69 110.5(4) . . ?
C39 C55 C58 121.2(4) . . ?
C39 C55 C41 120.5(4) . . ?
C58 C55 C41 106.4(3) . . ?
C59 C56 C76 119.7(4) . . ?
C59 C56 C52 119.1(3) . . ?
C76 C56 C52 109.4(3) . . ?
C40 C57 C84 119.4(3) . . ?
C40 C57 C60 119.0(4) . . ?
C84 C57 C60 110.0(3) . . ?
C80 C58 C55 119.3(3) . . ?
C80 C58 C77 119.5(3) . . ?
C55 C58 C77 108.9(3) . . ?
C56 C59 C82 120.2(3) . . ?
C56 C59 C42 121.9(4) . . ?
C82 C59 C42 105.5(3) . . ?
C63 C60 C70 120.2(3) . . ?
C63 C60 C57 118.9(4) . . ?
C70 C60 C57 108.6(3) . . ?
C50 C61 C62 119.0(4) . . ?
C50 C61 C74 119.0(4) . . ?
C62 C61 C74 109.8(3) . . ?
C37 C62 C61 122.3(4) . . ?
C37 C62 C64 120.4(4) . . ?
C61 C62 C64 105.8(3) . . ?
C60 C63 C65 120.4(3) . . ?
C60 C63 C42 122.7(3) . . ?
C65 C63 C42 104.7(3) . . ?
C41 C64 C66 119.9(4) . . ?
C41 C64 C62 119.5(4) . . ?
C66 C64 C62 108.1(3) . . ?
C73 C65 C63 119.8(3) . . ?
C73 C65 C82 118.7(3) . . ?
C63 C65 C82 109.7(3) . . ?
C82 C66 C74 119.6(4) . . ?
C82 C66 C64 121.8(3) . . ?
C74 C66 C64 107.1(3) . . ?
C72 C67 C84 118.3(3) . . ?
C72 C67 C70 117.8(3) . . ?
C84 C67 C70 111.2(3) . . ?
C83 C68 C46 121.8(4) . . ?
C83 C68 C69 119.1(3) . . ?
C46 C68 C69 106.8(4) . . ?
C81 C69 C54 119.5(3) . . ?
C81 C69 C68 120.5(3) . . ?
C54 C69 C68 108.1(4) . . ?
C77 C70 C60 120.2(3) . . ?
C77 C70 C67 122.8(3) . . ?
C60 C70 C67 106.0(3) . . ?
C75 C71 C53 122.4(4) . . ?
C75 C71 C39 118.6(3) . . ?
C53 C71 C39 106.9(3) . . ?
C67 C72 C80 119.8(3) . . ?
C67 C72 C81 118.0(3) . . ?
C80 C72 C81 109.9(3) . . ?
C65 C73 C41 123.4(4) . . ?
C65 C73 C77 119.7(3) . . ?
C41 C73 C77 105.2(3) . . ?
C76 C74 C66 120.6(3) . . ?
C76 C74 C61 118.5(4) . . ?
C66 C74 C61 109.2(3) . . ?
C71 C75 C80 119.2(3) . . ?
C71 C75 C78 119.3(3) . . ?
C80 C75 C78 109.8(3) . . ?
C74 C76 C56 119.6(3) . . ?
C74 C76 C26 119.7(4) . . ?
C56 C76 C26 107.8(4) . . ?
C70 C77 C58 118.9(3) . . ?
C70 C77 C73 119.6(3) . . ?
C58 C77 C73 109.3(3) . . ?
C79 C78 C81 120.1(3) . . ?
C79 C78 C75 118.9(3) . . ?
C81 C78 C75 109.3(3) . . ?
C78 C79 C83 120.5(3) . . ?
C78 C79 C49 118.8(3) . . ?
C83 C79 C49 108.1(3) . . ?
C58 C80 C75 121.8(3) . . ?
C58 C80 C72 121.2(3) . . ?
C75 C80 C72 105.7(3) . . ?
C69 C81 C78 120.3(3) . . ?
C69 C81 C72 122.8(3) . . ?
C78 C81 C72 105.4(3) . . ?
C66 C82 C59 120.2(3) . . ?
C66 C82 C65 118.2(4) . . ?
C59 C82 C65 109.6(3) . . ?
C68 C83 C79 119.4(3) . . ?
C68 C83 C43 118.0(4) . . ?
C79 C83 C43 110.6(3) . . ?
C54 C84 C57 120.1(3) . . ?
C54 C84 C67 124.0(3) . . ?
C57 C84 C67 104.2(3) . . ?
C6S C1S C2S 126.5(7) . . ?
C3S C2S C1S 118.5(6) . . ?
C2S C3S C4S 116.8(6) . . ?
C5S C4S C3S 122.4(6) . . ?
C4S C5S C6S 120.8(6) . . ?
C4S C5S C7S 122.5(8) . . ?
C6S C5S C7S 116.5(6) . . ?
C1S C6S C5S 114.9(6) . . ?
C10S C8S C12S 62.3(6) . . ?
C10S C8S C11S 60.7(6) . . ?
C12S C8S C11S 122.9(7) . . ?
C10S C9S C12S 63.6(7) 3_576 . ?
C10S C9S C11S 59.8(6) 3_576 3_576 ?
C12S C9S C11S 123.5(8) . 3_576 ?
C8S C10S C9S 126.5(10) . 3_576 ?
C8S C10S C11S 62.8(7) . . ?
