data_24nm08003
_audit_creation_date               2024-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C108 H124 F4 N8 O4 S7'
_chemical_formula_sum              'C108 H124 F4 N8 O4 S7'
_chemical_formula_weight           1898.69
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0000 0.0000 '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'
 'F' 'F' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     14.640(3)
_cell_length_b                     19.170(4)
_cell_length_c                     19.730(4)
_cell_angle_alpha                  75.00(3)
_cell_angle_beta                   70.00(3)
_cell_angle_gamma                  87.00(3)
_cell_volume                       5022(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      7000
_cell_measurement_temperature      77.00
_cell_measurement_theta_max        1.354
_cell_measurement_theta_min        0.08
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.000
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              b
_exptl_crystal_density_diffrn      1.256
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         b
_exptl_crystal_F_000               788
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.2333
_diffrn_reflns_av_unetI/netI       0.2424
_diffrn_reflns_Laue_measured_fraction_full  0.797
_diffrn_reflns_Laue_measured_fraction_max  0.797
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              23106
_diffrn_reflns_point_group_measured_fraction_full  0.797
_diffrn_reflns_point_group_measured_fraction_max  0.797
_diffrn_reflns_theta_full          0.677
_diffrn_reflns_theta_max           0.677
_diffrn_reflns_theta_min           0.040
_diffrn_ambient_temperature        77.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.797
_diffrn_measured_fraction_theta_max  0.797
_diffrn_measurement_device_type    'JEOL 2100 PLUS'
_diffrn_measurement_method         'Micro ED'
_diffrn_radiation_type             Electron
_diffrn_radiation_wavelength       0.02508
_diffrn_source                     Electron
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3483
_reflns_number_total               7000
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.305
_refine_diff_density_min           -0.259
_refine_diff_density_rms           0.060
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.639
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       498
_refine_ls_number_reflns           7000
_refine_ls_number_restraints       191
_refine_ls_R_factor_all            0.3483
_refine_ls_R_factor_gt             0.2633
_refine_ls_restrained_S_all        1.634
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.5338
_refine_ls_wR_factor_ref           0.5844
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01D-C00D
 1.54 with sigma of 0.02
 C02U-C021
 1.54 with sigma of 0.02
 C5-C2 = C9-C2 = C7-C1 = C7-C12
 1.45 with sigma of 0.02
 C16-C1Q = C1R-C1S
 1.52 with sigma of 0.02
 C1Q-C1R
 1.47 with sigma of 0.02
 C14-C1 = C7-C1 = C7-C12 = C9-C2 = C5-C2 = C6-C5
 1.43 with sigma of 0.02
 S3-C12 = S3-C14 = S1-C9 = S1-C6
 1.78 with sigma of 0.02
 C1R-C1Q = C1R-C1C = C1S-C1R = C1H-C1C
 1.54 with sigma of 0.02
 C1U-C1V = C1V-C1W = C1W-C1X = C1X-C1Y
 1.52 with sigma of 0.02
 C21-C13 = C1Y-C13
 1.54 with sigma of 0.02
 C18-C19 = C1A-C1B
 1.52 with sigma of 0.02
 C23-C1Y
 1.54 with sigma of 0.02
 C1Y-C23
 1.54 with sigma of 0.02
 C23-C1Y = C1Y-C1X = C1Y-C13 = C21-C13
 1.54 with sigma of 0.02
 C19-C1A
 1.47 with sigma of 0.02
 C1J-C1K = C1K-C1L
 1.52 with sigma of 0.02
 C17-C1D = C1D-C1E = C1E-C1F = C1F-C1M = C1M-C1N = C1N-C1O
 1.52 with sigma of 0.02
 C1O-C1J
 1.54 with sigma of 0.02
 O11-C4
 1.43 with sigma of 0.02
 C1C-C1H = C1I-C1P
 1.52 with sigma of 0.02
 C1H-C1I
 1.47 with sigma of 0.02
 O11-C1S = O11-C4
 1.43 with sigma of 0.02
 O13-C23 = O13-C10
 1.4 with sigma of 0.02
 C1R-C1Q = C1S-C1R = C1R-C1C = C1I-C1H = C1H-C1C = C1P-C1I
 1.54 with sigma of 0.02
 C1S-C1R = C1R-C1C
 1.54 with sigma of 0.02
 C02B-C021
 1.54 with sigma of 0.02
 C01I-C01C
 1.54 with sigma of 0.02
 C1Y-C13 = C21-C13
 1.54 with sigma of 0.02
 C026-C01T = C01B-C011
 1.43 with sigma of 0.02
 C021-C013 = C02B-C021 = C02U-C021
 1.54 with sigma of 0.02
 N014-C013
 1.42 with sigma of 0.02
 C021-C013
 1.54 with sigma of 0.02
 C02L-C02K = C02K-C02H = C031-C02H = C02X-C02L = C15-C031
 1.54 with sigma of 0.02
 C00O-C00I = C00S-C00I
 1.4 with sigma of 0.02
 C20-C029
 1.54 with sigma of 0.02
 H20A-C029
 2.065 with sigma of 0.02
 H20A-S001
 3.455 with sigma of 0.02
 C16-C1R = C1Q-C1S
 2.5 with sigma of 0.04
 C1R-O11
 2.5 with sigma of 0.04
 C1W-C1Y
 2.53 with sigma of 0.04
 C18-C1A = C19-C1B
 2.5 with sigma of 0.04
 C1J-C1L
 2.54 with sigma of 0.04
 C1D-C1F = C1F-C1N
 2.55 with sigma of 0.04
 C17-C1E
 2.53 with sigma of 0.04
 C1E-C1M = C1M-C1O
 2.54 with sigma of 0.04
 C1C-C1I = C1H-C1P
 2.5 with sigma of 0.04
 C1U-C1W = C1V-C1X
 2.54 with sigma of 0.04
 C23-C13
 2.5 with sigma of 0.04
 C1R-C1H
 2.27 with sigma of 0.04
 C1S-C1C
 2.1 with sigma of 0.04
 C1H-H1PA
 3.317 with sigma of 0.04
 C1I-H1PA
 2.057 with sigma of 0.04
 H16A-C1Q
 2.053 with sigma of 0.04
 C1R-H16A
 3.31 with sigma of 0.04
 C1Q-C1C
 2.46 with sigma of 0.04
 C13-H21A
 2.066 with sigma of 0.04
 C1Y-H21A
 3.088 with sigma of 0.04
 H17A-C1F
 3.952 with sigma of 0.04
 C1Y-C21
 2.6 with sigma of 0.04
 H1UA-C1V
 2.05 with sigma of 0.04
 H1UA-C1W
 3.266 with sigma of 0.04
 C02U-C02B
 2.5 with sigma of 0.04
 C02B-C013
 2.5 with sigma of 0.04
 H021-C013
 2 with sigma of 0.04
 H021-C02U
 2 with sigma of 0.04
 H021-C02B
 2 with sigma of 0.04
 H1Y-C23
 2 with sigma of 0.04
 H1Y-C13
 2 with sigma of 0.04
 H1Y-C1X
 2 with sigma of 0.04
 C16-C1Q \\sim C1Q-C1R \\sim C1R-C1S
 with sigma of 0.02
 C16-C1R \\sim C1Q-C1S
 with sigma of 0.04
 C1V-C1X \\sim C1U-C1W \\sim C1W-C1Y
 with sigma of 0.04
 C18-C1A \\sim C19-C1B
 with sigma of 0.04
 C1U-C1V \\sim C1V-C1W \\sim C1W-C1X \\sim C1X-C1Y
 with sigma of 0.02
 C18-C19 \\sim C19-C1A \\sim C1A-C1B
 with sigma of 0.02
 C1J-C1K \\sim C1K-C1L
 with sigma of 0.02
 C17-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1M \\sim C1M-C1N \\sim C1N-C1O
 with sigma of 0.02
 C17-C1E \\sim C1E-C1M \\sim C1D-C1F \\sim C1F-C1N \\sim C1M-C1O
 with sigma of 0.02
 C1C-C1H \\sim C1H-C1I \\sim C1I-C1P
 with sigma of 0.02
 C1C-C1I \\sim C1H-C1P
 with sigma of 0.04
 C1X-C23 \\sim C23-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C16 \\sim C1Q \\sim C1R \\sim C1S: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C1U \\sim C1V \\sim C1W \\sim C1X \\sim C1Y: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C18 \\sim C19 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C1G: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1J \\sim C1K \\sim C1L: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C17 \\sim C1D \\sim C1E \\sim C1F \\sim C1M \\sim C1N \\sim C1O: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1C \\sim C1H \\sim C1I \\sim C1P: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C16, C1Q, C1R, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C19, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1U, C1V, C1W, C1X, C1Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C1D, C1E, C1F, C1M, C1N, C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1C, C1H, C1I, C1P
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Uiso: C013(0.13) C18(0.3) C19(0.3) C1A(0.13) C17(0.3) C1D(0.3) C1E(0.3)
 C1F(0.3) C1M(0.3) C1N(0.3) C1O(0.3) C23(0.3) C1C(0.3) H1CA(0.3) C1H(0.3)
 C1I(0.3) C1P(0.3) C16(0.3) C1Q(0.3) C1R(0.3) C21(0.3) C13(0.3) C1U(0.3)
 C1V(0.3) C1W(0.3) C1X(0.3)
6.a Ternary CH refined with riding coordinates:
 C021(H021), C025(H025), C1R(H1R), C1Y(H1Y)
6.b Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C013(H01A,H01B), C01M(H01C,H01E), C01N(H01F,H01G), C024(H02A,
 H02B), C029(H02C,H02D), C02A(H02E,H02F), C02B(H02G,H02H), C02H(H02I,H02J),
 C02J(H02K,H02L), C02K(H02M,H02N), C02L(H02O,H02P), C02O(H02Q,H02R), C02U(H02Y,
 H), C02X(H02Z,HA), C02Z(H02,HB), C031(H03A,H03B), C19(H19A,H19B), C1A(H1AA,
 H1AB), C1B(H1BA,H1BB), C1G(H1GA,H1GB), C1J(H1JA,H1JB), C1K(H1KA,H1KB),
 C1L(H1LA,H1LB), C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1M(H1MA,H1MB),
  C1N(H1NA,H1NB), C1O(H1OA,H1OB), C23(H23A,H23B), C1C(H1CA,H1CB), C1H(H1HA,
 H1HB), C1I(H1IA,H1IB), C1Q(H1QA,H1QB), C1S(H1SA,H1SB), C13(H13A,H13B),
 C1V(H1VA,H1VB), C1W(H1WA,H1WB), C1X(H1XA,H1XB)
6.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00V(H00V), C00W(H00W), C010(H010), C01D(H01D), C01R(H01R),
 C2(H2), C7(H7), C9(H9), C12(H12)
6.d Fitted hexagon refined as free rotating group:
 C14(C10,C5,C6,C4,C1)
6.e Idealised Me refined as rotating group:
 C02P(H02S,H02T,H02U), C02S(H02V,H02W,H02X), C15(H15A,H15B,H15C), C18(H18A,
 H18B,H18C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C1P(H1PA,H1PB,H1PC),
 C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C1U(H1UA,H1UB,H1UC)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 S001 S 0.5283(9) 0.4494(4) 0.7761(5) 0.027(3) Uiso 1 1 d D . . . .
 S002 S 0.2980(9) 0.4507(5) 0.4200(5) 0.031(3) Uiso 1 1 d . . . . .
 S003 S 0.6424(10) 0.0684(5) 0.5037(5) 0.031(3) Uiso 1 1 d . . . . .
 S004 S 0.4561(9) 0.2044(5) 0.4040(5) 0.029(3) Uiso 1 1 d . . . . .
