#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:59:25 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568269.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_1568269
loop_
_publ_author_name
'Wang, Siyuan'
'Zhou, Yuqiao'
'Xiao, Wanlong'
'Li, Zegong'
'Liu, Xiaohua'
'Feng, Xiaoming'
_publ_section_title
;
 Asymmetric synthesis of complex tricyclo[3.2.2.0]nonenes from racemic
 norcaradienes: kinetic resolution via Diels-Alder reaction.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1844
_journal_page_last               1851
_journal_paper_doi               10.1039/d2sc06490a
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C53 H84 Co N4 O6, 2(Cl O4), C4 H8 O'
_chemical_formula_sum            'C57 H92 Cl2 Co N4 O15'
_chemical_formula_weight         1203.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-10-12 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4334(7)
_cell_length_b                   13.0191(8)
_cell_length_c                   41.707(3)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.37
_cell_volume                     6208.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            46765
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.143
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             2572
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, Hexane'
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.422
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.007(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11374
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0400
_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)+(0.0517P)²+2.8464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10340
_reflns_number_total             11374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06490a2.cif
_cod_data_source_block           waf014
_cod_depositor_comments
'Adding full bibliography for 1568266--1568269.cif.'
_cod_original_cell_volume        6208.1(7)
_cod_database_code               1568269
_shelx_shelxl_version_number     2019/1
_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   0.788
_shelx_estimated_absorpt_t_max   0.840
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -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_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 0.72661(4) 0.36358(4) 0.36761(2) 0.02655(12) Uani 1 1 d . . . . .
O1 O 0.5618(2) 0.41579(18) 0.36564(6) 0.0277(5) Uani 1 1 d . . . . .
O2 O 0.7137(2) 0.3166(2) 0.31962(6) 0.0336(6) Uani 1 1 d . . . . .
O3 O 0.6890(2) 0.22602(19) 0.38620(5) 0.0284(5) Uani 1 1 d . . . . .
O4 O 0.7427(3) 0.42048(19) 0.41424(6) 0.0355(6) Uani 1 1 d . . . . .
N1 N 0.4787(3) 0.3685(3) 0.34605(7) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.6173(3) 0.2595(3) 0.27628(7) 0.0327(7) Uani 1 1 d D . . . .
H2N H 0.548(3) 0.262(3) 0.2662(9) 0.034(11) Uiso 1 1 d D . . . .
N3 N 0.6321(3) 0.2157(2) 0.41563(7) 0.0286(7) Uani 1 1 d . . . . .
N4 N 0.7215(4) 0.4263(2) 0.46747(7) 0.0371(7) Uani 1 1 d D . . . .
H4N H 0.703(4) 0.391(3) 0.4855(7) 0.040(12) Uiso 1 1 d D . . . .
C1 C 0.4576(4) 0.2577(3) 0.35515(9) 0.0330(8) Uani 1 1 d . . . . .
H1A H 0.528751 0.218107 0.349680 0.040 Uiso 1 1 calc R U . . .
H1B H 0.393309 0.231164 0.341585 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4271(3) 0.2354(3) 0.38999(9) 0.0361(9) Uani 1 1 d . . . . .
H2A H 0.352053 0.270245 0.394668 0.043 Uiso 1 1 calc R U . . .
H2B H 0.412693 0.160636 0.391807 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5125(3) 0.2648(3) 0.41636(9) 0.0328(8) Uani 1 1 d . . . . .
H3A H 0.523134 0.340207 0.415689 0.039 Uiso 1 1 calc R U . . .
H3B H 0.475825 0.247979 0.437216 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3704(4) 0.4379(3) 0.34510(9) 0.0369(9) Uani 1 1 d . . . . .
H11 H 0.304500 0.398063 0.335429 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3311(4) 0.4777(4) 0.37755(10) 0.0476(11) Uani 1 1 d . . . . .
H12A H 0.399515 0.499934 0.390342 0.057 Uiso 1 1 calc R U . . .
H12B H 0.289497 0.423129 0.389505 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2491(5) 0.5690(4) 0.37138(12) 0.0632(15) Uani 1 1 d . . . . .
H13A H 0.185156 0.546777 0.356954 0.076 Uiso 1 1 calc R U . . .
H13B H 0.213516 0.590684 0.391932 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3117(5) 0.6602(4) 0.35641(13) 0.0679(16) Uani 1 1 d . . . . .
H14A H 0.333503 0.709534 0.373453 0.082 Uiso 1 1 calc R U . . .
H14B H 0.258023 0.695525 0.341407 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4219(5) 0.6269(4) 0.33832(11) 0.0522(12) Uani 1 1 d . . . . .
H15A H 0.442386 0.680076 0.322300 0.063 Uiso 1 1 calc R U . . .
H15B H 0.487766 0.621187 0.353624 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4050(4) 0.5248(3) 0.32146(10) 0.0417(10) Uani 1 1 d . . . . .
H16 H 0.340921 0.532653 0.305309 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5153(4) 0.4864(3) 0.30407(9) 0.0355(9) Uani 1 1 d . . . . .
H17A H 0.510988 0.500280 0.280765 0.043 Uiso 1 1 calc R U . . .
H17B H 0.586707 0.518846 0.312893 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5133(3) 0.3715(3) 0.31090(8) 0.0323(8) Uani 1 1 d . . . . .