C9S C10S C11S 63.7(7) 3_576 . ?
C8S C10S C12S 60.1(7) . . ?
C9S C10S C12S 173.3(9) 3_576 . ?
C11S C10S C12S 122.9(8) . . ?
C8S C10S C12S 175.1(10) . 3_576 ?
C9S C10S C12S 58.5(6) 3_576 3_576 ?
C11S C10S C12S 122.1(8) . 3_576 ?
C12S C10S C12S 114.9(7) . 3_576 ?
C8S C10S C10S 118.3(12) . 3_576 ?
C9S C10S C10S 115.2(10) 3_576 3_576 ?
C11S C10S C10S 178.1(10) . 3_576 ?
C12S C10S C10S 58.2(6) . 3_576 ?
C12S C10S C10S 56.8(6) 3_576 3_576 ?
C10S C11S C8S 56.5(6) . . ?
C10S C11S C9S 56.5(6) . 3_576 ?
C8S C11S C9S 113.0(7) . 3_576 ?
C9S C12S C8S 178.7(7) . . ?
C9S C12S C10S 122.9(6) . . ?
C8S C12S C10S 57.6(6) . . ?
C9S C12S C10S 57.9(6) . 3_576 ?
C8S C12S C10S 122.6(7) . 3_576 ?
C10S C12S C10S 65.1(7) . 3_576 ?
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 N2 1.972(2) 3_566 ?
Co1 N2 1.972(2) . ?
Co1 N1 1.988(2) 3_566 ?
Co1 N1 1.988(2) . ?
O1 C14 1.382(4) . ?
O1 C23 1.435(5) . ?
O2 C20 1.366(4) . ?
O2 C24 1.450(5) . ?
N1 C4 1.375(4) . ?
N1 C1 1.380(4) . ?
N2 C9 1.378(4) . ?
N2 C6 1.384(4) . ?
C1 C10 1.392(4) 3_566 ?
C1 C2 1.438(4) . ?
C2 C3 1.348(4) . ?
C3 C4 1.443(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.388(4) . ?
C5 C11 1.492(4) . ?
C6 C7 1.432(4) . ?
C7 C8 1.356(4) . ?
C8 C9 1.435(4) . ?
C9 C10 1.391(4) . ?
C10 C1 1.392(4) 3_566 ?
C10 C17 1.495(4) . ?
C11 C16 1.394(4) . ?
C11 C12 1.406(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.378(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.394(4) . ?
C17 C18 1.392(4) . ?
C17 C22 1.393(4) . ?
C18 C19 1.386(4) . ?
C19 C20 1.398(4) . ?
C20 C21 1.390(5) . ?
C21 C22 1.387(4) . ?
C25 C46 1.353(7) . ?
C25 C29 1.423(7) . ?
C25 C28 1.504(7) . ?
C26 C36 1.347(7) . ?
C26 C76 1.468(6) . ?
C26 C47 1.563(7) . ?
C27 C28 1.384(8) . ?
C27 C35 1.475(6) . ?
C27 C38 1.488(7) . ?
C28 C34 1.411(8) . ?
C29 C43 1.382(6) . ?
C29 C30 1.488(7) . ?
C30 C45 1.426(8) . ?
C30 C34 1.470(7) . ?
C31 C35 1.367(7) . ?
C31 C54 1.442(6) . ?
C31 C46 1.505(6) . ?
C32 C44 1.350(7) . ?
C32 C43 1.456(6) . ?
C32 C49 1.515(7) . ?
C33 C48 1.367(7) . ?
C33 C37 1.369(7) . ?
C33 C53 1.477(6) . ?
C34 C47 1.374(7) . ?
C35 C40 1.436(7) . ?
C36 C50 1.412(7) . ?
C36 C45 1.482(7) . ?
C37 C62 1.368(6) . ?
C37 C39 1.465(6) . ?
C38 C52 1.396(6) . ?
C38 C51 1.435(6) . ?
C39 C55 1.360(6) . ?
C39 C71 1.480(6) . ?
C40 C57 1.397(6) . ?
C40 C51 1.473(6) . ?
C41 C64 1.365(6) . ?
C41 C73 1.444(5) . ?
C41 C55 1.458(6) . ?
C42 C51 1.373(6) . ?
C42 C59 1.449(5) . ?
C42 C63 1.504(6) . ?
C43 C83 1.459(5) . ?
C44 C45 1.423(7) . ?
C44 C48 1.437(7) . ?
C46 C68 1.423(6) . ?
C47 C52 1.424(6) . ?
C48 C50 1.518(7) . ?
C49 C53 1.360(6) . ?
C49 C79 1.456(5) . ?
C50 C61 1.393(6) . ?
C52 C56 1.461(6) . ?
C53 C71 1.421(6) . ?
C54 C84 1.385(5) . ?
C54 C69 1.451(5) . ?
C55 C58 1.425(6) . ?
C56 C59 1.382(6) . ?
C56 C76 1.446(5) . ?
C57 C84 1.450(5) . ?
C57 C60 1.452(5) . ?
C58 C80 1.377(5) . ?
C58 C77 1.439(5) . ?
C59 C82 1.446(6) . ?
C60 C63 1.377(5) . ?
C60 C70 1.429(6) . ?
C61 C62 1.435(6) . ?
C61 C74 1.451(5) . ?
C62 C64 1.506(6) . ?
C63 C65 1.428(5) . ?
C64 C66 1.471(6) . ?
C65 C73 1.383(5) . ?
