#------------------------------------------------------------------------------
#$Date: 2024-06-21 23:57:10 +0200 (Fri 21 de Jun de 2024) $
#$Revision: 292517 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/32/7133235.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_7133235
loop_
_publ_author_name
'Zeng, Hongkun'
'Wen, gang'
'Lin, Lili'
'Feng, Xiaoming'
_publ_section_title
;
 Asymmetric dearomatization of benzyl 1-naphthyl ethers via [1,3] O-to-C
 rearrangement
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D4CC02620A
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C43 H64 Co N4 O4, 2(B F4), 3(C4 H8 O)'
_chemical_formula_sum            'C55 H88 B2 Co F8 N4 O7'
_chemical_formula_weight         1149.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-02-21 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6042(3)
_cell_length_b                   16.7477(4)
_cell_length_c                   13.9724(4)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.49
_cell_volume                     2949.45(13)
_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 0.998
_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  0.0233
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23379
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         2.432
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             1222
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, PE'
_exptl_crystal_size_max          0.792
_exptl_crystal_size_mid          0.758
_exptl_crystal_size_min          0.406
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.008(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10767
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      18.005
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+0.8283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                9937
_reflns_number_total             10767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02620a2.cif
_cod_data_source_block           wsj028
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7133235
_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   0.759
_shelx_estimated_absorpt_t_max   0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.73441(4) 0.55051(13) 0.26738(4) 0.02446(14) Uani 1 1 d . . . . .
O1 O 0.8028(2) 0.4916(2) 0.1601(2) 0.0265(6) Uani 1 1 d . . . . .
O2 O 0.8102(2) 0.4727(2) 0.3634(2) 0.0301(7) Uani 1 1 d . . . . .
O3 O 0.5954(2) 0.4921(2) 0.27212(19) 0.0253(6) Uani 1 1 d . . . . .
O4 O 0.6585(2) 0.6326(2) 0.1750(2) 0.0322(7) Uani 1 1 d . . . . .
N1 N 0.8221(3) 0.4096(2) 0.1680(2) 0.0266(7) Uani 1 1 d . . . . .
N2 N 0.9095(3) 0.3707(3) 0.4148(3) 0.0295(8) Uani 1 1 d D . . . .
H2N H 0.955(3) 0.334(2) 0.396(3) 0.027(12) Uiso 1 1 d D . . . .
N3 N 0.5281(3) 0.4902(3) 0.1929(2) 0.0267(7) Uani 1 1 d . . . . .
N4 N 0.5261(3) 0.6969(3) 0.1007(3) 0.0353(9) Uani 1 1 d D . . . .
H4N H 0.455(2) 0.700(4) 0.087(4) 0.061(17) Uiso 1 1 d D . . . .
C1 C 0.7225(3) 0.3627(3) 0.1860(3) 0.0303(9) Uani 1 1 d . . . . .
H1A H 0.696148 0.376416 0.250675 0.036 Uiso 1 1 calc R U . . .
H1B H 0.741074 0.305255 0.186554 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6321(3) 0.3748(3) 0.1152(3) 0.0331(10) Uani 1 1 d . . . . .
H2A H 0.574551 0.337404 0.133019 0.040 Uiso 1 1 calc R U . . .
H2B H 0.658094 0.358274 0.051337 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5832(3) 0.4574(3) 0.1048(3) 0.0307(10) Uani 1 1 d . . . . .
H3A H 0.639929 0.495208 0.086113 0.037 Uiso 1 1 calc R U . . .
H3B H 0.531145 0.455740 0.051816 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8860(4) 0.3824(3) 0.0798(3) 0.0340(10) Uani 1 1 d . . . . .
H11A H 0.886801 0.322825 0.075307 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8508(4) 0.4194(3) -0.0158(3) 0.0398(11) Uani 1 1 d . . . . .
H12A H 0.823626 0.377894 -0.059897 0.048 Uiso 1 1 calc R U . . .
H12B H 0.794647 0.459913 -0.005589 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9517(4) 0.4580(4) -0.0558(4) 0.0493(13) Uani 1 1 d . . . . .
H13A H 0.993267 0.419006 -0.093488 0.059 Uiso 1 1 calc R U . . .
H13B H 0.933996 0.504138 -0.097151 0.059 Uiso 1 1 calc R U . . .
C14 C 1.0130(4) 0.4848(4) 0.0314(4) 0.0458(12) Uani 1 1 d . . . . .
H14A H 0.983170 0.534658 0.058407 0.055 Uiso 1 1 calc R U . . .
H14B H 1.088894 0.493309 0.016141 0.055 Uiso 1 1 calc R U . . .
C15 C 0.9982(3) 0.4144(3) 0.1003(3) 0.0387(11) Uani 1 1 d . . . . .
H15A H 1.051497 0.372024 0.084999 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0029(3) 0.4335(3) 0.2080(3) 0.0373(11) Uani 1 1 d . . . . .
H16A H 1.067866 0.411424 0.237716 0.045 Uiso 1 1 calc R U . . .
H16B H 1.000002 0.491768 0.219626 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9037(3) 0.3919(3) 0.2453(3) 0.0283(9) Uani 1 1 d . . . . .
H17A H 0.917380 0.333063 0.245151 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8694(3) 0.4158(3) 0.3464(3) 0.0264(9) Uani 1 1 d . . . . .
