#------------------------------------------------------------------------------
#$Date: 2024-11-12 01:08:51 +0200 (Tue, 12 Nov 2024) $
#$Revision: 295868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573083.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_1573083
loop_
_publ_author_name
'Reichenauer, Florian'
'Naumann, Robert'
'Förster, Christoph'
'Kitzmann, Winald Robert Robert'
'Reponen, Antti-Pekka M.'
'Feldmann, Sascha'
'Heinze, Katja'
_publ_section_title
;
 Bridge Editing of Spin-Flip Emitters gives Insight into Excited State
 Energies and Dynamics
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05860G
_journal_year                    2024
_chemical_formula_sum            'C35.5 H27 Cr F9 N7 O9.5 S7'
_chemical_formula_weight         1151.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.810(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7224(3)
_cell_length_b                   13.3391(3)
_cell_length_c                   22.8690(5)
_cell_measurement_reflns_used    71563
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.06
_cell_volume                     4481.17(17)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84775
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.145
_diffrn_reflns_theta_min         2.062
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.0644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13233
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0757P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9804
_reflns_number_total             13233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05860g3.cif
_cod_data_source_block           FR-Cr-bptp1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C35.50 H27 Cr F9 N7 O9.50 S7'
_cod_database_code               1573083
_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   0.782
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cr1 Cr 0.50458(2) 0.65182(2) 0.23777(2) 0.01715(7) Uani 1 1 d . . . . .
S4 S 0.31513(3) 0.75917(4) 0.28878(2) 0.02214(10) Uani 1 1 d . . . . .
S5 S 0.35207(3) 0.46251(4) 0.25718(2) 0.02377(11) Uani 1 1 d . . . . .
S6 S 0.67653(3) 0.54937(4) 0.16216(2) 0.02506(11) Uani 1 1 d . . . . .
S7 S 0.67256(4) 0.83197(4) 0.24657(2) 0.02491(11) Uani 1 1 d . . . . .
N1 N 0.46062(11) 0.59864(12) 0.31621(7) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.51283(11) 0.50392(12) 0.20702(7) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.55469(12) 0.70262(13) 0.15991(7) 0.0249(3) Uani 1 1 d . . . . .
N5 N 0.49364(11) 0.79821(12) 0.26871(7) 0.0193(3) Uani 1 1 d . . . . .
N6 N 0.37660(12) 0.66496(12) 0.19429(7) 0.0223(3) Uani 1 1 d . . . . .
N7 N 0.63326(11) 0.64203(11) 0.27906(6) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.49272(13) 0.64372(14) 0.36660(8) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.536774 0.695398 0.364441 0.025 Uiso 1 1 calc R U . . .
C2 C 0.46427(14) 0.61788(16) 0.42067(8) 0.0254(4) Uani 1 1 d . . . . .
H2 H 0.487048 0.652334 0.454929 0.031 Uiso 1 1 calc R U . . .
C3 C 0.40197(15) 0.54094(18) 0.42433(9) 0.0305(5) Uani 1 1 d . . . . .
H3 H 0.381114 0.521960 0.461170 0.037 Uiso 1 1 calc R U . . .
C4 C 0.37038(14) 0.49190(17) 0.37362(9) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.328543 0.437910 0.375255 0.033 Uiso 1 1 calc R U . . .
C5 C 0.40079(13) 0.52287(14) 0.32031(8) 0.0204(4) Uani 1 1 d . . . . .
C6 C 0.44611(14) 0.43569(15) 0.21550(8) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.44419(16) 0.34105(16) 0.19049(10) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.396471 0.295536 0.197451 0.037 Uiso 1 1 calc R U . . .
C8 C 0.51272(17) 0.31399(18) 0.15531(11) 0.0375(5) Uani 1 1 d . . . . .
H8 H 0.512318 0.249882 0.137207 0.045 Uiso 1 1 calc R U . . .
C9 C 0.58200(16) 0.38132(17) 0.14673(10) 0.0317(5) Uani 1 1 d . . . . .
H9 H 0.630078 0.363902 0.122928 0.038 Uiso 1 1 calc R U . . .
C10 C 0.58032(14) 0.47402(15) 0.17321(8) 0.0240(4) Uani 1 1 d . . . . .