C65 C82 1.459(5) . ?
C66 C82 1.382(6) . ?
C66 C74 1.435(5) . ?
C67 C72 1.377(5) . ?
C67 C84 1.456(5) . ?
C67 C70 1.458(5) . ?
C68 C83 1.415(6) . ?
C68 C69 1.459(6) . ?
C69 C81 1.367(6) . ?
C70 C77 1.377(6) . ?
C71 C75 1.398(5) . ?
C72 C80 1.463(5) . ?
C72 C81 1.479(5) . ?
C73 C77 1.453(5) . ?
C74 C76 1.392(6) . ?
C75 C80 1.430(5) . ?
C75 C78 1.450(5) . ?
C78 C79 1.400(5) . ?
C78 C81 1.434(5) . ?
C79 C83 1.427(5) . ?
C1S C6S 1.313(9) . ?
C1S C2S 1.413(8) . ?
C2S C3S 1.350(8) . ?
C3S C4S 1.396(8) . ?
C4S C5S 1.381(8) . ?
C5S C6S 1.395(10) . ?
C5S C7S 1.491(10) . ?
C8S C10S 1.331(13) . ?
C8S C11S 1.419(13) . ?
C9S C10S 1.341(13) 3_576 ?
C9S C11S 1.441(10) 3_576 ?
C10S C9S 1.341(13) 3_576 ?
C10S C11S 1.391(10) . ?
C10S C12S 1.419(10) 3_576 ?
C10S C10S 1.514(18) 3_576 ?
C11S C9S 1.441(10) 3_576 ?
C12S C9S 1.349(12) . ?
C12S C8S 1.368(13) . ?
C12S C10S 1.396(10) . ?
C12S C10S 1.419(10) 3_576 ?
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
N2 Co1 N1 C4 -179.1(2) 3_566 . . . ?
N2 Co1 N1 C4 0.9(2) . . . . ?
N1 Co1 N1 C4 -9(100) 3_566 . . . ?
N2 Co1 N1 C1 -5.4(2) 3_566 . . . ?
N2 Co1 N1 C1 174.6(2) . . . . ?
N1 Co1 N1 C1 165(100) 3_566 . . . ?
N2 Co1 N2 C9 171(100) 3_566 . . . ?
N1 Co1 N2 C9 -0.6(2) 3_566 . . . ?
N1 Co1 N2 C9 179.4(2) . . . . ?
N2 Co1 N2 C6 -9(100) 3_566 . . . ?
N1 Co1 N2 C6 179.0(2) 3_566 . . . ?
N1 Co1 N2 C6 -1.0(2) . . . . ?
C4 N1 C1 C10 -179.1(3) . . . 3_566 ?
Co1 N1 C1 C10 6.0(4) . . . 3_566 ?
C4 N1 C1 C2 1.2(3) . . . . ?
Co1 N1 C1 C2 -173.7(2) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
C10 C1 C2 C3 179.1(3) 3_566 . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 N1 C4 C5 -177.0(3) . . . . ?
Co1 N1 C4 C5 -2.2(4) . . . . ?
C1 N1 C4 C3 -0.7(3) . . . . ?
Co1 N1 C4 C3 174.1(2) . . . . ?
C2 C3 C4 N1 0.0(4) . . . . ?
C2 C3 C4 C5 176.4(3) . . . . ?
N1 C4 C5 C6 3.2(5) . . . . ?
C3 C4 C5 C6 -172.6(3) . . . . ?
N1 C4 C5 C11 -174.9(3) . . . . ?
C3 C4 C5 C11 9.2(4) . . . . ?
C9 N2 C6 C5 -178.0(3) . . . . ?
Co1 N2 C6 C5 2.3(4) . . . . ?
C9 N2 C6 C7 1.8(3) . . . . ?
Co1 N2 C6 C7 -177.92(19) . . . . ?
C4 C5 C6 N2 -3.3(5) . . . . ?
C11 C5 C6 N2 174.9(3) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
C11 C5 C6 C7 -4.9(4) . . . . ?
N2 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C6 N2 C9 C10 176.0(3) . . . . ?
Co1 N2 C9 C10 -4.3(4) . . . . ?
C6 N2 C9 C8 -2.3(3) . . . . ?
Co1 N2 C9 C8 177.39(19) . . . . ?
C7 C8 C9 N2 2.0(3) . . . . ?
C7 C8 C9 C10 -176.4(3) . . . . ?
N2 C9 C10 C1 5.2(5) . . . 3_566 ?
C8 C9 C10 C1 -176.6(3) . . . 3_566 ?
N2 C9 C10 C17 -175.5(3) . . . . ?
C8 C9 C10 C17 2.6(4) . . . . ?
C6 C5 C11 C16 67.1(4) . . . . ?
C4 C5 C11 C16 -114.7(3) . . . . ?
C6 C5 C11 C12 -112.8(3) . . . . ?
C4 C5 C11 C12 65.4(4) . . . . ?
C16 C11 C12 C13 -1.1(5) . . . . ?
C5 C11 C12 C13 178.7(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 O1 179.5(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C23 O1 C14 C13 179.3(3) . . . . ?
C23 O1 C14 C15 -1.5(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
O1 C14 C15 C16 -179.2(3) . . . . ?
C12 C11 C16 C15 1.4(4) . . . . ?
C5 C11 C16 C15 -178.4(3) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C9 C10 C17 C18 -116.8(3) . . . . ?