 S005 S 0.3818(9) 0.5339(5) 0.6205(5) 0.030(3) Uiso 1 1 d . . . . .
 C007 C 0.4925(19) 0.5345(9) 0.7842(10) 0.030(5) Uiso 1 1 d . . . . .
 C008 C 0.4240(17) 0.4532(9) 0.6106(9) 0.019(5) Uiso 1 1 d . . . . .
 C009 C 0.467(2) 0.4175(10) 0.6625(11) 0.035(6) Uiso 1 1 d . . . . .
 C00A C 0.4717(18) 0.3449(9) 0.5951(10) 0.027(5) Uiso 1 1 d . . . . .
 C00B C 0.4311(19) 0.5209(10) 0.6901(10) 0.033(5) Uiso 1 1 d . . . . .
 C00C C 0.4770(19) 0.4591(9) 0.7090(10) 0.029(5) Uiso 1 1 d . . . . .
 C00D C 0.658(2) 0.5005(11) 0.9494(12) 0.055(7) Uiso 1 1 d D . . . .
 C00E C 0.4733(17) 0.2412(8) 0.4685(9) 0.015(5) Uiso 1 1 d . . . . .
 C00F C 0.3843(17) 0.4155(8) 0.5096(9) 0.016(5) Uiso 1 1 d . . . . .
 C00G C 0.5325(18) 0.2004(9) 0.5077(10) 0.024(5) Uiso 1 1 d . . . . .
 F00H F 0.964(2) -0.2651(10) 0.6198(11) 0.055(6) Uiso 1 1 d . . . . .
 C00I C 0.816(2) -0.1860(9) 0.4680(11) 0.043(6) Uiso 1 1 d D . . . .
 O00J O 0.6247(19) 0.4378(10) 0.8722(10) 0.045(5) Uiso 1 1 d . . . . .
 N00K N 0.3365(18) 0.4684(9) 0.4818(9) 0.030(5) Uiso 1 1 d . . . . .
 C00L C 0.6168(19) 0.4901(10) 0.8962(10) 0.033(6) Uiso 1 1 d . . . . .
 C00M C 0.569(2) 0.1398(10) 0.4836(11) 0.041(6) Uiso 1 1 d . . . . .
 N00N N 0.4989(17) 0.3511(9) 0.6512(9) 0.029(5) Uiso 1 1 d . . . . .
 C00O C 0.819(2) -0.1482(9) 0.5186(10) 0.033(5) Uiso 1 1 d D . . . .
 C00P C 0.6247(18) 0.0316(9) 0.4352(10) 0.025(5) Uiso 1 1 d . . . . .
 C00Q C 0.532(2) 0.2962(10) 0.7120(11) 0.044(6) Uiso 1 1 d . . . . .
 H00A H 0.593177 0.274222 0.687610 0.053 Uiso 1 1 calc R U . . .
 H00B H 0.544413 0.321856 0.745757 0.053 Uiso 1 1 calc R U . . .
 C00R C 0.437(2) 0.5670(10) 0.7330(11) 0.037(6) Uiso 1 1 d . . . . .
 C00S C 0.8634(18) -0.2516(9) 0.4758(11) 0.034(6) Uiso 1 1 d D . . . .
 H00S H 0.865801 -0.280083 0.442390 0.040 Uiso 1 1 calc R U . . .
 N00T N 0.3462(18) 0.3724(9) 0.4234(10) 0.034(5) Uiso 1 1 d . . . . .
 C00U C 0.910(2) -0.2407(11) 0.5792(12) 0.045(6) Uiso 1 1 d . . . . .
 C00V C 0.5096(18) 0.5685(10) 0.8321(10) 0.028(5) Uiso 1 1 d . . . . .
 H00V H 0.484565 0.615580 0.827526 0.033 Uiso 1 1 calc R U . . .
 C00W C 0.867(2) -0.1735(13) 0.5712(13) 0.067(8) Uiso 1 1 d . . . . .
 H00W H 0.869864 -0.143752 0.602129 0.080 Uiso 1 1 calc R U . . .
 C00X C 0.535(2) 0.1341(10) 0.4226(11) 0.040(6) Uiso 1 1 d . . . . .
 C00Z C 0.4266(18) 0.4065(9) 0.5656(10) 0.024(5) Uiso 1 1 d . . . . .
 C010 C 0.665(2) -0.0307(12) 0.4210(13) 0.060(7) Uiso 1 1 d . . . . .
 H010 H 0.645918 -0.042705 0.383718 0.072 Uiso 1 1 calc R U . . .
 C011 C 0.728(2) -0.1666(11) 0.3721(12) 0.047(6) Uiso 1 1 d D . . . .
 C012 C 0.904(2) -0.2756(11) 0.5255(12) 0.049(7) Uiso 1 1 d . . . . .
 C013 C 0.612(2) 0.2078(17) 0.5917(16) 0.130 Uiso 1 1 d D U . . .
 H01A H 0.620838 0.155633 0.594577 0.156 Uiso 1 1 calc R U . . .
 H01B H 0.588332 0.212969 0.643470 0.156 Uiso 1 1 calc R U . . .
 N014 N 0.5397(17) 0.2311(9) 0.5596(9) 0.031(5) Uiso 1 1 d D . . . .
 C015 C 0.672(2) -0.1315(11) 0.3309(12) 0.048(7) Uiso 1 1 d . . . . .
 O016 O 0.7539(19) -0.0352(10) 0.5437(10) 0.049(5) Uiso 1 1 d . . . . .
 N017 N 0.788(2) -0.2852(13) 0.3424(13) 0.073(7) Uiso 1 1 d . . . . .
 C018 C 0.3932(18) 0.3590(9) 0.4778(10) 0.023(5) Uiso 1 1 d . . . . .
 C01A C 0.764(3) -0.2324(16) 0.3571(15) 0.084(9) Uiso 1 1 d . . . . .
 C01B C 0.759(2) -0.1438(10) 0.4243(11) 0.043(6) Uiso 1 1 d D . . . .
 C01C C 0.7629(19) -0.0822(10) 0.5076(10) 0.035(6) Uiso 1 1 d D . . . .
 C01D C 0.727(2) 0.4528(13) 0.9788(13) 0.064(7) Uiso 1 1 d D . . . .
 H01D H 0.749218 0.410117 0.963286 0.077 Uiso 1 1 calc R U . . .
 C01E C 0.5666(18) 0.0740(9) 0.3984(10) 0.025(5) Uiso 1 1 d . . . . .
 F01F F 0.950(2) -0.3370(11) 0.5310(11) 0.062(6) Uiso 1 1 d . . . . .
 C01G C 0.450(2) 0.6897(10) 0.9006(11) 0.038(6) Uiso 1 1 d . . . . .
 C01I C 0.724(2) -0.0811(11) 0.4447(11) 0.042(6) Uiso 1 1 d D . . . .
 C01J C 0.4906(19) 0.2896(9) 0.5538(10) 0.028(5) Uiso 1 1 d . . . . .
 C01L C 0.4401(18) 0.2969(9) 0.4997(10) 0.025(5) Uiso 1 1 d . . . . .
 C01M C 0.394(2) 0.6403(10) 0.7217(12) 0.041(6) Uiso 1 1 d . . . . .
 H01C H 0.423254 0.665703 0.668229 0.049 Uiso 1 1 calc R U . . .
 H01E H 0.415868 0.667644 0.750156 0.049 Uiso 1 1 calc R U . . .
 C01N C 0.286(2) 0.6444(12) 0.7432(14) 0.069(8) Uiso 1 1 d . . . . .
 H01F H 0.262774 0.615356 0.716976 0.083 Uiso 1 1 calc R U . . .
 H01G H 0.256019 0.622513 0.797487 0.083 Uiso 1 1 calc R U . . .
 F01P F 0.752(3) 0.5455(13) 1.1070(14) 0.089(8) Uiso 1 1 d . . . . .
 C01Q C 0.524(2) 0.6986(12) 0.9855(13) 0.062(7) Uiso 1 1 d . . . . .
 C01R C 0.666(2) 0.5774(12) 1.0235(11) 0.049(6) Uiso 1 1 d . . . . .
 H01R H 0.651905 0.621806 1.037078 0.058 Uiso 1 1 calc R U . . .
 F01S F 0.822(2) 0.4327(12) 1.0592(13) 0.077(7) Uiso 1 1 d . . . . .
 C01T C 0.510(2) 0.6573(12) 0.9370(13) 0.065(8) Uiso 1 1 d D . . . .
 C01U C 0.628(2) 0.5632(10) 0.9711(11) 0.039(6) Uiso 1 1 d . . . . .
 N01V N 0.403(3) 0.7218(12) 0.8669(13) 0.073(7) Uiso 1 1 d . . . . .
 N01W N 0.632(2) -0.1031(12) 0.2923(13) 0.063(7) Uiso 1 1 d . . . . .
 C01Z C 0.553(2) 0.5515(11) 0.8844(12) 0.047(6) Uiso 1 1 d . . . . .
 C021 C 0.712(2) 0.2469(15) 0.5513(14) 0.107(11) Uiso 1 1 d D . . . .
 H021 H 0.699370 0.289704 0.572962 0.129 Uiso 1 1 calc DR U . . .
 C024 C 0.253(2) 0.7182(11) 0.7257(14) 0.059(7) Uiso 1 1 d . . . . .
 H02A H 0.288353 0.742364 0.672770 0.071 Uiso 1 1 calc R U . . .
 H02B H 0.267953 0.745681 0.756885 0.071 Uiso 1 1 calc R U . . .
 C025 C 0.456(3) 0.2395(15) 0.7551(16) 0.086(9) Uiso 1 1 d . . . . .
 H025 H 0.453115 0.210578 0.720241 0.103 Uiso 1 1 calc R U . . .
 C026 C 0.564(2) 0.5942(11) 0.9312(12) 0.050(6) Uiso 1 1 d D . . . .
 N027 N 0.524(3) 0.7258(13) 1.0299(15) 0.083(8) Uiso 1 1 d . . . . .
 C028 C 0.717(2) 0.5356(12) 1.0521(13) 0.059(7) Uiso 1 1 d . . . . .
 C029 C 0.357(3) 0.2613(16) 0.7879(16) 0.110(11) Uiso 1 1 d D . . . .
 H02C H 0.313852 0.221011 0.792930 0.131 Uiso 1 1 calc R U . . .
 H02D H 0.346493 0.302541 0.749647 0.131 Uiso 1 1 calc R U . . .
 C02A C 0.899(3) 0.1126(15) 0.5991(17) 0.099(10) Uiso 1 1 d . . . . .
 H02E H 0.861727 0.099294 0.653301 0.119 Uiso 1 1 calc R U . . .
 H02F H 0.954191 0.145423 0.589719 0.119 Uiso 1 1 calc R U . . .
 C02B C 0.736(3) 0.286(2) 0.4693(15) 0.19(2) Uiso 1 1 d D . . . .
 H02G H 0.675390 0.301770 0.459712 0.228 Uiso 1 1 calc R U . . .
 H02H H 0.766053 0.251512 0.438815 0.228 Uiso 1 1 calc R U . . .
 C02E C 0.757(2) 0.4743(12) 1.0300(13) 0.060(7) Uiso 1 1 d . . . . .
 C02H C 0.032(3) 1.0412(16) 0.738(2) 0.139(14) Uiso 1 1 d D . . . .
 H02I H 0.057518 1.061599 0.682996 0.166 Uiso 1 1 calc R U . . .
 H02J H -0.038090 1.028778 0.753708 0.166 Uiso 1 1 calc R U . . .
