# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_cu_2017149_0m
_database_code_depnum_ccdc_archive 'CCDC 1977933'
loop_
_audit_author_name
_audit_author_address
'Zai-Yong Zhang'
;Chinese Academy of Sciences Shanghai Institute of Materia Medica
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H29 N O4'
_chemical_formula_sum            'C25 H29 N O4'
_chemical_formula_weight         407.49
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.0309(4)
_cell_length_b                   13.0280(5)
_cell_length_c                   19.9637(8)
_cell_angle_alpha                99.064(2)
_cell_angle_beta                 98.729(2)
_cell_angle_gamma                91.614(2)
_cell_volume                     2289.36(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.013
_cell_measurement_theta_min      3.441
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1156 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.7802. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27107
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        62.988
_diffrn_reflns_theta_max         62.988
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_full    0.586
_reflns_Friedel_fraction_max     0.586
_reflns_number_gt                10938
_reflns_number_total             11398
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 3933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         11398
_refine_ls_number_restraints     1138
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.072
_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)+(0.1780P)²+0.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64-C63 \\sim C65-C63 \\sim C63-C66 \\sim C63-C67 \\sim C68-C63
 with sigma of 0.02
 C105-C99 \\sim C104-C99 \\sim C103-C99 \\sim C102-C99 \\sim C101-C99 \\sim
C100-C99
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C103) \\sim Ueq, Uanis(C102) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C105) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C104(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C100(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C66(0.5) H66A(0.5)
 H66B(0.5) H66C(0.5) C103(0.5) H10G(0.5) H10H(0.5) H10I(0.5) C64(0.5) H64A(0.5)
 H64B(0.5) H64C(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C101(0.5) H10J(0.5)
 H10K(0.5) H10L(0.5) C105(0.5) H10M(0.5) H10N(0.5) H10O(0.5) C102(0.5)
 H10P(0.5) H10Q(0.5) H10R(0.5)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C55(H55), C31(H31), C82(H82)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C56(H56A,H56B), C32(H32A,H32B), C92(H92A,H92B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C20(H20), C21(H21), C22(H22), C23(H23), C10(H10), C9(H9),
 C59(H59), C75(H75), C74(H74), C58(H58), C76(H76), C62(H62), C73(H73), C61(H61),
  C47(H47), C38(H38), C49(H49), C37(H37), C48(H48), C34(H34), C50(H50),
 C35(H35), C97(H97), C98(H98), C95(H95), C89(H89), C94(H94), C88(H88), C90(H90),
  C87(H87)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C3(H3A,H3B,
 H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C53(H53A,H53B,H53C), C52(H52A,H52B,
 H52C), C51(H51A,H51B,H51C), C68(H68A,H68B,H68C), C65(H65A,H65B,H65C), C28(H28A,
 H28B,H28C), C41(H41A,H41B,H41C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C40(H40A,H40B,H40C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C104(H10A,H10B,
 H10C), C100(H10D,H10E,H10F), C42(H42A,H42B,H42C), C79(H79A,H79B,H79C),
 C66(H66A,H66B,H66C), C103(H10G,H10H,H10I), C64(H64A,H64B,H64C), C67(H67A,H67B,
 H67C), C101(H10J,H10K,H10L), C105(H10M,H10N,H10O), C102(H10P,H10Q,H10R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O3 O 0.2399(5) 0.7586(3) 0.1123(2) 0.0647(10) Uani 1 1 d . U . . .
O4 O 0.1248(5) 0.6307(3) 0.29934(19) 0.0621(9) Uani 1 1 d . U . . .
O2 O -0.0940(4) 0.7509(3) 0.1337(2) 0.0573(8) Uani 1 1 d . U . . .
O1 O -0.1195(6) 0.9065(4) 0.1964(3) 0.0913(15) Uani 1 1 d . U . . .
N1 N 0.1619(4) 0.7158(3) 0.2092(2) 0.0462(8) Uani 1 1 d . U . . .
C19 C 0.2953(5) 0.5938(4) 0.1516(2) 0.0463(9) Uani 1 1 d . U . . .
C6 C 0.6097(7) 0.9229(5) 0.3110(3) 0.0642(13) Uani 1 1 d . U . . .
H6 H 0.6989 0.9356 0.2931 0.077 Uiso 1 1 calc R . . . .