H18 H 0.448156 0.340501 0.298159 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6237(3) 0.3135(3) 0.30320(8) 0.0285(8) Uani 1 1 d . . . . .
C21 C 0.7150(4) 0.2023(3) 0.26240(8) 0.0335(8) Uani 1 1 d . . . . .
C22 C 0.7301(4) 0.0999(3) 0.27143(9) 0.0411(9) Uani 1 1 d . . . . .
C23 C 0.8135(4) 0.0431(4) 0.25444(12) 0.0520(12) Uani 1 1 d . . . . .
H23 H 0.825276 -0.027278 0.259443 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8790(5) 0.0887(4) 0.23038(13) 0.0625(15) Uani 1 1 d . . . . .
H24 H 0.932999 0.048788 0.218356 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8658(5) 0.1912(4) 0.22394(12) 0.0541(12) Uani 1 1 d . . . . .
H25 H 0.914320 0.222211 0.208167 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7840(4) 0.2511(3) 0.23972(9) 0.0398(9) Uani 1 1 d . . . . .
C27 C 0.6637(5) 0.0518(4) 0.29863(10) 0.0463(11) Uani 1 1 d . . . . .
H27 H 0.651789 0.106551 0.315133 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5425(5) 0.0151(5) 0.28836(14) 0.0663(15) Uani 1 1 d . . . . .
H28A H 0.501045 0.071317 0.277614 0.100 Uiso 1 1 calc R U . . .
H28B H 0.498146 -0.006528 0.307299 0.100 Uiso 1 1 calc R U . . .
H28C H 0.550459 -0.042959 0.273574 0.100 Uiso 1 1 calc R U . . .
C29 C 0.7288(6) -0.0367(4) 0.31513(11) 0.0605(14) Uani 1 1 d . . . . .
H29A H 0.808343 -0.014610 0.320568 0.091 Uiso 1 1 calc R U . . .
H29B H 0.732533 -0.095800 0.300616 0.091 Uiso 1 1 calc R U . . .
H29C H 0.687215 -0.056201 0.334751 0.091 Uiso 1 1 calc R U . . .
C30 C 0.7787(4) 0.3663(3) 0.23347(10) 0.0444(9) Uani 1 1 d . . . . .
H30 H 0.717998 0.396310 0.247969 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8945(6) 0.4161(5) 0.24132(19) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.886247 0.490925 0.240367 0.130 Uiso 1 1 calc R U . . .
H31B H 0.953534 0.393843 0.225748 0.130 Uiso 1 1 calc R U . . .
H31C H 0.918961 0.395730 0.262926 0.130 Uiso 1 1 calc R U . . .
C32 C 0.7446(7) 0.3906(4) 0.19933(14) 0.083(2) Uani 1 1 d . . . . .
H32A H 0.745607 0.465190 0.196128 0.125 Uiso 1 1 calc R U . . .
H32B H 0.665766 0.364280 0.195104 0.125 Uiso 1 1 calc R U . . .
H32C H 0.800204 0.358208 0.184592 0.125 Uiso 1 1 calc R U . . .
C41 C 0.6361(4) 0.1017(3) 0.42478(9) 0.0349(9) Uani 1 1 d . . . . .
H41 H 0.581087 0.090229 0.443083 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6037(4) 0.0283(3) 0.39797(11) 0.0435(10) Uani 1 1 d . . . . .
H42A H 0.637053 0.052708 0.377433 0.052 Uiso 1 1 calc R U . . .
H42B H 0.517567 0.024904 0.395694 0.052 Uiso 1 1 calc R U . . .
C43 C 0.6520(5) -0.0777(3) 0.40603(12) 0.0540(13) Uani 1 1 d . . . . .
H43A H 0.622987 -0.128000 0.390122 0.065 Uiso 1 1 calc R U . . .
H43B H 0.623190 -0.098805 0.427415 0.065 Uiso 1 1 calc R U . . .
C44 C 0.7870(5) -0.0788(4) 0.40606(11) 0.0555(13) Uani 1 1 d . . . . .
H44A H 0.814929 -0.128342 0.422355 0.067 Uiso 1 1 calc R U . . .
H44B H 0.815328 -0.102149 0.384849 0.067 Uiso 1 1 calc R U . . .
C45 C 0.8378(4) 0.0266(4) 0.41327(11) 0.0476(11) Uani 1 1 d . . . . .
H45A H 0.843599 0.066198 0.393072 0.057 Uiso 1 1 calc R U . . .
H45B H 0.917747 0.018345 0.421987 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7638(4) 0.0867(3) 0.43721(9) 0.0368(9) Uani 1 1 d . . . . .
H46 H 0.761125 0.047704 0.457861 0.044 Uiso 1 1 calc R U . . .
C47 C 0.8113(4) 0.1943(3) 0.44384(10) 0.0403(10) Uani 1 1 d . . . . .
H47A H 0.849864 0.197480 0.465072 0.048 Uiso 1 1 calc R U . . .
H47B H 0.867998 0.215288 0.427148 0.048 Uiso 1 1 calc R U . . .
C48 C 0.7036(3) 0.2615(3) 0.44305(8) 0.0308(8) Uani 1 1 d . . . . .
H48 H 0.659349 0.249614 0.463394 0.037 Uiso 1 1 calc R U . . .