 C02J C 0.142(3) 0.7200(16) 0.7394(19) 0.109(11) Uiso 1 1 d . . . . .
 H02K H 0.106320 0.705107 0.793736 0.131 Uiso 1 1 calc R U . . .
 H02L H 0.124736 0.684685 0.716594 0.131 Uiso 1 1 calc R U . . .
 C02K C 0.089(3) 0.9747(15) 0.7618(19) 0.132(13) Uiso 1 1 d D . . . .
 H02M H 0.155725 0.989509 0.755251 0.159 Uiso 1 1 calc R U . . .
 H02N H 0.055679 0.949421 0.814796 0.159 Uiso 1 1 calc R U . . .
 C02L C 0.091(3) 0.9259(14) 0.7113(17) 0.113(11) Uiso 1 1 d D . . . .
 H02O H 0.137323 0.945907 0.660375 0.135 Uiso 1 1 calc R U . . .
 H02P H 0.025586 0.920766 0.708338 0.135 Uiso 1 1 calc R U . . .
 C02O C 0.108(3) 0.8002(13) 0.7046(15) 0.091(9) Uiso 1 1 d . . . . .
 H02Q H 0.146309 0.817537 0.650935 0.110 Uiso 1 1 calc R U . . .
 H02R H 0.038160 0.797688 0.709893 0.110 Uiso 1 1 calc R U . . .
 C02P C 0.939(4) 0.040(2) 0.571(3) 0.168(17) Uiso 1 1 d . . . . .
 H02S H 0.922033 0.040492 0.526920 0.253 Uiso 1 1 calc R U . . .
 H02T H 0.908120 -0.002830 0.611083 0.253 Uiso 1 1 calc R U . . .
 H02U H 1.009302 0.039290 0.558644 0.253 Uiso 1 1 calc R U . . .
 C02S C 0.811(4) 0.3559(19) 0.443(2) 0.150(15) Uiso 1 1 d . . . . .
 H02V H 0.838344 0.370169 0.388083 0.225 Uiso 1 1 calc R U . . .
 H02W H 0.862988 0.343617 0.463530 0.225 Uiso 1 1 calc R U . . .
 H02X H 0.775000 0.396098 0.460491 0.225 Uiso 1 1 calc R U . . .
 C02U C 0.801(2) 0.2179(14) 0.5734(15) 0.093(10) Uiso 1 1 d D . . . .
 H02Y H 0.854994 0.254456 0.547268 0.111 Uiso 1 1 calc R U . . .
 H H 0.784162 0.211808 0.627663 0.111 Uiso 1 1 calc R U . . .
 C02X C 0.124(4) 0.8526(16) 0.748(2) 0.150(15) Uiso 1 1 d D . . . .
 H02Z H 0.084166 0.836535 0.801358 0.180 Uiso 1 1 calc R U . . .
 HA H 0.193066 0.855742 0.742776 0.180 Uiso 1 1 calc R U . . .
 C02Z C 0.834(3) 0.1501(15) 0.5564(17) 0.104(11) Uiso 1 1 d . . . . .
 H02 H 0.869596 0.158967 0.502239 0.125 Uiso 1 1 calc R U . . .
 HB H 0.776320 0.117852 0.568798 0.125 Uiso 1 1 calc R U . . .
 C031 C 0.051(4) 1.0940(19) 0.779(2) 0.176(18) Uiso 1 1 d D . . . .
 H03A H 0.121917 1.102607 0.765980 0.211 Uiso 1 1 calc R U . . .
 H03B H 0.021774 1.074532 0.833561 0.211 Uiso 1 1 calc R U . . .
 S1 S 0.7591(15) 0.6072(8) 0.7134(8) 0.107(5) Uiso 1 1 d D . . . .
 C2 C 0.7012(16) 0.7267(10) 0.7519(10) 0.040(6) Uiso 1 1 d D . . . .
 H2 H 0.672907 0.772153 0.754154 0.048 Uiso 1 1 calc R U . . .
 S3 S 0.894(2) 0.6974(13) 0.9449(12) 0.192(10) Uiso 1 1 d D . . . .
 C7 C 0.949(2) 0.5711(14) 0.9053(14) 0.088(9) Uiso 1 1 d D . . . .
 H7 H 0.966652 0.522189 0.910348 0.105 Uiso 1 1 calc R U . . .
 C9 C 0.685(2) 0.6796(10) 0.7108(13) 0.074(8) Uiso 1 1 d D . . . .
 H9 H 0.639714 0.687525 0.685346 0.089 Uiso 1 1 calc R U . . .
 O11 O 0.911(3) 0.5241(13) 0.7929(17) 0.123(11) Uiso 1 1 d D . . . .
 O13 O 0.746(3) 0.7785(17) 0.859(2) 0.173(16) Uiso 1 1 d D . . . .
 C14 C 0.8557(19) 0.6779(11) 0.8773(11) 0.089(9) Uiso 1 1 d DG . . . .
 C10 C 0.7952(18) 0.7174(9) 0.8417(12) 0.132(13) Uiso 1 1 d DG . . . .
 C5 C 0.7698(15) 0.6920(9) 0.7903(10) 0.069(8) Uiso 1 1 d DG . . . .
 C6 C 0.8050(16) 0.6271(9) 0.7746(10) 0.065(7) Uiso 1 1 d DG . . . .
 C4 C 0.8655(17) 0.5876(8) 0.8102(11) 0.083(9) Uiso 1 1 d DG . . . .
 C1 C 0.8909(16) 0.6130(10) 0.8615(11) 0.102(10) Uiso 1 1 d DG . . . .
 C12 C 0.970(3) 0.6236(16) 0.938(2) 0.169(17) Uiso 1 1 d D . . . .
 H12 H 1.023927 0.618977 0.955240 0.203 Uiso 1 1 calc R U . . .
 C15 C 0.003(4) 1.165(2) 0.752(3) 0.19(2) Uiso 1 1 d D . . . .
 H15A H 0.007857 1.170419 0.700356 0.283 Uiso 1 1 calc R U . . .
 H15B H 0.036874 1.205668 0.755742 0.283 Uiso 1 1 calc R U . . .
 H15C H -0.065280 1.162253 0.783827 0.283 Uiso 1 1 calc R U . . .
 C18 C 0.564(5) 0.102(3) 0.932(4) 0.300 Uiso 1 1 d D U . . .
 H18A H 0.578251 0.065901 0.971219 0.450 Uiso 1 1 calc R U . . .
 H18B H 0.524025 0.139329 0.952632 0.450 Uiso 1 1 calc R U . . .
 H18C H 0.624543 0.124701 0.893362 0.450 Uiso 1 1 calc R U . . .
 C19 C 0.508(4) 0.0665(18) 0.897(3) 0.300 Uiso 1 1 d D U . . .
 H19A H 0.554879 0.052795 0.852739 0.360 Uiso 1 1 calc R U . . .
 H19B H 0.474380 0.021796 0.933158 0.360 Uiso 1 1 calc R U . . .
 C1A C 0.436(3) 0.1155(15) 0.8733(18) 0.130 Uiso 1 1 d D U . . .
 H1AA H 0.386237 0.125056 0.918229 0.156 Uiso 1 1 calc R U . . .
 H1AB H 0.403166 0.090842 0.849243 0.156 Uiso 1 1 calc R U . . .
 C1B C 0.481(3) 0.1861(14) 0.8203(16) 0.111(11) Uiso 1 1 d D U . . .
 H1BA H 0.549822 0.175081 0.796847 0.134 Uiso 1 1 calc R U . . .
 H1BB H 0.482462 0.216698 0.853427 0.134 Uiso 1 1 calc R U . . .
 C20 C 0.318(4) 0.283(2) 0.861(2) 0.22(2) Uiso 1 1 d D . . . .
 H20A H 0.323266 0.335701 0.851312 0.325 Uiso 1 1 calc DR U . . .
 H20B H 0.355101 0.260473 0.893403 0.325 Uiso 1 1 calc R U . . .
 H20C H 0.249170 0.266857 0.886242 0.325 Uiso 1 1 calc R U . . .
 C1G C 0.540(2) 0.0634(11) 0.3351(10) 0.043(6) Uiso 1 1 d . . . . .
 H1GA H 0.531515 0.010880 0.341303 0.052 Uiso 1 1 calc R U . . .
 H1GB H 0.476143 0.085136 0.337575 0.052 Uiso 1 1 calc R U . . .
 C1J C 0.670(3) 0.1167(18) 0.1159(13) 0.132(13) Uiso 1 1 d D U . . .
 H1JA H 0.704472 0.072944 0.104456 0.158 Uiso 1 1 calc R U . . .
 H1JB H 0.715833 0.142665 0.129044 0.158 Uiso 1 1 calc R U . . .
 C1K C 0.592(2) 0.0857(14) 0.1921(11) 0.080(8) Uiso 1 1 d D U . . .
 H1KA H 0.529991 0.108549 0.191425 0.096 Uiso 1 1 calc R U . . .
 H1KB H 0.582600 0.033340 0.198249 0.096 Uiso 1 1 calc R U . . .
 C1L C 0.612(2) 0.0952(12) 0.2604(10) 0.061(7) Uiso 1 1 d D U . . .
 H1LA H 0.675585 0.074357 0.259479 0.074 Uiso 1 1 calc R U . . .
 H1LB H 0.618861 0.147712 0.254873 0.074 Uiso 1 1 calc R U . . .
 C17 C 0.851(6) 0.435(2) -0.289(4) 0.300 Uiso 1 1 d D U . . .
 H17A H 0.828832 0.478812 -0.316792 0.450 Uiso 1 1 calc DR U . . .
 H17B H 0.922115 0.435101 -0.308196 0.450 Uiso 1 1 calc R U . . .
 H17C H 0.827824 0.433093 -0.236192 0.450 Uiso 1 1 calc R U . . .
 C1D C 0.810(5) 0.369(3) -0.301(2) 0.300 Uiso 1 1 d D U . . .
 H1DA H 0.743002 0.378103 -0.300951 0.360 Uiso 1 1 calc R U . . .
 H1DB H 0.849690 0.362097 -0.350492 0.360 Uiso 1 1 calc R U . . .
 C1E C 0.808(4) 0.298(2) -0.243(2) 0.300 Uiso 1 1 d D U . . .
 H1EA H 0.874035 0.290703 -0.240308 0.360 Uiso 1 1 calc R U . . .
 H1EB H 0.790658 0.258277 -0.259704 0.360 Uiso 1 1 calc R U . . .
 C1F C 0.738(4) 0.294(3) -0.1640(19) 0.300 Uiso 1 1 d D U . . .
 H1FA H 0.670760 0.298242 -0.165742 0.360 Uiso 1 1 calc R U . . .
 H1FB H 0.751927 0.335528 -0.148071 0.360 Uiso 1 1 calc R U . . .
 C1M C 0.740(6) 0.225(2) -0.1049(17) 0.300 Uiso 1 1 d D U . . .
 H1MA H 0.806468 0.206709 -0.118839 0.360 Uiso 1 1 calc R U . . .
 H1MB H 0.695599 0.187932 -0.105243 0.360 Uiso 1 1 calc R U . . .
 C1N C 0.711(6) 0.234(2) -0.0255(19) 0.300 Uiso 1 1 d D U . . .
 H1NA H 0.767268 0.255442 -0.020409 0.360 Uiso 1 1 calc R U . . .
 H1NB H 0.657810 0.268046 -0.018311 0.360 Uiso 1 1 calc R U . . .
 C1O C 0.678(6) 0.164(3) 0.0368(19) 0.300 Uiso 1 1 d D U . . .
 H1OA H 0.705562 0.128765 0.007413 0.360 Uiso 1 1 calc R U . . .
