#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/99/4319901.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_4319901
loop_
_publ_author_name
'Orde Q. Munro'
'Sibongiseni C. Shabalala'
'Nicola J. Brown'
_publ_section_title
;
 Structural, Computational, and 59Co NMR Studies of Primary and Secondary
 Amine Complexes of Co(III) Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3303
_journal_page_last               3317
_journal_paper_doi               10.1021/ic000976c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C52 H50 Co F6 N6 Sb'
_chemical_formula_sum            'C52 H50 Co F6 N6 Sb'
_chemical_formula_weight         1053.66
_chemical_melting_point          ?
_chemical_name_common            '[Co(TPP)(1-BuNH2)2]SbF6'
_chemical_name_systematic
; 
bis(1-butylamine)(5,10,15,20-mesotetraphenylporphinato)cobalt(III)
hexafluoroantimonate(V) 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2614(9)
_cell_length_b                   12.7546(7)
_cell_length_c                   23.2873(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     4830.0(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_molecular_graphics    'OSCAIL 8 (P. McArdle, 1999)'
_computing_publication_material  'ORTEP32 (L. J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SIEMENS SMART 1000'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46199
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         5.55
_diffrn_standards_decay_%        'No significant decay'
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   None
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate-like rhomb'
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0161P)²+7.7178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4579
_reflns_number_total             5947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000976c_1.cif
_cod_data_source_block           scs2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Not determined' 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 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4319901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.5000 0.0000 0.0000 0.01933(12) Uani 1 2 d S . .
N1 N 0.38542(15) 0.05175(19) -0.00936(10) 0.0217(5) Uani 1 1 d . . .
N2 N 0.51748(14) 0.1004(2) 0.06393(10) 0.0229(5) Uani 1 1 d . . .
N3 N 0.53919(16) 0.1031(2) -0.05736(10) 0.0236(5) Uani 1 1 d . . .
H3A H 0.5946 0.0917 -0.0622 0.028 Uiso 1 1 calc R . .
H3B H 0.5143 0.0867 -0.0917 0.028 Uiso 1 1 calc R . .
CA1 C 0.32685(19) 0.0166(2) -0.04767(12) 0.0231(6) Uani 1 1 d . . .
CA2 C 0.34593(18) 0.1269(2) 0.02342(12) 0.0231(6) Uani 1 1 d . . .
CA3 C 0.4610(2) 0.1692(2) 0.08720(12) 0.0239(6) Uani 1 1 d . . .
CA4 C 0.58904(19) 0.1158(2) 0.09515(12) 0.0243(6) Uani 1 1 d . . .
CB1 C 0.2505(2) 0.0702(2) -0.03863(12) 0.0265(7) Uani 1 1 d . . .
HB1 H 0.2009 0.0599 -0.0595 0.032 Uiso 1 1 calc R . .
CB2 C 0.26204(19) 0.1379(3) 0.00497(12) 0.0269(7) Uani 1 1 d . . .
HB2 H 0.2222 0.1843 0.0206 0.032 Uiso 1 1 calc R . .
CB3 C 0.4980(2) 0.2285(2) 0.13299(12) 0.0314(7) Uani 1 1 d . . .
HB3 H 0.4719 0.2807 0.1556 0.038 Uiso 1 1 calc R . .
CB4 C 0.5763(2) 0.1961(3) 0.13771(13) 0.0308(7) Uani 1 1 d . . .
HB4 H 0.6160 0.2214 0.1642 0.037 Uiso 1 1 calc R . .
CM1 C 0.37990(19) 0.1821(2) 0.06912(12) 0.0238(6) Uani 1 1 d . . .
CM2 C 0.66224(18) 0.0623(2) 0.08845(12) 0.0236(6) Uani 1 1 d . . .
C11 C 0.32710(18) 0.2590(2) 0.10054(12) 0.0248(6) Uani 1 1 d . . .
C12 C 0.3013(2) 0.3511(3) 0.07448(13) 0.0293(7) Uani 1 1 d . . .