C25 C 0.1754(6) 0.6324(4) 0.2466(2) 0.0472(10) Uani 1 1 d . U . . .
C18 C 0.2336(5) 0.6977(4) 0.1520(2) 0.0455(9) Uani 1 1 d . U . . .
C13 C -0.0552(6) 0.8285(4) 0.1853(3) 0.0588(12) Uani 1 1 d . U . . .
C8 C 0.3402(6) 0.9002(4) 0.2917(3) 0.0536(11) Uani 1 1 d . U . . .
C24 C 0.2614(5) 0.5559(4) 0.2088(2) 0.0458(9) Uani 1 1 d . U . . .
C7 C 0.4737(7) 0.9178(4) 0.2686(3) 0.0629(13) Uani 1 1 d . U . . .
H7 H 0.4716 0.9265 0.2221 0.076 Uiso 1 1 calc R . . . .
C5 C 0.6201(6) 0.9102(4) 0.3790(3) 0.0532(11) Uani 1 1 d . U . . .
C20 C 0.3760(6) 0.5372(4) 0.1066(3) 0.0545(11) Uani 1 1 d . U . . .
H20 H 0.3992 0.5631 0.0673 0.065 Uiso 1 1 calc R . . . .
C21 C 0.4223(7) 0.4407(4) 0.1207(3) 0.0634(13) Uani 1 1 d . U . . .
H21 H 0.4778 0.4000 0.0905 0.076 Uiso 1 1 calc R . . . .
C22 C 0.3887(7) 0.4033(4) 0.1779(3) 0.0636(13) Uani 1 1 d . U . . .
H22 H 0.4226 0.3376 0.1867 0.076 Uiso 1 1 calc R . . . .
C12 C 0.0885(6) 0.8101(4) 0.2330(3) 0.0547(11) Uani 1 1 d . U . . .
H12 H 0.0581 0.8013 0.2779 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3066(6) 0.4597(4) 0.2227(3) 0.0568(12) Uani 1 1 d . U . . .
H23 H 0.2821 0.4333 0.2617 0.068 Uiso 1 1 calc R . . . .
C11 C 0.1922(7) 0.9072(4) 0.2466(3) 0.0622(13) Uani 1 1 d . U . . .
H11A H 0.2125 0.9236 0.2019 0.075 Uiso 1 1 calc R . . . .
H11B H 0.1394 0.9660 0.2683 0.075 Uiso 1 1 calc R . . . .
C10 C 0.4872(7) 0.8879(6) 0.4014(3) 0.0689(15) Uani 1 1 d . U . . .
H10 H 0.4898 0.8765 0.4474 0.083 Uiso 1 1 calc R . . . .
C9 C 0.3495(7) 0.8819(5) 0.3584(3) 0.0690(14) Uani 1 1 d . U . . .
H9 H 0.2606 0.8650 0.3752 0.083 Uiso 1 1 calc R . . . .
C4 C 0.7717(6) 0.9232(5) 0.4279(3) 0.0635(13) Uani 1 1 d . U . . .
C14 C -0.2137(7) 0.7612(5) 0.0749(3) 0.0671(14) Uani 1 1 d . U . . .
C16 C -0.3628(8) 0.7817(8) 0.1017(5) 0.103(2) Uani 1 1 d . U . . .
H16A H -0.3782 0.7336 0.1334 0.154 Uiso 1 1 calc GR . . . .
H16B H -0.4455 0.7711 0.0630 0.154 Uiso 1 1 calc GR . . . .
H16C H -0.3597 0.8535 0.1258 0.154 Uiso 1 1 calc GR . . . .
C15 C -0.2143(14) 0.6571(8) 0.0321(6) 0.132(4) Uani 1 1 d . U . . .
H15A H -0.1171 0.6483 0.0163 0.198 Uiso 1 1 calc GR . . . .
H15B H -0.2941 0.6512 -0.0077 0.198 Uiso 1 1 calc GR . . . .
H15C H -0.2320 0.6031 0.0594 0.198 Uiso 1 1 calc GR . . . .
C17 C -0.1658(12) 0.8481(8) 0.0414(5) 0.110(3) Uani 1 1 d . U . . .
H17A H -0.1865 0.9147 0.0679 0.164 Uiso 1 1 calc GR . . . .
H17B H -0.2213 0.8409 -0.0054 0.164 Uiso 1 1 calc GR . . . .
