#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:51:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239941.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_7239941
loop_
_publ_author_name
'Guergueb, Mouhieddinne'
'Nasri, Soumaya'
'Brahmi, Jihed'
'Loiseau, Frédérique'
'Molton, Florian'
'Roisnel, Thierry'
'Guerineau, Vincent'
'Turowska-Tyrk, Ilona'
'Aouadi, Kaïss'
'Nasri, Habib'
_publ_section_title
;
 Effect of the coordination of π-acceptor 4-cyanopyridine ligand on the
 structural and electronic properties of meso-tetra(para-methoxy) and
 meso-tetra(para-chlorophenyl) porphyrin cobalt(ii) coordination
 compounds. Application in the catalytic degradation of methylene blue dye
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              6900
_journal_page_last               6918
_journal_paper_doi               10.1039/C9RA08504A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C55 H41 Cl3 Co N6 O4'
_chemical_formula_weight         1015.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-31 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.378(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.676(4)
_cell_length_b                   13.4126(15)
_cell_length_c                   19.944(2)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5471
_cell_measurement_theta_min      2.5466
_cell_volume                     9544.6(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39202
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.038
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0683
_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)+(0.0791P)²+50.8704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7380
_reflns_number_total             9176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra08504a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7239940--7239941.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239941
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
Co Co 0.61039(2) 0.51095(3) 0.70824(2) 0.02439(15) Uani 1 1 d . . . . .
N5 N 0.65929(8) 0.5631(2) 0.78725(14) 0.0262(6) Uani 1 1 d . . . . .
C49 C 0.69418(11) 0.5366(3) 0.78473(19) 0.0350(8) Uani 1 1 d . . . . .
H49 H 0.697422 0.498573 0.746363 0.042 Uiso 1 1 calc R U . . .
C50 C 0.72543(11) 0.5613(3) 0.83434(19) 0.0356(8) Uani 1 1 d . . . . .
H50 H 0.749631 0.540596 0.830459 0.043 Uiso 1 1 calc R U . . .
C51 C 0.72091(10) 0.6172(3) 0.89034(18) 0.0308(8) Uani 1 1 d . . . . .
C52 C 0.68542(11) 0.6467(3) 0.89401(19) 0.0364(9) Uani 1 1 d . . . . .
H52 H 0.681503 0.685426 0.931585 0.044 Uiso 1 1 calc R U . . .
C53 C 0.65552(11) 0.6178(3) 0.84100(19) 0.0336(8) Uani 1 1 d . . . . .
H53 H 0.631031 0.638297 0.843225 0.040 Uiso 1 1 calc R U . . .
C54 C 0.75346(12) 0.6425(3) 0.9442(2) 0.0421(10) Uani 1 1 d . . . . .
N6 N 0.77944(12) 0.6623(3) 0.9857(2) 0.0611(11) Uani 1 1 d . . . . .
N1 N 0.61095(8) 0.6250(2) 0.64494(13) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.57516(8) 0.5838(2) 0.75199(13) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.60282(9) 0.3900(2) 0.76065(14) 0.0277(6) Uani 1 1 d . . . . .
N4 N 0.64191(9) 0.4332(2) 0.65809(13) 0.0283(6) Uani 1 1 d . . . . .
C1 C 0.63155(10) 0.6346(2) 0.59552(16) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.62494(10) 0.7309(3) 0.56274(17) 0.0291(8) Uani 1 1 d . . . . .
H2 H 0.636061 0.755678 0.527541 0.035 Uiso 1 1 calc R U . . .
C3 C 0.60022(10) 0.7788(3) 0.59114(17) 0.0284(7) Uani 1 1 d . . . . .
H3 H 0.590091 0.843333 0.579095 0.034 Uiso 1 1 calc R U . . .
C4 C 0.59187(10) 0.7143(2) 0.64338(16) 0.0260(7) Uani 1 1 d . . . . .
C5 C 0.56976(10) 0.7427(2) 0.68790(17) 0.0265(7) Uani 1 1 d . . . . .
C6 C 0.56375(10) 0.6822(2) 0.74101(17) 0.0262(7) Uani 1 1 d . . . . .
C7 C 0.54265(10) 0.7127(3) 0.79011(17) 0.0288(7) Uani 1 1 d . . . . .
H7 H 0.532507 0.777027 0.793946 0.035 Uiso 1 1 calc R U . . .
C8 C 0.53999(10) 0.6328(3) 0.82954(18) 0.0287(7) Uani 1 1 d . . . . .
H8 H 0.527714 0.629812 0.866541 0.034 Uiso 1 1 calc R U . . .
C9 C 0.55946(10) 0.5525(3) 0.80456(16) 0.0259(7) Uani 1 1 d . . . . .
C10 C 0.56054(10) 0.4548(3) 0.82991(16) 0.0272(7) Uani 1 1 d . . . . .
C11 C 0.58097(11) 0.3796(3) 0.80791(17) 0.0309(8) Uani 1 1 d . . . . .
C12 C 0.58259(13) 0.2783(3) 0.8334(2) 0.0417(10) Uani 1 1 d . . . . .