C49 C 0.7236(3) 0.3756(3) 0.43986(8) 0.0300(7) Uani 1 1 d . . . . .
C51 C 0.7354(4) 0.5367(3) 0.46937(8) 0.0362(9) Uani 1 1 d . . . . .
C52 C 0.8480(4) 0.5786(3) 0.47074(9) 0.0395(10) Uani 1 1 d . . . . .
C53 C 0.8552(5) 0.6849(4) 0.47401(11) 0.0483(11) Uani 1 1 d . . . . .
H53 H 0.929910 0.716562 0.475096 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7565(5) 0.7448(3) 0.47569(10) 0.0496(12) Uani 1 1 d . . . . .
H54 H 0.764024 0.816804 0.478681 0.060 Uiso 1 1 calc R U . . .
C55 C 0.6467(5) 0.7018(3) 0.47310(11) 0.0456(11) Uani 1 1 d . . . . .
H55 H 0.579605 0.744772 0.473681 0.055 Uiso 1 1 calc R U . . .
C56 C 0.6333(4) 0.5962(3) 0.46964(9) 0.0393(10) Uani 1 1 d . . . . .
C57 C 0.9565(4) 0.5136(4) 0.46858(10) 0.0453(11) Uani 1 1 d D . . . .
H57A H 0.935821 0.444868 0.459491 0.054 Uiso 0.44(6) 1 calc R U P A 1
H57B H 0.928919 0.440884 0.466933 0.054 Uiso 0.56(6) 1 calc R U P A 2
C58X C 1.004(3) 0.500(4) 0.5022(5) 0.067(7) Uani 0.44(6) 1 d D . P A 1
H58A H 0.947824 0.461375 0.515140 0.101 Uiso 0.44(6) 1 calc R U P A 1
H58B H 1.017246 0.567608 0.511907 0.101 Uiso 0.44(6) 1 calc R U P A 1
H58C H 1.078311 0.462391 0.501260 0.101 Uiso 0.44(6) 1 calc R U P A 1
C59X C 1.047(3) 0.565(3) 0.4474(9) 0.072(8) Uani 0.44(6) 1 d D . P A 1
H59A H 1.016778 0.569543 0.425419 0.108 Uiso 0.44(6) 1 calc R U P A 1
H59B H 1.118889 0.523565 0.447391 0.108 Uiso 0.44(6) 1 calc R U P A 1
H59C H 1.063924 0.633576 0.455515 0.108 Uiso 0.44(6) 1 calc R U P A 1
C58Y C 1.035(4) 0.518(4) 0.4978(7) 0.108(13) Uani 0.56(6) 1 d D . P A 2
H58D H 0.989096 0.536498 0.516671 0.162 Uiso 0.56(6) 1 calc R U P A 2
H58E H 1.096625 0.569382 0.494355 0.162 Uiso 0.56(6) 1 calc R U P A 2
H58F H 1.071475 0.450440 0.501157 0.162 Uiso 0.56(6) 1 calc R U P A 2
C59Y C 1.027(3) 0.534(3) 0.4387(6) 0.080(7) Uani 0.56(6) 1 d D . P A 2
H59D H 0.981729 0.514381 0.419772 0.121 Uiso 0.56(6) 1 calc R U P A 2
H59E H 1.099519 0.493065 0.439403 0.121 Uiso 0.56(6) 1 calc R U P A 2
H59F H 1.047188 0.606917 0.437546 0.121 Uiso 0.56(6) 1 calc R U P A 2
C60 C 0.5143(4) 0.5475(4) 0.46680(12) 0.0483(11) Uani 1 1 d . . . . .
H60 H 0.522715 0.485951 0.452628 0.058 Uiso 1 1 calc R U . . .
C61 C 0.4692(5) 0.5096(5) 0.49925(14) 0.0684(16) Uani 1 1 d . . . . .
H61A H 0.524466 0.459600 0.508182 0.103 Uiso 1 1 calc R U . . .
H61B H 0.392711 0.476895 0.496408 0.103 Uiso 1 1 calc R U . . .
H61C H 0.461678 0.567890 0.513960 0.103 Uiso 1 1 calc R U . . .
C62 C 0.4223(5) 0.6183(4) 0.45129(13) 0.0614(14) Uani 1 1 d . . . . .
H62A H 0.451621 0.643019 0.430603 0.092 Uiso 1 1 calc R U . . .
H62B H 0.407294 0.676911 0.465428 0.092 Uiso 1 1 calc R U . . .
H62C H 0.349604 0.579875 0.447972 0.092 Uiso 1 1 calc R U . . .
Cl1S Cl 0.69261(12) 0.25728(11) 0.54099(3) 0.0628(4) Uani 1 1 d D . . . .
Cl2S Cl 0.28800(11) 0.21618(9) 0.25606(3) 0.0531(3) Uani 1 1 d . . . . .