H12 H 0.3166 0.3652 0.0359 0.035 Uiso 1 1 calc R . .
C13 C 0.2533(2) 0.4230(3) 0.10429(15) 0.0348(8) Uani 1 1 d . . .
H13 H 0.2366 0.4863 0.0862 0.042 Uiso 1 1 calc R . .
C14 C 0.2298(2) 0.4026(3) 0.16046(15) 0.0347(8) Uani 1 1 d . . .
H14 H 0.1967 0.4515 0.1808 0.042 Uiso 1 1 calc R . .
C15 C 0.2547(2) 0.3104(3) 0.18667(14) 0.0351(8) Uani 1 1 d . . .
H15 H 0.2385 0.2960 0.2251 0.042 Uiso 1 1 calc R . .
C16 C 0.3032(2) 0.2391(3) 0.15720(13) 0.0306(7) Uani 1 1 d . . .
H16 H 0.3204 0.1763 0.1756 0.037 Uiso 1 1 calc R . .
C21 C 0.73218(19) 0.0871(3) 0.12814(12) 0.0260(7) Uani 1 1 d . . .
C22 C 0.7542(2) 0.0180(3) 0.17144(14) 0.0369(8) Uani 1 1 d . . .
H22 H 0.7259 -0.0468 0.1754 0.044 Uiso 1 1 calc R . .
C23 C 0.8177(2) 0.0432(3) 0.20925(15) 0.0430(9) Uani 1 1 d . . .
H23 H 0.8329 -0.0050 0.2385 0.052 Uiso 1 1 calc R . .
C24 C 0.8584(2) 0.1369(3) 0.20462(15) 0.0395(9) Uani 1 1 d . . .
H24 H 0.9008 0.1542 0.2310 0.047 Uiso 1 1 calc R . .
C25 C 0.8375(2) 0.2058(3) 0.16147(16) 0.0386(8) Uani 1 1 d . . .
H25 H 0.8662 0.2703 0.1578 0.046 Uiso 1 1 calc R . .
C26 C 0.7747(2) 0.1815(3) 0.12327(14) 0.0326(8) Uani 1 1 d . . .
H26 H 0.7606 0.2295 0.0937 0.039 Uiso 1 1 calc R . .
C31 C 0.5280(2) 0.2172(3) -0.04818(14) 0.0341(8) Uani 1 1 d . . .
H31A H 0.5593 0.2385 -0.0137 0.041 Uiso 1 1 calc R . .
H31B H 0.4691 0.2314 -0.0407 0.041 Uiso 1 1 calc R . .
C32 C 0.5559(2) 0.2830(3) -0.09873(14) 0.0319(7) Uani 1 1 d . B .
H32A H 0.6149 0.2690 -0.1060 0.038 Uiso 1 1 calc R . .
H32B H 0.5248 0.2613 -0.1333 0.038 Uiso 1 1 calc R . .
C33 C 0.5442(3) 0.3994(3) -0.08974(19) 0.0572(12) Uani 1 1 d U . .
H3C H 0.4872 0.4129 -0.0767 0.069 Uiso 1 1 calc R A 1
H3D H 0.5821 0.4240 -0.0593 0.069 Uiso 1 1 calc R A 1
C34 C 0.5602(5) 0.4602(5) -0.1441(3) 0.063(2) Uani 0.726(10) 1 d PU B 1
H34A H 0.5498 0.5348 -0.1374 0.095 Uiso 0.726(10) 1 calc PR B 1
H34B H 0.5238 0.4347 -0.1746 0.095 Uiso 0.726(10) 1 calc PR B 1
H34C H 0.6176 0.4504 -0.1558 0.095 Uiso 0.726(10) 1 calc PR B 1
C34 C 0.4769(11) 0.4527(12) -0.0658(8) 0.058(5) Uani 0.274(10) 1 d PU B 2
H34A H 0.4896 0.5277 -0.0631 0.086 Uiso 0.274(10) 1 calc PR B 2
H34B H 0.4657 0.4249 -0.0273 0.086 Uiso 0.274(10) 1 calc PR B 2
H34C H 0.4285 0.4428 -0.0902 0.086 Uiso 0.274(10) 1 calc PR B 2
Sb Sb 0.0000 0.45001(2) 0.2500 0.02665(8) Uani 1 2 d S . .