H12 H 0.569581 0.252301 0.865585 0.050 Uiso 1 1 calc R U . . .
C13 C 0.60601(13) 0.2283(3) 0.8029(2) 0.0428(10) Uani 1 1 d . . . . .
H13 H 0.613080 0.160359 0.810269 0.051 Uiso 1 1 calc R U . . .
C14 C 0.61844(11) 0.2963(3) 0.75722(18) 0.0328(8) Uani 1 1 d . . . . .
C15 C 0.64272(12) 0.2701(3) 0.71642(18) 0.0338(8) Uani 1 1 d . . . . .
C16 C 0.65301(11) 0.3349(3) 0.66921(17) 0.0319(8) Uani 1 1 d . . . . .
C17 C 0.67649(13) 0.3066(3) 0.6243(2) 0.0410(10) Uani 1 1 d . . . . .
H17 H 0.687362 0.242868 0.621595 0.049 Uiso 1 1 calc R U . . .
C18 C 0.68021(13) 0.3873(3) 0.5869(2) 0.0410(10) Uani 1 1 d . . . . .
H18 H 0.694397 0.391449 0.552683 0.049 Uiso 1 1 calc R U . . .
C19 C 0.65877(11) 0.4667(3) 0.60784(17) 0.0302(8) Uani 1 1 d . . . . .
C20 C 0.65530(10) 0.5623(3) 0.57854(16) 0.0282(7) Uani 1 1 d . . . . .
C21 C 0.54991(11) 0.8414(3) 0.67618(19) 0.0322(8) Uani 1 1 d . . . . .
C22 C 0.56147(16) 0.9231(3) 0.7188(3) 0.0598(8) Uani 1 1 d . U . . .
H22 H 0.582510 0.916748 0.756638 0.072 Uiso 1 1 calc R U . . .
C23 C 0.54300(17) 1.0128(3) 0.7072(3) 0.0619(8) Uani 1 1 d . U . . .
H23 H 0.550831 1.067372 0.737439 0.074 Uiso 1 1 calc R U . . .
C24 C 0.51310(18) 1.0231(3) 0.6515(4) 0.084(2) Uani 1 1 d . . . . .
C25 C 0.49994(16) 0.9419(3) 0.6067(3) 0.0608(8) Uani 1 1 d . U . . .
H25 H 0.479167 0.948687 0.568434 0.073 Uiso 1 1 calc R U . . .
C26 C 0.51895(15) 0.8522(3) 0.6216(3) 0.0569(8) Uani 1 1 d . U . . .
H26 H 0.510406 0.795930 0.593401 0.068 Uiso 1 1 calc R U . . .
O1A O 0.4924(3) 1.1122(6) 0.6262(4) 0.0548(17) Uani 0.593(7) 1 d . . P A 1
C27A C 0.4658(3) 1.1266(6) 0.5627(5) 0.0618(19) Uani 0.593(7) 1 d . . P A 1
H27A H 0.456477 1.195315 0.560109 0.093 Uiso 0.593(7) 1 calc R U P A 1
H27B H 0.477713 1.114045 0.524333 0.093 Uiso 0.593(7) 1 calc R U P A 1
H27C H 0.444801 1.080330 0.559904 0.093 Uiso 0.593(7) 1 calc R U P A 1
O1B O 0.4988(5) 1.1185(10) 0.6579(6) 0.0548(17) Uani 0.407(7) 1 d . . P A 2
C27B C 0.5149(4) 1.1996(8) 0.6999(7) 0.0618(19) Uani 0.407(7) 1 d . . P A 2
H27D H 0.497537 1.256139 0.692186 0.093 Uiso 0.407(7) 1 calc R U P A 2
H27E H 0.520017 1.179753 0.748466 0.093 Uiso 0.407(7) 1 calc R U P A 2
H27F H 0.538437 1.219050 0.688080 0.093 Uiso 0.407(7) 1 calc R U P A 2
C28A C 0.53614(10) 0.4294(3) 0.87811(17) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
C29A C 0.5476(3) 0.3983(6) 0.9450(5) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
H29A H 0.573749 0.394273 0.964301 0.036 Uiso 0.501(5) 1 calc R U P B 1
C30A C 0.5237(3) 0.3725(6) 0.9865(5) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
H30A H 0.533688 0.353479 1.033023 0.036 Uiso 0.501(5) 1 calc R U P B 1
C31A C 0.48847(10) 0.3739(3) 0.96297(17) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
C32A C 0.4708(2) 0.4199(6) 0.8987(3) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
H32A H 0.444591 0.431504 0.885455 0.036 Uiso 0.501(5) 1 calc R U P B 1
C33A C 0.4953(2) 0.4463(6) 0.8569(4) 0.0300(4) Uani 0.501(5) 1 d . . P B 1
H33A H 0.485153 0.476149 0.813396 0.036 Uiso 0.501(5) 1 calc R U P B 1
O2A O 0.46740(8) 0.3454(2) 1.00805(13) 0.0421(7) Uani 0.501(5) 1 d . . P B 1