C1 C10 C17 C18 62.4(4) 3_566 . . . ?
C9 C10 C17 C22 63.2(4) . . . . ?
C1 C10 C17 C22 -117.5(3) 3_566 . . . ?
C22 C17 C18 C19 1.4(5) . . . . ?
C10 C17 C18 C19 -178.5(3) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C24 O2 C20 C21 178.9(4) . . . . ?
C24 O2 C20 C19 -0.7(6) . . . . ?
C18 C19 C20 O2 179.7(3) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
O2 C20 C21 C22 -178.9(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C18 C17 C22 C21 -0.6(5) . . . . ?
C10 C17 C22 C21 179.4(3) . . . . ?
C35 C27 C28 C34 137.8(4) . . . . ?
C38 C27 C28 C34 0.9(6) . . . . ?
C35 C27 C28 C25 -0.3(6) . . . . ?
C38 C27 C28 C25 -137.2(4) . . . . ?
C46 C25 C28 C27 -0.5(7) . . . . ?
C29 C25 C28 C27 143.0(4) . . . . ?
C46 C25 C28 C34 -143.5(4) . . . . ?
C29 C25 C28 C34 0.0(4) . . . . ?
C46 C25 C29 C43 1.6(6) . . . . ?
C28 C25 C29 C43 -141.2(4) . . . . ?
C46 C25 C29 C30 142.0(4) . . . . ?
C28 C25 C29 C30 -0.9(4) . . . . ?
C43 C29 C30 C45 0.5(5) . . . . ?
C25 C29 C30 C45 -142.1(4) . . . . ?
C43 C29 C30 C34 144.0(4) . . . . ?
C25 C29 C30 C34 1.3(4) . . . . ?
C27 C28 C34 C47 0.3(6) . . . . ?
C25 C28 C34 C47 143.2(4) . . . . ?
C27 C28 C34 C30 -142.2(4) . . . . ?
C25 C28 C34 C30 0.8(5) . . . . ?
C45 C30 C34 C47 -3.5(6) . . . . ?
C29 C30 C34 C47 -144.6(4) . . . . ?
C45 C30 C34 C28 139.7(4) . . . . ?
C29 C30 C34 C28 -1.3(5) . . . . ?
C54 C31 C35 C40 -0.4(5) . . . . ?
C46 C31 C35 C40 135.8(4) . . . . ?
C54 C31 C35 C27 -139.7(4) . . . . ?
C46 C31 C35 C27 -3.5(5) . . . . ?
C28 C27 C35 C31 2.2(6) . . . . ?
C38 C27 C35 C31 144.1(4) . . . . ?
C28 C27 C35 C40 -140.9(4) . . . . ?
C38 C27 C35 C40 1.0(4) . . . . ?
C76 C26 C36 C50 1.3(6) . . . . ?
C47 C26 C36 C50 139.2(4) . . . . ?
C76 C26 C36 C45 -137.5(4) . . . . ?
C47 C26 C36 C45 0.4(6) . . . . ?
C48 C33 C37 C62 0.6(6) . . . . ?
C53 C33 C37 C62 143.3(3) . . . . ?
C48 C33 C37 C39 -141.5(4) . . . . ?
C53 C33 C37 C39 1.2(4) . . . . ?
C28 C27 C38 C52 -1.3(5) . . . . ?
C35 C27 C38 C52 -143.7(3) . . . . ?
C28 C27 C38 C51 141.6(4) . . . . ?
C35 C27 C38 C51 -0.7(4) . . . . ?
C62 C37 C39 C55 -0.7(6) . . . . ?
C33 C37 C39 C55 142.1(4) . . . . ?
C62 C37 C39 C71 -143.1(4) . . . . ?
C33 C37 C39 C71 -0.3(4) . . . . ?
C31 C35 C40 C57 -0.1(5) . . . . ?
C27 C35 C40 C57 141.6(3) . . . . ?
C31 C35 C40 C51 -142.5(4) . . . . ?
C27 C35 C40 C51 -0.8(4) . . . . ?
C25 C29 C43 C32 135.5(4) . . . . ?
C30 C29 C43 C32 -1.7(5) . . . . ?
C25 C29 C43 C83 -2.1(5) . . . . ?
C30 C29 C43 C83 -139.3(3) . . . . ?
C44 C32 C43 C29 0.8(5) . . . . ?
C49 C32 C43 C29 -140.9(4) . . . . ?
C44 C32 C43 C83 142.3(4) . . . . ?
C49 C32 C43 C83 0.7(4) . . . . ?
C43 C32 C44 C45 1.4(6) . . . . ?
C49 C32 C44 C45 138.5(4) . . . . ?
C43 C32 C44 C48 -138.7(4) . . . . ?
C49 C32 C44 C48 -1.6(6) . . . . ?
C32 C44 C45 C30 -2.7(6) . . . . ?
C48 C44 C45 C30 141.1(4) . . . . ?
C32 C44 C45 C36 -143.8(4) . . . . ?
C48 C44 C45 C36 0.0(4) . . . . ?
C34 C30 C45 C44 -135.2(4) . . . . ?
C29 C30 C45 C44 1.7(5) . . . . ?
C34 C30 C45 C36 2.7(6) . . . . ?
C29 C30 C45 C36 139.5(4) . . . . ?
C26 C36 C45 C44 142.2(4) . . . . ?
C50 C36 C45 C44 -0.3(4) . . . . ?
C26 C36 C45 C30 -1.1(6) . . . . ?