C11A C 0.62756(19) 0.6655(2) 0.13640(11) 0.0229(6) Uani 0.806(5) 1 d D . P A 1
C12A C 0.67045(17) 0.71179(17) 0.09161(10) 0.0320(7) Uani 0.806(5) 1 d D . P A 1
H12A H 0.721950 0.681969 0.075687 0.038 Uiso 0.806(5) 1 calc R U P A 1
C13A C 0.63628(17) 0.80311(18) 0.07046(11) 0.0421(9) Uani 0.806(5) 1 d D . P A 1
H13A H 0.665917 0.838017 0.040925 0.051 Uiso 0.806(5) 1 calc R U P A 1
C14A C 0.55961(16) 0.8423(2) 0.09253(11) 0.0368(8) Uani 0.806(5) 1 d D . P A 1
H14A H 0.534065 0.903073 0.077335 0.044 Uiso 0.806(5) 1 calc R U P A 1
C15A C 0.51995(18) 0.7922(2) 0.13714(11) 0.0274(7) Uani 0.806(5) 1 d D . P A 1
H15A H 0.467259 0.819947 0.152725 0.033 Uiso 0.806(5) 1 calc R U P A 1
C11B C 0.6230(4) 0.6406(3) 0.13119(14) 0.030(3) Uani 0.194(5) 1 d D U P A 2
C12B C 0.6549(3) 0.6719(2) 0.07867(14) 0.033(3) Uani 0.194(5) 1 d D U P A 2
H12B H 0.701623 0.635855 0.061072 0.039 Uiso 0.194(5) 1 calc R U P A 2
C13B C 0.6170(2) 0.7576(2) 0.05224(14) 0.040(3) Uani 0.194(5) 1 d D U P A 2
H13B H 0.639530 0.782640 0.017099 0.049 Uiso 0.194(5) 1 calc R U P A 2
C14B C 0.5470(2) 0.8056(3) 0.07726(14) 0.035(3) Uani 0.194(5) 1 d D U P A 2
H14B H 0.518637 0.862287 0.058761 0.042 Uiso 0.194(5) 1 calc R U P A 2
C15B C 0.5182(3) 0.7704(4) 0.12973(14) 0.031(4) Uani 0.194(5) 1 d D U P A 2
H15B H 0.465726 0.800895 0.143935 0.037 Uiso 0.194(5) 1 calc R U P A 2
C16 C 0.65822(14) 0.55373(14) 0.30545(8) 0.0196(4) Uani 1 1 d . . . . .
H16 H 0.612544 0.505219 0.311511 0.024 Uiso 1 1 calc R U . . .
C17 C 0.74728(14) 0.53206(15) 0.32373(8) 0.0226(4) Uani 1 1 d . . . . .
H17 H 0.762190 0.470977 0.343459 0.027 Uiso 1 1 calc R U . . .
C18 C 0.81452(14) 0.60081(17) 0.31283(9) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.876767 0.585625 0.322465 0.032 Uiso 1 1 calc R U . . .
C19 C 0.78988(14) 0.69142(16) 0.28785(9) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.834898 0.739979 0.280439 0.029 Uiso 1 1 calc R U . . .
C20 C 0.69831(13) 0.71121(14) 0.27355(8) 0.0206(4) Uani 1 1 d . . . . .
C21 C 0.56700(14) 0.86110(14) 0.27413(8) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.56217(15) 0.95632(15) 0.29800(9) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.615117 0.997048 0.302354 0.032 Uiso 1 1 calc R U . . .
C23 C 0.48030(16) 0.99162(16) 0.31536(10) 0.0308(5) Uani 1 1 d . . . . .
H23 H 0.475594 1.057287 0.330950 0.037 Uiso 1 1 calc R U . . .
C24 C 0.40547(15) 0.92975(16) 0.30965(9) 0.0274(4) Uani 1 1 d . . . . .
H24 H 0.348221 0.952526 0.321227 0.033 Uiso 1 1 calc R U . . .
C25 C 0.41388(13) 0.83397(14) 0.28693(8) 0.0206(4) Uani 1 1 d . . . . .
C26 C 0.30445(13) 0.70744(14) 0.21768(8) 0.0214(4) Uani 1 1 d . . . . .
C27 C 0.21817(14) 0.70922(15) 0.18885(9) 0.0247(4) Uani 1 1 d . . . . .
H27 H 0.168380 0.738476 0.207007 0.030 Uiso 1 1 calc R U . . .
C28 C 0.20585(15) 0.66783(17) 0.13343(9) 0.0293(4) Uani 1 1 d . . . . .
H28 H 0.147583 0.668460 0.112923 0.035 Uiso 1 1 calc R U . . .
C29 C 0.27977(16) 0.62550(17) 0.10835(9) 0.0306(5) Uani 1 1 d . . . . .
H29 H 0.273178 0.596881 0.070259 0.037 Uiso 1 1 calc R U . . .
C30 C 0.36329(15) 0.62559(16) 0.13966(8) 0.0270(4) Uani 1 1 d . . . . .
H30 H 0.413835 0.596715 0.122126 0.032 Uiso 1 1 calc R U . . .
S1 S 0.11675(4) 0.53292(4) 0.34112(2) 0.03187(13) Uani 1 1 d . . . . .