C34A C 0.4241(4) 0.3639(11) 0.9855(8) 0.054(3) Uani 0.501(5) 1 d . . P B 1
H34A H 0.412220 0.340492 1.021834 0.081 Uiso 0.501(5) 1 calc R U P B 1
H34B H 0.419348 0.435327 0.977873 0.081 Uiso 0.501(5) 1 calc R U P B 1
H34C H 0.413796 0.327382 0.942799 0.081 Uiso 0.501(5) 1 calc R U P B 1
C28B C 0.53614(10) 0.4294(3) 0.87811(17) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
C29B C 0.5513(3) 0.4257(6) 0.9495(5) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
H29B H 0.576889 0.441998 0.968237 0.036 Uiso 0.499(5) 1 calc R U P B 2
C30B C 0.5283(3) 0.3981(6) 0.9915(5) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
H30B H 0.538200 0.394497 1.039834 0.036 Uiso 0.499(5) 1 calc R U P B 2
C31B C 0.48847(10) 0.3739(3) 0.96297(17) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
C32B C 0.4776(2) 0.3665(6) 0.8915(4) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
H32B H 0.453366 0.341784 0.870611 0.036 Uiso 0.499(5) 1 calc R U P B 2
C33B C 0.5018(2) 0.3950(6) 0.8499(4) 0.0300(4) Uani 0.499(5) 1 d . . P B 2
H33B H 0.493688 0.389899 0.801199 0.036 Uiso 0.499(5) 1 calc R U P B 2
O2B O 0.46740(8) 0.3454(2) 1.00805(13) 0.0421(7) Uani 0.499(5) 1 d . . P B 2
C34B C 0.4322(4) 0.3159(11) 0.9806(8) 0.054(3) Uani 0.499(5) 1 d . . P B 2
H34D H 0.419924 0.297366 1.017591 0.081 Uiso 0.499(5) 1 calc R U P B 2
H34E H 0.418266 0.370459 0.953533 0.081 Uiso 0.499(5) 1 calc R U P B 2
H34F H 0.432557 0.258154 0.950630 0.081 Uiso 0.499(5) 1 calc R U P B 2
C35 C 0.65873(12) 0.1662(3) 0.72324(18) 0.0343(8) Uani 1 1 d . . . . .
C36 C 0.69250(15) 0.1461(3) 0.7647(3) 0.0584(9) Uani 1 1 d . U . . .
H36 H 0.707028 0.199508 0.788300 0.070 Uiso 1 1 calc R U . . .
C37 C 0.70680(15) 0.0495(3) 0.7741(3) 0.0596(9) Uani 1 1 d . U . . .
H37 H 0.730531 0.037868 0.804379 0.072 Uiso 1 1 calc R U . . .
C38 C 0.68679(12) -0.0287(3) 0.7400(2) 0.0403(9) Uani 1 1 d . . . . .
C39 C 0.65271(16) -0.0107(4) 0.7003(3) 0.0636(9) Uani 1 1 d . U . . .
H39 H 0.637946 -0.064657 0.678012 0.076 Uiso 1 1 calc R U . . .
C40 C 0.63862(16) 0.0854(3) 0.6913(3) 0.0631(9) Uani 1 1 d . U . . .
H40 H 0.614460 0.096072 0.662300 0.076 Uiso 1 1 calc R U . . .
O3A O 0.69858(11) -0.1258(2) 0.7468(2) 0.0683(10) Uani 0.8 1 d D . P C 1
C41A C 0.73204(18) -0.1513(5) 0.7905(4) 0.073(2) Uani 0.8 1 d D . P C 1
H41A H 0.735743 -0.223509 0.788597 0.110 Uiso 0.8 1 calc R U P C 1
H41B H 0.752575 -0.116779 0.776268 0.110 Uiso 0.8 1 calc R U P C 1
H41C H 0.731674 -0.131769 0.837652 0.110 Uiso 0.8 1 calc R U P C 1
O3B O 0.69858(11) -0.1258(2) 0.7468(2) 0.0683(10) Uani 0.2 1 d D . P C 2
C41B C 0.6783(6) -0.2126(12) 0.7438(16) 0.073(2) Uani 0.2 1 d D . P C 2
H41D H 0.695389 -0.269785 0.750860 0.110 Uiso 0.2 1 calc R U P C 2
H41E H 0.664071 -0.211935 0.779792 0.110 Uiso 0.2 1 calc R U P C 2
H41F H 0.660894 -0.218048 0.698506 0.110 Uiso 0.2 1 calc R U P C 2
C42 C 0.67871(10) 0.5872(3) 0.52885(17) 0.0278(7) Uani 1 1 d . . . . .
C43 C 0.71741(11) 0.5876(3) 0.5508(2) 0.0402(9) Uani 1 1 d . . . . .
H43 H 0.728480 0.570871 0.597313 0.048 Uiso 1 1 calc R U . . .
C44 C 0.74066(11) 0.6115(3) 0.5070(2) 0.0403(9) Uani 1 1 d . . . . .