C50 C36 C45 C30 -143.6(4) . . . . ?
C29 C25 C46 C68 0.6(6) . . . . ?
C28 C25 C46 C68 139.5(4) . . . . ?
C29 C25 C46 C31 -139.5(4) . . . . ?
C28 C25 C46 C31 -0.6(6) . . . . ?
C35 C31 C46 C25 2.8(6) . . . . ?
C54 C31 C46 C25 144.9(4) . . . . ?
C35 C31 C46 C68 -140.4(4) . . . . ?
C54 C31 C46 C68 1.7(4) . . . . ?
C28 C34 C47 C52 -0.9(6) . . . . ?
C30 C34 C47 C52 138.6(4) . . . . ?
C28 C34 C47 C26 -136.8(4) . . . . ?
C30 C34 C47 C26 2.7(5) . . . . ?
C36 C26 C47 C34 -1.3(5) . . . . ?
C76 C26 C47 C34 142.0(3) . . . . ?
C36 C26 C47 C52 -143.4(4) . . . . ?
C76 C26 C47 C52 -0.1(4) . . . . ?
C37 C33 C48 C44 137.3(4) . . . . ?
C53 C33 C48 C44 -2.0(6) . . . . ?
C37 C33 C48 C50 -0.3(6) . . . . ?
C53 C33 C48 C50 -139.7(4) . . . . ?
C32 C44 C48 C33 1.7(6) . . . . ?
C45 C44 C48 C33 -142.0(4) . . . . ?
C32 C44 C48 C50 143.9(4) . . . . ?
C45 C44 C48 C50 0.3(4) . . . . ?
C44 C32 C49 C53 2.2(5) . . . . ?
C43 C32 C49 C53 144.2(3) . . . . ?
C44 C32 C49 C79 -142.6(4) . . . . ?
C43 C32 C49 C79 -0.5(4) . . . . ?
C26 C36 C50 C61 -2.3(6) . . . . ?
C45 C36 C50 C61 141.5(4) . . . . ?
C26 C36 C50 C48 -143.3(4) . . . . ?
C45 C36 C50 C48 0.5(4) . . . . ?
C33 C48 C50 C61 0.0(5) . . . . ?
C44 C48 C50 C61 -143.9(4) . . . . ?
C33 C48 C50 C36 143.4(4) . . . . ?
C44 C48 C50 C36 -0.5(4) . . . . ?
C59 C42 C51 C38 2.0(5) . . . . ?
C63 C42 C51 C38 140.9(4) . . . . ?
C59 C42 C51 C40 -140.0(4) . . . . ?
C63 C42 C51 C40 -1.1(5) . . . . ?
C52 C38 C51 C42 -4.0(6) . . . . ?
C27 C38 C51 C42 -144.5(4) . . . . ?
C52 C38 C51 C40 140.7(4) . . . . ?
C27 C38 C51 C40 0.2(4) . . . . ?
C57 C40 C51 C42 3.5(6) . . . . ?
C35 C40 C51 C42 144.8(4) . . . . ?
C57 C40 C51 C38 -140.9(4) . . . . ?
C35 C40 C51 C38 0.4(4) . . . . ?
C51 C38 C52 C47 -135.5(4) . . . . ?
C27 C38 C52 C47 0.7(5) . . . . ?
C51 C38 C52 C56 2.9(5) . . . . ?
C27 C38 C52 C56 139.1(3) . . . . ?
C34 C47 C52 C38 0.4(6) . . . . ?
C26 C47 C52 C38 141.6(3) . . . . ?
C34 C47 C52 C56 -140.6(4) . . . . ?
C26 C47 C52 C56 0.6(4) . . . . ?
C79 C49 C53 C71 -0.4(5) . . . . ?
C32 C49 C53 C71 -139.3(4) . . . . ?
C79 C49 C53 C33 136.3(4) . . . . ?
C32 C49 C53 C33 -2.6(5) . . . . ?
C48 C33 C53 C49 2.6(5) . . . . ?
C37 C33 C53 C49 -142.0(4) . . . . ?
C48 C33 C53 C71 142.8(4) . . . . ?
C37 C33 C53 C71 -1.7(4) . . . . ?
C35 C31 C54 C84 0.6(5) . . . . ?
C46 C31 C54 C84 -142.8(3) . . . . ?
C35 C31 C54 C69 141.6(4) . . . . ?
C46 C31 C54 C69 -1.9(4) . . . . ?
C37 C39 C55 C58 -137.4(4) . . . . ?
C71 C39 C55 C58 0.2(5) . . . . ?
C37 C39 C55 C41 0.3(6) . . . . ?
C71 C39 C55 C41 138.0(4) . . . . ?
C64 C41 C55 C39 0.3(5) . . . . ?
C73 C41 C55 C39 -141.3(4) . . . . ?
C64 C41 C55 C58 143.5(4) . . . . ?
C73 C41 C55 C58 1.9(4) . . . . ?
C38 C52 C56 C59 0.1(5) . . . . ?
C47 C52 C56 C59 142.2(3) . . . . ?
C38 C52 C56 C76 -142.9(3) . . . . ?
C47 C52 C56 C76 -0.8(4) . . . . ?
C35 C40 C57 C84 0.4(5) . . . . ?
C51 C40 C57 C84 136.3(4) . . . . ?
C35 C40 C57 C60 -139.1(3) . . . . ?
C51 C40 C57 C60 -3.3(5) . . . . ?