O1SX O 0.7409(12) 0.1660(6) 0.5514(4) 0.105(5) Uani 0.71(3) 1 d D . P B 1
O2SX O 0.6398(9) 0.3091(14) 0.5681(2) 0.107(5) Uani 0.71(3) 1 d D . P B 1
O3SX O 0.6031(11) 0.2366(13) 0.5176(3) 0.086(4) Uani 0.71(3) 1 d D . P B 1
O1SY O 0.762(2) 0.1689(16) 0.5315(10) 0.113(10) Uani 0.29(3) 1 d D . P B 2
O2SY O 0.644(2) 0.238(3) 0.5702(4) 0.109(10) Uani 0.29(3) 1 d D . P B 2
O3SY O 0.616(2) 0.281(2) 0.5160(5) 0.063(7) Uani 0.29(3) 1 d D . P B 2
O4S O 0.7813(5) 0.3276(4) 0.53139(13) 0.1107(18) Uani 1 1 d . . . . .
O5S O 0.2948(4) 0.2073(4) 0.28952(9) 0.0960(16) Uani 1 1 d . . . . .
O6S O 0.2824(5) 0.1140(3) 0.24341(12) 0.0918(14) Uani 1 1 d . . . . .
O7S O 0.1905(4) 0.2696(4) 0.24409(12) 0.0933(15) Uani 1 1 d . . . . .
O8S O 0.3923(4) 0.2619(4) 0.24421(10) 0.0874(15) Uani 1 1 d . . . . .
O9S O 0.7926(3) 0.5092(2) 0.35524(6) 0.0366(6) Uani 1 1 d . . . . .
O10S O 0.9004(3) 0.3094(3) 0.36030(8) 0.0522(8) Uani 1 1 d . . . . .
O11S O 0.2319(15) 0.8767(16) 0.4388(3) 0.347(12) Uani 1 1 d D . . . .
C1S C 0.7545(4) 0.6021(3) 0.37124(10) 0.0461(11) Uani 1 1 d . . . . .
H1SA H 0.801543 0.614948 0.390765 0.055 Uiso 1 1 calc R U . . .
H1SB H 0.670969 0.597554 0.377275 0.055 Uiso 1 1 calc R U . . .
C2S C 0.7739(6) 0.6855(4) 0.34669(13) 0.0666(15) Uani 1 1 d . . . . .
H2SA H 0.789231 0.752469 0.357151 0.080 Uiso 1 1 calc R U . . .
H2SB H 0.705435 0.692465 0.332313 0.080 Uiso 1 1 calc R U . . .
C3S C 0.8800(5) 0.6483(4) 0.32855(12) 0.0599(14) Uani 1 1 d . . . . .
H3SA H 0.885056 0.680194 0.307043 0.072 Uiso 1 1 calc R U . . .
H3SB H 0.953076 0.662354 0.340518 0.072 Uiso 1 1 calc R U . . .
C4S C 0.8563(4) 0.5353(4) 0.32631(11) 0.0468(11) Uani 1 1 d . . . . .
H4SA H 0.808953 0.519655 0.307044 0.056 Uiso 1 1 calc R U . . .
H4SB H 0.930471 0.496284 0.325104 0.056 Uiso 1 1 calc R U . . .
C5S C 1.0042(5) 0.3429(5) 0.37422(13) 0.0688(16) Uani 1 1 d . . . . .
H5SA H 1.007994 0.323794 0.397178 0.083 Uiso 1 1 calc R U . . .
H5SB H 1.013138 0.418224 0.372160 0.083 Uiso 1 1 calc R U . . .
C6S C 1.1006(5) 0.2837(6) 0.35394(19) 0.085(2) Uani 1 1 d . . . . .
H6SA H 1.117007 0.319375 0.333468 0.102 Uiso 1 1 calc R U . . .
H6SB H 1.174325 0.276359 0.366177 0.102 Uiso 1 1 calc R U . . .
C7S C 1.0448(6) 0.1828(6) 0.34835(18) 0.089(2) Uani 1 1 d . . . . .
H7SA H 1.045154 0.139542 0.367882 0.107 Uiso 1 1 calc R U . . .
H7SB H 1.082204 0.145006 0.330474 0.107 Uiso 1 1 calc R U . . .
C8S C 0.9237(5) 0.2185(4) 0.33984(14) 0.0611(14) Uani 1 1 d . . . . .
H8SA H 0.919405 0.237355 0.316875 0.073 Uiso 1 1 calc R U . . .
H8SB H 0.865737 0.163731 0.344139 0.073 Uiso 1 1 calc R U . . .
C9S C 0.1234(15) 0.8513(12) 0.4225(4) 0.182(6) Uani 1 1 d D . . . .
H9SA H 0.111829 0.776051 0.421532 0.219 Uiso 1 1 calc R U . . .
H9SB H 0.055630 0.882958 0.433468 0.219 Uiso 1 1 calc R U . . .
C10S C 0.1377(9) 0.8914(9) 0.3926(3) 0.134(4) Uani 1 1 d D . . . .
H10A H 0.070145 0.935723 0.387162 0.160 Uiso 1 1 calc R U . . .
H10B H 0.141683 0.835227 0.376611 0.160 Uiso 1 1 calc R U . . .
C11S C 0.2434(14) 0.9504(8) 0.3917(2) 0.156(5) Uani 1 1 d D . . . .
H11B H 0.284343 0.936547 0.371222 0.187 Uiso 1 1 calc R U . . .
H11C H 0.223194 1.024314 0.392168 0.187 Uiso 1 1 calc R U . . .
C12S C 0.3168(10) 0.9294(10) 0.4164(4) 0.162(6) Uani 1 1 d D . . . .
H12C H 0.349671 0.992738 0.425922 0.195 Uiso 1 1 calc R U . . .