H44 H 0.767115 0.610241 0.523548 0.048 Uiso 1 1 calc R U . . .
C45 C 0.72513(11) 0.6371(3) 0.4394(2) 0.0343(8) Uani 1 1 d . . . . .
C46 C 0.68644(11) 0.6366(3) 0.41616(19) 0.0341(8) Uani 1 1 d . . . . .
H46 H 0.675459 0.653853 0.369665 0.041 Uiso 1 1 calc R U . . .
C47 C 0.66361(10) 0.6112(3) 0.46007(18) 0.0309(8) Uani 1 1 d . . . . .
H47 H 0.637190 0.610176 0.442932 0.037 Uiso 1 1 calc R U . . .
O4 O 0.74488(8) 0.6627(2) 0.39167(16) 0.0464(7) Uani 1 1 d . . . . .
C48 C 0.78501(13) 0.6583(4) 0.4142(3) 0.0590(13) Uani 1 1 d . . . . .
H48A H 0.796331 0.678005 0.376269 0.088 Uiso 1 1 calc R U . . .
H48B H 0.793396 0.703871 0.453177 0.088 Uiso 1 1 calc R U . . .
H48C H 0.792680 0.590153 0.428617 0.088 Uiso 1 1 calc R U . . .
C55A C 0.86037(16) 0.5681(4) 0.0479(2) 0.0646(14) Uani 0.4 1 d . . P D 1
H55A H 0.835280 0.600101 0.043356 0.078 Uiso 0.4 1 calc R U P D 1
Cl1A Cl 0.89210(6) 0.65041(13) 0.09689(10) 0.0962(6) Uani 0.4 1 d . . P D 1
Cl2A Cl 0.86566(13) 0.5554(3) -0.03477(17) 0.0769(11) Uani 0.4 1 d . . P D 1
Cl3A Cl 0.85527(14) 0.4464(3) 0.0773(2) 0.0824(11) Uani 0.4 1 d . . P D 1
C55B C 0.86037(16) 0.5681(4) 0.0479(2) 0.0646(14) Uani 0.6 1 d D . P E 2
H55B H 0.841182 0.602401 0.011388 0.078 Uiso 0.6 1 calc R U P E 2
Cl1B Cl 0.89210(6) 0.65041(13) 0.09689(10) 0.0962(6) Uani 0.6 1 d . . P E 2
Cl2B Cl 0.84103(10) 0.5100(4) 0.10876(19) 0.1221(15) Uani 0.6 1 d D . P E 2
Cl3B Cl 0.8848(2) 0.4773(6) 0.0149(4) 0.252(4) Uani 0.6 1 d . . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Co N3 89.21(12) . . ?
N2 Co N1 90.21(12) . . ?
N3 Co N1 171.05(12) . . ?
N2 Co N4 174.92(12) . . ?
N3 Co N4 90.28(12) . . ?
N1 Co N4 89.51(12) . . ?
N2 Co N5 91.96(11) . . ?
N3 Co N5 94.17(11) . . ?
N1 Co N5 94.77(11) . . ?
N4 Co N5 93.11(11) . . ?
C53 N5 C49 117.0(3) . . ?
C53 N5 Co 122.0(2) . . ?
C49 N5 Co 120.9(2) . . ?
N5 C49 C50 123.7(3) . . ?
N5 C49 H49 118.1 . . ?
C50 C49 H49 118.1 . . ?
C49 C50 C51 118.4(4) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 C54 121.3(3) . . ?
C50 C51 C54 119.5(4) . . ?
C51 C52 C53 117.9(3) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
N5 C53 C52 123.7(4) . . ?
N5 C53 H53 118.2 . . ?
C52 C53 H53 118.2 . . ?
N6 C54 C51 178.7(5) . . ?
C1 N1 C4 105.2(3) . . ?
C1 N1 Co 127.8(2) . . ?
C4 N1 Co 127.0(2) . . ?
C9 N2 C6 104.3(3) . . ?
C9 N2 Co 128.2(2) . . ?
C6 N2 Co 127.2(2) . . ?
C11 N3 C14 104.7(3) . . ?
C11 N3 Co 128.1(2) . . ?
C14 N3 Co 127.2(2) . . ?
C19 N4 C16 105.3(3) . . ?
C19 N4 Co 127.6(2) . . ?
C16 N4 Co 127.1(2) . . ?
N1 C1 C20 125.8(3) . . ?
N1 C1 C2 110.2(3) . . ?
C20 C1 C2 124.1(3) . . ?
C3 C2 C1 107.3(3) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.2(3) . . ?
N1 C4 C3 110.2(3) . . ?
C5 C4 C3 123.4(3) . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 C21 118.5(3) . . ?
C6 C5 C21 118.4(3) . . ?
N2 C6 C5 125.4(3) . . ?
N2 C6 C7 110.6(3) . . ?
C5 C6 C7 123.8(3) . . ?
C8 C7 C6 107.1(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.5(3) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C10 125.4(3) . . ?
N2 C9 C8 111.4(3) . . ?