C21 C 0.8881(3) 0.3853(3) 0.5156(3) 0.0329(10) Uani 1 1 d . . . . .
C22 C 0.8035(3) 0.3442(3) 0.5576(3) 0.0363(11) Uani 1 1 d . . . . .
C23 C 0.7816(4) 0.3616(4) 0.6535(4) 0.0458(13) Uani 1 1 d . . . . .
H23A H 0.723789 0.335727 0.684218 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8413(4) 0.4147(4) 0.7034(4) 0.0515(15) Uani 1 1 d . . . . .
H24A H 0.824625 0.425264 0.768546 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9262(4) 0.4539(4) 0.6609(4) 0.0519(14) Uani 1 1 d . . . . .
H25A H 0.966482 0.491453 0.696689 0.062 Uiso 1 1 calc R U . . .
C26 C 0.9525(4) 0.4381(4) 0.5655(3) 0.0411(11) Uani 1 1 d . . . . .
C27 C 0.7365(4) 0.2860(3) 0.5023(4) 0.0448(12) Uani 1 1 d . . . . .
H27A H 0.778625 0.268325 0.445404 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7086(6) 0.2104(4) 0.5615(6) 0.0745(19) Uani 1 1 d . . . . .
H28A H 0.773800 0.186632 0.586790 0.112 Uiso 1 1 calc R U . . .
H28B H 0.672328 0.171668 0.520310 0.112 Uiso 1 1 calc R U . . .
H28C H 0.661875 0.225303 0.614630 0.112 Uiso 1 1 calc R U . . .
C29 C 0.6369(5) 0.3239(4) 0.4661(5) 0.0642(17) Uani 1 1 d . . . . .
H29A H 0.654743 0.371208 0.428027 0.096 Uiso 1 1 calc R U . . .
H29B H 0.592396 0.339732 0.520388 0.096 Uiso 1 1 calc R U . . .
H29C H 0.598144 0.285687 0.426075 0.096 Uiso 1 1 calc R U . . .
C30 C 1.0538(4) 0.4735(4) 0.5228(4) 0.0558(16) Uani 1 1 d . . . . .
H30A H 1.049789 0.468968 0.451528 0.067 Uiso 1 1 calc R U . . .
C31 C 1.1482(5) 0.4263(6) 0.5570(6) 0.085(2) Uani 1 1 d . . . . .
H31A H 1.213358 0.449921 0.531312 0.127 Uiso 1 1 calc R U . . .
H31B H 1.141975 0.370957 0.534983 0.127 Uiso 1 1 calc R U . . .
H31C H 1.150658 0.427317 0.627143 0.127 Uiso 1 1 calc R U . . .
C32 C 1.0664(6) 0.5618(6) 0.5490(5) 0.086(2) Uani 1 1 d . . . . .
H32A H 0.997210 0.588328 0.545267 0.128 Uiso 1 1 calc R U . . .
H32B H 1.115734 0.587267 0.504229 0.128 Uiso 1 1 calc R U . . .
H32C H 1.094233 0.566268 0.614266 0.128 Uiso 1 1 calc R U . . .
C41 C 0.4265(3) 0.4423(3) 0.2196(3) 0.0333(10) Uani 1 1 d . . . . .
H41A H 0.397243 0.414861 0.161794 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4413(4) 0.3830(3) 0.3003(4) 0.0374(10) Uani 1 1 d . . . . .
H42A H 0.516503 0.366567 0.305448 0.045 Uiso 1 1 calc R U . . .
H42B H 0.397194 0.334838 0.289676 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4059(4) 0.4271(3) 0.3906(4) 0.0431(12) Uani 1 1 d . . . . .
H43A H 0.382890 0.389111 0.440779 0.052 Uiso 1 1 calc R U . . .
H43B H 0.463802 0.460806 0.416249 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3138(4) 0.4778(4) 0.3564(4) 0.0481(13) Uani 1 1 d . . . . .
H44A H 0.302382 0.523931 0.399492 0.058 Uiso 1 1 calc R U . . .
H44B H 0.247673 0.445986 0.353321 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3471(3) 0.5057(3) 0.2565(4) 0.0386(11) Uani 1 1 d . . . . .
H45A H 0.284030 0.508763 0.213245 0.046 Uiso 1 1 calc R U . . .
C46 C 0.4083(3) 0.5850(3) 0.2551(3) 0.0347(10) Uani 1 1 d . . . . .
H46A H 0.360389 0.630890 0.243910 0.042 Uiso 1 1 calc R U . . .
H46B H 0.448046 0.593445 0.315368 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4823(3) 0.5716(3) 0.1711(3) 0.0292(10) Uani 1 1 d . . . . .
H47A H 0.437170 0.565948 0.112657 0.035 Uiso 1 1 calc R U . . .
C48 C 0.5653(3) 0.6355(3) 0.1498(3) 0.0264(9) Uani 1 1 d . . . . .
C51 C 0.5927(3) 0.7595(3) 0.0635(3) 0.0332(10) Uani 1 1 d . . . . .
C52 C 0.5933(4) 0.8333(3) 0.1097(4) 0.0409(11) Uani 1 1 d . . . . .
C53 C 0.6577(4) 0.8929(3) 0.0692(4) 0.0466(12) Uani 1 1 d . . . . .