H12D H 0.381247 0.883179 0.409785 0.195 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Co O1 96.74(10) . . ?
O3 Co O4 88.61(10) . . ?
O1 Co O4 90.05(11) . . ?
O3 Co O2 95.38(10) . . ?
O1 Co O2 89.62(10) . . ?
O4 Co O2 176.01(11) . . ?
O3 Co O9S 168.40(11) . . ?
O1 Co O9S 91.22(11) . . ?
O4 Co O9S 82.94(10) . . ?
O2 Co O9S 93.08(10) . . ?
O3 Co O10S 87.68(11) . . ?
O1 Co O10S 169.42(12) . . ?
O4 Co O10S 99.70(12) . . ?
O2 Co O10S 80.37(12) . . ?
O9S Co O10S 85.93(12) . . ?
N1 O1 Co 120.97(19) . . ?
C19 O2 Co 126.6(2) . . ?
N3 O3 Co 121.9(2) . . ?
C49 O4 Co 128.3(2) . . ?
O1 N1 C1 112.5(3) . . ?
O1 N1 C18 112.1(3) . . ?
C1 N1 C18 108.0(3) . . ?
O1 N1 C11 107.8(3) . . ?
C1 N1 C11 116.1(3) . . ?
C18 N1 C11 99.8(3) . . ?
C19 N2 C21 124.2(3) . . ?
O3 N3 C3 113.5(3) . . ?
O3 N3 C48 111.8(3) . . ?
C3 N3 C48 107.7(3) . . ?
O3 N3 C41 107.4(3) . . ?
C3 N3 C41 115.5(3) . . ?
C48 N3 C41 100.2(3) . . ?
C49 N4 C51 122.7(3) . . ?
N1 C1 C2 117.3(3) . . ?
C3 C2 C1 119.7(3) . . ?
N3 C3 C2 117.4(3) . . ?
C12 C11 N1 114.7(3) . . ?
C12 C11 C16 113.1(4) . . ?
N1 C11 C16 103.9(3) . . ?
C11 C12 C13 107.2(3) . . ?
C14 C13 C12 112.7(4) . . ?
C13 C14 C15 111.7(4) . . ?
C16 C15 C14 111.8(5) . . ?
C15 C16 C17 113.5(4) . . ?
C15 C16 C11 112.1(3) . . ?
C17 C16 C11 105.7(3) . . ?
C18 C17 C16 102.6(3) . . ?
C19 C18 N1 114.3(3) . . ?
C19 C18 C17 116.1(3) . . ?
N1 C18 C17 102.1(3) . . ?
O2 C19 N2 122.1(3) . . ?
O2 C19 C18 124.3(3) . . ?
N2 C19 C18 113.6(3) . . ?
C26 C21 C22 123.5(4) . . ?
C26 C21 N2 118.2(3) . . ?
C22 C21 N2 118.3(4) . . ?
C21 C22 C23 116.8(4) . . ?
C21 C22 C27 122.6(4) . . ?
C23 C22 C27 120.5(4) . . ?
C24 C23 C22 120.7(4) . . ?
C25 C24 C23 120.0(5) . . ?
C24 C25 C26 122.0(5) . . ?
C25 C26 C21 116.9(4) . . ?
C25 C26 C30 120.0(4) . . ?
C21 C26 C30 123.0(4) . . ?
C22 C27 C28 112.2(4) . . ?
C22 C27 C29 114.0(4) . . ?
C28 C27 C29 109.3(4) . . ?
C32 C30 C31 109.9(5) . . ?
C32 C30 C26 112.2(4) . . ?
C31 C30 C26 110.5(4) . . ?
C42 C41 N3 114.8(3) . . ?
C42 C41 C46 113.2(4) . . ?
N3 C41 C46 103.3(3) . . ?
C41 C42 C43 108.6(4) . . ?
C42 C43 C44 111.8(4) . . ?
C45 C44 C43 111.9(4) . . ?
C44 C45 C46 112.4(4) . . ?
C45 C46 C47 113.1(4) . . ?
C45 C46 C41 111.4(3) . . ?
C47 C46 C41 106.1(3) . . ?
C48 C47 C46 103.8(3) . . ?
C49 C48 C47 116.7(3) . . ?
C49 C48 N3 113.5(3) . . ?
C47 C48 N3 103.1(3) . . ?
O4 C49 N4 121.1(3) . . ?
O4 C49 C48 124.6(3) . . ?
N4 C49 C48 114.3(3) . . ?
C52 C51 C56 123.4(4) . . ?
C52 C51 N4 119.4(4) . . ?
C56 C51 N4 117.2(4) . . ?
C53 C52 C51 116.5(4) . . ?
C53 C52 C57 121.1(5) . . ?
C51 C52 C57 122.4(4) . . ?
C54 C53 C52 121.4(5) . . ?
C53 C54 C55 120.9(4) . . ?
C54 C55 C56 120.7(5) . . ?
C55 C56 C51 117.1(5) . . ?
C55 C56 C60 121.6(4) . . ?
C51 C56 C60 121.3(4) . . ?
C52 C57 C59Y 113.3(13) . . ?
C52 C57 C58X 107.9(15) . . ?
C52 C57 C59X 110.6(13) . . ?
C58X C57 C59X 110.2(19) . . ?