C10 C9 C8 123.2(3) . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 C28B 119.0(3) . . ?
C9 C10 C28B 118.3(3) . . ?
C11 C10 C28A 119.0(3) . . ?
C9 C10 C28A 118.3(3) . . ?
N3 C11 C10 125.8(3) . . ?
N3 C11 C12 110.6(3) . . ?
C10 C11 C12 123.5(3) . . ?
C13 C12 C11 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 107.5(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
C15 C14 N3 126.0(3) . . ?
C15 C14 C13 123.7(3) . . ?
N3 C14 C13 110.3(3) . . ?
C14 C15 C16 123.4(3) . . ?
C14 C15 C35 118.2(3) . . ?
C16 C15 C35 118.5(3) . . ?
N4 C16 C15 125.9(3) . . ?
N4 C16 C17 110.5(3) . . ?
C15 C16 C17 123.5(3) . . ?
C18 C17 C16 106.7(3) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 C19 107.6(3) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 126.3(3) . . ?
N4 C19 C18 109.9(3) . . ?
C20 C19 C18 123.9(3) . . ?
C1 C20 C19 122.4(3) . . ?
C1 C20 C42 119.5(3) . . ?
C19 C20 C42 118.1(3) . . ?
C26 C21 C22 118.4(4) . . ?
C26 C21 C5 119.5(3) . . ?
C22 C21 C5 122.0(4) . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 O1B 105.3(8) . . ?
C23 C24 C25 121.5(5) . . ?
O1B C24 C25 132.7(8) . . ?
C23 C24 O1A 128.5(6) . . ?
C25 C24 O1A 109.9(7) . . ?
C26 C25 C24 116.7(5) . . ?
C26 C25 H25 121.7 . . ?
C24 C25 H25 121.7 . . ?
C21 C26 C25 122.5(5) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C27A O1A C24 128.4(7) . . ?
O1A C27A H27A 109.5 . . ?
O1A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
O1A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24 O1B C27B 129.9(12) . . ?
O1B C27B H27D 109.5 . . ?
O1B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O1B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29A C28A C33A 112.8(6) . . ?
C29A C28A C10 127.1(5) . . ?
C33A C28A C10 119.9(4) . . ?
C28A C29A C30A 124.6(8) . . ?
C28A C29A H29A 117.7 . . ?
C30A C29A H29A 117.7 . . ?
C31A C30A C29A 120.5(8) . . ?
C31A C30A H30A 119.8 . . ?
C29A C30A H30A 119.8 . . ?
C30A C31A O2A 115.7(5) . . ?
C30A C31A C32A 123.2(6) . . ?
O2A C31A C32A 120.0(4) . . ?
C33A C32A C31A 114.9(6) . . ?
C33A C32A H32A 122.5 . . ?
C31A C32A H32A 122.5 . . ?
C32A C33A C28A 122.4(6) . . ?
C32A C33A H33A 118.8 . . ?
C28A C33A H33A 118.8 . . ?
C31A O2A C34A 117.1(6) . . ?
O2A C34A H34A 109.5 . . ?
O2A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
O2A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33B C28B C29B 121.9(5) . . ?
C33B C28B C10 117.0(4) . . ?
C29B C28B C10 120.2(5) . . ?
C30B C29B C28B 118.2(7) . . ?
C30B C29B H29B 120.9 . . ?
C28B C29B H29B 120.9 . . ?
C29B C30B C31B 121.3(7) . . ?
C29B C30B H30B 119.3 . . ?
C31B C30B H30B 119.3 . . ?
O2B C31B C32B 125.5(4) . . ?
O2B C31B C30B 117.9(5) . . ?
C32B C31B C30B 115.7(5) . . ?
C31B C32B C33B 121.1(6) . . ?
C31B C32B H32B 119.4 . . ?
C33B C32B H32B 119.4 . . ?
C28B C33B C32B 120.6(6) . . ?
C28B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C34B O2B C31B 116.9(7) . . ?
O2B C34B H34D 109.5 . . ?
O2B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
O2B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 C40 116.3(4) . . ?
C36 C35 C15 121.6(4) . . ?
C40 C35 C15 121.9(4) . . ?
C35 C36 C37 122.1(4) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 O3B 117.5(4) . . ?
C37 C38 O3B 124.0(4) . . ?
C39 C38 O3A 117.5(4) . . ?
C37 C38 O3A 124.0(4) . . ?
C38 C39 C40 120.9(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 121.8(5) . . ?
C35 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C38 O3A C41A 121.0(5) . . ?
O3A C41A H41A 109.5 . . ?
O3A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
O3A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C38 O3B C41B 130.2(12) . . ?
O3B C41B H41D 109.5 . . ?
O3B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
O3B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C43 C42 C47 117.0(3) . . ?
C43 C42 C20 119.8(3) . . ?
C47 C42 C20 123.2(3) . . ?
C42 C43 C44 122.3(4) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
O4 C45 C44 125.3(4) . . ?
O4 C45 C46 115.8(4) . . ?
C44 C45 C46 119.0(3) . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C42 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
C45 O4 C48 116.2(4) . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl2A C55A Cl1A 113.3(3) . . ?