C31 C 0.12961(18) 0.5720(2) 0.41811(11) 0.0402(6) Uani 1 1 d . . . . .
F1A F 0.2134(8) 0.5693(11) 0.4420(4) 0.052(2) Uani 0.49(3) 1 d . . P B 1
F2A F 0.0785(9) 0.5275(14) 0.4525(5) 0.081(4) Uani 0.49(3) 1 d . . P B 1
F3A F 0.1085(11) 0.6733(7) 0.4221(5) 0.067(3) Uani 0.49(3) 1 d . . P B 1
F1B F 0.2110(9) 0.5925(14) 0.4349(6) 0.077(3) Uani 0.51(3) 1 d . . P B 2
F2B F 0.1056(8) 0.4936(7) 0.4533(4) 0.069(2) Uani 0.51(3) 1 d . . P B 2
F3B F 0.0722(11) 0.6385(15) 0.4308(3) 0.082(4) Uani 0.51(3) 1 d . . P B 2
O1 O 0.02013(13) 0.5291(2) 0.33086(9) 0.0655(7) Uani 1 1 d . . . . .
O2 O 0.15886(13) 0.43583(14) 0.34165(8) 0.0434(4) Uani 1 1 d . . . . .
O3 O 0.16472(19) 0.60838(16) 0.31194(9) 0.0637(6) Uani 1 1 d . . . . .
S2 S 0.58543(3) 0.26105(4) 0.34585(2) 0.02321(11) Uani 1 1 d . . . . .
C32A C 0.5797(3) 0.3223(3) 0.41727(18) 0.0249(9) Uani 0.723(6) 1 d D . P C 1
F4A F 0.5735(5) 0.4216(5) 0.4122(4) 0.0455(10) Uani 0.723(6) 1 d D . P C 1
F5A F 0.6514(2) 0.3029(2) 0.45355(13) 0.0503(10) Uani 0.723(6) 1 d D . P C 1
F6A F 0.5081(2) 0.2909(3) 0.44367(11) 0.0674(12) Uani 0.723(6) 1 d D . P C 1
O4A O 0.6542(6) 0.3202(6) 0.3204(4) 0.0417(18) Uani 0.55(2) 1 d . . P C 1
O5A O 0.4951(5) 0.2696(8) 0.3206(2) 0.059(3) Uani 0.55(2) 1 d . . P C 1
O6A O 0.6137(10) 0.1635(10) 0.3608(7) 0.055(3) Uani 0.55(2) 1 d . . P C 1
C32B C 0.6149(11) 0.3210(10) 0.4156(7) 0.048(4) Uani 0.277(6) 1 d D U P C 2
F4B F 0.6977(7) 0.3519(6) 0.4211(4) 0.077(4) Uani 0.277(6) 1 d D U P C 2
F5B F 0.5919(13) 0.2654(8) 0.4587(4) 0.117(6) Uani 0.277(6) 1 d D U P C 2
F6B F 0.5603(16) 0.4016(14) 0.4216(11) 0.068(5) Uani 0.277(6) 1 d D U P C 2
O4B O 0.6185(13) 0.3307(7) 0.3063(4) 0.056(3) Uani 0.45(2) 1 d . . P C 2
O5B O 0.4898(7) 0.2462(8) 0.3385(10) 0.087(4) Uani 0.45(2) 1 d . . P C 2
O6B O 0.6343(9) 0.1680(12) 0.3534(8) 0.042(3) Uani 0.45(2) 1 d . . P C 2
S3 S 0.30528(4) 0.19885(5) 0.54964(2) 0.03434(14) Uani 1 1 d . . . . .
F7 F 0.30641(16) 0.39393(13) 0.53856(8) 0.0677(5) Uani 1 1 d . . . . .
F8 F 0.23024(18) 0.31708(14) 0.46826(7) 0.0747(7) Uani 1 1 d . . . . .
F9 F 0.17481(14) 0.33199(17) 0.55220(8) 0.0696(6) Uani 1 1 d . . . . .
O7 O 0.38001(16) 0.19124(17) 0.51286(9) 0.0594(6) Uani 1 1 d . . . . .
O8 O 0.23457(16) 0.12650(16) 0.53751(8) 0.0544(6) Uani 1 1 d . . . . .
O9 O 0.32808(14) 0.21635(15) 0.61064(7) 0.0459(5) Uani 1 1 d . . . . .
C33 C 0.2517(2) 0.3157(2) 0.52549(11) 0.0467(7) Uani 1 1 d . . . . .
N100 N 0.7424(4) 0.1346(4) 0.5705(3) 0.1345(19) Uani 1 1 d . . . . .
C101 C 0.6833(4) 0.1062(4) 0.5439(3) 0.0968(17) Uani 1 1 d . . . . .