 H1OB H 0.607794 0.163567 0.042314 0.360 Uiso 1 1 calc R U . . .
 C23 C 0.807(4) 0.840(3) 0.822(3) 0.300 Uiso 1 1 d D U . . .
 H23A H 0.807898 0.858015 0.769960 0.360 Uiso 1 1 calc R U . . .
 H23B H 0.874288 0.829386 0.820840 0.360 Uiso 1 1 calc R U . . .
 C1C C 1.088(3) 0.439(3) 0.741(2) 0.300 Uiso 1 1 d D U . . .
 H1CA H 1.134172 0.403909 0.721187 0.300 Uiso 1 1 calc R U . . .
 H1CB H 1.123609 0.483530 0.737237 0.360 Uiso 1 1 calc R U . . .
 C1H C 1.017(4) 0.407(3) 0.820(2) 0.300 Uiso 1 1 d D U . . .
 H1HA H 1.003760 0.443872 0.848735 0.360 Uiso 1 1 calc R U . . .
 H1HB H 0.954070 0.393779 0.816365 0.360 Uiso 1 1 calc R U . . .
 C1I C 1.057(4) 0.341(3) 0.859(3) 0.300 Uiso 1 1 d D U . . .
 H1IA H 1.095580 0.356179 0.885830 0.360 Uiso 1 1 calc R U . . .
 H1IB H 1.100709 0.317483 0.821876 0.360 Uiso 1 1 calc R U . . .
 C1P C 0.977(5) 0.287(2) 0.915(3) 0.300 Uiso 1 1 d D U . . .
 H1PA H 1.001756 0.237869 0.920847 0.450 Uiso 1 1 calc DR U . . .
 H1PB H 0.921689 0.288600 0.897047 0.450 Uiso 1 1 calc R U . . .
 H1PC H 0.954603 0.298461 0.963569 0.450 Uiso 1 1 calc R U . . .
 C16 C 0.985(5) 0.431(3) 0.595(3) 0.300 Uiso 1 1 d D U . . .
 H16A H 1.009743 0.442832 0.540784 0.450 Uiso 1 1 calc DR U . . .
 H16B H 0.919700 0.449735 0.612524 0.450 Uiso 1 1 calc R U . . .
 H16C H 0.980513 0.377839 0.614967 0.450 Uiso 1 1 calc R U . . .
 C1Q C 1.053(4) 0.463(3) 0.6236(18) 0.300 Uiso 1 1 d D U . . .
 H1QA H 1.115456 0.438878 0.612926 0.360 Uiso 1 1 calc R U . . .
 H1QB H 1.066017 0.515268 0.597359 0.360 Uiso 1 1 calc R U . . .
 C1R C 1.007(3) 0.455(2) 0.7070(17) 0.300 Uiso 1 1 d D U . . .
 H1R H 0.948795 0.421162 0.732543 0.360 Uiso 1 1 calc R U . . .
 C1S C 0.996(3) 0.528(2) 0.728(2) 0.24(2) Uiso 1 1 d D U . . .
 H1SA H 1.054199 0.539437 0.737286 0.288 Uiso 1 1 calc R U . . .
 H1SB H 0.989026 0.566314 0.685327 0.288 Uiso 1 1 calc R U . . .
 C21 C 0.808(5) 0.934(3) 0.971(3) 0.300 Uiso 1 1 d D U . . .
 H21A H 0.748444 0.945490 1.007094 0.450 Uiso 1 1 calc DR U . . .
 H21B H 0.834492 0.977593 0.930112 0.450 Uiso 1 1 calc R U . . .
 H21C H 0.856459 0.917879 0.995548 0.450 Uiso 1 1 calc R U . . .
 C13 C 0.787(5) 0.874(2) 0.939(2) 0.300 Uiso 1 1 d D U . . .
 H13A H 0.729082 0.845189 0.977002 0.360 Uiso 1 1 calc R U . . .
 H13B H 0.842352 0.842019 0.932588 0.360 Uiso 1 1 calc R U . . .
 C1U C 0.692(5) 1.011(3) 0.640(3) 0.300 Uiso 1 1 d D U . . .
 H1UA H 0.640588 1.036241 0.623736 0.450 Uiso 1 1 calc DR U . . .
 H1UB H 0.695521 0.961833 0.633207 0.450 Uiso 1 1 calc R U . . .
 H1UC H 0.754670 1.037047 0.610574 0.450 Uiso 1 1 calc R U . . .
 C1V C 0.670(6) 1.007(3) 0.722(3) 0.300 Uiso 1 1 d D U . . .
 H1VA H 0.703400 1.048032 0.727091 0.360 Uiso 1 1 calc R U . . .
 H1VB H 0.599332 1.009829 0.747017 0.360 Uiso 1 1 calc R U . . .
 C1W C 0.705(5) 0.936(3) 0.761(3) 0.300 Uiso 1 1 d D U . . .
 H1WA H 0.775835 0.934008 0.736858 0.360 Uiso 1 1 calc R U . . .
 H1WB H 0.673025 0.895144 0.754409 0.360 Uiso 1 1 calc R U . . .
 C1X C 0.680(4) 0.930(3) 0.844(2) 0.300 Uiso 1 1 d D U . . .
 H1XA H 0.621510 0.898675 0.873181 0.360 Uiso 1 1 calc R U . . .
 H1XB H 0.667477 0.978793 0.853339 0.360 Uiso 1 1 calc R U . . .
 C1Y C 0.767(4) 0.899(2) 0.865(2) 0.34(3) Uiso 1 1 d D U . . .
 H1Y H 0.817843 0.938867 0.836637 0.406 Uiso 1 1 calc DR U . . .

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 S001 C007 1.72(2) . ?
 S001 C00C 1.70(2) . ?
 S002 N00K 1.62(2) . ?
 S002 N00T 1.62(2) . ?
 S003 C00M 1.74(2) . ?
 S003 C00P 1.77(2) . ?
 S004 C00E 1.699(18) . ?
 S004 C00X 1.77(2) . ?
 S005 C008 1.669(19) . ?
 S005 C00B 1.72(2) . ?
 C007 C00R 1.50(3) . ?
 C007 C00V 1.37(2) . ?
 C008 C009 1.39(2) . ?
 C008 C00Z 1.40(2) . ?
 C009 C00C 1.41(2) . ?
 C009 N00N 1.38(2) . ?
 C00A N00N 1.33(2) . ?
 C00A C00Z 1.41(2) . ?
 C00A C01J 1.46(2) . ?
 C00B C00C 1.36(3) . ?
 C00B C00R 1.40(3) . ?
 C00D C00L 1.44(3) . ?
 C00D C01D 1.489(18) . ?
 C00D C01U 1.38(3) . ?
 C00E C00G 1.43(2) . ?
 C00E C01L 1.35(2) . ?
 C00F N00K 1.31(2) . ?
 C00F C00Z 1.41(2) . ?
 C00F C018 1.37(2) . ?
 C00G C00M 1.38(2) . ?
 C00G N014 1.34(2) . ?
 F00H C00U 1.31(3) . ?
 C00I C00O 1.389(16) . ?
 C00I C00S 1.401(16) . ?
 C00I C01B 1.47(3) . ?
 O00J C00L 1.20(2) . ?
 C00L C01Z 1.48(3) . ?
 C00M C00X 1.49(3) . ?
 N00N C00Q 1.57(2) . ?
 C00O C00W 1.41(3) . ?
 C00O C01C 1.48(3) . ?
 C00P C010 1.35(3) . ?
 C00P C01E 1.40(3) . ?
 C00Q H00A 0.9900 . ?
 C00Q H00B 0.9900 . ?
 C00Q C025 1.47(4) . ?
 C00R C01M 1.50(3) . ?
 C00S H00S 0.9500 . ?
 C00S C012 1.29(3) . ?
 N00T C018 1.43(2) . ?
 C00U C00W 1.40(3) . ?
 C00U C012 1.42(3) . ?
 C00V H00V 0.9500 . ?
 C00V C01Z 1.36(3) . ?
 C00W H00W 0.9500 . ?
 C00X C01E 1.36(2) . ?
 C010 H010 0.9500 . ?
 C010 C01I 1.36(3) . ?
 C011 C015 1.37(3) . ?
 C011 C01A 1.41(3) . ?
 C011 C01B 1.428(17) . ?
 C012 F01F 1.32(3) . ?
 C013 H01A 0.9900 . ?
 C013 H01B 0.9900 . ?
 C013 N014 1.411(18) . ?
 C013 C021 1.526(13) . ?
 N014 C01J 1.30(2) . ?
 C015 N01W 1.14(3) . ?
 O016 C01C 1.26(2) . ?
 N017 C01A 1.13(3) . ?
 C018 C01L 1.39(2) . ?
 C01B C01I 1.38(3) . ?
 C01C C01I 1.530(17) . ?
 C01D H01D 0.9500 . ?
 C01D C02E 1.39(3) . ?
 C01E C1G 1.49(3) . ?
 C01G C01T 1.35(3) . ?
 C01G N01V 1.16(3) . ?
 C01J C01L 1.47(3) . ?
 C01M H01C 0.9900 . ?
 C01M H01E 0.9900 . ?
 C01M C01N 1.50(4) . ?
 C01N H01F 0.9900 . ?
 C01N H01G 0.9900 . ?
 C01N C024 1.47(3) . ?
 F01P C028 1.41(3) . ?
 C01Q C01T 1.46(3) . ?
 C01Q N027 1.13(3) . ?
 C01R H01R 0.9500 . ?
 C01R C01U 1.42(3) . ?
 C01R C028 1.23(3) . ?
 F01S C02E 1.39(3) . ?
 C01T C026 1.416(18) . ?
 C01U C026 1.43(3) . ?
 C01Z C026 1.43(3) . ?
 C021 H021 1.0000 . ?
 C021 C02B 1.520(13) . ?
 C021 C02U 1.545(13) . ?
 C024 H02A 0.9900 . ?
 C024 H02B 0.9900 . ?
 C024 C02J 1.55(5) . ?
 C025 H025 1.0000 . ?
 C025 C029 1.45(5) . ?
 C025 C1B 1.56(3) . ?
 C028 C02E 1.39(3) . ?
 C029 H02C 0.9900 . ?
 C029 H02D 0.9900 . ?
 C029 C20 1.521(17) . ?
 C02A H02E 0.9900 . ?
 C02A H02F 0.9900 . ?
 C02A C02P 1.63(4) . ?
 C02A C02Z 1.52(4) . ?
 C02B H02G 0.9900 . ?
 C02B H02H 0.9900 . ?
 C02B C02S 1.63(5) . ?
 C02H H02I 0.9900 . ?
 C02H H02J 0.9900 . ?
 C02H C02K 1.542(19) . ?
 C02H C031 1.539(19) . ?
 C02J H02K 0.9900 . ?
 C02J H02L 0.9900 . ?
 C02J C02O 1.64(3) . ?
 C02K H02M 0.9900 . ?
 C02K H02N 0.9900 . ?
 C02K C02L 1.525(18) . ?
 C02L H02O 0.9900 . ?
 C02L H02P 0.9900 . ?
 C02L C02X 1.536(18) . ?
 C02O H02Q 0.9900 . ?
 C02O H02R 0.9900 . ?
 C02O C02X 1.55(4) . ?
 C02P H02S 0.9800 . ?
 C02P H02T 0.9800 . ?
 C02P H02U 0.9800 . ?
 C02S H02V 0.9800 . ?
 C02S H02W 0.9800 . ?
 C02S H02X 0.9800 . ?
 C02U H02Y 0.9900 . ?
 C02U H 0.9900 . ?
 C02U C02Z 1.44(3) . ?
 C02X H02Z 0.9900 . ?