Cl2A C55A Cl3A 105.8(4) . . ?
Cl1A C55A Cl3A 120.9(3) . . ?
Cl2A C55A H55A 105.2 . . ?
Cl1A C55A H55A 105.2 . . ?
Cl3A C55A H55A 105.2 . . ?
Cl2B C55B Cl3B 106.4(5) . . ?
Cl2B C55B Cl1B 102.9(3) . . ?
Cl3B C55B Cl1B 108.9(4) . . ?
Cl2B C55B H55B 112.7 . . ?
Cl3B C55B H55B 112.7 . . ?
Cl1B C55B H55B 112.7 . . ?
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 N2 1.977(3) . ?
Co N3 1.984(3) . ?
Co N1 1.987(3) . ?
Co N4 1.990(3) . ?
Co N5 2.209(3) . ?
N5 C53 1.332(4) . ?
N5 C49 1.340(5) . ?
C49 C50 1.370(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(5) . ?
C51 C54 1.449(5) . ?
C52 C53 1.390(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 N6 1.139(5) . ?
N1 C1 1.380(4) . ?
N1 C4 1.383(4) . ?
N2 C9 1.373(4) . ?
N2 C6 1.387(4) . ?
N3 C11 1.378(5) . ?
N3 C14 1.389(4) . ?
N4 C19 1.369(4) . ?
N4 C16 1.383(4) . ?
C1 C20 1.396(5) . ?
C1 C2 1.442(5) . ?
C2 C3 1.339(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.441(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C5 C6 1.391(5) . ?
C5 C21 1.502(5) . ?
C6 C7 1.441(5) . ?
C7 C8 1.346(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.442(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C10 C11 1.386(5) . ?
C10 C28B 1.496(5) . ?
C10 C28A 1.496(5) . ?
C11 C12 1.447(5) . ?
C12 C13 1.341(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.436(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C15 C16 1.396(5) . ?
C15 C35 1.507(5) . ?
C16 C17 1.430(5) . ?
C17 C18 1.340(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.442(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(5) . ?
C20 C42 1.491(5) . ?
C21 C26 1.386(7) . ?
C21 C22 1.392(6) . ?
C22 C23 1.373(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(9) . ?
C23 H23 0.9500 . ?
C24 O1B 1.400(14) . ?
C24 C25 1.420(9) . ?
C24 O1A 1.444(10) . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1A C27A 1.422(12) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
O1B C27B 1.417(17) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28A C29A 1.368(10) . ?
C28A C33A 1.478(8) . ?
C29A C30A 1.382(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.268(10) . ?
C30A H30A 0.9500 . ?
C31A O2A 1.369(4) . ?
C31A C32A 1.434(8) . ?
C32A C33A 1.403(10) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
O2A C34A 1.565(13) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C28B C33B 1.338(8) . ?
C28B C29B 1.406(10) . ?
C29B C30B 1.369(13) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.477(10) . ?
C30B H30B 0.9500 . ?
C31B O2B 1.369(4) . ?
C31B C32B 1.392(8) . ?
C32B C33B 1.400(10) . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
O2B C34B 1.341(15) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.348(6) . ?
C35 C40 1.381(6) . ?
C36 C37 1.395(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.337(7) . ?
C38 O3B 1.369(5) . ?
C38 O3A 1.369(5) . ?
C39 C40 1.385(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O3A C41A 1.373(6) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
O3B C41B 1.376(8) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42 C43 1.385(5) . ?
C42 C47 1.393(5) . ?
C43 C44 1.392(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9500 . ?
C45 O4 1.367(5) . ?
C45 C46 1.387(6) . ?
C46 C47 1.387(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
O4 C48 1.437(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C55A Cl2A 1.713(5) . ?
C55A Cl1A 1.732(6) . ?
C55A Cl3A 1.759(6) . ?
C55A H55A 1.0000 . ?
C55B Cl2B 1.727(4) . ?
C55B Cl3B 1.731(7) . ?
C55B Cl1B 1.732(6) . ?
C55B H55B 1.0000 . ?
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
C53 N5 C49 C50 1.1(5) . . . . ?
Co N5 C49 C50 -175.8(3) . . . . ?
N5 C49 C50 C51 -0.3(6) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C49 C50 C51 C54 178.7(4) . . . . ?
C50 C51 C52 C53 0.5(6) . . . . ?
C54 C51 C52 C53 -178.7(4) . . . . ?
C49 N5 C53 C52 -1.1(6) . . . . ?
Co N5 C53 C52 175.7(3) . . . . ?
C51 C52 C53 N5 0.3(6) . . . . ?
C4 N1 C1 C20 -179.9(3) . . . . ?
Co N1 C1 C20 2.8(5) . . . . ?
C4 N1 C1 C2 -0.3(4) . . . . ?
Co N1 C1 C2 -177.6(2) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
C20 C1 C2 C3 178.8(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C1 N1 C4 C5 -174.6(3) . . . . ?
Co N1 C4 C5 2.8(5) . . . . ?