C52 C57 C58Y 115.0(15) . . ?
C59Y C57 C58Y 109.7(17) . . ?
C56 C60 C61 111.7(4) . . ?
C56 C60 C62 113.4(4) . . ?
C61 C60 C62 109.6(4) . . ?
O2SY Cl1S O3SY 117.0(13) . . ?
O2SY Cl1S O4S 131.4(17) . . ?
O1SX Cl1S O4S 110.9(6) . . ?
O3SY Cl1S O4S 95.1(12) . . ?
O1SX Cl1S O3SX 109.7(7) . . ?
O4S Cl1S O3SX 115.9(7) . . ?
O1SX Cl1S O2SX 108.8(5) . . ?
O4S Cl1S O2SX 102.5(6) . . ?
O3SX Cl1S O2SX 108.6(7) . . ?
O2SY Cl1S O1SY 108.6(10) . . ?
O3SY Cl1S O1SY 108.5(12) . . ?
O4S Cl1S O1SY 92.6(12) . . ?
O5S Cl2S O7S 116.0(3) . . ?
O5S Cl2S O8S 109.5(3) . . ?
O7S Cl2S O8S 109.6(3) . . ?
O5S Cl2S O6S 107.0(3) . . ?
O7S Cl2S O6S 107.1(3) . . ?
O8S Cl2S O6S 107.3(3) . . ?
C1S O9S C4S 109.8(3) . . ?
C1S O9S Co 122.1(2) . . ?
C4S O9S Co 126.5(2) . . ?
C5S O10S C8S 109.7(4) . . ?
C5S O10S Co 129.2(3) . . ?
C8S O10S Co 120.9(3) . . ?
C9S O11S C12S 111.3(11) . . ?
O9S C1S C2S 104.2(3) . . ?
C1S C2S C3S 103.1(4) . . ?
C4S C3S C2S 101.6(4) . . ?
O9S C4S C3S 105.6(4) . . ?
O10S C5S C6S 102.6(4) . . ?
C7S C6S C5S 102.5(5) . . ?
C6S C7S C8S 99.2(5) . . ?
O10S C8S C7S 106.1(5) . . ?
C10S C9S O11S 103.9(12) . . ?
C9S C10S C11S 109.3(11) . . ?
C12S C11S C10S 113.2(10) . . ?
C11S C12S O11S 99.4(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O3 1.998(2) . ?
Co O1 2.005(2) . ?
Co O4 2.089(2) . ?
Co O2 2.098(2) . ?
Co O9S 2.105(3) . ?
Co O10S 2.130(3) . ?
O1 N1 1.396(4) . ?
O2 C19 1.236(5) . ?
O3 N3 1.395(4) . ?
O4 C49 1.238(4) . ?
N1 C1 1.511(5) . ?
N1 C18 1.519(4) . ?
N1 C11 1.533(5) . ?
N2 C19 1.327(5) . ?
N2 C21 1.462(5) . ?
N3 C3 1.510(5) . ?
N3 C48 1.527(5) . ?
N3 C41 1.533(5) . ?
N4 C49 1.328(4) . ?
N4 C51 1.448(5) . ?
C1 C2 1.522(5) . ?
C2 C3 1.520(5) . ?
C11 C12 1.517(6) . ?
C11 C16 1.552(6) . ?
C12 C13 1.536(6) . ?
C13 C14 1.520(8) . ?
C14 C15 1.531(7) . ?
C15 C16 1.517(7) . ?
C16 C17 1.539(6) . ?
C17 C18 1.523(6) . ?
C18 C19 1.506(5) . ?
C21 C26 1.386(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.399(6) . ?
C22 C27 1.501(6) . ?
C23 C24 1.385(7) . ?
C24 C25 1.371(7) . ?
C25 C26 1.384(6) . ?
C26 C30 1.523(6) . ?
C27 C28 1.527(8) . ?
C27 C29 1.535(7) . ?
C30 C32 1.510(7) . ?
C30 C31 1.511(7) . ?
C41 C42 1.517(6) . ?
C41 C46 1.562(6) . ?
C42 C43 1.524(6) . ?
C43 C44 1.543(8) . ?
C44 C45 1.520(7) . ?
C45 C46 1.525(6) . ?
C46 C47 1.528(6) . ?
C47 C48 1.511(6) . ?
C48 C49 1.508(5) . ?
C51 C52 1.399(6) . ?
C51 C56 1.401(6) . ?
C52 C53 1.392(6) . ?
C52 C57 1.504(6) . ?
C53 C54 1.373(7) . ?
C54 C55 1.378(7) . ?
C55 C56 1.391(6) . ?
C56 C60 1.506(7) . ?
C57 C59Y 1.510(14) . ?
C57 C58X 1.514(16) . ?
C57 C59X 1.515(17) . ?
C57 C58Y 1.517(15) . ?
C60 C61 1.530(7) . ?
C60 C62 1.540(7) . ?
Cl1S O2SY 1.361(12) . ?
Cl1S O1SX 1.381(7) . ?
Cl1S O3SY 1.393(14) . ?
Cl1S O4S 1.423(5) . ?
Cl1S O3SX 1.439(9) . ?
Cl1S O2SX 1.449(8) . ?
Cl1S O1SY 1.452(13) . ?
Cl2S O5S 1.402(4) . ?