F1 F 0.07824(15) 0.55183(19) 0.23450(10) 0.0570(6) Uani 1 1 d . . .
F2 F 0.03103(17) 0.44601(19) 0.32754(8) 0.0579(7) Uani 1 1 d . . .
F3 F 0.07685(15) 0.34478(18) 0.23499(10) 0.0552(6) 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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
N3 Co N3 180.0(2) 5_655 . ?
N3 Co N2 91.81(10) 5_655 5_655 ?
N3 Co N2 88.19(10) . 5_655 ?
N3 Co N2 88.19(10) 5_655 . ?
N3 Co N2 91.81(10) . . ?
N2 Co N2 180.00(14) 5_655 . ?
N3 Co N1 90.42(10) 5_655 5_655 ?
N3 Co N1 89.58(10) . 5_655 ?
N2 Co N1 90.13(10) 5_655 5_655 ?
N2 Co N1 89.87(10) . 5_655 ?
N3 Co N1 89.58(10) 5_655 . ?
N3 Co N1 90.42(10) . . ?
N2 Co N1 89.87(10) 5_655 . ?
N2 Co N1 90.13(10) . . ?
N1 Co N1 180.00(14) 5_655 . ?
CA1 N1 CA2 105.2(2) . . ?
CA1 N1 Co 127.6(2) . . ?
CA2 N1 Co 127.2(2) . . ?
CA3 N2 CA4 105.2(2) . . ?
CA3 N2 Co 127.5(2) . . ?
CA4 N2 Co 127.3(2) . . ?
C31 N3 Co 121.02(18) . . ?
N1 CA1 CM2 125.9(3) . 5_655 ?
N1 CA1 CB1 110.4(3) . . ?
CM2 CA1 CB1 123.7(3) 5_655 . ?
N1 CA2 CM1 126.1(3) . . ?
N1 CA2 CB2 110.1(3) . . ?
CM1 CA2 CB2 123.8(3) . . ?
N2 CA3 CM1 125.8(3) . . ?
N2 CA3 CB3 110.3(3) . . ?
CM1 CA3 CB3 123.9(3) . . ?
CM2 CA4 N2 126.4(3) . . ?
CM2 CA4 CB4 123.6(3) . . ?
N2 CA4 CB4 110.0(3) . . ?
CB2 CB1 CA1 107.2(3) . . ?
CB1 CB2 CA2 107.2(3) . . ?
CB4 CB3 CA3 107.2(3) . . ?
CB3 CB4 CA4 107.4(3) . . ?
CA2 CM1 CA3 123.2(3) . . ?
CA2 CM1 C11 118.6(3) . . ?
CA3 CM1 C11 118.2(3) . . ?
CA4 CM2 CA1 122.9(3) . 5_655 ?
CA4 CM2 C21 118.7(3) . . ?
CA1 CM2 C21 118.4(3) 5_655 . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 CM1 121.0(3) . . ?
C16 C11 CM1 120.1(3) . . ?
C11 C12 C13 120.7(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 119.6(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C11 120.4(3) . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 CM2 120.6(3) . . ?
C26 C21 CM2 120.6(3) . . ?
C21 C22 C23 120.2(3) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C25 119.6(3) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C21 120.4(3) . . ?
N3 C31 C32 113.3(3) . . ?
C33 C32 C31 113.5(3) . . ?
C34 C33 C34 102.7(8) . . ?
C34 C33 C32 129.0(8) . . ?
C34 C33 C32 111.5(4) . . ?
F1 Sb F1 91.04(16) . 3 ?
F1 Sb F3 178.51(11) . 3 ?
F1 Sb F3 90.45(11) 3 3 ?
F1 Sb F3 90.45(11) . . ?