H17C H -0.0580 0.8460 0.0397 0.164 Uiso 1 1 calc GR . . . .
C3 C 0.7727(12) 0.8527(10) 0.4840(6) 0.120(3) Uani 1 1 d . U . . .
H3A H 0.7222 0.8868 0.5209 0.179 Uiso 1 1 calc GR . . . .
H3B H 0.8766 0.8413 0.5027 0.179 Uiso 1 1 calc GR . . . .
H3C H 0.7200 0.7857 0.4636 0.179 Uiso 1 1 calc GR . . . .
C2 C 0.8992(11) 0.8857(10) 0.3917(6) 0.119(3) Uani 1 1 d . U . . .
H2A H 0.8776 0.8128 0.3701 0.178 Uiso 1 1 calc GR . . . .
H2B H 0.9919 0.8916 0.4250 0.178 Uiso 1 1 calc GR . . . .
H2C H 0.9112 0.9282 0.3563 0.178 Uiso 1 1 calc GR . . . .
C1 C 0.7947(15) 1.0326(8) 0.4612(7) 0.139(4) Uani 1 1 d . U . . .
H1A H 0.7816 1.0779 0.4262 0.209 Uiso 1 1 calc GR . . . .
H1B H 0.8964 1.0446 0.4873 0.209 Uiso 1 1 calc GR . . . .
H1C H 0.7215 1.0483 0.4925 0.209 Uiso 1 1 calc GR . . . .
O9 O 0.7269(4) 0.4234(3) 0.78326(18) 0.0587(9) Uani 1 1 d . U . . .
O11 O 0.2572(4) 0.5743(2) 0.84362(17) 0.0507(8) Uani 1 1 d . U . . .
O10 O 0.4756(4) 0.4078(3) 0.96347(19) 0.0603(9) Uani 1 1 d . U . . .
O12 O 0.4980(4) 0.6130(3) 0.8913(2) 0.0629(10) Uani 1 1 d . U . . .
N3 N 0.5661(4) 0.4119(3) 0.86153(18) 0.0408(8) Uani 1 1 d . U . . .
C69 C 0.7067(5) 0.4145(3) 0.8410(2) 0.0406(9) Uani 1 1 d . U . . .
C70 C 0.5785(5) 0.4031(3) 0.9311(2) 0.0420(9) Uani 1 1 d . U . . .
C55 C 0.4316(5) 0.4456(3) 0.8228(2) 0.0419(9) Uani 1 1 d . U . . .
H55 H 0.4558 0.4530 0.7765 0.050 Uiso 1 1 calc R . . . .
C59 C 0.3637(6) 0.1600(4) 0.6629(3) 0.0559(11) Uani 1 1 d . U . . .
H59 H 0.3991 0.1572 0.6203 0.067 Uiso 1 1 calc R . . . .
C3BA C 0.3991(5) 0.5549(3) 0.8578(2) 0.0430(9) Uani 1 1 d . U . . .
C57 C 0.3156(5) 0.2639(3) 0.7672(2) 0.0433(9) Uani 1 1 d . U . . .
C56 C 0.2983(5) 0.3668(4) 0.8110(3) 0.0478(10) Uani 1 1 d . U . . .
H56A H 0.2782 0.3533 0.8563 0.057 Uiso 1 1 calc R . . . .
H56B H 0.2090 0.3988 0.7893 0.057 Uiso 1 1 calc R . . . .
C54 C 0.2000(6) 0.6779(4) 0.8680(3) 0.0556(12) Uani 1 1 d . U . . .
C60 C 0.3132(6) 0.0685(4) 0.6813(3) 0.0536(11) Uani 1 1 d . U . . .
C75 C 0.9752(6) 0.3848(5) 1.0272(3) 0.0622(13) Uani 1 1 d . U . . .
H75 H 1.0313 0.3801 1.0708 0.075 Uiso 1 1 calc R . . . .
C74 C 1.0489(6) 0.3923(4) 0.9722(3) 0.0607(12) Uani 1 1 d . U . . .
H74 H 1.1552 0.3915 0.9785 0.073 Uiso 1 1 calc R . . . .
C58 C 0.3642(6) 0.2553(4) 0.7049(3) 0.0529(11) Uani 1 1 d . U . . .
H58 H 0.3991 0.3162 0.6902 0.063 Uiso 1 1 calc R . . . .