Cl2S O7S 1.406(4) . ?
Cl2S O8S 1.421(4) . ?
Cl2S O6S 1.433(4) . ?
O9S C1S 1.448(5) . ?
O9S C4S 1.450(5) . ?
O10S C5S 1.391(6) . ?
O10S C8S 1.483(6) . ?
O11S C9S 1.451(16) . ?
O11S C12S 1.513(15) . ?
C1S C2S 1.509(6) . ?
C2S C3S 1.511(8) . ?
C3S C4S 1.498(7) . ?
C5S C6S 1.589(9) . ?
C6S C7S 1.479(10) . ?
C7S C8S 1.504(8) . ?
C9S C10S 1.362(12) . ?
C10S C11S 1.432(12) . ?
C11S C12S 1.356(12) . ?
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
Co O1 N1 C1 61.3(3) . . . . ?
Co O1 N1 C18 -60.6(3) . . . . ?
Co O1 N1 C11 -169.5(2) . . . . ?
Co O3 N3 C3 60.2(3) . . . . ?
Co O3 N3 C48 -61.9(3) . . . . ?
Co O3 N3 C41 -170.8(2) . . . . ?
O1 N1 C1 C2 53.0(4) . . . . ?
C18 N1 C1 C2 177.2(3) . . . . ?
C11 N1 C1 C2 -71.8(4) . . . . ?
N1 C1 C2 C3 -59.8(5) . . . . ?
O3 N3 C3 C2 52.4(4) . . . . ?
C48 N3 C3 C2 176.7(3) . . . . ?
C41 N3 C3 C2 -72.3(4) . . . . ?
C1 C2 C3 N3 -61.0(5) . . . . ?
O1 N1 C11 C12 -46.3(4) . . . . ?
C1 N1 C11 C12 80.9(4) . . . . ?
C18 N1 C11 C12 -163.4(4) . . . . ?
O1 N1 C11 C16 77.8(3) . . . . ?
C1 N1 C11 C16 -155.1(3) . . . . ?
C18 N1 C11 C16 -39.4(4) . . . . ?
N1 C11 C12 C13 163.0(4) . . . . ?
C16 C11 C12 C13 44.0(5) . . . . ?
C11 C12 C13 C14 -66.4(6) . . . . ?
C12 C13 C14 C15 24.4(7) . . . . ?
C13 C14 C15 C16 36.8(6) . . . . ?
C14 C15 C16 C17 -177.7(4) . . . . ?
C14 C15 C16 C11 -58.0(5) . . . . ?
C12 C11 C16 C15 14.8(5) . . . . ?
N1 C11 C16 C15 -110.2(4) . . . . ?
C12 C11 C16 C17 139.0(4) . . . . ?
N1 C11 C16 C17 14.0(4) . . . . ?
C15 C16 C17 C18 140.4(4) . . . . ?
C11 C16 C17 C18 17.0(4) . . . . ?
O1 N1 C18 C19 63.3(4) . . . . ?
C1 N1 C18 C19 -61.2(4) . . . . ?
C11 N1 C18 C19 177.1(3) . . . . ?
O1 N1 C18 C17 -62.9(4) . . . . ?
C1 N1 C18 C17 172.7(3) . . . . ?
C11 N1 C18 C17 51.0(4) . . . . ?
C16 C17 C18 C19 -167.3(3) . . . . ?
C16 C17 C18 N1 -42.3(4) . . . . ?
Co O2 C19 N2 -162.5(3) . . . . ?
Co O2 C19 C18 19.2(5) . . . . ?
C21 N2 C19 O2 -2.8(6) . . . . ?
C21 N2 C19 C18 175.7(3) . . . . ?
N1 C18 C19 O2 -43.2(5) . . . . ?
C17 C18 C19 O2 75.3(5) . . . . ?
N1 C18 C19 N2 138.3(3) . . . . ?
C17 C18 C19 N2 -103.2(4) . . . . ?
C19 N2 C21 C26 -93.0(5) . . . . ?
C19 N2 C21 C22 90.3(5) . . . . ?
C26 C21 C22 C23 -5.4(6) . . . . ?
N2 C21 C22 C23 171.1(4) . . . . ?
C26 C21 C22 C27 172.9(4) . . . . ?
N2 C21 C22 C27 -10.6(6) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C27 C22 C23 C24 -176.8(5) . . . . ?
C22 C23 C24 C25 2.7(9) . . . . ?
C23 C24 C25 C26 -3.4(9) . . . . ?
C24 C25 C26 C21 -0.3(8) . . . . ?
C24 C25 C26 C30 175.6(5) . . . . ?
C22 C21 C26 C25 4.8(6) . . . . ?
N2 C21 C26 C25 -171.7(4) . . . . ?
C22 C21 C26 C30 -170.9(4) . . . . ?
N2 C21 C26 C30 12.6(6) . . . . ?
C21 C22 C27 C28 83.2(5) . . . . ?
C23 C22 C27 C28 -98.6(6) . . . . ?
C21 C22 C27 C29 -151.9(4) . . . . ?
C23 C22 C27 C29 26.3(6) . . . . ?
C25 C26 C30 C32 64.5(6) . . . . ?
C21 C26 C30 C32 -119.9(5) . . . . ?
C25 C26 C30 C31 -58.6(6) . . . . ?