 C02X HA 0.9900 . ?
 C02Z H02 0.9900 . ?
 C02Z HB 0.9900 . ?
 C031 H03A 0.9900 . ?
 C031 H03B 0.9900 . ?
 C031 C15 1.543(19) . ?
 S1 C9 1.714(17) . ?
 S1 C6 1.696(14) . ?
 C2 H2 0.9500 . ?
 C2 C9 1.434(13) . ?
 C2 C5 1.489(13) . ?
 S3 C14 1.736(16) . ?
 S3 C12 1.764(19) . ?
 C7 H7 0.9500 . ?
 C7 C1 1.475(13) . ?
 C7 C12 1.427(14) . ?
 C9 H9 0.9500 . ?
 O11 C4 1.421(13) . ?
 O11 C1S 1.44(2) . ?
 O13 C10 1.397(19) . ?
 O13 C23 1.40(2) . ?
 C14 C10 1.3900 . ?
 C14 C1 1.3900 . ?
 C10 C5 1.3900 . ?
 C5 C6 1.3900 . ?
 C6 C4 1.3900 . ?
 C4 C1 1.3900 . ?
 C12 H12 0.9500 . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C18 C19 1.508(15) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C1A 1.490(15) . ?
 C1A H1AA 0.9900 . ?
 C1A H1AB 0.9900 . ?
 C1A C1B 1.500(14) . ?
 C1B H1BA 0.9900 . ?
 C1B H1BB 0.9900 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C1G H1GA 0.9900 . ?
 C1G H1GB 0.9900 . ?
 C1G C1L 1.48(3) . ?
 C1J H1JA 0.9900 . ?
 C1J H1JB 0.9900 . ?
 C1J C1K 1.535(15) . ?
 C1J C1O 1.562(19) . ?
 C1K H1KA 0.9900 . ?
 C1K H1KB 0.9900 . ?
 C1K C1L 1.530(14) . ?
 C1L H1LA 0.9900 . ?
 C1L H1LB 0.9900 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C17 C1D 1.530(14) . ?
 C1D H1DA 0.9900 . ?
 C1D H1DB 0.9900 . ?
 C1D C1E 1.518(13) . ?
 C1E H1EA 0.9900 . ?
 C1E H1EB 0.9900 . ?
 C1E C1F 1.520(14) . ?
 C1F H1FA 0.9900 . ?
 C1F H1FB 0.9900 . ?
 C1F C1M 1.524(13) . ?
 C1M H1MA 0.9900 . ?
 C1M H1MB 0.9900 . ?
 C1M C1N 1.526(13) . ?
 C1N H1NA 0.9900 . ?
 C1N H1NB 0.9900 . ?
 C1N C1O 1.525(13) . ?
 C1O H1OA 0.9900 . ?
 C1O H1OB 0.9900 . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C1Y 1.548(12) . ?
 C1C H1CA 0.9900 . ?
 C1C H1CB 0.9900 . ?
 C1C C1H 1.530(10) . ?
 C1C C1R 1.534(12) . ?
 C1H H1HA 0.9900 . ?
 C1H H1HB 0.9900 . ?
 C1H C1I 1.514(12) . ?
 C1I H1IA 0.9900 . ?
 C1I H1IB 0.9900 . ?
 C1I C1P 1.527(12) . ?
 C1P H1PA 0.9800 . ?
 C1P H1PB 0.9800 . ?
 C1P H1PC 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C16 C1Q 1.527(14) . ?
 C1Q H1QA 0.9900 . ?
 C1Q H1QB 0.9900 . ?
 C1Q C1R 1.517(10) . ?
 C1R H1R 1.0000 . ?
 C1R C1S 1.532(9) . ?
 C1S H1SA 0.9900 . ?
 C1S H1SB 0.9900 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C21 C13 1.535(12) . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C1Y 1.537(12) . ?
 C1U H1UA 0.9800 . ?
 C1U H1UB 0.9800 . ?
 C1U H1UC 0.9800 . ?
 C1U C1V 1.524(14) . ?
 C1V H1VA 0.9900 . ?
 C1V H1VB 0.9900 . ?
 C1V C1W 1.518(14) . ?
 C1W H1WA 0.9900 . ?
 C1W H1WB 0.9900 . ?
 C1W C1X 1.525(14) . ?
 C1X H1XA 0.9900 . ?
 C1X H1XB 0.9900 . ?
 C1X C1Y 1.527(11) . ?
 C1Y H1Y 1.0000 . ?

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
 C00C S001 C007 88.8(9) . . ?
 N00K S002 N00T 94.8(10) . . ?
 C00M S003 C00P 90.2(10) . . ?
 C00E S004 C00X 90.3(10) . . ?
 C008 S005 C00B 86.0(9) . . ?
 C00R C007 S001 111.2(13) . . ?
 C00V C007 S001 125.2(15) . . ?
 C00V C007 C00R 123.6(17) . . ?
 C009 C008 S005 114.7(13) . . ?
 C009 C008 C00Z 106.6(15) . . ?
 C00Z C008 S005 138.6(14) . . ?
 C008 C009 C00C 114.3(16) . . ?
 N00N C009 C008 111.3(15) . . ?
 N00N C009 C00C 133.9(18) . . ?
 N00N C00A C00Z 113.6(16) . . ?
 N00N C00A C01J 131.0(17) . . ?
 C00Z C00A C01J 115.0(15) . . ?
 C00C C00B S005 120.9(14) . . ?
 C00C C00B C00R 109.0(17) . . ?
 C00R C00B S005 130.0(15) . . ?
 C009 C00C S001 136.7(15) . . ?
 C00B C00C S001 119.5(14) . . ?
 C00B C00C C009 103.8(16) . . ?
 C00L C00D C01D 126.7(19) . . ?
 C01U C00D C00L 111.6(18) . . ?
 C01U C00D C01D 122(2) . . ?
 C00G C00E S004 114.2(13) . . ?
 C01L C00E S004 138.2(15) . . ?
 C01L C00E C00G 107.3(14) . . ?
 N00K C00F C00Z 132.2(16) . . ?
 N00K C00F C018 112.4(15) . . ?
 C018 C00F C00Z 115.4(15) . . ?
 C00M C00G C00E 114.1(15) . . ?
 N014 C00G C00E 110.9(16) . . ?
 N014 C00G C00M 135.0(18) . . ?
 C00O C00I C00S 113.1(17) . . ?
 C00O C00I C01B 106.7(15) . . ?
 C00S C00I C01B 140.1(16) . . ?
 C00F N00K S002 113.0(13) . . ?
 C00D C00L C01Z 106.8(17) . . ?
 O00J C00L C00D 125.9(19) . . ?
 O00J C00L C01Z 127(2) . . ?
 C00G C00M S003 139.4(16) . . ?
 C00G C00M C00X 109.5(17) . . ?
 C00X C00M S003 111.1(14) . . ?
 C009 N00N C00Q 119.4(15) . . ?
 C00A N00N C009 104.4(16) . . ?
 C00A N00N C00Q 134.2(16) . . ?
 C00I C00O C00W 122.7(19) . . ?
 C00I C00O C01C 108.2(15) . . ?
 C00W C00O C01C 129.1(16) . . ?
 C010 C00P S003 122.5(17) . . ?
 C010 C00P C01E 124.8(18) . . ?
 C01E C00P S003 112.7(14) . . ?
 N00N C00Q H00A 109.8 . . ?
 N00N C00Q H00B 109.8 . . ?
 H00A C00Q H00B 108.2 . . ?
 C025 C00Q N00N 110(2) . . ?
 C025 C00Q H00A 109.8 . . ?
 C025 C00Q H00B 109.8 . . ?
 C00B C00R C007 111.4(16) . . ?
 C00B C00R C01M 120.0(17) . . ?
 C01M C00R C007 128.5(17) . . ?
 C00I C00S H00S 118.0 . . ?
 C012 C00S C00I 123.9(19) . . ?
 C012 C00S H00S 118.0 . . ?
 C018 N00T S002 108.5(13) . . ?
 F00H C00U C00W 127(2) . . ?
 F00H C00U C012 121(2) . . ?
 C00W C00U C012 111(2) . . ?
 C007 C00V H00V 112.1 . . ?
 C01Z C00V C007 135.7(19) . . ?
 C01Z C00V H00V 112.1 . . ?
 C00O C00W H00W 118.8 . . ?
 C00U C00W C00O 122(2) . . ?
 C00U C00W H00W 118.8 . . ?
 C00M C00X S004 111.7(15) . . ?
 C01E C00X S004 136.0(16) . . ?
 C01E C00X C00M 112.1(17) . . ?
 C008 C00Z C00A 103.9(14) . . ?
 C008 C00Z C00F 128.0(16) . . ?
 C00A C00Z C00F 127.7(16) . . ?
 C00P C010 H010 110.8 . . ?
 C00P C010 C01I 138(2) . . ?
 C01I C010 H010 110.8 . . ?
 C015 C011 C01A 115.2(19) . . ?
 C015 C011 C01B 129(2) . . ?
 C01A C011 C01B 115(2) . . ?
 C00S C012 C00U 127(2) . . ?
 C00S C012 F01F 123(2) . . ?
 F01F C012 C00U 110.4(19) . . ?
 H01A C013 H01B 107.4 . . ?
 N014 C013 H01A 108.2 . . ?
 N014 C013 H01B 108.2 . . ?
 N014 C013 C021 116(2) . . ?
 C021 C013 H01A 108.2 . . ?
 C021 C013 H01B 108.2 . . ?
 C00G N014 C013 118(2) . . ?
 C01J N014 C00G 105.8(16) . . ?
 C01J N014 C013 133(2) . . ?
 N01W C015 C011 175(3) . . ?
 C00F C018 N00T 111.2(15) . . ?
 C00F C018 C01L 122.1(16) . . ?
 C01L C018 N00T 126.7(16) . . ?
 N017 C01A C011 174(3) . . ?
 C011 C01B C00I 125.7(18) . . ?
 C01I C01B C00I 114.3(15) . . ?
 C01I C01B C011 119.4(19) . . ?
 C00O C01C C01I 108.3(15) . . ?
 O016 C01C C00O 123.7(16) . . ?
 O016 C01C C01I 127.9(18) . . ?
 C00D C01D H01D 122.0 . . ?
 C02E C01D C00D 116(2) . . ?
 C02E C01D H01D 122.0 . . ?
 C00P C01E C1G 128.7(17) . . ?
 C00X C01E C00P 113.9(16) . . ?
 C00X C01E C1G 117.3(17) . . ?
 N01V C01G C01T 175(3) . . ?
 C010 C01I C01B 131.8(18) . . ?
 C010 C01I C01C 125.6(19) . . ?
 C01B C01I C01C 102.5(16) . . ?
 C00A C01J C01L 115.7(16) . . ?
 N014 C01J C00A 131.4(17) . . ?
 N014 C01J C01L 112.7(16) . . ?
 C00E C01L C018 132.5(15) . . ?
 C00E C01L C01J 102.9(16) . . ?
 C018 C01L C01J 122.6(16) . . ?
 C00R C01M H01C 107.7 . . ?
 C00R C01M H01E 107.7 . . ?
 C00R C01M C01N 118(2) . . ?
 H01C C01M H01E 107.1 . . ?
 C01N C01M H01C 107.7 . . ?
 C01N C01M H01E 107.7 . . ?
 C01M C01N H01F 108.8 . . ?
 C01M C01N H01G 108.8 . . ?
 H01F C01N H01G 107.7 . . ?
 C024 C01N C01M 114(2) . . ?
 C024 C01N H01F 108.8 . . ?
 C024 C01N H01G 108.8 . . ?