C39 C55 C58 C80 0.0(5) . . . . ?
C41 C55 C58 C80 -142.9(3) . . . . ?
C39 C55 C58 C77 142.1(4) . . . . ?
C41 C55 C58 C77 -0.8(4) . . . . ?
C76 C56 C59 C82 0.6(5) . . . . ?
C52 C56 C59 C82 -138.6(3) . . . . ?
C76 C56 C59 C42 137.2(4) . . . . ?
C52 C56 C59 C42 -2.0(5) . . . . ?
C51 C42 C59 C56 0.9(5) . . . . ?
C63 C42 C59 C56 -140.7(3) . . . . ?
C51 C42 C59 C82 142.9(4) . . . . ?
C63 C42 C59 C82 1.3(4) . . . . ?
C40 C57 C60 C63 0.6(5) . . . . ?
C84 C57 C60 C63 -142.4(3) . . . . ?
C40 C57 C60 C70 142.9(3) . . . . ?
C84 C57 C60 C70 -0.1(4) . . . . ?
C36 C50 C61 C62 -137.6(4) . . . . ?
C48 C50 C61 C62 0.1(5) . . . . ?
C36 C50 C61 C74 1.1(5) . . . . ?
C48 C50 C61 C74 138.8(4) . . . . ?
C33 C37 C62 C61 -0.5(5) . . . . ?
C39 C37 C62 C61 138.5(4) . . . . ?
C33 C37 C62 C64 -138.5(4) . . . . ?
C39 C37 C62 C64 0.4(6) . . . . ?
C50 C61 C62 C37 0.1(5) . . . . ?
C74 C61 C62 C37 -142.0(3) . . . . ?
C50 C61 C62 C64 143.3(3) . . . . ?
C74 C61 C62 C64 1.2(4) . . . . ?
C70 C60 C63 C65 0.5(5) . . . . ?
C57 C60 C63 C65 138.4(3) . . . . ?
C70 C60 C63 C42 -136.1(3) . . . . ?
C57 C60 C63 C42 1.7(5) . . . . ?
C51 C42 C63 C60 -1.5(5) . . . . ?
C59 C42 C63 C60 140.9(3) . . . . ?
C51 C42 C63 C65 -143.7(3) . . . . ?
C59 C42 C63 C65 -1.4(4) . . . . ?
C73 C41 C64 C66 0.7(5) . . . . ?
C55 C41 C64 C66 -138.1(4) . . . . ?
C73 C41 C64 C62 138.2(4) . . . . ?
C55 C41 C64 C62 -0.5(5) . . . . ?
C37 C62 C64 C41 0.1(6) . . . . ?
C61 C62 C64 C41 -143.9(4) . . . . ?
C37 C62 C64 C66 142.2(4) . . . . ?
C61 C62 C64 C66 -1.9(4) . . . . ?
C60 C63 C65 C73 0.0(5) . . . . ?
C42 C63 C65 C73 143.4(3) . . . . ?
C60 C63 C65 C82 -142.4(3) . . . . ?
C42 C63 C65 C82 0.9(4) . . . . ?
C41 C64 C66 C82 0.6(6) . . . . ?
C62 C64 C66 C82 -141.2(3) . . . . ?
C41 C64 C66 C74 143.7(4) . . . . ?
C62 C64 C66 C74 1.9(4) . . . . ?
C25 C46 C68 C83 -2.3(6) . . . . ?
C31 C46 C68 C83 140.7(4) . . . . ?
C25 C46 C68 C69 -144.0(4) . . . . ?
C31 C46 C68 C69 -1.0(4) . . . . ?
C84 C54 C69 C81 0.3(5) . . . . ?
C31 C54 C69 C81 -141.7(3) . . . . ?
C84 C54 C69 C68 143.3(3) . . . . ?
C31 C54 C69 C68 1.4(4) . . . . ?
C83 C68 C69 C81 -0.4(5) . . . . ?
C46 C68 C69 C81 142.4(3) . . . . ?
C83 C68 C69 C54 -143.1(3) . . . . ?
C46 C68 C69 C54 -0.2(4) . . . . ?
C63 C60 C70 C77 -1.2(5) . . . . ?
C57 C60 C70 C77 -142.9(3) . . . . ?
C63 C60 C70 C67 143.6(3) . . . . ?
C57 C60 C70 C67 1.9(4) . . . . ?
C72 C67 C70 C77 -0.5(5) . . . . ?
C84 C67 C70 C77 140.6(3) . . . . ?
C72 C67 C70 C60 -144.2(3) . . . . ?
C84 C67 C70 C60 -3.2(4) . . . . ?
C49 C53 C71 C75 1.2(5) . . . . ?
C33 C53 C71 C75 -140.3(3) . . . . ?
C49 C53 C71 C39 143.1(3) . . . . ?
C33 C53 C71 C39 1.5(4) . . . . ?
C55 C39 C71 C75 -0.6(5) . . . . ?
C37 C39 C71 C75 142.7(3) . . . . ?
C55 C39 C71 C53 -144.1(4) . . . . ?
C37 C39 C71 C53 -0.8(4) . . . . ?
C84 C67 C72 C80 -138.2(3) . . . . ?
C70 C67 C72 C80 0.1(5) . . . . ?
C84 C67 C72 C81 0.3(5) . . . . ?
C70 C67 C72 C81 138.5(3) . . . . ?
C63 C65 C73 C41 -137.6(3) . . . . ?
C82 C65 C73 C41 1.6(5) . . . . ?