H53A H 0.659302 0.944542 0.097295 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7186(4) 0.8776(3) -0.0105(4) 0.0455(13) Uani 1 1 d . . . . .
H54A H 0.762973 0.918329 -0.035688 0.055 Uiso 1 1 calc R U . . .
C55 C 0.7161(4) 0.8043(3) -0.0540(4) 0.0444(12) Uani 1 1 d . . . . .
H55A H 0.758487 0.794940 -0.109024 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6518(4) 0.7433(3) -0.0183(4) 0.0413(12) Uani 1 1 d . . . . .
C57 C 0.5265(5) 0.8524(4) 0.1973(4) 0.0531(14) Uani 1 1 d . . . . .
H57A H 0.489848 0.802149 0.217446 0.064 Uiso 1 1 calc R U . . .
C58 C 0.5961(7) 0.8800(5) 0.2804(5) 0.081(2) Uani 1 1 d . . . . .
H58A H 0.655059 0.842520 0.288978 0.122 Uiso 1 1 calc R U . . .
H58B H 0.553705 0.882001 0.339162 0.122 Uiso 1 1 calc R U . . .
H58C H 0.624308 0.933318 0.266517 0.122 Uiso 1 1 calc R U . . .
C59 C 0.4423(5) 0.9139(5) 0.1754(5) 0.0676(18) Uani 1 1 d . . . . .
H59A H 0.390278 0.891184 0.130970 0.101 Uiso 1 1 calc R U . . .
H59B H 0.475430 0.960917 0.146200 0.101 Uiso 1 1 calc R U . . .
H59C H 0.406642 0.929561 0.234820 0.101 Uiso 1 1 calc R U . . .
C60 C 0.6471(5) 0.6638(3) -0.0704(4) 0.0534(14) Uani 1 1 d . . . . .
H60A H 0.599557 0.627582 -0.033073 0.064 Uiso 1 1 calc R U . . .
C61 C 0.5989(5) 0.6740(4) -0.1701(5) 0.0642(17) Uani 1 1 d . . . . .
H61A H 0.528902 0.699054 -0.164548 0.096 Uiso 1 1 calc R U . . .
H61B H 0.591644 0.621616 -0.200590 0.096 Uiso 1 1 calc R U . . .
H61C H 0.645305 0.707931 -0.209020 0.096 Uiso 1 1 calc R U . . .
C62 C 0.7553(6) 0.6237(5) -0.0781(6) 0.082(2) Uani 1 1 d . . . . .
H62A H 0.780408 0.609250 -0.013982 0.123 Uiso 1 1 calc R U . . .
H62B H 0.805865 0.660615 -0.107790 0.123 Uiso 1 1 calc R U . . .
H62C H 0.749273 0.575450 -0.117370 0.123 Uiso 1 1 calc R U . . .
F1S F 1.1661(4) 0.1613(2) 0.3235(4) 0.0882(14) Uani 1 1 d D . . . .
F2SX F 1.2088(4) 0.2911(3) 0.3198(5) 0.1083(13) Uani 0.912(6) 1 d D . P A 1
F3SX F 1.0571(4) 0.2490(3) 0.3925(4) 0.1083(13) Uani 0.912(6) 1 d D . P A 1
F4SX F 1.0780(4) 0.2527(3) 0.2336(4) 0.1083(13) Uani 0.912(6) 1 d D . P A 1
F5SX F 0.2521(7) 0.6082(4) 0.0718(7) 0.071(3) Uani 0.645(16) 1 d D . P B 1
F6SX F 0.3182(5) 0.7218(6) 0.0220(9) 0.105(4) Uani 0.645(16) 1 d D . P B 1
F7SX F 0.2442(11) 0.7210(7) 0.1621(7) 0.124(6) Uani 0.645(16) 1 d D . P B 1
F2SY F 1.171(3) 0.2856(17) 0.387(2) 0.1083(13) Uani 0.088(6) 1 d D . P A 2
F3SY F 1.116(3) 0.1633(11) 0.359(3) 0.1083(13) Uani 0.088(6) 1 d D . P A 2
F4SY F 1.0282(14) 0.266(2) 0.297(4) 0.1083(13) Uani 0.088(6) 1 d D . P A 2
F5SY F 0.3035(18) 0.6261(15) 0.0376(16) 0.173(16) Uani 0.355(16) 1 d D . P B 2
F6SY F 0.3043(11) 0.7414(9) 0.1103(18) 0.101(7) Uani 0.355(16) 1 d D . P B 2
F7SY F 0.1857(10) 0.6500(16) 0.1501(17) 0.159(13) Uani 0.355(16) 1 d D . P B 2
F8S F 0.1474(3) 0.7092(3) 0.0264(3) 0.0963(15) Uani 1 1 d D . . . .
B1S B 1.1271(3) 0.23739(15) 0.3191(4) 0.060(2) Uani 1 1 d D . . . .
B2S B 0.2377(5) 0.6855(5) 0.0750(6) 0.0592(18) Uani 1 1 d D . . . .
O1S O 0.8594(3) 0.6357(3) 0.2663(3) 0.0490(9) Uani 1 1 d . . . . .
O2S O 0.6890(3) 0.6099(2) 0.3953(3) 0.0440(8) Uani 1 1 d . . . . .
O3S O 0.8099(4) 0.1916(3) 0.2696(4) 0.0765(13) Uani 1 1 d . . . . .