 N027 C01Q C01T 171(3) . . ?
 C01U C01R H01R 118.1 . . ?
 C028 C01R H01R 118.1 . . ?
 C028 C01R C01U 124(2) . . ?
 C01G C01T C01Q 112.1(19) . . ?
 C01G C01T C026 130(2) . . ?
 C026 C01T C01Q 118(2) . . ?
 C00D C01U C01R 115(2) . . ?
 C00D C01U C026 105.5(18) . . ?
 C01R C01U C026 140(2) . . ?
 C00V C01Z C00L 126.9(19) . . ?
 C00V C01Z C026 128.5(19) . . ?
 C026 C01Z C00L 103.8(18) . . ?
 C013 C021 H021 99.3 . . ?
 C013 C021 C02U 121(2) . . ?
 C02B C021 C013 118(2) . . ?
 C02B C021 H021 99.3 . . ?
 C02B C021 C02U 114(2) . . ?
 C02U C021 H021 99.3 . . ?
 C01N C024 H02A 109.1 . . ?
 C01N C024 H02B 109.1 . . ?
 C01N C024 C02J 112(3) . . ?
 H02A C024 H02B 107.9 . . ?
 C02J C024 H02A 109.1 . . ?
 C02J C024 H02B 109.1 . . ?
 C00Q C025 H025 106.6 . . ?
 C00Q C025 C1B 112(3) . . ?
 C029 C025 C00Q 118(3) . . ?
 C029 C025 H025 106.6 . . ?
 C029 C025 C1B 106(3) . . ?
 C1B C025 H025 106.6 . . ?
 C01T C026 C01U 127(2) . . ?
 C01T C026 C01Z 120(2) . . ?
 C01Z C026 C01U 112.4(18) . . ?
 C01R C028 F01P 126(2) . . ?
 C01R C028 C02E 125(2) . . ?
 C02E C028 F01P 109(2) . . ?
 C025 C029 H02C 105.9 . . ?
 C025 C029 H02D 105.9 . . ?
 C025 C029 C20 126(4) . . ?
 H02C C029 H02D 106.2 . . ?
 C20 C029 H02C 105.9 . . ?
 C20 C029 H02D 105.9 . . ?
 H02E C02A H02F 108.4 . . ?
 C02P C02A H02E 110.0 . . ?
 C02P C02A H02F 110.0 . . ?
 C02Z C02A H02E 110.0 . . ?
 C02Z C02A H02F 110.0 . . ?
 C02Z C02A C02P 109(3) . . ?
 C021 C02B H02G 108.9 . . ?
 C021 C02B H02H 108.9 . . ?
 C021 C02B C02S 113(3) . . ?
 H02G C02B H02H 107.7 . . ?
 C02S C02B H02G 108.9 . . ?
 C02S C02B H02H 108.9 . . ?
 C01D C02E C028 118(2) . . ?
 F01S C02E C01D 119(2) . . ?
 F01S C02E C028 123(2) . . ?
 H02I C02H H02J 109.2 . . ?
 C02K C02H H02I 111.2 . . ?
 C02K C02H H02J 111.2 . . ?
 C031 C02H H02I 111.2 . . ?
 C031 C02H H02J 111.2 . . ?
 C031 C02H C02K 103(2) . . ?
 C024 C02J H02K 109.0 . . ?
 C024 C02J H02L 109.0 . . ?
 C024 C02J C02O 113(3) . . ?
 H02K C02J H02L 107.8 . . ?
 C02O C02J H02K 109.0 . . ?
 C02O C02J H02L 109.0 . . ?
 C02H C02K H02M 110.6 . . ?
 C02H C02K H02N 110.6 . . ?
 H02M C02K H02N 108.7 . . ?
 C02L C02K C02H 106(2) . . ?
 C02L C02K H02M 110.6 . . ?
 C02L C02K H02N 110.6 . . ?
 C02K C02L H02O 110.7 . . ?
 C02K C02L H02P 110.7 . . ?
 C02K C02L C02X 105(2) . . ?
 H02O C02L H02P 108.8 . . ?
 C02X C02L H02O 110.7 . . ?
 C02X C02L H02P 110.7 . . ?
 C02J C02O H02Q 110.0 . . ?
 C02J C02O H02R 110.0 . . ?
 H02Q C02O H02R 108.4 . . ?
 C02X C02O C02J 108(2) . . ?
 C02X C02O H02Q 110.0 . . ?
 C02X C02O H02R 110.0 . . ?
 C02A C02P H02S 109.5 . . ?
 C02A C02P H02T 109.5 . . ?
 C02A C02P H02U 109.5 . . ?
 H02S C02P H02T 109.5 . . ?
 H02S C02P H02U 109.5 . . ?
 H02T C02P H02U 109.5 . . ?
 C02B C02S H02V 109.5 . . ?
 C02B C02S H02W 109.5 . . ?
 C02B C02S H02X 109.5 . . ?
 H02V C02S H02W 109.5 . . ?
 H02V C02S H02X 109.5 . . ?
 H02W C02S H02X 109.5 . . ?
 C021 C02U H02Y 108.6 . . ?
 C021 C02U H 108.6 . . ?
 H02Y C02U H 107.6 . . ?
 C02Z C02U C021 115(2) . . ?
 C02Z C02U H02Y 108.6 . . ?
 C02Z C02U H 108.6 . . ?
 C02L C02X C02O 105(2) . . ?
 C02L C02X H02Z 110.8 . . ?
 C02L C02X HA 110.8 . . ?
 C02O C02X H02Z 110.8 . . ?
 C02O C02X HA 110.8 . . ?
 H02Z C02X HA 108.9 . . ?
 C02A C02Z H02 109.1 . . ?
 C02A C02Z HB 109.1 . . ?
 C02U C02Z C02A 113(2) . . ?
 C02U C02Z H02 109.1 . . ?
 C02U C02Z HB 109.1 . . ?
 H02 C02Z HB 107.8 . . ?
 C02H C031 H03A 110.6 . . ?
 C02H C031 H03B 110.6 . . ?
 C02H C031 C15 105(3) . . ?
 H03A C031 H03B 108.8 . . ?
 C15 C031 H03A 110.6 . . ?
 C15 C031 H03B 110.6 . . ?
 C6 S1 C9 95.1(12) . . ?
 C9 C2 H2 126.0 . . ?
 C9 C2 C5 108.1(17) . . ?
 C5 C2 H2 126.0 . . ?
 C14 S3 C12 87.6(17) . . ?
 C1 C7 H7 129.3 . . ?
 C12 C7 H7 129.3 . . ?
 C12 C7 C1 101(2) . . ?
 S1 C9 H9 124.2 . . ?
 C2 C9 S1 111.6(17) . . ?
 C2 C9 H9 124.2 . . ?
 C4 O11 C1S 121(3) . . ?
 C10 O13 C23 110(4) . . ?
 C10 C14 S3 127.9(15) . . ?
 C10 C14 C1 120.0 . . ?
 C1 C14 S3 112.0(15) . . ?
 C14 C10 O13 126(2) . . ?
 C14 C10 C5 120.0 . . ?
 C5 C10 O13 114(2) . . ?
 C10 C5 C2 125.3(14) . . ?
 C6 C5 C2 114.6(14) . . ?
 C6 C5 C10 120.0 . . ?
 C5 C6 S1 110.3(12) . . ?
 C5 C6 C4 120.0 . . ?
 C4 C6 S1 129.7(12) . . ?
 C6 C4 O11 123.5(18) . . ?
 C6 C4 C1 120.0 . . ?
 C1 C4 O11 116.3(19) . . ?
 C14 C1 C7 117.3(17) . . ?
 C4 C1 C7 122.6(17) . . ?
 C4 C1 C14 120.0 . . ?
 S3 C12 H12 121.3 . . ?
 C7 C12 S3 117(3) . . ?
 C7 C12 H12 121.3 . . ?
 C031 C15 H15A 109.5 . . ?
 C031 C15 H15B 109.5 . . ?
 C031 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C19 C18 H18A 109.5 . . ?
 C19 C18 H18B 109.5 . . ?
 C19 C18 H18C 109.5 . . ?
 C18 C19 H19A 109.4 . . ?
 C18 C19 H19B 109.4 . . ?
 H19A C19 H19B 108.0 . . ?
 C1A C19 C18 111(2) . . ?
 C1A C19 H19A 109.4 . . ?
 C1A C19 H19B 109.4 . . ?
 C19 C1A H1AA 109.0 . . ?
 C19 C1A H1AB 109.0 . . ?
 C19 C1A C1B 113(2) . . ?
 H1AA C1A H1AB 107.8 . . ?
 C1B C1A H1AA 109.0 . . ?
 C1B C1A H1AB 109.0 . . ?
 C025 C1B H1BA 103.9 . . ?
 C025 C1B H1BB 103.9 . . ?
 C1A C1B C025 133(3) . . ?
 C1A C1B H1BA 103.9 . . ?
 C1A C1B H1BB 103.9 . . ?
 H1BA C1B H1BB 105.4 . . ?
 C029 C20 H20A 109.5 . . ?
 C029 C20 H20B 109.5 . . ?
 C029 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C01E C1G H1GA 108.8 . . ?
 C01E C1G H1GB 108.8 . . ?
 H1GA C1G H1GB 107.7 . . ?
 C1L C1G C01E 114(2) . . ?
 C1L C1G H1GA 108.8 . . ?
 C1L C1G H1GB 108.8 . . ?
 H1JA C1J H1JB 104.9 . . ?
 C1K C1J H1JA 102.4 . . ?
 C1K C1J H1JB 102.4 . . ?
 C1K C1J C1O 139(4) . . ?
 C1O C1J H1JA 102.4 . . ?
 C1O C1J H1JB 102.4 . . ?
 C1J C1K H1KA 108.2 . . ?
 C1J C1K H1KB 108.2 . . ?
 H1KA C1K H1KB 107.3 . . ?
 C1L C1K C1J 117(2) . . ?
 C1L C1K H1KA 108.2 . . ?
 C1L C1K H1KB 108.2 . . ?
 C1G C1L C1K 118(2) . . ?
 C1G C1L H1LA 107.8 . . ?
 C1G C1L H1LB 107.8 . . ?
 C1K C1L H1LA 107.8 . . ?
 C1K C1L H1LB 107.8 . . ?
 H1LA C1L H1LB 107.2 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C1D C17 H17A 109.5 . . ?
 C1D C17 H17B 109.5 . . ?
 C1D C17 H17C 109.5 . . ?
 C17 C1D H1DA 108.5 . . ?
 C17 C1D H1DB 108.5 . . ?
 H1DA C1D H1DB 107.5 . . ?
 C1E C1D C17 115.1(18) . . ?
 C1E C1D H1DA 108.5 . . ?
 C1E C1D H1DB 108.5 . . ?
 C1D C1E H1EA 108.2 . . ?
 C1D C1E H1EB 108.2 . . ?
 C1D C1E C1F 116.3(18) . . ?
 H1EA C1E H1EB 107.4 . . ?
 C1F C1E H1EA 108.2 . . ?
 C1F C1E H1EB 108.2 . . ?
 C1E C1F H1FA 108.3 . . ?
 C1E C1F H1FB 108.3 . . ?
 C1E C1F C1M 116.1(18) . . ?
 H1FA C1F H1FB 107.4 . . ?
 C1M C1F H1FA 108.3 . . ?
 C1M C1F H1FB 108.3 . . ?
 C1F C1M H1MA 108.5 . . ?
 C1F C1M H1MB 108.5 . . ?
 C1F C1M C1N 115.2(18) . . ?
 H1MA C1M H1MB 107.5 . . ?
 C1N C1M H1MA 108.5 . . ?