C63 C65 C73 C77 0.1(5) . . . . ?
C82 C65 C73 C77 139.2(3) . . . . ?
C64 C41 C73 C65 -1.8(5) . . . . ?
C55 C41 C73 C65 140.5(3) . . . . ?
C64 C41 C73 C77 -144.5(3) . . . . ?
C55 C41 C73 C77 -2.1(4) . . . . ?
C82 C66 C74 C76 0.6(5) . . . . ?
C64 C66 C74 C76 -143.5(3) . . . . ?
C82 C66 C74 C61 142.9(3) . . . . ?
C64 C66 C74 C61 -1.2(4) . . . . ?
C50 C61 C74 C76 1.1(5) . . . . ?
C62 C61 C74 C76 143.2(3) . . . . ?
C50 C61 C74 C66 -142.2(3) . . . . ?
C62 C61 C74 C66 0.0(4) . . . . ?
C53 C71 C75 C80 138.4(3) . . . . ?
C39 C71 C75 C80 0.7(5) . . . . ?
C53 C71 C75 C78 -1.0(5) . . . . ?
C39 C71 C75 C78 -138.6(3) . . . . ?
C66 C74 C76 C56 0.1(5) . . . . ?
C61 C74 C76 C56 -138.8(3) . . . . ?
C66 C74 C76 C26 136.9(4) . . . . ?
C61 C74 C76 C26 -2.0(5) . . . . ?
C59 C56 C76 C74 -0.7(5) . . . . ?
C52 C56 C76 C74 142.0(3) . . . . ?
C59 C56 C76 C26 -142.0(3) . . . . ?
C52 C56 C76 C26 0.7(4) . . . . ?
C36 C26 C76 C74 0.9(6) . . . . ?
C47 C26 C76 C74 -141.6(3) . . . . ?
C36 C26 C76 C56 142.2(4) . . . . ?
C47 C26 C76 C56 -0.3(4) . . . . ?
C60 C70 C77 C58 139.7(3) . . . . ?
C67 C70 C77 C58 0.9(5) . . . . ?
C60 C70 C77 C73 1.3(5) . . . . ?
C67 C70 C77 C73 -137.5(3) . . . . ?
C80 C58 C77 C70 -0.9(5) . . . . ?
C55 C58 C77 C70 -142.8(3) . . . . ?
C80 C58 C77 C73 141.4(3) . . . . ?
C55 C58 C77 C73 -0.5(4) . . . . ?
C65 C73 C77 C70 -0.7(5) . . . . ?
C41 C73 C77 C70 143.6(3) . . . . ?
C65 C73 C77 C58 -142.7(3) . . . . ?
C41 C73 C77 C58 1.6(4) . . . . ?
C71 C75 C78 C79 -0.2(5) . . . . ?
C80 C75 C78 C79 -143.0(3) . . . . ?
C71 C75 C78 C81 142.8(3) . . . . ?
C80 C75 C78 C81 0.0(4) . . . . ?
C81 C78 C79 C83 -0.5(5) . . . . ?
C75 C78 C79 C83 138.4(3) . . . . ?
C81 C78 C79 C49 -138.0(3) . . . . ?
C75 C78 C79 C49 1.0(5) . . . . ?
C53 C49 C79 C78 -0.7(5) . . . . ?
C32 C49 C79 C78 142.3(3) . . . . ?
C53 C49 C79 C83 -142.9(4) . . . . ?
C32 C49 C79 C83 0.2(4) . . . . ?
C55 C58 C80 C75 0.2(5) . . . . ?
C77 C58 C80 C75 -137.9(3) . . . . ?
C55 C58 C80 C72 138.6(3) . . . . ?
C77 C58 C80 C72 0.5(5) . . . . ?
C71 C75 C80 C58 -0.5(5) . . . . ?
C78 C75 C80 C58 142.3(3) . . . . ?
C71 C75 C80 C72 -144.4(3) . . . . ?
C78 C75 C80 C72 -1.5(4) . . . . ?
C67 C72 C80 C58 -0.1(5) . . . . ?
C81 C72 C80 C58 -141.6(3) . . . . ?
C67 C72 C80 C75 144.0(3) . . . . ?
C81 C72 C80 C75 2.5(4) . . . . ?
C54 C69 C81 C78 139.2(3) . . . . ?
C68 C69 C81 C78 0.8(5) . . . . ?
C54 C69 C81 C72 1.3(5) . . . . ?
C68 C69 C81 C72 -137.2(3) . . . . ?
C79 C78 C81 C69 -0.3(5) . . . . ?
C75 C78 C81 C69 -142.8(3) . . . . ?
C79 C78 C81 C72 144.0(3) . . . . ?
C75 C78 C81 C72 1.5(3) . . . . ?
C67 C72 C81 C69 -1.6(5) . . . . ?
C80 C72 C81 C69 140.7(3) . . . . ?
C67 C72 C81 C78 -144.7(3) . . . . ?
C80 C72 C81 C78 -2.5(4) . . . . ?
C74 C66 C82 C59 -0.7(5) . . . . ?
C64 C66 C82 C59 138.0(4) . . . . ?
C74 C66 C82 C65 -139.5(3) . . . . ?
C64 C66 C82 C65 -0.8(5) . . . . ?
C56 C59 C82 C66 0.1(5) . . . . ?
C42 C59 C82 C66 -142.7(3) . . . . ?
C56 C59 C82 C65 142.1(3) . . . . ?