C102 C 0.6054(5) 0.0685(4) 0.5105(3) 0.122(2) Uani 1 1 d . . . . .
H10A H 0.595719 -0.001827 0.520676 0.183 Uiso 1 1 calc R U . . .
H10B H 0.615226 0.073724 0.468614 0.183 Uiso 1 1 calc R U . . .
H10C H 0.551704 0.107917 0.519135 0.183 Uiso 1 1 calc R U . . .
C201 C -0.0359(6) -0.0034(6) 0.50598(19) 0.088(6) Uani 0.267(2) 1 d D U P D -1
H20A H -0.042577 -0.076063 0.510314 0.132 Uiso 0.267(2) 1 calc R U P D -1
H20B H 0.028411 0.013018 0.502491 0.132 Uiso 0.267(2) 1 calc R U P D -1
H20C H -0.071617 0.019047 0.470713 0.132 Uiso 0.267(2) 1 calc R U P D -1
O10A O -0.0659(4) 0.0431(4) 0.55328(17) 0.056(2) Uani 0.267(2) 1 d D U P D -1
H10D H -0.074628 0.104068 0.545687 0.084 Uiso 0.267(2) 1 calc R U P D -1
C211 C 0.0335(3) 0.0943(5) 0.4749(3) 0.066(4) Uani 0.233(2) 1 d D U P E -2
H21A H 0.031269 0.165203 0.485876 0.099 Uiso 0.233(2) 1 calc R U P E -2
H21B H 0.026841 0.088211 0.432094 0.099 Uiso 0.233(2) 1 calc R U P E -2
H21C H 0.091931 0.065563 0.489416 0.099 Uiso 0.233(2) 1 calc R U P E -2
O10B O -0.0348(3) 0.0446(5) 0.4985(3) 0.056(3) Uani 0.233(2) 1 d D U P E -2
H10E H -0.045497 0.071122 0.530694 0.083 Uiso 0.233(2) 1 calc R U 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'
Cr Cr 0.3209 0.6236 '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'
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'
S S 0.1246 0.1234 '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
N7 Cr1 N1 84.97(6) . . ?
N7 Cr1 N6 178.15(7) . . ?
N1 Cr1 N6 96.75(7) . . ?
N7 Cr1 N3 92.59(7) . . ?
N1 Cr1 N3 177.38(7) . . ?
N6 Cr1 N3 85.70(7) . . ?
N7 Cr1 N5 89.61(6) . . ?
N1 Cr1 N5 89.50(6) . . ?
N6 Cr1 N5 89.73(6) . . ?
N3 Cr1 N5 91.44(7) . . ?
N7 Cr1 N2 91.26(6) . . ?
N1 Cr1 N2 89.81(6) . . ?
N6 Cr1 N2 89.42(6) . . ?
N3 Cr1 N2 89.30(7) . . ?
N5 Cr1 N2 178.83(7) . . ?
C26 S4 C25 102.83(9) . . ?
C5 S5 C6 104.08(9) . . ?
C11B S6 C10 96.9(2) . . ?
C10 S6 C11A 103.29(12) . . ?
C20 S7 C21 104.58(9) . . ?
C5 N1 C1 117.76(16) . . ?
C5 N1 Cr1 124.05(12) . . ?
C1 N1 Cr1 118.19(13) . . ?
C10 N2 C6 116.50(17) . . ?
C10 N2 Cr1 121.80(13) . . ?
C6 N2 Cr1 121.43(13) . . ?
C11A N3 C15A 117.17(19) . . ?
C15B N3 C11B 116.1(2) . . ?
C15B N3 Cr1 123.27(18) . . ?
C11A N3 Cr1 124.49(14) . . ?
C15A N3 Cr1 117.25(15) . . ?
C11B N3 Cr1 118.94(15) . . ?
C25 N5 C21 116.78(16) . . ?
C25 N5 Cr1 121.36(13) . . ?
C21 N5 Cr1 121.79(13) . . ?
C26 N6 C30 117.34(17) . . ?
C26 N6 Cr1 124.04(12) . . ?
C30 N6 Cr1 118.59(14) . . ?
C20 N7 C16 117.57(16) . . ?
C20 N7 Cr1 123.55(12) . . ?
C16 N7 Cr1 118.01(13) . . ?
N1 C1 C2 122.88(19) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.90(19) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.15(19) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.99(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.28(17) . . ?
N1 C5 S5 121.17(14) . . ?
C4 C5 S5 116.45(15) . . ?
N2 C6 C7 123.03(19) . . ?
N2 C6 S5 122.62(14) . . ?
C7 C6 S5 114.30(16) . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 123.3(2) . . ?
N2 C10 S6 122.50(15) . . ?
C9 C10 S6 114.16(16) . . ?
N3 C11A C12A 123.7(2) . . ?