 C1N C1M H1MB 108.5 . . ?
 C1M C1N H1NA 108.3 . . ?
 C1M C1N H1NB 108.3 . . ?
 H1NA C1N H1NB 107.4 . . ?
 C1O C1N C1M 115.7(18) . . ?
 C1O C1N H1NA 108.3 . . ?
 C1O C1N H1NB 108.3 . . ?
 C1J C1O H1OA 98.9 . . ?
 C1J C1O H1OB 98.9 . . ?
 C1N C1O C1J 151(5) . . ?
 C1N C1O H1OA 98.9 . . ?
 C1N C1O H1OB 98.9 . . ?
 H1OA C1O H1OB 103.9 . . ?
 O13 C23 H23A 110.1 . . ?
 O13 C23 H23B 110.1 . . ?
 O13 C23 C1Y 108(3) . . ?
 H23A C23 H23B 108.4 . . ?
 C1Y C23 H23A 110.1 . . ?
 C1Y C23 H23B 110.1 . . ?
 H1CA C1C H1CB 110.5 . . ?
 C1H C1C H1CA 113.1 . . ?
 C1H C1C H1CB 113.1 . . ?
 C1H C1C C1R 93(2) . . ?
 C1R C1C H1CA 113.1 . . ?
 C1R C1C H1CB 113.1 . . ?
 C1C C1H H1HA 109.5 . . ?
 C1C C1H H1HB 109.5 . . ?
 H1HA C1H H1HB 108.1 . . ?
 C1I C1H C1C 111(2) . . ?
 C1I C1H H1HA 109.5 . . ?
 C1I C1H H1HB 109.5 . . ?
 C1H C1I H1IA 109.2 . . ?
 C1H C1I H1IB 109.2 . . ?
 C1H C1I C1P 112(2) . . ?
 H1IA C1I H1IB 107.9 . . ?
 C1P C1I H1IA 109.2 . . ?
 C1P C1I H1IB 109.2 . . ?
 C1I C1P H1PA 109.5 . . ?
 C1I C1P H1PB 109.5 . . ?
 C1I C1P H1PC 109.5 . . ?
 H1PA C1P H1PB 109.5 . . ?
 H1PA C1P H1PC 109.5 . . ?
 H1PB C1P H1PC 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C1Q C16 H16A 109.5 . . ?
 C1Q C16 H16B 109.5 . . ?
 C1Q C16 H16C 109.5 . . ?
 C16 C1Q H1QA 109.6 . . ?
 C16 C1Q H1QB 109.6 . . ?
 H1QA C1Q H1QB 108.2 . . ?
 C1R C1Q C16 110(2) . . ?
 C1R C1Q H1QA 109.6 . . ?
 C1R C1Q H1QB 109.6 . . ?
 C1C C1R H1R 115.0 . . ?
 C1Q C1R C1C 108(2) . . ?
 C1Q C1R H1R 115.0 . . ?
 C1Q C1R C1S 113(2) . . ?
 C1S C1R C1C 88.1(19) . . ?
 C1S C1R H1R 115.0 . . ?
 O11 C1S C1R 110(2) . . ?
 O11 C1S H1SA 109.6 . . ?
 O11 C1S H1SB 109.6 . . ?
 C1R C1S H1SA 109.6 . . ?
 C1R C1S H1SB 109.6 . . ?
 H1SA C1S H1SB 108.2 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C13 C21 H21A 109.5 . . ?
 C13 C21 H21B 109.5 . . ?
 C13 C21 H21C 109.5 . . ?
 C21 C13 H13A 108.2 . . ?
 C21 C13 H13B 108.2 . . ?
 C21 C13 C1Y 116(3) . . ?
 H13A C13 H13B 107.3 . . ?
 C1Y C13 H13A 108.2 . . ?
 C1Y C13 H13B 108.2 . . ?
 H1UA C1U H1UB 109.5 . . ?
 H1UA C1U H1UC 109.5 . . ?
 H1UB C1U H1UC 109.5 . . ?
 C1V C1U H1UA 109.5 . . ?
 C1V C1U H1UB 109.5 . . ?
 C1V C1U H1UC 109.5 . . ?
 C1U C1V H1VA 109.6 . . ?
 C1U C1V H1VB 109.6 . . ?
 H1VA C1V H1VB 108.1 . . ?
 C1W C1V C1U 110(2) . . ?
 C1W C1V H1VA 109.6 . . ?
 C1W C1V H1VB 109.6 . . ?
 C1V C1W H1WA 109.5 . . ?
 C1V C1W H1WB 109.5 . . ?
 C1V C1W C1X 111(2) . . ?
 H1WA C1W H1WB 108.1 . . ?
 C1X C1W H1WA 109.5 . . ?
 C1X C1W H1WB 109.5 . . ?
 C1W C1X H1XA 110.2 . . ?
 C1W C1X H1XB 110.2 . . ?
 C1W C1X C1Y 107.6(19) . . ?
 H1XA C1X H1XB 108.5 . . ?
 C1Y C1X H1XA 110.2 . . ?
 C1Y C1X H1XB 110.2 . . ?
 C23 C1Y H1Y 101.4 . . ?
 C13 C1Y C23 107.0(19) . . ?
 C13 C1Y H1Y 101.4 . . ?
 C1X C1Y C23 107(2) . . ?
 C1X C1Y C13 134(4) . . ?
 C1X C1Y H1Y 101.4 . . ?

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
 S001 C007 C00R C00B -2(3) . . . . ?
 S001 C007 C00R C01M -179(2) . . . . ?
 S001 C007 C00V C01Z -1(4) . . . . ?
 S002 N00T C018 C00F 0(2) . . . . ?
 S002 N00T C018 C01L 177(2) . . . . ?
 S003 C00M C00X S004 177.5(14) . . . . ?
 S003 C00M C00X C01E 1(3) . . . . ?
 S003 C00P C010 C01I -2(5) . . . . ?
 S003 C00P C01E C00X 0(3) . . . . ?
 S003 C00P C01E C1G 177(2) . . . . ?
 S004 C00E C00G C00M 3(3) . . . . ?
 S004 C00E C00G N014 -177.6(17) . . . . ?
 S004 C00E C01L C018 -19(4) . . . . ?
 S004 C00E C01L C01J 178(2) . . . . ?
 S004 C00X C01E C00P -175(2) . . . . ?
 S004 C00X C01E C1G 7(4) . . . . ?
 S005 C008 C009 C00C -7(3) . . . . ?
 S005 C008 C009 N00N 179.4(19) . . . . ?
 S005 C008 C00Z C00A -177(2) . . . . ?
 S005 C008 C00Z C00F -3(4) . . . . ?
 S005 C00B C00C S001 177.9(15) . . . . ?
 S005 C00B C00C C009 -2(3) . . . . ?
 S005 C00B C00R C007 -176.3(19) . . . . ?
 S005 C00B C00R C01M 1(4) . . . . ?
 C007 S001 C00C C009 179(3) . . . . ?
 C007 S001 C00C C00B -1(2) . . . . ?
 C007 C00R C01M C01N -116(3) . . . . ?
 C007 C00V C01Z C00L 13(5) . . . . ?
 C007 C00V C01Z C026 -179(3) . . . . ?
 C008 S005 C00B C00C -1(2) . . . . ?
 C008 S005 C00B C00R 176(3) . . . . ?
 C008 C009 C00C S001 -175(2) . . . . ?
 C008 C009 C00C C00B 6(3) . . . . ?
 C008 C009 N00N C00A -3(3) . . . . ?
 C008 C009 N00N C00Q -169(2) . . . . ?
 C009 C008 C00Z C00A 0(2) . . . . ?
 C009 C008 C00Z C00F 174(2) . . . . ?
 C009 N00N C00Q C025 104(3) . . . . ?
 C00A N00N C00Q C025 -57(4) . . . . ?
 C00A C01J C01L C00E 178(2) . . . . ?
 C00A C01J C01L C018 12(3) . . . . ?
 C00B S005 C008 C009 4.4(19) . . . . ?
 C00B S005 C008 C00Z -179(3) . . . . ?
 C00B C00R C01M C01N 68(3) . . . . ?
 C00C S001 C007 C00R 1.7(18) . . . . ?
 C00C S001 C007 C00V -180(2) . . . . ?
 C00C C009 N00N C00A -175(3) . . . . ?
 C00C C009 N00N C00Q 19(4) . . . . ?
 C00C C00B C00R C007 1(3) . . . . ?
 C00C C00B C00R C01M 178(2) . . . . ?
 C00D C00L C01Z C00V 171(2) . . . . ?
 C00D C00L C01Z C026 1(3) . . . . ?
 C00D C01D C02E F01S -180(2) . . . . ?
 C00D C01D C02E C028 3(4) . . . . ?
 C00D C01U C026 C01T 177(3) . . . . ?
 C00D C01U C026 C01Z 0(3) . . . . ?
 C00E S004 C00X C00M 3.0(19) . . . . ?
 C00E S004 C00X C01E 178(3) . . . . ?
 C00E C00G C00M S003 -180(2) . . . . ?
 C00E C00G C00M C00X -1(3) . . . . ?
 C00E C00G N014 C013 -166(2) . . . . ?
 C00E C00G N014 C01J -2(3) . . . . ?
 C00F C018 C01L C00E -166(3) . . . . ?
 C00F C018 C01L C01J -5(3) . . . . ?
 C00G C00E C01L C018 168(2) . . . . ?
 C00G C00E C01L C01J 5(2) . . . . ?
 C00G C00M C00X S004 -2(3) . . . . ?
 C00G C00M C00X C01E -178(2) . . . . ?
 C00G N014 C01J C00A 180(2) . . . . ?
 C00G N014 C01J C01L 5(3) . . . . ?
 F00H C00U C00W C00O 172(3) . . . . ?
 F00H C00U C012 C00S -170(3) . . . . ?
 F00H C00U C012 F01F 8(4) . . . . ?
 C00I C00O C00W C00U -4(4) . . . . ?
 C00I C00O C01C O016 -178(3) . . . . ?
 C00I C00O C01C C01I 0(3) . . . . ?
 C00I C00S C012 C00U -1(4) . . . . ?
 C00I C00S C012 F01F -179(3) . . . . ?
 C00I C01B C01I C010 -176(3) . . . . ?
 C00I C01B C01I C01C 1(3) . . . . ?
 O00J C00L C01Z C00V -16(4) . . . . ?
 O00J C00L C01Z C026 174(3) . . . . ?
 N00K S002 N00T C018 1.4(18) . . . . ?
 N00K C00F C00Z C008 3(4) . . . . ?
 N00K C00F C00Z C00A 176(2) . . . . ?
 N00K C00F C018 N00T -1(3) . . . . ?
 N00K C00F C018 C01L -179(2) . . . . ?
 C00L C00D C01D C02E 180(3) . . . . ?
 C00L C00D C01U C01R -180(2) . . . . ?
 C00L C00D C01U C026 1(3) . . . . ?
 C00L C01Z C026 C01T -178(2) . . . . ?
 C00L C01Z C026 C01U -1(3) . . . . ?
 C00M S003 C00P C010 -179(2) . . . . ?
 C00M S003 C00P C01E 1.1(18) . . . . ?
 C00M C00G N014 C013 13(4) . . . . ?
 C00M C00G N014 C01J 178(3) . . . . ?
 C00M C00X C01E C00P -1(3) . . . . ?
 C00M C00X C01E C1G -178(2) . . . . ?
 N00N C009 C00C S001 -3(5) . . . . ?
 N00N C009 C00C C00B 177(3) . . . . ?
 N00N C00A C00Z C008 -2(3) . . . . ?
 N00N C00A C00Z C00F -176(2) . . . . ?