C42 C59 C82 C65 -0.7(4) . . . . ?
C73 C65 C82 C66 -0.3(5) . . . . ?
C63 C65 C82 C66 142.7(3) . . . . ?
C73 C65 C82 C59 -143.1(3) . . . . ?
C63 C65 C82 C59 -0.2(4) . . . . ?
C46 C68 C83 C79 -137.5(4) . . . . ?
C69 C68 C83 C79 -0.4(5) . . . . ?
C46 C68 C83 C43 1.7(5) . . . . ?
C69 C68 C83 C43 138.9(3) . . . . ?
C78 C79 C83 C68 0.9(5) . . . . ?
C49 C79 C83 C68 142.3(3) . . . . ?
C78 C79 C83 C43 -141.2(3) . . . . ?
C49 C79 C83 C43 0.2(4) . . . . ?
C29 C43 C83 C68 0.5(5) . . . . ?
C32 C43 C83 C68 -143.2(3) . . . . ?
C29 C43 C83 C79 143.1(3) . . . . ?
C32 C43 C83 C79 -0.6(4) . . . . ?
C31 C54 C84 C57 -0.3(5) . . . . ?
C69 C54 C84 C57 -138.7(3) . . . . ?
C31 C54 C84 C67 136.8(3) . . . . ?
C69 C54 C84 C67 -1.6(5) . . . . ?
C40 C57 C84 C54 -0.2(4) . . . . ?
C60 C57 C84 C54 142.6(3) . . . . ?
C40 C57 C84 C67 -144.6(3) . . . . ?
C60 C57 C84 C67 -1.8(3) . . . . ?
C72 C67 C84 C54 1.3(5) . . . . ?
C70 C67 C84 C54 -139.5(3) . . . . ?
C72 C67 C84 C57 143.9(3) . . . . ?
C70 C67 C84 C57 3.1(4) . . . . ?
C6S C1S C2S C3S -2.2(9) . . . . ?
C1S C2S C3S C4S -1.7(7) . . . . ?
C2S C3S C4S C5S 3.0(7) . . . . ?
C3S C4S C5S C6S -0.7(8) . . . . ?
C3S C4S C5S C7S 175.0(5) . . . . ?
C2S C1S C6S C5S 4.4(9) . . . . ?
C4S C5S C6S C1S -2.8(8) . . . . ?
C7S C5S C6S C1S -178.8(6) . . . . ?
C9S C12S C8S C10S -113(31) . . . . ?
C10S C12S C8S C10S 0.1(9) 3_576 . . . ?
C9S C12S C8S C11S -115(31) . . . . ?
C10S C12S C8S C11S -1.7(7) . . . . ?
C10S C12S C8S C11S -1.6(12) 3_576 . . . ?
C8S C12S C9S C10S 114(31) . . . 3_576 ?
C10S C12S C9S C10S 1.6(9) . . . 3_576 ?
C8S C12S C9S C11S 114(31) . . . 3_576 ?
C10S C12S C9S C11S 1.3(12) . . . 3_576 ?
C10S C12S C9S C11S -0.3(7) 3_576 . . 3_576 ?
C12S C8S C10S C9S -178.4(10) . . . 3_576 ?
C11S C8S C10S C9S 0.0(9) . . . 3_576 ?
C12S C8S C10S C11S -178.4(7) . . . . ?
C11S C8S C10S C12S 178.4(7) . . . . ?
C12S C8S C10S C12S -1(9) . . . 3_576 ?
C11S C8S C10S C12S 178(100) . . . 3_576 ?
C12S C8S C10S C10S -0.1(8) . . . 3_576 ?
C11S C8S C10S C10S 178.3(10) . . . 3_576 ?
C9S C10S C11S C8S 180.0(8) 3_576 . . . ?
C12S C10S C11S C8S -1.7(7) . . . . ?
C12S C10S C11S C8S -179.7(9) 3_576 . . . ?
C10S C10S C11S C8S -127(33) 3_576 . . . ?
C8S C10S C11S C9S -180.0(8) . . . 3_576 ?
C12S C10S C11S C9S 178.4(9) . . . 3_576 ?
C12S C10S C11S C9S 0.3(6) 3_576 . . 3_576 ?
C10S C10S C11S C9S 53(33) 3_576 . . 3_576 ?
C12S C8S C11S C10S 1.7(7) . . . . ?
C10S C8S C11S C9S 0.0(7) . . . 3_576 ?
C12S C8S C11S C9S 1.7(11) . . . 3_576 ?
C9S C12S C10S C8S 178.6(8) . . . . ?
C10S C12S C10S C8S -179.9(9) 3_576 . . . ?
C9S C12S C10S C9S -12(7) . . . 3_576 ?
C8S C12S C10S C9S 169(7) . . . 3_576 ?
C10S C12S C10S C9S -11(7) 3_576 . . 3_576 ?
C9S C12S C10S C11S -179.7(7) . . . . ?
C8S C12S C10S C11S 1.7(7) . . . . ?
C10S C12S C10S C11S -178.2(11) 3_576 . . . ?
C9S C12S C10S C12S -1.5(9) . . . 3_576 ?
C8S C12S C10S C12S 179.9(9) . . . 3_576 ?
C10S C12S C10S C12S 0.000(1) 3_576 . . 3_576 ?
C9S C12S C10S C10S -1.5(9) . . . 3_576 ?
C8S C12S C10S C10S 179.9(9) . . . 3_576 ?