C76 C 0.8185(6) 0.3842(4) 1.0192(3) 0.0551(11) Uani 1 1 d . U . . .
H76 H 0.7666 0.3778 1.0564 0.066 Uiso 1 1 calc R . . . .
C72 C 0.8164(5) 0.4005(3) 0.9010(2) 0.0393(9) Uani 1 1 d . U . . .
C62 C 0.2691(10) 0.1733(5) 0.7868(3) 0.080(2) Uani 1 1 d . U . . .
H62 H 0.2369 0.1762 0.8302 0.096 Uiso 1 1 calc R . . . .
C71 C 0.7420(5) 0.3933(3) 0.9549(2) 0.0424(9) Uani 1 1 d . U . . .
C73 C 0.9722(5) 0.4008(4) 0.9087(3) 0.0558(11) Uani 1 1 d . U . . .
H73 H 1.0237 0.4068 0.8713 0.067 Uiso 1 1 calc R . . . .
C63 C 0.3092(7) -0.0349(4) 0.6333(3) 0.0694(15) Uani 1 1 d D U . . .
C61 C 0.2682(10) 0.0774(4) 0.7446(3) 0.080(2) Uani 1 1 d . U . . .
H61 H 0.2356 0.0165 0.7599 0.097 Uiso 1 1 calc R . . . .
C53 C 0.2192(9) 0.6966(5) 0.9455(3) 0.0743(16) Uani 1 1 d . U . . .
H53A H 0.1626 0.6418 0.9609 0.111 Uiso 1 1 calc GR . . . .
H53B H 0.1817 0.7645 0.9615 0.111 Uiso 1 1 calc GR . . . .
H53C H 0.3257 0.6955 0.9644 0.111 Uiso 1 1 calc GR . . . .
C52 C 0.0382(9) 0.6645(6) 0.8376(6) 0.104(3) Uani 1 1 d . U . . .
H52A H 0.0285 0.6458 0.7876 0.156 Uiso 1 1 calc GR . . . .
H52B H -0.0105 0.7298 0.8491 0.156 Uiso 1 1 calc GR . . . .
H52C H -0.0099 0.6092 0.8561 0.156 Uiso 1 1 calc GR . . . .
C51 C 0.2847(11) 0.7620(5) 0.8416(5) 0.091(2) Uani 1 1 d . U . . .
H51A H 0.3919 0.7622 0.8595 0.137 Uiso 1 1 calc GR . . . .
H51B H 0.2468 0.8301 0.8569 0.137 Uiso 1 1 calc GR . . . .
H51C H 0.2698 0.7479 0.7913 0.137 Uiso 1 1 calc GR . . . .
C68 C 0.4643(12) -0.0559(8) 0.6138(7) 0.129(4) Uani 1 1 d D U . . .
H68A H 0.5009 0.0034 0.5950 0.194 Uiso 1 1 calc GR . . . .
H68B H 0.4573 -0.1189 0.5792 0.194 Uiso 1 1 calc GR . . . .
H68C H 0.5341 -0.0656 0.6547 0.194 Uiso 1 1 calc GR . . . .
C65 C 0.184(3) -0.1121(17) 0.6438(14) 0.130(6) Uani 0.5 1 d D U P A 1
H65A H 0.2030 -0.1269 0.6909 0.195 Uiso 0.5 1 calc GR . P A 1
H65B H 0.1834 -0.1770 0.6114 0.195 Uiso 0.5 1 calc GR . P A 1
H65C H 0.0865 -0.0812 0.6358 0.195 Uiso 0.5 1 calc GR . P A 1
O8 O 0.7999(4) 0.4345(3) 0.62577(19) 0.0550(8) Uani 1 1 d . U . . .
O7 O 0.5622(5) 0.4083(4) 0.5695(3) 0.0941(17) Uani 1 1 d . U . . .
O6 O 0.3621(5) 0.5499(4) 0.6816(2) 0.0799(13) Uani 1 1 d . U . . .
O5 O 0.5601(5) 0.6466(5) 0.5019(2) 0.0864(14) Uani 1 1 d . U . . .
N2 N 0.5007(5) 0.6073(3) 0.6038(2) 0.0531(9) Uani 1 1 d . U . . .
C30 C 0.6634(6) 0.4629(4) 0.6047(3) 0.0584(12) Uani 1 1 d . U . . .
C46 C 0.2423(5) 0.5984(3) 0.5749(2) 0.0461(10) Uani 1 1 d . U . . .