C21 C26 C30 C31 117.0(5) . . . . ?
O3 N3 C41 C42 -46.2(4) . . . . ?
C3 N3 C41 C42 81.6(4) . . . . ?
C48 N3 C41 C42 -163.1(3) . . . . ?
O3 N3 C41 C46 77.6(3) . . . . ?
C3 N3 C41 C46 -154.7(3) . . . . ?
C48 N3 C41 C46 -39.3(3) . . . . ?
N3 C41 C42 C43 159.9(4) . . . . ?
C46 C41 C42 C43 41.6(5) . . . . ?
C41 C42 C43 C44 -66.0(5) . . . . ?
C42 C43 C44 C45 26.0(6) . . . . ?
C43 C44 C45 C46 35.1(6) . . . . ?
C44 C45 C46 C47 -178.0(4) . . . . ?
C44 C45 C46 C41 -58.5(5) . . . . ?
C42 C41 C46 C45 17.7(5) . . . . ?
N3 C41 C46 C45 -107.1(4) . . . . ?
C42 C41 C46 C47 141.2(4) . . . . ?
N3 C41 C46 C47 16.4(4) . . . . ?
C45 C46 C47 C48 135.9(4) . . . . ?
C41 C46 C47 C48 13.5(4) . . . . ?
C46 C47 C48 C49 -163.9(3) . . . . ?
C46 C47 C48 N3 -38.8(4) . . . . ?
O3 N3 C48 C49 62.6(4) . . . . ?
C3 N3 C48 C49 -62.8(4) . . . . ?
C41 N3 C48 C49 176.1(3) . . . . ?
O3 N3 C48 C47 -64.6(3) . . . . ?
C3 N3 C48 C47 170.1(3) . . . . ?
C41 N3 C48 C47 48.9(3) . . . . ?
Co O4 C49 N4 -170.1(3) . . . . ?
Co O4 C49 C48 11.3(6) . . . . ?
C51 N4 C49 O4 3.1(7) . . . . ?
C51 N4 C49 C48 -178.2(4) . . . . ?
C47 C48 C49 O4 81.7(5) . . . . ?
N3 C48 C49 O4 -38.0(5) . . . . ?
C47 C48 C49 N4 -97.0(4) . . . . ?
N3 C48 C49 N4 143.3(3) . . . . ?
C49 N4 C51 C52 -86.0(5) . . . . ?
C49 N4 C51 C56 93.9(5) . . . . ?
C56 C51 C52 C53 3.0(6) . . . . ?
N4 C51 C52 C53 -177.2(3) . . . . ?
C56 C51 C52 C57 -176.5(4) . . . . ?
N4 C51 C52 C57 3.3(6) . . . . ?
C51 C52 C53 C54 -0.2(7) . . . . ?
C57 C52 C53 C54 179.4(4) . . . . ?
C52 C53 C54 C55 -2.2(7) . . . . ?
C53 C54 C55 C56 1.9(7) . . . . ?
C54 C55 C56 C51 0.8(6) . . . . ?
C54 C55 C56 C60 179.9(4) . . . . ?
C52 C51 C56 C55 -3.3(6) . . . . ?
N4 C51 C56 C55 176.8(4) . . . . ?
C52 C51 C56 C60 177.5(4) . . . . ?
N4 C51 C56 C60 -2.3(5) . . . . ?
C53 C52 C57 C59Y -65.4(17) . . . . ?
C51 C52 C57 C59Y 114.1(17) . . . . ?
C53 C52 C57 C58X 79.1(18) . . . . ?
C51 C52 C57 C58X -101.4(18) . . . . ?
C53 C52 C57 C59X -42(2) . . . . ?
C51 C52 C57 C59X 137.9(19) . . . . ?
C53 C52 C57 C58Y 62(3) . . . . ?
C51 C52 C57 C58Y -119(3) . . . . ?
C55 C56 C60 C61 -95.1(5) . . . . ?
C51 C56 C60 C61 84.0(5) . . . . ?
C55 C56 C60 C62 29.3(6) . . . . ?
C51 C56 C60 C62 -151.6(4) . . . . ?
C4S O9S C1S C2S 12.8(5) . . . . ?
Co O9S C1S C2S -153.9(3) . . . . ?
O9S C1S C2S C3S -32.6(5) . . . . ?
C1S C2S C3S C4S 39.5(5) . . . . ?
C1S O9S C4S C3S 12.4(5) . . . . ?
Co O9S C4S C3S 178.3(3) . . . . ?
C2S C3S C4S O9S -32.1(5) . . . . ?
C8S O10S C5S C6S 14.1(6) . . . . ?
Co O10S C5S C6S -170.7(4) . . . . ?
O10S C5S C6S C7S -37.2(6) . . . . ?
C5S C6S C7S C8S 43.6(6) . . . . ?
C5S O10S C8S C7S 13.3(6) . . . . ?
Co O10S C8S C7S -162.4(4) . . . . ?
C6S C7S C8S O10S -36.2(6) . . . . ?
C12S O11S C9S C10S -3(2) . . . . ?
O11S C9S C10S C11S -7.2(17) . . . . ?
C9S C10S C11S C12S 17.2(16) . . . . ?
C10S C11S C12S O11S -17.3(15) . . . . ?
C9S O11S C12S C11S 12.7(18) . . . . ?