N3 C11A S6 120.49(17) . . ?
C12A C11A S6 115.81(18) . . ?
C11A C12A C13A 118.4(2) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A H12A 120.8 . . ?
C14A C13A C12A 119.5(2) . . ?
C14A C13A H13A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
C13A C14A C15A 119.1(2) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A N3 122.0(2) . . ?
C14A C15A H15A 119.0 . . ?
N3 C15A H15A 119.0 . . ?
C12B C11B N3 119.6(2) . . ?
C12B C11B S6 115.5(3) . . ?
N3 C11B S6 123.9(2) . . ?
C11B C12B C13B 118.4(2) . . ?
C11B C12B H12B 120.8 . . ?
C13B C12B H12B 120.8 . . ?
C14B C13B C12B 119.5(2) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C13B C14B C15B 119.1(2) . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B H14B 120.4 . . ?
N3 C15B C14B 125.9(3) . . ?
N3 C15B H15B 117.1 . . ?
C14B C15B H15B 117.1 . . ?
N7 C16 C17 122.54(18) . . ?
N7 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 118.90(18) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 119.01(19) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.28(19) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N7 C20 C19 122.28(18) . . ?
N7 C20 S7 121.64(14) . . ?
C19 C20 S7 116.07(15) . . ?
N5 C21 C22 122.50(19) . . ?
N5 C21 S7 122.93(15) . . ?
C22 C21 S7 114.41(16) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 118.58(19) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N5 C25 C24 122.59(18) . . ?
N5 C25 S4 122.59(14) . . ?
C24 C25 S4 114.65(16) . . ?
N6 C26 C27 122.58(18) . . ?
N6 C26 S4 120.45(14) . . ?
C27 C26 S4 116.92(15) . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 118.94(19) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 118.83(19) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N6 C30 C29 123.1(2) . . ?
N6 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
O3 S1 O1 117.99(16) . . ?
O3 S1 O2 114.53(14) . . ?
O1 S1 O2 113.21(14) . . ?
O3 S1 C31 103.10(13) . . ?
O1 S1 C31 101.90(12) . . ?
O2 S1 C31 103.37(11) . . ?
F1B C31 F3B 114.3(9) . . ?
F2A C31 F1A 108.0(9) . . ?
F1B C31 F2B 105.2(8) . . ?
F3B C31 F2B 101.2(6) . . ?
F2A C31 F3A 105.6(6) . . ?
F1A C31 F3A 101.9(7) . . ?
F1B C31 S1 112.9(6) . . ?
F2A C31 S1 115.7(4) . . ?
F3B C31 S1 112.9(4) . . ?
F1A C31 S1 115.1(5) . . ?
F2B C31 S1 109.3(5) . . ?
F3A C31 S1 109.2(5) . . ?
O6A S2 O5A 115.4(7) . . ?
O4B S2 O5B 113.5(6) . . ?
O6A S2 O4A 113.7(6) . . ?
O5A S2 O4A 117.2(4) . . ?
O4B S2 O6B 117.1(8) . . ?
O5B S2 O6B 112.2(7) . . ?
O4B S2 C32B 101.7(6) . . ?
O5B S2 C32B 110.1(9) . . ?
O6B S2 C32B 100.7(8) . . ?
O6A S2 C32A 103.1(7) . . ?
O5A S2 C32A 103.3(3) . . ?
O4A S2 C32A 101.1(4) . . ?
F6A C32A F5A 106.2(4) . . ?
F6A C32A F4A 107.7(4) . . ?
F5A C32A F4A 107.2(5) . . ?
F6A C32A S2 110.7(3) . . ?
F5A C32A S2 112.9(3) . . ?
F4A C32A S2 111.8(4) . . ?
F4B C32B F5B 113.8(17) . . ?
F4B C32B F6B 107.5(15) . . ?
F5B C32B F6B 101.0(13) . . ?
F4B C32B S2 113.5(9) . . ?
F5B C32B S2 111.0(11) . . ?
F6B C32B S2 109.3(16) . . ?
O7 S3 O9 116.37(14) . . ?
O7 S3 O8 114.52(14) . . ?
O9 S3 O8 114.75(12) . . ?
O7 S3 C33 102.56(13) . . ?
O9 S3 C33 103.03(12) . . ?
O8 S3 C33 102.92(14) . . ?
F8 C33 F9 107.2(3) . . ?
F8 C33 F7 108.0(2) . . ?
F9 C33 F7 106.6(2) . . ?
F8 C33 S3 112.5(2) . . ?
F9 C33 S3 111.4(2) . . ?
F7 C33 S3 111.0(2) . . ?
N100 C101 C102 178.7(7) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O10A C201 H20A 109.5 . . ?
O10A C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
O10A C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C201 O10A H10D 109.5 . . ?