F1 Sb F3 178.51(11) 3 . ?
F3 Sb F3 88.07(16) 3 . ?
F1 Sb F2 91.25(11) . . ?
F1 Sb F2 90.93(12) 3 . ?
F3 Sb F2 88.87(10) 3 . ?
F3 Sb F2 88.89(11) . . ?
F1 Sb F2 90.93(12) . 3 ?
F1 Sb F2 91.25(11) 3 3 ?
F3 Sb F2 88.89(11) 3 3 ?
F3 Sb F2 88.87(10) . 3 ?
F2 Sb F2 176.89(15) . 3 ?
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
Co N3 1.980(2) 5_655 ?
Co N3 1.980(2) . ?
Co N2 1.984(2) 5_655 ?
Co N2 1.984(2) . ?
Co N1 1.989(2) 5_655 ?
Co N1 1.989(2) . ?
N1 CA1 1.380(4) . ?
N1 CA2 1.384(4) . ?
N2 CA3 1.381(4) . ?
N2 CA4 1.386(4) . ?
N3 C31 1.482(4) . ?
CA1 CM2 1.395(4) 5_655 ?
CA1 CB1 1.434(4) . ?
CA2 CM1 1.390(4) . ?
CA2 CB2 1.437(4) . ?
CA3 CM1 1.394(4) . ?
CA3 CB3 1.439(4) . ?
CA4 CM2 1.381(4) . ?
CA4 CB4 1.439(4) . ?
CB1 CB2 1.346(4) . ?
CB3 CB4 1.344(5) . ?
CM1 C11 1.495(4) . ?
CM2 CA1 1.395(4) 5_655 ?
CM2 C21 1.499(4) . ?
C11 C12 1.387(4) . ?
C11 C16 1.399(4) . ?
C12 C13 1.390(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.386(5) . ?
C21 C22 1.386(4) . ?
C21 C26 1.392(5) . ?
C22 C23 1.396(5) . ?
C23 C24 1.370(5) . ?
C24 C25 1.378(5) . ?
C25 C26 1.390(5) . ?
C31 C32 1.516(4) . ?
C32 C33 1.512(5) . ?
C33 C34 1.404(16) . ?
C33 C34 1.508(7) . ?
Sb F1 1.853(2) . ?
Sb F1 1.853(2) 3 ?
Sb F3 1.867(2) 3 ?
Sb F3 1.867(2) . ?
Sb F2 1.8756(19) . ?
Sb F2 1.8756(19) 3 ?
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
N3 Co N1 CA1 -90.2(2) 5_655 . . . ?
N3 Co N1 CA1 89.8(2) . . . . ?
N2 Co N1 CA1 1.6(2) 5_655 . . . ?
N2 Co N1 CA1 -178.4(2) . . . . ?
N1 Co N1 CA1 -19(13) 5_655 . . . ?
N3 Co N1 CA2 85.9(2) 5_655 . . . ?
N3 Co N1 CA2 -94.1(2) . . . . ?
N2 Co N1 CA2 177.7(2) 5_655 . . . ?
N2 Co N1 CA2 -2.3(2) . . . . ?
N1 Co N1 CA2 157(13) 5_655 . . . ?
N3 Co N2 CA3 -87.3(3) 5_655 . . . ?
N3 Co N2 CA3 92.7(3) . . . . ?
N2 Co N2 CA3 46(100) 5_655 . . . ?
N1 Co N2 CA3 -177.7(2) 5_655 . . . ?
N1 Co N2 CA3 2.3(2) . . . . ?
N3 Co N2 CA4 92.2(3) 5_655 . . . ?
N3 Co N2 CA4 -87.8(3) . . . . ?
N2 Co N2 CA4 -134(100) 5_655 . . . ?
N1 Co N2 CA4 1.7(3) 5_655 . . . ?
N1 Co N2 CA4 -178.3(3) . . . . ?
N3 Co N3 C31 158(100) 5_655 . . . ?
N2 Co N3 C31 149.8(2) 5_655 . . . ?