C1S C 0.8932(5) 0.6832(4) 0.1863(5) 0.0605(16) Uani 1 1 d . . . . .
H1SA H 0.831186 0.703434 0.150135 0.073 Uiso 1 1 calc R U . . .
H1SB H 0.938147 0.651318 0.142480 0.073 Uiso 1 1 calc R U . . .
C2S C 0.9546(7) 0.7503(5) 0.2281(7) 0.095(3) Uani 1 1 d D . . . .
H2SA H 0.907545 0.795385 0.245282 0.114 Uiso 0.85(4) 1 calc R U P C 1
H2SB H 1.009759 0.769357 0.183225 0.114 Uiso 0.85(4) 1 calc R U P C 1
H2SC H 1.028982 0.749710 0.205477 0.114 Uiso 0.15(4) 1 calc R U P C 2
H2SD H 0.922046 0.802335 0.211928 0.114 Uiso 0.15(4) 1 calc R U P C 2
C3SX C 1.0028(19) 0.7139(12) 0.3147(12) 0.128(7) Uani 0.85(4) 1 d D . P C 1
H3SA H 1.074404 0.692938 0.299846 0.154 Uiso 0.85(4) 1 calc R U P C 1
H3SB H 1.009316 0.754102 0.366288 0.154 Uiso 0.85(4) 1 calc R U P C 1
C3SY C 0.949(8) 0.7347(19) 0.331(2) 0.128(7) Uani 0.15(4) 1 d D . P C 2
H3SC H 1.015027 0.752091 0.362276 0.154 Uiso 0.15(4) 1 calc R U P C 2
H3SD H 0.888775 0.764685 0.359084 0.154 Uiso 0.15(4) 1 calc R U P C 2
C4S C 0.9332(5) 0.6493(5) 0.3446(6) 0.075(2) Uani 1 1 d D . . . .
H4SA H 0.894337 0.664341 0.403442 0.091 Uiso 0.85(4) 1 calc R U P C 1
H4SB H 0.974839 0.600407 0.357660 0.091 Uiso 0.85(4) 1 calc R U P C 1
H4SC H 0.999906 0.618855 0.336511 0.091 Uiso 0.15(4) 1 calc R U P C 2
H4SD H 0.901352 0.637040 0.407633 0.091 Uiso 0.15(4) 1 calc R U P C 2
C5S C 0.6585(7) 0.6929(4) 0.4014(6) 0.081(2) Uani 1 1 d . . . . .
H5SA H 0.718005 0.727478 0.380868 0.097 Uiso 1 1 calc R U . . .
H5SB H 0.596945 0.703408 0.359244 0.097 Uiso 1 1 calc R U . . .
C6S C 0.6314(10) 0.7091(6) 0.4993(7) 0.126(4) Uani 1 1 d . . . . .
H6SA H 0.570533 0.746390 0.502924 0.151 Uiso 1 1 calc R U . . .
H6SB H 0.692322 0.732898 0.533668 0.151 Uiso 1 1 calc R U . . .
C7S C 0.6028(7) 0.6297(6) 0.5414(6) 0.095(3) Uani 1 1 d . . . . .
H7SA H 0.526685 0.617513 0.531503 0.114 Uiso 1 1 calc R U . . .
H7SB H 0.618745 0.627972 0.610721 0.114 Uiso 1 1 calc R U . . .
C8S C 0.6730(5) 0.5719(4) 0.4860(4) 0.0581(16) Uani 1 1 d . . . . .
H8SA H 0.741364 0.563631 0.519318 0.070 Uiso 1 1 calc R U . . .
H8SB H 0.637348 0.519688 0.477893 0.070 Uiso 1 1 calc R U . . .
C9S C 0.8706(6) 0.1451(4) 0.2041(5) 0.0699(18) Uani 1 1 d . . . . .
H9SA H 0.936560 0.125828 0.234870 0.084 Uiso 1 1 calc R U . . .
H9SB H 0.889878 0.177254 0.147232 0.084 Uiso 1 1 calc R U . . .
C10S C 0.8007(5) 0.0750(4) 0.1753(6) 0.0708(18) Uani 1 1 d . . . . .
H10A H 0.810224 0.061242 0.106922 0.085 Uiso 1 1 calc R U . . .
H10B H 0.815503 0.027356 0.215005 0.085 Uiso 1 1 calc R U . . .
C11S C 0.6917(6) 0.1075(5) 0.1942(6) 0.087(2) Uani 1 1 d . . . . .
H11B H 0.665614 0.139177 0.139242 0.105 Uiso 1 1 calc R U . . .
H11C H 0.640732 0.063971 0.207792 0.105 Uiso 1 1 calc R U . . .
C12S C 0.7078(6) 0.1575(5) 0.2778(5) 0.076(2) Uani 1 1 d . . . . .
H12C H 0.653192 0.199911 0.280442 0.091 Uiso 1 1 calc R U . . .
H12D H 0.702885 0.125137 0.336936 0.091 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'
B B 0.0013 0.0007 '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'
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'
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
O1 Co O3 99.27(12) . . ?
O1 Co O2 88.67(11) . . ?
O3 Co O2 94.19(11) . . ?
O1 Co O4 93.34(12) . . ?
O3 Co O4 86.67(11) . . ?
O2 Co O4 177.67(13) . . ?
O1 Co O1S 90.38(14) . . ?