O10B C211 H21A 109.5 . . ?
O10B C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
O10B C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C211 O10B H10E 109.5 . . ?
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
Cr1 N7 2.0639(16) . ?
Cr1 N1 2.0723(16) . ?
Cr1 N6 2.0785(16) . ?
Cr1 N3 2.0852(17) . ?
Cr1 N5 2.0868(16) . ?
Cr1 N2 2.1006(16) . ?
S4 C26 1.7636(19) . ?
S4 C25 1.766(2) . ?
S5 C5 1.7632(19) . ?
S5 C6 1.769(2) . ?
S6 C11B 1.591(3) . ?
S6 C10 1.769(2) . ?
S6 C11A 1.792(3) . ?
S7 C20 1.757(2) . ?
S7 C21 1.759(2) . ?
N1 C5 1.348(2) . ?
N1 C1 1.357(2) . ?
N2 C10 1.359(3) . ?
N2 C6 1.362(3) . ?
N3 C15B 1.238(4) . ?
N3 C11A 1.327(3) . ?
N3 C15A 1.387(3) . ?
N3 C11B 1.488(4) . ?
N5 C25 1.358(3) . ?
N5 C21 1.367(3) . ?
N6 C26 1.346(3) . ?
N6 C30 1.357(2) . ?
N7 C20 1.342(2) . ?
N7 C16 1.363(2) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C6 C7 1.385(3) . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C11A C12A 1.384(3) . ?
C12A C13A 1.392(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.370(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.381(3) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C11B C12B 1.384(3) . ?
C12B C13B 1.392(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.370(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.381(3) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.386(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C26 C27 1.392(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
S1 O3 1.421(2) . ?
S1 O1 1.427(2) . ?
S1 O2 1.4356(19) . ?
S1 C31 1.834(3) . ?
C31 F1B 1.264(12) . ?
C31 F2A 1.271(9) . ?
C31 F3B 1.272(8) . ?
C31 F1A 1.316(11) . ?
C31 F2B 1.379(9) . ?
C31 F3A 1.391(8) . ?
S2 O6A 1.401(13) . ?
S2 O4B 1.406(9) . ?
S2 O5A 1.418(7) . ?
S2 O5B 1.421(10) . ?
S2 O4A 1.437(7) . ?
S2 O6B 1.439(12) . ?
S2 C32B 1.812(16) . ?
S2 C32A 1.833(4) . ?
C32A F6A 1.317(5) . ?
C32A F5A 1.324(4) . ?
C32A F4A 1.333(7) . ?
C32B F4B 1.285(14) . ?
C32B F5B 1.296(13) . ?
C32B F6B 1.355(17) . ?
S3 O7 1.432(2) . ?
S3 O9 1.4323(17) . ?
S3 O8 1.4330(19) . ?
S3 C33 1.816(3) . ?
F7 C33 1.340(3) . ?
F8 C33 1.326(3) . ?
F9 C33 1.339(4) . ?
N100 C101 1.097(7) . ?
C101 C102 1.426(8) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C201 O10A 1.347(6) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
O10A H10D 0.8400 . ?
C211 O10B 1.347(6) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
O10B H10E 0.8400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O9 0.95 2.35 3.245(3) 157.1 3_666 yes
C2 H2 F6A^a 0.95 2.44 3.332(3) 157.2 3_666 yes
C2 H2 F5B^b 0.95 2.60 3.320(9) 132.8 3_666 yes
C4 H4 O2 0.95 2.56 3.239(3) 128.1 . yes
C7 H7 O3 0.95 2.66 3.492(3) 146.8 2_545 yes
C9 H9 O8 0.95 2.57 3.470(3) 158.5 4_665 yes
C12A^a H12A^a F5A^a 0.95 2.59 3.128(4) 116.5 2_655 yes
C14A^a H14A^a F2A^a 0.95 2.41 3.319(9) 159.9 2 yes
C15A^a H15A^a O2 0.95 2.43 3.318(3) 156.2 2 yes
C14B^b H14B^b F2B^b 0.95 2.53 3.408(10) 153.1 2 yes
C15B^b H15B^b O2 0.95 2.61 3.511(4) 159.2 2 yes
C16 H16 O4A^a 0.95 2.55 3.135(9) 120.2 . yes
C16 H16 O4B^b 0.95 2.33 3.033(10) 130.0 . yes
C17 H17 O4A^a 0.95 2.60 3.140(8) 116.7 . yes
C17 H17 F4B^b 0.95 2.61 3.388(12) 139.7 . yes
C19 H19 O4A^a 0.95 2.56 3.167(8) 122.2 2_655 yes
C19 H19 O4B^b 0.95 2.46 3.208(12) 135.6 2_655 yes
C22 H22 O6A^a 0.95 2.59 3.183(14) 120.6 1_565 yes
C22 H22 O6B^b 0.95 2.57 3.245(17) 128.3 1_565 yes
C27 H27 O5A^a 0.95 2.48 3.236(9) 136.1 2 yes
C27 H27 O5B^b 0.95 2.49 3.123(10) 124.2 2 yes
C29 H29 O8 0.95 2.49 3.328(3) 147.0 2 yes
C30 H30 O10A^a 0.95 2.47 3.213(6) 134.9 4_665 yes
C211^b H21C^b O8 0.98 2.44 3.231(6) 137.0 . yes
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
C5 N1 C1 C2 -2.5(3) . . . . ?