N2 Co N3 C31 -30.2(2) . . . . ?
N1 Co N3 C31 -120.0(2) 5_655 . . . ?
N1 Co N3 C31 60.0(2) . . . . ?
CA2 N1 CA1 CM2 -177.9(3) . . . 5_655 ?
Co N1 CA1 CM2 -1.2(4) . . . 5_655 ?
CA2 N1 CA1 CB1 0.0(3) . . . . ?
Co N1 CA1 CB1 176.7(2) . . . . ?
CA1 N1 CA2 CM1 177.8(3) . . . . ?
Co N1 CA2 CM1 1.0(4) . . . . ?
CA1 N1 CA2 CB2 0.0(3) . . . . ?
Co N1 CA2 CB2 -176.8(2) . . . . ?
CA4 N2 CA3 CM1 179.5(3) . . . . ?
Co N2 CA3 CM1 -1.0(4) . . . . ?
CA4 N2 CA3 CB3 0.4(3) . . . . ?
Co N2 CA3 CB3 180.0(2) . . . . ?
CA3 N2 CA4 CM2 178.1(3) . . . . ?
Co N2 CA4 CM2 -1.4(4) . . . . ?
CA3 N2 CA4 CB4 -0.6(3) . . . . ?
Co N2 CA4 CB4 179.8(2) . . . . ?
N1 CA1 CB1 CB2 0.0(4) . . . . ?
CM2 CA1 CB1 CB2 178.0(3) 5_655 . . . ?
CA1 CB1 CB2 CA2 0.0(3) . . . . ?
N1 CA2 CB2 CB1 0.0(3) . . . . ?
CM1 CA2 CB2 CB1 -177.8(3) . . . . ?
N2 CA3 CB3 CB4 -0.1(4) . . . . ?
CM1 CA3 CB3 CB4 -179.1(3) . . . . ?
CA3 CB3 CB4 CA4 -0.3(4) . . . . ?
CM2 CA4 CB4 CB3 -178.2(3) . . . . ?
N2 CA4 CB4 CB3 0.6(4) . . . . ?
N1 CA2 CM1 CA3 1.3(5) . . . . ?
CB2 CA2 CM1 CA3 178.8(3) . . . . ?
N1 CA2 CM1 C11 -178.6(3) . . . . ?
CB2 CA2 CM1 C11 -1.2(4) . . . . ?
N2 CA3 CM1 CA2 -1.3(5) . . . . ?
CB3 CA3 CM1 CA2 177.6(3) . . . . ?
N2 CA3 CM1 C11 178.6(3) . . . . ?
CB3 CA3 CM1 C11 -2.5(4) . . . . ?
N2 CA4 CM2 CA1 0.2(5) . . . 5_655 ?
CB4 CA4 CM2 CA1 178.8(3) . . . 5_655 ?
N2 CA4 CM2 C21 -177.4(3) . . . . ?
CB4 CA4 CM2 C21 1.1(5) . . . . ?
CA2 CM1 C11 C12 -68.7(4) . . . . ?
CA3 CM1 C11 C12 111.3(3) . . . . ?
CA2 CM1 C11 C16 111.6(3) . . . . ?
CA3 CM1 C11 C16 -68.4(4) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
CM1 C11 C12 C13 -179.0(3) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
CM1 C11 C16 C15 179.6(3) . . . . ?
CA4 CM2 C21 C22 106.2(4) . . . . ?
CA1 CM2 C21 C22 -71.6(4) 5_655 . . . ?
CA4 CM2 C21 C26 -71.9(4) . . . . ?
CA1 CM2 C21 C26 110.3(3) 5_655 . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
CM2 C21 C22 C23 -178.0(3) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
CM2 C21 C26 C25 177.7(3) . . . . ?
Co N3 C31 C32 -175.5(2) . . . . ?
N3 C31 C32 C33 179.7(3) . . . . ?
C31 C32 C33 C34 -42.6(12) . . . . ?
C31 C32 C33 C34 -171.1(4) . . . . ?