O3 Co O1S 166.93(14) . . ?
O2 Co O1S 94.84(14) . . ?
O4 Co O1S 83.96(13) . . ?
O1 Co O2S 169.23(13) . . ?
O3 Co O2S 87.99(13) . . ?
O2 Co O2S 82.85(12) . . ?
O4 Co O2S 95.02(13) . . ?
O1S Co O2S 83.77(15) . . ?
N1 O1 Co 120.1(2) . . ?
C18 O2 Co 129.1(3) . . ?
N3 O3 Co 121.0(2) . . ?
C48 O4 Co 129.3(3) . . ?
O1 N1 C1 112.4(3) . . ?
O1 N1 C17 111.4(3) . . ?
C1 N1 C17 110.2(3) . . ?
O1 N1 C11 108.5(3) . . ?
C1 N1 C11 114.6(3) . . ?
C17 N1 C11 99.0(3) . . ?
C18 N2 C21 122.3(4) . . ?
O3 N3 C47 111.8(3) . . ?
O3 N3 C3 112.0(3) . . ?
C47 N3 C3 109.8(3) . . ?
O3 N3 C41 108.7(3) . . ?
C47 N3 C41 101.5(3) . . ?
C3 N3 C41 112.6(3) . . ?
C48 N4 C51 122.2(4) . . ?
N1 C1 C2 116.6(4) . . ?
C1 C2 C3 119.1(4) . . ?
N3 C3 C2 116.0(4) . . ?
C12 C11 C15 106.6(4) . . ?
C12 C11 N1 115.1(4) . . ?
C15 C11 N1 103.3(3) . . ?
C13 C12 C11 104.3(4) . . ?
C14 C13 C12 104.9(4) . . ?
C13 C14 C15 102.4(4) . . ?
C14 C15 C11 105.3(4) . . ?
C14 C15 C16 116.7(4) . . ?
C11 C15 C16 106.8(3) . . ?
C17 C16 C15 102.0(4) . . ?
N1 C17 C16 102.9(3) . . ?
N1 C17 C18 114.4(3) . . ?
C16 C17 C18 115.3(4) . . ?
O2 C18 N2 122.3(4) . . ?
O2 C18 C17 123.4(4) . . ?
N2 C18 C17 114.3(4) . . ?
C26 C21 C22 123.2(4) . . ?
C26 C21 N2 119.0(4) . . ?
C22 C21 N2 117.7(4) . . ?
C23 C22 C21 116.8(5) . . ?
C23 C22 C27 121.1(4) . . ?
C21 C22 C27 122.1(4) . . ?
C24 C23 C22 121.3(5) . . ?
C23 C24 C25 121.1(5) . . ?
C24 C25 C26 120.1(5) . . ?
C21 C26 C25 117.4(4) . . ?
C21 C26 C30 122.6(4) . . ?
C25 C26 C30 119.8(5) . . ?
C29 C27 C22 111.7(5) . . ?
C29 C27 C28 109.6(5) . . ?
C22 C27 C28 112.5(5) . . ?
C31 C30 C26 109.4(5) . . ?
C31 C30 C32 110.4(6) . . ?
C26 C30 C32 111.5(5) . . ?
C42 C41 C45 106.4(4) . . ?
C42 C41 N3 114.6(4) . . ?
C45 C41 N3 104.9(3) . . ?
C41 C42 C43 105.2(4) . . ?
C44 C43 C42 103.5(4) . . ?
C43 C44 C45 104.4(4) . . ?
C44 C45 C46 114.4(4) . . ?
C44 C45 C41 105.7(4) . . ?
C46 C45 C41 105.4(3) . . ?
C47 C46 C45 101.0(4) . . ?
N3 C47 C46 102.3(3) . . ?
N3 C47 C48 114.2(3) . . ?
C46 C47 C48 118.0(4) . . ?
O4 C48 N4 122.2(4) . . ?
O4 C48 C47 124.9(4) . . ?
N4 C48 C47 112.9(4) . . ?
C56 C51 C52 123.4(4) . . ?
C56 C51 N4 117.8(4) . . ?
C52 C51 N4 118.9(4) . . ?
C51 C52 C53 116.6(5) . . ?
C51 C52 C57 123.7(4) . . ?
C53 C52 C57 119.7(5) . . ?
C54 C53 C52 121.0(5) . . ?
C55 C54 C53 120.9(5) . . ?
C54 C55 C56 120.7(5) . . ?
C51 C56 C55 117.5(5) . . ?
C51 C56 C60 123.0(4) . . ?
C55 C56 C60 119.5(5) . . ?
C59 C57 C52 111.7(5) . . ?
C59 C57 C58 110.5(6) . . ?
C52 C57 C58 111.0(5) . . ?
C56 C60 C62 112.7(6) . . ?
C56 C60 C61 110.8(5) . . ?
C62 C60 C61 109.9(5) . . ?
F3SY F1S B1S 72.9(9) . . ?
F1S F3SY B1S 72.8(9) . . ?
F2SX B1S F1S 110.0(4) . . ?
F2SX B1S F3SX 112.7(4) . . ?
F1S B1S F3SX 109.3(4) . . ?
F1S B1S F3SY 34.2(19) . . ?
F1S B1S F2SY 111.8(16) . . ?
F3SY B1S F2SY 107.0(14) . . ?
F1S B1S F4SY 131.2(16) . . ?