Cr1 N1 C1 C2 176.44(15) . . . . ?
N1 C1 C2 C3 1.7(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C1 N1 C5 C4 1.4(3) . . . . ?
Cr1 N1 C5 C4 -177.50(15) . . . . ?
C1 N1 C5 S5 177.70(14) . . . . ?
Cr1 N1 C5 S5 -1.2(2) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C3 C4 C5 S5 -175.99(17) . . . . ?
C6 S5 C5 N1 48.48(18) . . . . ?
C6 S5 C5 C4 -134.99(16) . . . . ?
C10 N2 C6 C7 -1.4(3) . . . . ?
Cr1 N2 C6 C7 172.76(16) . . . . ?
C10 N2 C6 S5 -178.88(14) . . . . ?
Cr1 N2 C6 S5 -4.7(2) . . . . ?
C5 S5 C6 N2 -45.01(18) . . . . ?
C5 S5 C6 C7 137.33(16) . . . . ?
N2 C6 C7 C8 0.0(3) . . . . ?
S5 C6 C7 C8 177.65(19) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C6 N2 C10 C9 1.9(3) . . . . ?
Cr1 N2 C10 C9 -172.23(16) . . . . ?
C6 N2 C10 S6 -175.16(14) . . . . ?
Cr1 N2 C10 S6 10.7(2) . . . . ?
C8 C9 C10 N2 -1.0(3) . . . . ?
C8 C9 C10 S6 176.30(18) . . . . ?
C11B S6 C10 N2 -61.8(2) . . . . ?
C11A S6 C10 N2 -53.89(19) . . . . ?
C11B S6 C10 C9 120.9(2) . . . . ?
C11A S6 C10 C9 128.78(18) . . . . ?
C15A N3 C11A C12A 0.9(4) . . . . ?
Cr1 N3 C11A C12A -166.8(2) . . . . ?
C15A N3 C11A S6 -179.2(2) . . . . ?
Cr1 N3 C11A S6 13.2(3) . . . . ?
C10 S6 C11A N3 40.3(3) . . . . ?
C10 S6 C11A C12A -139.7(2) . . . . ?
N3 C11A C12A C13A 1.0(4) . . . . ?
S6 C11A C12A C13A -179.0(2) . . . . ?
C11A C12A C13A C14A -2.8(4) . . . . ?
C12A C13A C14A C15A 2.7(4) . . . . ?
C13A C14A C15A N3 -0.8(4) . . . . ?
C11A N3 C15A C14A -1.0(4) . . . . ?
Cr1 N3 C15A C14A 167.6(2) . . . . ?
C15B N3 C11B C12B 12.4(6) . . . . ?
Cr1 N3 C11B C12B 178.2(3) . . . . ?
C15B N3 C11B S6 -179.3(4) . . . . ?
Cr1 N3 C11B S6 -13.5(5) . . . . ?
C10 S6 C11B C12B -129.2(4) . . . . ?
C10 S6 C11B N3 62.1(4) . . . . ?
N3 C11B C12B C13B -4.5(7) . . . . ?
S6 C11B C12B C13B -173.7(4) . . . . ?
C11B C12B C13B C14B -2.9(6) . . . . ?
C12B C13B C14B C15B 2.9(6) . . . . ?
C11B N3 C15B C14B -13.3(7) . . . . ?
Cr1 N3 C15B C14B -178.5(4) . . . . ?
C13B C14B C15B N3 6.2(8) . . . . ?
C20 N7 C16 C17 -3.1(3) . . . . ?
Cr1 N7 C16 C17 166.57(14) . . . . ?
N7 C16 C17 C18 -2.6(3) . . . . ?
C16 C17 C18 C19 4.5(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C16 N7 C20 C19 7.1(3) . . . . ?
Cr1 N7 C20 C19 -161.98(14) . . . . ?
C16 N7 C20 S7 -173.97(13) . . . . ?
Cr1 N7 C20 S7 17.0(2) . . . . ?
C18 C19 C20 N7 -5.3(3) . . . . ?
C18 C19 C20 S7 175.75(15) . . . . ?