C1 N1 C4 C3 1.3(4) . . . . ?
Co N1 C4 C3 178.6(2) . . . . ?
C2 C3 C4 N1 -1.9(4) . . . . ?
C2 C3 C4 C5 174.1(3) . . . . ?
N1 C4 C5 C6 -0.5(5) . . . . ?
C3 C4 C5 C6 -175.8(3) . . . . ?
N1 C4 C5 C21 -177.5(3) . . . . ?
C3 C4 C5 C21 7.2(5) . . . . ?
C9 N2 C6 C5 -173.4(3) . . . . ?
Co N2 C6 C5 12.4(5) . . . . ?
C9 N2 C6 C7 3.3(4) . . . . ?
Co N2 C6 C7 -170.9(2) . . . . ?
C4 C5 C6 N2 -7.4(5) . . . . ?
C21 C5 C6 N2 169.6(3) . . . . ?
C4 C5 C6 C7 176.4(3) . . . . ?
C21 C5 C6 C7 -6.6(5) . . . . ?
N2 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C8 174.7(3) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 N2 C9 C10 174.3(3) . . . . ?
Co N2 C9 C10 -11.6(5) . . . . ?
C6 N2 C9 C8 -3.4(4) . . . . ?
Co N2 C9 C8 170.7(2) . . . . ?
C7 C8 C9 N2 2.3(4) . . . . ?
C7 C8 C9 C10 -175.5(3) . . . . ?
N2 C9 C10 C11 6.0(5) . . . . ?
C8 C9 C10 C11 -176.6(3) . . . . ?
N2 C9 C10 C28B -168.8(3) . . . . ?
C8 C9 C10 C28B 8.6(5) . . . . ?
N2 C9 C10 C28A -168.8(3) . . . . ?
C8 C9 C10 C28A 8.6(5) . . . . ?
C14 N3 C11 C10 178.1(3) . . . . ?
Co N3 C11 C10 -2.2(5) . . . . ?
C14 N3 C11 C12 -0.8(4) . . . . ?
Co N3 C11 C12 178.9(3) . . . . ?
C9 C10 C11 N3 1.1(6) . . . . ?
C28B C10 C11 N3 175.9(3) . . . . ?
C28A C10 C11 N3 175.9(3) . . . . ?
C9 C10 C11 C12 179.8(4) . . . . ?
C28B C10 C11 C12 -5.4(5) . . . . ?
C28A C10 C11 C12 -5.4(5) . . . . ?
N3 C11 C12 C13 1.4(5) . . . . ?
C10 C11 C12 C13 -177.5(4) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C11 N3 C14 C15 -179.8(4) . . . . ?
Co N3 C14 C15 0.6(6) . . . . ?
C11 N3 C14 C13 -0.1(4) . . . . ?
Co N3 C14 C13 -179.8(3) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C12 C13 C14 N3 1.0(5) . . . . ?
N3 C14 C15 C16 -4.2(6) . . . . ?
C13 C14 C15 C16 176.2(4) . . . . ?
N3 C14 C15 C35 176.1(3) . . . . ?
C13 C14 C15 C35 -3.6(6) . . . . ?
C19 N4 C16 C15 179.9(4) . . . . ?
Co N4 C16 C15 2.8(5) . . . . ?
C19 N4 C16 C17 -1.1(4) . . . . ?
Co N4 C16 C17 -178.1(3) . . . . ?
C14 C15 C16 N4 2.4(6) . . . . ?
C35 C15 C16 N4 -177.8(3) . . . . ?
C14 C15 C16 C17 -176.5(4) . . . . ?
C35 C15 C16 C17 3.3(6) . . . . ?
N4 C16 C17 C18 1.0(5) . . . . ?
C15 C16 C17 C18 180.0(4) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C16 N4 C19 C20 178.9(3) . . . . ?
Co N4 C19 C20 -4.0(5) . . . . ?
C16 N4 C19 C18 0.8(4) . . . . ?
Co N4 C19 C18 177.9(3) . . . . ?
C17 C18 C19 N4 -0.3(5) . . . . ?
C17 C18 C19 C20 -178.4(4) . . . . ?
N1 C1 C20 C19 4.6(5) . . . . ?
C2 C1 C20 C19 -174.9(3) . . . . ?
N1 C1 C20 C42 -173.9(3) . . . . ?
C2 C1 C20 C42 6.6(5) . . . . ?
N4 C19 C20 C1 -4.0(6) . . . . ?
C18 C19 C20 C1 173.9(4) . . . . ?
N4 C19 C20 C42 174.5(3) . . . . ?
C18 C19 C20 C42 -7.6(5) . . . . ?
C4 C5 C21 C26 73.7(5) . . . . ?
C6 C5 C21 C26 -103.4(4) . . . . ?
C4 C5 C21 C22 -106.7(4) . . . . ?
C6 C5 C21 C22 76.1(5) . . . . ?
C26 C21 C22 C23 -0.5(7) . . . . ?
C5 C21 C22 C23 179.9(4) . . . . ?