F3SY B1S F4SY 108.1(15) . . ?
F2SY B1S F4SY 109.0(15) . . ?
F2SX B1S F4SX 103.0(4) . . ?
F1S B1S F4SX 112.1(4) . . ?
F3SX B1S F4SX 109.6(4) . . ?
F5SX B2S F7SX 117.2(8) . . ?
F6SY B2S F7SY 108.5(13) . . ?
F5SX B2S F8S 112.4(7) . . ?
F6SY B2S F8S 119.4(9) . . ?
F7SX B2S F8S 111.3(7) . . ?
F7SY B2S F8S 96.1(8) . . ?
F5SX B2S F6SX 108.2(7) . . ?
F7SX B2S F6SX 103.9(9) . . ?
F8S B2S F6SX 102.2(6) . . ?
F6SY B2S F5SY 105.2(11) . . ?
F7SY B2S F5SY 105.2(12) . . ?
F8S B2S F5SY 120.6(10) . . ?
C1S O1S C4S 108.0(5) . . ?
C1S O1S Co 126.6(3) . . ?
C4S O1S Co 125.1(4) . . ?
C8S O2S C5S 109.8(5) . . ?
C8S O2S Co 125.1(3) . . ?
C5S O2S Co 124.8(4) . . ?
C12S O3S C9S 108.7(5) . . ?
O1S C1S C2S 105.5(6) . . ?
C3SY C2S C1S 103(2) . . ?
C1S C2S C3SX 102.9(7) . . ?
C4S C3SX C2S 107.0(9) . . ?
C4S C3SY C2S 108(2) . . ?
C3SX C4S O1S 106.7(7) . . ?
O1S C4S C3SY 98(3) . . ?
C6S C5S O2S 107.5(7) . . ?
C5S C6S C7S 105.3(7) . . ?
C6S C7S C8S 103.0(6) . . ?
O2S C8S C7S 104.5(6) . . ?
O3S C9S C10S 106.3(5) . . ?
C11S C10S C9S 101.8(6) . . ?
C12S C11S C10S 102.9(7) . . ?
O3S C12S C11S 107.2(6) . . ?
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 O1 1.991(3) . ?
Co O3 2.008(3) . ?
Co O2 2.101(3) . ?
Co O4 2.114(3) . ?
Co O1S 2.125(3) . ?
Co O2S 2.125(3) . ?
O1 N1 1.399(5) . ?
O2 C18 1.233(5) . ?
O3 N3 1.395(4) . ?
O4 C48 1.227(5) . ?
N1 C1 1.502(5) . ?
N1 C17 1.520(6) . ?
N1 C11 1.541(5) . ?
N2 C18 1.318(6) . ?
N2 C21 1.454(6) . ?
N3 C47 1.511(5) . ?
N3 C3 1.516(5) . ?
N3 C41 1.557(5) . ?
N4 C48 1.332(6) . ?
N4 C51 1.439(6) . ?
C1 C2 1.521(6) . ?
C2 C3 1.523(6) . ?
C11 C12 1.539(7) . ?
C11 C15 1.539(7) . ?
C12 C13 1.532(7) . ?
C13 C14 1.511(8) . ?
C14 C15 1.534(7) . ?
C15 C16 1.540(7) . ?
C16 C17 1.524(6) . ?
C17 C18 1.531(6) . ?
C21 C26 1.388(7) . ?
C21 C22 1.399(6) . ?
C22 C23 1.398(7) . ?
C22 C27 1.504(7) . ?
C23 C24 1.359(8) . ?
C24 C25 1.389(8) . ?
C25 C26 1.399(7) . ?
C26 C30 1.529(7) . ?
C27 C29 1.496(8) . ?
C27 C28 1.552(8) . ?
C30 C31 1.506(9) . ?
C30 C32 1.531(11) . ?
C41 C42 1.514(7) . ?
C41 C45 1.548(6) . ?
C42 C43 1.529(7) . ?
C43 C44 1.516(7) . ?
C44 C45 1.531(7) . ?
C45 C46 1.535(7) . ?
C46 C47 1.516(6) . ?
C47 C48 1.526(5) . ?
C51 C56 1.391(7) . ?
C51 C52 1.394(7) . ?
C52 C53 1.405(7) . ?
C52 C57 1.520(7) . ?
C53 C54 1.377(8) . ?
C54 C55 1.369(8) . ?
C55 C56 1.397(7) . ?
C56 C60 1.518(8) . ?
C57 C59 1.511(9) . ?
C57 C58 1.528(9) . ?
C60 C62 1.525(9) . ?
C60 C61 1.529(9) . ?
F1S F3SY 0.81(4) . ?
F1S B1S 1.368(3) . ?
F2SX B1S 1.367(3) . ?
F3SX B1S 1.368(3) . ?
F4SX B1S 1.369(3) . ?
F5SX B2S 1.308(10) . ?
F6SX B2S 1.396(10) . ?
F7SX B2S 1.357(11) . ?
F2SY B1S 1.368(3) . ?
F3SY B1S 1.368(3) . ?
F4SY B1S 1.369(3) . ?
F5SY B2S 1.397(15) . ?
F6SY B2S 1.351(14) . ?
F7SY B2S 1.372(17) . ?
F8S B2S 1.384(7) . ?
O1S C1S 1.437(7) . ?