C21 S7 C20 N7 35.96(17) . . . . ?
C21 S7 C20 C19 -145.05(15) . . . . ?
C25 N5 C21 C22 1.2(3) . . . . ?
Cr1 N5 C21 C22 -175.88(14) . . . . ?
C25 N5 C21 S7 -173.85(13) . . . . ?
Cr1 N5 C21 S7 9.0(2) . . . . ?
C20 S7 C21 N5 -50.48(17) . . . . ?
C20 S7 C21 C22 134.08(15) . . . . ?
N5 C21 C22 C23 -2.3(3) . . . . ?
S7 C21 C22 C23 173.21(17) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C21 N5 C25 C24 0.5(3) . . . . ?
Cr1 N5 C25 C24 177.64(15) . . . . ?
C21 N5 C25 S4 -174.53(13) . . . . ?
Cr1 N5 C25 S4 2.6(2) . . . . ?
C23 C24 C25 N5 -1.2(3) . . . . ?
C23 C24 C25 S4 174.18(17) . . . . ?
C26 S4 C25 N5 -51.27(17) . . . . ?
C26 S4 C25 C24 133.32(15) . . . . ?
C30 N6 C26 C27 2.0(3) . . . . ?
Cr1 N6 C26 C27 -175.69(15) . . . . ?
C30 N6 C26 S4 179.25(15) . . . . ?
Cr1 N6 C26 S4 1.5(2) . . . . ?
C25 S4 C26 N6 48.50(18) . . . . ?
C25 S4 C26 C27 -134.12(16) . . . . ?
N6 C26 C27 C28 -1.5(3) . . . . ?
S4 C26 C27 C28 -178.77(16) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C26 N6 C30 C29 -1.5(3) . . . . ?
Cr1 N6 C30 C29 176.39(17) . . . . ?
C28 C29 C30 N6 0.3(3) . . . . ?
O3 S1 C31 F1B -48.9(10) . . . . ?
O1 S1 C31 F1B -171.7(10) . . . . ?
O2 S1 C31 F1B 70.6(10) . . . . ?
O3 S1 C31 F2A 167.3(11) . . . . ?
O1 S1 C31 F2A 44.5(11) . . . . ?
O2 S1 C31 F2A -73.2(11) . . . . ?
O3 S1 C31 F3B 82.6(12) . . . . ?
O1 S1 C31 F3B -40.2(12) . . . . ?
O2 S1 C31 F3B -157.9(12) . . . . ?
O3 S1 C31 F1A -65.6(7) . . . . ?
O1 S1 C31 F1A 171.6(7) . . . . ?
O2 S1 C31 F1A 53.9(7) . . . . ?
O3 S1 C31 F2B -165.6(6) . . . . ?
O1 S1 C31 F2B 71.6(6) . . . . ?
O2 S1 C31 F2B -46.0(6) . . . . ?
O3 S1 C31 F3A 48.3(8) . . . . ?
O1 S1 C31 F3A -74.5(8) . . . . ?
O2 S1 C31 F3A 167.8(8) . . . . ?
O6A S2 C32A F6A -73.9(7) . . . . ?
O5A S2 C32A F6A 46.6(6) . . . . ?
O4A S2 C32A F6A 168.3(5) . . . . ?
O6A S2 C32A F5A 45.0(8) . . . . ?
O5A S2 C32A F5A 165.6(6) . . . . ?
O4A S2 C32A F5A -72.8(6) . . . . ?
O6A S2 C32A F4A 166.1(8) . . . . ?
O5A S2 C32A F4A -73.4(7) . . . . ?
O4A S2 C32A F4A 48.3(7) . . . . ?
O4B S2 C32B F4B -48.4(13) . . . . ?
O5B S2 C32B F4B -169.0(11) . . . . ?
O6B S2 C32B F4B 72.4(12) . . . . ?
O4B S2 C32B F5B -178.0(14) . . . . ?
O5B S2 C32B F5B 61.4(15) . . . . ?
O6B S2 C32B F5B -57.1(14) . . . . ?
O4B S2 C32B F6B 71.5(14) . . . . ?
O5B S2 C32B F6B -49.1(14) . . . . ?
O6B S2 C32B F6B -167.6(13) . . . . ?
O7 S3 C33 F8 54.8(3) . . . . ?
O9 S3 C33 F8 176.0(2) . . . . ?
O8 S3 C33 F8 -64.4(3) . . . . ?
O7 S3 C33 F9 175.1(2) . . . . ?
O9 S3 C33 F9 -63.7(2) . . . . ?
O8 S3 C33 F9 55.9(2) . . . . ?
O7 S3 C33 F7 -66.4(2) . . . . ?
O9 S3 C33 F7 54.9(2) . . . . ?
O8 S3 C33 F7 174.47(19) . . . . ?