C21 C22 C23 C24 -1.6(8) . . . . ?
C22 C23 C24 O1B 174.9(8) . . . . ?
C22 C23 C24 C25 2.1(8) . . . . ?
C22 C23 C24 O1A -173.2(7) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
O1B C24 C25 C26 -171.0(10) . . . . ?
O1A C24 C25 C26 175.6(6) . . . . ?
C22 C21 C26 C25 2.3(7) . . . . ?
C5 C21 C26 C25 -178.2(4) . . . . ?
C24 C25 C26 C21 -1.7(8) . . . . ?
C23 C24 O1A C27A 168.5(9) . . . . ?
C25 C24 O1A C27A -7.3(13) . . . . ?
C23 C24 O1B C27B 14.7(19) . . . . ?
C25 C24 O1B C27B -173.8(12) . . . . ?
C11 C10 C28A C29A 67.2(6) . . . . ?
C9 C10 C28A C29A -117.8(6) . . . . ?
C11 C10 C28A C33A -118.9(5) . . . . ?
C9 C10 C28A C33A 56.2(6) . . . . ?
C33A C28A C29A C30A 8.1(10) . . . . ?
C10 C28A C29A C30A -177.6(6) . . . . ?
C28A C29A C30A C31A 1.9(12) . . . . ?
C29A C30A C31A O2A 178.9(6) . . . . ?
C29A C30A C31A C32A -12.8(11) . . . . ?
C30A C31A C32A C33A 11.9(10) . . . . ?
O2A C31A C32A C33A 179.7(5) . . . . ?
C31A C32A C33A C28A -0.9(11) . . . . ?
C29A C28A C33A C32A -8.1(10) . . . . ?
C10 C28A C33A C32A 177.2(6) . . . . ?
C30A C31A O2A C34A 169.5(8) . . . . ?
C32A C31A O2A C34A 0.8(9) . . . . ?
C11 C10 C28B C33B -84.3(6) . . . . ?
C9 C10 C28B C33B 90.7(6) . . . . ?
C11 C10 C28B C29B 85.1(6) . . . . ?
C9 C10 C28B C29B -99.9(5) . . . . ?
C33B C28B C29B C30B -8.5(10) . . . . ?
C10 C28B C29B C30B -177.3(6) . . . . ?
C28B C29B C30B C31B -0.8(11) . . . . ?
C29B C30B C31B O2B 179.0(6) . . . . ?
C29B C30B C31B C32B 9.2(10) . . . . ?
O2B C31B C32B C33B -178.0(6) . . . . ?
C30B C31B C32B C33B -9.1(10) . . . . ?
C29B C28B C33B C32B 8.8(11) . . . . ?
C10 C28B C33B C32B 178.0(6) . . . . ?
C31B C32B C33B C28B 0.5(12) . . . . ?
C32B C31B O2B C34B -6.0(9) . . . . ?
C30B C31B O2B C34B -174.7(8) . . . . ?
C14 C15 C35 C36 -95.2(5) . . . . ?
C16 C15 C35 C36 85.0(5) . . . . ?
C14 C15 C35 C40 80.2(5) . . . . ?
C16 C15 C35 C40 -99.6(5) . . . . ?
C40 C35 C36 C37 1.1(8) . . . . ?
C15 C35 C36 C37 176.7(5) . . . . ?
C35 C36 C37 C38 1.1(9) . . . . ?
C36 C37 C38 C39 -3.2(8) . . . . ?
C36 C37 C38 O3B -179.3(5) . . . . ?
C36 C37 C38 O3A -179.3(5) . . . . ?
C37 C38 C39 C40 3.0(8) . . . . ?
O3B C38 C39 C40 179.4(5) . . . . ?
O3A C38 C39 C40 179.4(5) . . . . ?
C36 C35 C40 C39 -1.2(8) . . . . ?
C15 C35 C40 C39 -176.8(5) . . . . ?
C38 C39 C40 C35 -0.9(9) . . . . ?
C39 C38 O3A C41A -175.3(5) . . . . ?
C37 C38 O3A C41A 0.8(7) . . . . ?
C39 C38 O3B C41B -28.9(18) . . . . ?
C37 C38 O3B C41B 147.2(17) . . . . ?
C1 C20 C42 C43 115.7(4) . . . . ?
C19 C20 C42 C43 -62.8(5) . . . . ?
C1 C20 C42 C47 -64.0(5) . . . . ?
C19 C20 C42 C47 117.5(4) . . . . ?
C47 C42 C43 C44 0.6(6) . . . . ?
C20 C42 C43 C44 -179.1(4) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C43 C44 C45 O4 179.5(4) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
O4 C45 C46 C47 179.6(3) . . . . ?
C44 C45 C46 C47 0.3(6) . . . . ?
C45 C46 C47 C42 1.1(6) . . . . ?
C43 C42 C47 C46 -1.5(5) . . . . ?
C20 C42 C47 C46 178.2(3) . . . . ?
C44 C45 O4 C48 2.5(6) . . . . ?
C46 C45 O4 C48 -176.8(4) . . . . ?