O1S C4S 1.454(7) . ?
O2S C8S 1.431(7) . ?
O2S C5S 1.444(7) . ?
O3S C12S 1.413(9) . ?
O3S C9S 1.425(8) . ?
C1S C2S 1.484(10) . ?
C2S C3SY 1.46(3) . ?
C2S C3SX 1.485(14) . ?
C3SX C4S 1.453(12) . ?
C3SY C4S 1.46(3) . ?
C5S C6S 1.436(12) . ?
C6S C7S 1.498(14) . ?
C7S C8S 1.522(9) . ?
C9S C10S 1.521(9) . ?
C10S C11S 1.501(10) . ?
C11S C12S 1.451(10) . ?
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 58.3(4) . . . . ?
Co O1 N1 C17 -65.9(3) . . . . ?
Co O1 N1 C11 -173.9(2) . . . . ?
Co O3 N3 C47 -67.5(3) . . . . ?
Co O3 N3 C3 56.1(4) . . . . ?
Co O3 N3 C41 -178.8(2) . . . . ?
O1 N1 C1 C2 54.3(5) . . . . ?
C17 N1 C1 C2 179.2(3) . . . . ?
C11 N1 C1 C2 -70.2(5) . . . . ?
N1 C1 C2 C3 -61.7(5) . . . . ?
O3 N3 C3 C2 56.1(5) . . . . ?
C47 N3 C3 C2 -179.1(3) . . . . ?
C41 N3 C3 C2 -66.8(5) . . . . ?
C1 C2 C3 N3 -63.6(5) . . . . ?
O1 N1 C11 C12 -40.9(5) . . . . ?
C1 N1 C11 C12 85.6(5) . . . . ?
C17 N1 C11 C12 -157.2(4) . . . . ?
O1 N1 C11 C15 74.9(4) . . . . ?
C1 N1 C11 C15 -158.5(4) . . . . ?
C17 N1 C11 C15 -41.4(4) . . . . ?
C15 C11 C12 C13 10.6(5) . . . . ?
N1 C11 C12 C13 124.4(4) . . . . ?
C11 C12 C13 C14 -32.3(5) . . . . ?
C12 C13 C14 C15 41.3(5) . . . . ?
C13 C14 C15 C11 -34.1(5) . . . . ?
C13 C14 C15 C16 -152.3(4) . . . . ?
C12 C11 C15 C14 14.5(5) . . . . ?
N1 C11 C15 C14 -107.2(4) . . . . ?
C12 C11 C15 C16 139.1(4) . . . . ?
N1 C11 C15 C16 17.4(5) . . . . ?
C14 C15 C16 C17 131.0(4) . . . . ?
C11 C15 C16 C17 13.6(5) . . . . ?
O1 N1 C17 C16 -62.8(4) . . . . ?
C1 N1 C17 C16 171.7(3) . . . . ?
C11 N1 C17 C16 51.3(4) . . . . ?
O1 N1 C17 C18 63.1(4) . . . . ?
C1 N1 C17 C18 -62.4(4) . . . . ?
C11 N1 C17 C18 177.1(4) . . . . ?
C15 C16 C17 N1 -40.4(4) . . . . ?
C15 C16 C17 C18 -165.7(4) . . . . ?
Co O2 C18 N2 -178.4(3) . . . . ?
Co O2 C18 C17 2.4(6) . . . . ?
C21 N2 C18 O2 -0.8(6) . . . . ?
C21 N2 C18 C17 178.5(4) . . . . ?
N1 C17 C18 O2 -31.1(6) . . . . ?
C16 C17 C18 O2 88.0(5) . . . . ?
N1 C17 C18 N2 149.6(4) . . . . ?
C16 C17 C18 N2 -91.3(5) . . . . ?
C18 N2 C21 C26 -87.3(5) . . . . ?
C18 N2 C21 C22 93.5(5) . . . . ?
C26 C21 C22 C23 3.4(7) . . . . ?
N2 C21 C22 C23 -177.4(4) . . . . ?
C26 C21 C22 C27 -178.6(5) . . . . ?
N2 C21 C22 C27 0.6(6) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C27 C22 C23 C24 -179.4(5) . . . . ?
C22 C23 C24 C25 0.2(9) . . . . ?
C23 C24 C25 C26 -0.9(9) . . . . ?
C22 C21 C26 C25 -4.1(7) . . . . ?
N2 C21 C26 C25 176.7(5) . . . . ?
C22 C21 C26 C30 171.1(5) . . . . ?
N2 C21 C26 C30 -8.1(7) . . . . ?
C24 C25 C26 C21 2.8(8) . . . . ?
C24 C25 C26 C30 -172.5(5) . . . . ?
C23 C22 C27 C29 81.2(6) . . . . ?
C21 C22 C27 C29 -96.7(6) . . . . ?
C23 C22 C27 C28 -42.5(7) . . . . ?
C21 C22 C27 C28 139.5(5) . . . . ?
C21 C26 C30 C31 -97.8(7) . . . . ?
C25 C26 C30 C31 77.2(7) . . . . ?
C21 C26 C30 C32 139.7(6) . . . . ?
C25 C26 C30 C32 -45.3(8) . . . . ?
O3 N3 C41 C42 -24.4(5) . . . . ?
C47 N3 C41 C42 -142.4(4) . . . . ?
C3 N3 C41 C42 100.3(4) . . . . ?