 N00N C00A C01J N014 0(4) . . . . ?
 N00N C00A C01J C01L 174(2) . . . . ?
 N00N C00Q C025 C029 -52(3) . . . . ?
 N00N C00Q C025 C1B -176(2) . . . . ?
 C00O C00I C00S C012 1(4) . . . . ?
 C00O C00I C01B C011 -172(3) . . . . ?
 C00O C00I C01B C01I -1(3) . . . . ?
 C00O C01C C01I C010 177(2) . . . . ?
 C00O C01C C01I C01B 0(3) . . . . ?
 C00P S003 C00M C00G 178(3) . . . . ?
 C00P S003 C00M C00X -1.4(19) . . . . ?
 C00P C010 C01I C01B 180(3) . . . . ?
 C00P C010 C01I C01C 4(5) . . . . ?
 C00P C01E C1G C1L -86(3) . . . . ?
 C00Q C025 C029 C20 -82(3) . . . . ?
 C00Q C025 C1B C1A -171(3) . . . . ?
 C00R C007 C00V C01Z 178(3) . . . . ?
 C00R C00B C00C S001 0(3) . . . . ?
 C00R C00B C00C C009 -180(2) . . . . ?
 C00R C01M C01N C024 -176.5(18) . . . . ?
 C00S C00I C00O C00W 1(4) . . . . ?
 C00S C00I C00O C01C -177(2) . . . . ?
 C00S C00I C01B C011 4(5) . . . . ?
 C00S C00I C01B C01I 176(3) . . . . ?
 N00T S002 N00K C00F -2.1(19) . . . . ?
 N00T C018 C01L C00E 16(4) . . . . ?
 N00T C018 C01L C01J 177(2) . . . . ?
 C00V C007 C00R C00B 180(2) . . . . ?
 C00V C007 C00R C01M 3(4) . . . . ?
 C00V C01Z C026 C01T 12(4) . . . . ?
 C00V C01Z C026 C01U -171(2) . . . . ?
 C00W C00O C01C O016 4(4) . . . . ?
 C00W C00O C01C C01I -178(2) . . . . ?
 C00W C00U C012 C00S -1(4) . . . . ?
 C00W C00U C012 F01F 176(3) . . . . ?
 C00X S004 C00E C00G -3.4(17) . . . . ?
 C00X S004 C00E C01L -176(3) . . . . ?
 C00X C01E C1G C1L 91(3) . . . . ?
 C00Z C008 C009 C00C 175(2) . . . . ?
 C00Z C008 C009 N00N 2(3) . . . . ?
 C00Z C00A N00N C009 3(3) . . . . ?
 C00Z C00A N00N C00Q 166(2) . . . . ?
 C00Z C00A C01J N014 171(2) . . . . ?
 C00Z C00A C01J C01L -14(3) . . . . ?
 C00Z C00F N00K S002 -177(2) . . . . ?
 C00Z C00F C018 N00T 178.5(18) . . . . ?
 C00Z C00F C018 C01L 0(3) . . . . ?
 C010 C00P C01E C00X 180(2) . . . . ?
 C010 C00P C01E C1G -3(4) . . . . ?
 C011 C01B C01I C010 -4(4) . . . . ?
 C011 C01B C01I C01C 173(2) . . . . ?
 C012 C00U C00W C00O 4(4) . . . . ?
 C013 N014 C01J C00A -19(4) . . . . ?
 C013 N014 C01J C01L 166(2) . . . . ?
 C013 C021 C02B C02S 150(3) . . . . ?
 C013 C021 C02U C02Z 68(3) . . . . ?
 N014 C00G C00M S003 1(5) . . . . ?
 N014 C00G C00M C00X -180(3) . . . . ?
 N014 C013 C021 C02B -22(4) . . . . ?
 N014 C013 C021 C02U -170(2) . . . . ?
 N014 C01J C01L C00E -7(2) . . . . ?
 N014 C01J C01L C018 -172(2) . . . . ?
 C015 C011 C01B C00I 178(3) . . . . ?
 C015 C011 C01B C01I 7(4) . . . . ?
 O016 C01C C01I C010 -6(4) . . . . ?
 O016 C01C C01I C01B 177(3) . . . . ?
 C018 C00F N00K S002 2(2) . . . . ?
 C018 C00F C00Z C008 -176(2) . . . . ?
 C018 C00F C00Z C00A -4(3) . . . . ?
 C01A C011 C01B C00I -6(4) . . . . ?
 C01A C011 C01B C01I -177(3) . . . . ?
 C01B C00I C00O C00W 179(2) . . . . ?
 C01B C00I C00O C01C 0(3) . . . . ?
 C01B C00I C00S C012 -175(3) . . . . ?
 C01C C00O C00W C00U 174(3) . . . . ?
 C01D C00D C00L O00J 7(4) . . . . ?
 C01D C00D C00L C01Z -180(2) . . . . ?
 C01D C00D C01U C01R -1(4) . . . . ?
 C01D C00D C01U C026 179(2) . . . . ?
 C01E C00P C010 C01I 178(3) . . . . ?
 C01E C1G C1L C1K 179(2) . . . . ?
 C01G C01T C026 C01U 179(3) . . . . ?
 C01G C01T C026 C01Z -4(4) . . . . ?
 C01J C00A N00N C009 175(2) . . . . ?
 C01J C00A N00N C00Q -22(5) . . . . ?
 C01J C00A C00Z C008 -175(2) . . . . ?
 C01J C00A C00Z C00F 11(3) . . . . ?
 C01L C00E C00G C00M 178(2) . . . . ?
 C01L C00E C00G N014 -3(2) . . . . ?
 C01M C01N C024 C02J 173(2) . . . . ?
 C01N C024 C02J C02O -169(2) . . . . ?
 F01P C028 C02E C01D 177(3) . . . . ?
 F01P C028 C02E F01S -1(4) . . . . ?
 C01Q C01T C026 C01U 4(4) . . . . ?
 C01Q C01T C026 C01Z -180(3) . . . . ?
 C01R C01U C026 C01T -3(5) . . . . ?
 C01R C01U C026 C01Z -180(3) . . . . ?
 C01R C028 C02E C01D -9(5) . . . . ?
 C01R C028 C02E F01S 173(3) . . . . ?
 C01U C00D C00L O00J -174(3) . . . . ?
 C01U C00D C00L C01Z -1(3) . . . . ?
 C01U C00D C01D C02E 1(4) . . . . ?
 C01U C01R C028 F01P -176(3) . . . . ?
 C01U C01R C028 C02E 11(5) . . . . ?
 C021 C013 N014 C00G 89(3) . . . . ?
 C021 C013 N014 C01J -70(4) . . . . ?
 C021 C02U C02Z C02A -162(3) . . . . ?
 C024 C02J C02O C02X -66(4) . . . . ?
 C028 C01R C01U C00D -5(4) . . . . ?
 C028 C01R C01U C026 175(3) . . . . ?
 C029 C025 C1B C1A 59(5) . . . . ?
 C02B C021 C02U C02Z -81(3) . . . . ?
 C02H C02K C02L C02X -166(3) . . . . ?
 C02J C02O C02X C02L 179(3) . . . . ?
 C02K C02H C031 C15 176(3) . . . . ?
 C02K C02L C02X C02O 170(4) . . . . ?
 C02P C02A C02Z C02U -176(3) . . . . ?
 C02U C021 C02B C02S -60(4) . . . . ?
 C031 C02H C02K C02L -169(4) . . . . ?
 S1 C6 C4 O11 8(3) . . . . ?
 S1 C6 C4 C1 -177(2) . . . . ?
 C2 C5 C6 S1 0.9(18) . . . . ?
 C2 C5 C6 C4 -176.6(17) . . . . ?
 S3 C14 C10 O13 -6(3) . . . . ?
 S3 C14 C10 C5 -178(2) . . . . ?
 S3 C14 C1 C7 3(2) . . . . ?
 S3 C14 C1 C4 178.1(19) . . . . ?
 C9 S1 C6 C5 -3.9(16) . . . . ?
 C9 S1 C6 C4 173.2(15) . . . . ?
 C9 C2 C5 C10 -173.0(17) . . . . ?
 C9 C2 C5 C6 3(2) . . . . ?
 O11 C4 C1 C7 -10(3) . . . . ?
 O11 C4 C1 C14 175(3) . . . . ?
 O13 C10 C5 C2 3(3) . . . . ?
 O13 C10 C5 C6 -173(3) . . . . ?
 O13 C23 C1Y C13 71(4) . . . . ?
 O13 C23 C1Y C1X -78(4) . . . . ?
 C14 S3 C12 C7 -19(3) . . . . ?
 C14 C10 C5 C2 176.2(19) . . . . ?
 C14 C10 C5 C6 0.0 . . . . ?
 C10 O13 C23 C1Y -158(3) . . . . ?
 C10 C14 C1 C7 -176(2) . . . . ?
 C10 C14 C1 C4 0.0 . . . . ?
 C10 C5 C6 S1 177.5(16) . . . . ?
 C10 C5 C6 C4 0.0 . . . . ?
 C5 C2 C9 S1 -6(3) . . . . ?
 C5 C6 C4 O11 -175(3) . . . . ?
 C5 C6 C4 C1 0.0 . . . . ?
 C6 S1 C9 C2 6(2) . . . . ?
 C6 C4 C1 C7 175(2) . . . . ?
 C6 C4 C1 C14 0.0 . . . . ?
 C4 O11 C1S C1R -160(3) . . . . ?
 C1 C7 C12 S3 22(4) . . . . ?
 C1 C14 C10 O13 172(3) . . . . ?
 C1 C14 C10 C5 0.0 . . . . ?
 C12 S3 C14 C10 -173.6(18) . . . . ?
 C12 S3 C14 C1 8(2) . . . . ?
 C12 C7 C1 C14 -15(3) . . . . ?
 C12 C7 C1 C4 170(2) . . . . ?
 C18 C19 C1A C1B 57(6) . . . . ?
 C19 C1A C1B C025 149(4) . . . . ?
 C1B C025 C029 C20 45(4) . . . . ?
 C1J C1K C1L C1G -178(2) . . . . ?
 C1K C1J C1O C1N 115(13) . . . . ?
 C17 C1D C1E C1F 67(8) . . . . ?
 C1D C1E C1F C1M -176(5) . . . . ?
 C1E C1F C1M C1N 152(7) . . . . ?
 C1F C1M C1N C1O 159(6) . . . . ?
 C1M C1N C1O C1J 146(10) . . . . ?
 C1O C1J C1K C1L -132(5) . . . . ?
 C23 O13 C10 C14 84(4) . . . . ?
 C23 O13 C10 C5 -103(4) . . . . ?
 C1C C1H C1I C1P -150(5) . . . . ?
 C1C C1R C1S O11 -103(4) . . . . ?
 C1H C1C C1R C1Q -160(3) . . . . ?
 C1H C1C C1R C1S 87(3) . . . . ?
 C16 C1Q C1R C1C 143(5) . . . . ?
 C16 C1Q C1R C1S -122(5) . . . . ?
 C1Q C1R C1S O11 148(4) . . . . ?
 C1R C1C C1H C1I 139(4) . . . . ?
 C1S O11 C4 C6 77(4) . . . . ?
 C1S O11 C4 C1 -97(4) . . . . ?
 C21 C13 C1Y C23 147(4) . . . . ?
 C21 C13 C1Y C1X -77(6) . . . . ?
 C1U C1V C1W C1X -178(5) . . . . ?
 C1V C1W C1X C1Y -139(5) . . . . ?
 C1W C1X C1Y C23 -39(4) . . . . ?
 C1W C1X C1Y C13 -174(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