O3 N3 C41 C45 91.9(4) . . . . ?
C47 N3 C41 C45 -26.1(4) . . . . ?
C3 N3 C41 C45 -143.4(4) . . . . ?
C45 C41 C42 C43 -20.2(5) . . . . ?
N3 C41 C42 C43 95.2(4) . . . . ?
C41 C42 C43 C44 36.1(5) . . . . ?
C42 C43 C44 C45 -37.9(5) . . . . ?
C43 C44 C45 C46 -90.1(5) . . . . ?
C43 C44 C45 C41 25.4(5) . . . . ?
C42 C41 C45 C44 -3.1(5) . . . . ?
N3 C41 C45 C44 -124.9(4) . . . . ?
C42 C41 C45 C46 118.4(4) . . . . ?
N3 C41 C45 C46 -3.4(5) . . . . ?
C44 C45 C46 C47 147.1(4) . . . . ?
C41 C45 C46 C47 31.4(5) . . . . ?
O3 N3 C47 C46 -69.2(4) . . . . ?
C3 N3 C47 C46 166.0(3) . . . . ?
C41 N3 C47 C46 46.6(4) . . . . ?
O3 N3 C47 C48 59.5(4) . . . . ?
C3 N3 C47 C48 -65.4(4) . . . . ?
C41 N3 C47 C48 175.2(3) . . . . ?
C45 C46 C47 N3 -48.8(4) . . . . ?
C45 C46 C47 C48 -175.1(4) . . . . ?
Co O4 C48 N4 171.2(3) . . . . ?
Co O4 C48 C47 -8.2(6) . . . . ?
C51 N4 C48 O4 7.7(7) . . . . ?
C51 N4 C48 C47 -172.8(4) . . . . ?
N3 C47 C48 O4 -21.9(6) . . . . ?
C46 C47 C48 O4 98.3(5) . . . . ?
N3 C47 C48 N4 158.6(4) . . . . ?
C46 C47 C48 N4 -81.1(5) . . . . ?
C48 N4 C51 C56 76.6(6) . . . . ?
C48 N4 C51 C52 -104.6(5) . . . . ?
C56 C51 C52 C53 0.2(7) . . . . ?
N4 C51 C52 C53 -178.6(4) . . . . ?
C56 C51 C52 C57 178.1(5) . . . . ?
N4 C51 C52 C57 -0.6(7) . . . . ?
C51 C52 C53 C54 -1.6(8) . . . . ?
C57 C52 C53 C54 -179.6(5) . . . . ?
C52 C53 C54 C55 1.6(8) . . . . ?
C53 C54 C55 C56 -0.2(8) . . . . ?
C52 C51 C56 C55 1.2(7) . . . . ?
N4 C51 C56 C55 179.9(4) . . . . ?
C52 C51 C56 C60 -177.4(5) . . . . ?
N4 C51 C56 C60 1.3(7) . . . . ?
C54 C55 C56 C51 -1.2(8) . . . . ?
C54 C55 C56 C60 177.4(5) . . . . ?
C51 C52 C57 C59 -113.0(6) . . . . ?
C53 C52 C57 C59 64.8(7) . . . . ?
C51 C52 C57 C58 123.2(6) . . . . ?
C53 C52 C57 C58 -59.0(7) . . . . ?
C51 C56 C60 C62 -122.3(6) . . . . ?
C55 C56 C60 C62 59.2(7) . . . . ?
C51 C56 C60 C61 114.1(6) . . . . ?
C55 C56 C60 C61 -64.4(7) . . . . ?
F3SY F1S B1S F2SY 88(3) . . . . ?
F3SY F1S B1S F4SY -56(4) . . . . ?
F1S F3SY B1S F2SY -104(3) . . . . ?
F1S F3SY B1S F4SY 139(3) . . . . ?
C4S O1S C1S C2S -24.9(7) . . . . ?
Co O1S C1S C2S 161.3(5) . . . . ?
O1S C1S C2S C3SY -1(4) . . . . ?
O1S C1S C2S C3SX 31.6(15) . . . . ?
C1S C2S C3SX C4S -27(2) . . . . ?
C1S C2S C3SY C4S 26(7) . . . . ?
C2S C3SX C4S O1S 13(2) . . . . ?
C1S O1S C4S C3SX 7.7(15) . . . . ?
Co O1S C4S C3SX -178.3(13) . . . . ?
C1S O1S C4S C3SY 39(3) . . . . ?
Co O1S C4S C3SY -147(3) . . . . ?
C2S C3SY C4S O1S -40(6) . . . . ?
C8S O2S C5S C6S 4.8(9) . . . . ?
Co O2S C5S C6S 178.6(6) . . . . ?
O2S C5S C6S C7S -23.0(11) . . . . ?
C5S C6S C7S C8S 31.4(10) . . . . ?
C5S O2S C8S C7S 15.0(7) . . . . ?
Co O2S C8S C7S -158.7(5) . . . . ?
C6S C7S C8S O2S -28.2(9) . . . . ?
C12S O3S C9S C10S -3.3(8) . . . . ?
O3S C9S C10S C11S 23.8(8) . . . . ?
C9S C10S C11S C12S -34.7(8) . . . . ?
C9S O3S C12S C11S -19.7(8) . . . . ?
C10S C11S C12S O3S 34.5(8) . . . . ?