C44 C 0.4675(6) 0.6307(4) 0.5375(3) 0.0534(11) Uani 1 1 d . U . . .
C45 C 0.3024(6) 0.6270(4) 0.5204(3) 0.0509(10) Uani 1 1 d . U . . .
C47 C 0.0904(6) 0.5876(5) 0.5717(3) 0.0626(13) Uani 1 1 d . U . . .
H47 H 0.0483 0.5692 0.6093 0.075 Uiso 1 1 calc R . . . .
C33 C 0.7190(6) 0.7303(4) 0.7302(3) 0.0617(12) Uani 1 1 d . U . . .
C38 C 0.6661(8) 0.7670(5) 0.7886(4) 0.0734(15) Uani 1 1 d . U . . .
H38 H 0.6125 0.7205 0.8096 0.088 Uiso 1 1 calc R . . . .
C36 C 0.7603(6) 0.9405(4) 0.7907(3) 0.0515(10) Uani 1 1 d . U . . .
C49 C 0.0593(7) 0.6289(5) 0.4573(3) 0.0674(14) Uani 1 1 d . U . . .
H49 H -0.0058 0.6364 0.4164 0.081 Uiso 1 1 calc R . . . .
C31 C 0.6514(7) 0.5804(4) 0.6289(3) 0.0633(13) Uani 1 1 d . U . . .
H31 H 0.7202 0.6174 0.6046 0.076 Uiso 1 1 calc R . . . .
C43 C 0.3690(6) 0.5815(4) 0.6280(3) 0.0528(11) Uani 1 1 d . U . . .
C39 C 0.7874(8) 1.0542(4) 0.8270(3) 0.0704(15) Uani 1 1 d . U . . .
C37 C 0.6873(8) 0.8685(5) 0.8180(4) 0.0710(15) Uani 1 1 d . U . . .
H37 H 0.6493 0.8903 0.8595 0.085 Uiso 1 1 calc R . . . .
C48 C -0.0006(7) 0.6039(5) 0.5126(4) 0.0693(15) Uani 1 1 d . U . . .
H48 H -0.1065 0.5979 0.5100 0.083 Uiso 1 1 calc R . . . .
C34 C 0.7962(9) 0.7999(5) 0.7013(4) 0.0787(17) Uani 1 1 d . U . . .
H34 H 0.8344 0.7767 0.6601 0.094 Uiso 1 1 calc R . . . .
C50 C 0.2119(7) 0.6431(5) 0.4602(3) 0.0624(13) Uani 1 1 d . U . . .
H50 H 0.2536 0.6629 0.4230 0.075 Uiso 1 1 calc R . . . .
C35 C 0.8190(9) 0.9047(4) 0.7322(3) 0.0736(17) Uani 1 1 d . U . . .
H35 H 0.8753 0.9514 0.7125 0.088 Uiso 1 1 calc R . . . .
C32 C 0.7039(8) 0.6139(4) 0.7039(3) 0.0689(15) Uani 1 1 d . U . . .
H32A H 0.8028 0.5848 0.7157 0.083 Uiso 1 1 calc R . . . .
H32B H 0.6332 0.5822 0.7292 0.083 Uiso 1 1 calc R . . . .
C28 C 0.7328(9) 0.2486(5) 0.6237(4) 0.0784(17) Uani 1 1 d . U . . .
H28A H 0.6990 0.2774 0.6668 0.118 Uiso 1 1 calc GR . . . .
H28B H 0.7821 0.1836 0.6289 0.118 Uiso 1 1 calc GR . . . .
H28C H 0.6462 0.2347 0.5868 0.118 Uiso 1 1 calc GR . . . .
C29 C 0.8418(6) 0.3255(4) 0.6060(3) 0.0577(12) Uani 1 1 d . U . . .
C41 C 0.9150(17) 1.0666(9) 0.8803(7) 0.143(4) Uani 1 1 d . U . . .
H41A H 0.9011 1.0203 0.9133 0.215 Uiso 1 1 calc GR . . . .
H41B H 0.9260 1.1390 0.9038 0.215 Uiso 1 1 calc GR . . . .
H41C H 1.0054 1.0491 0.8602 0.215 Uiso 1 1 calc GR . . . .
C26 C 0.9941(9) 0.3263(6) 0.6510(5) 0.094(2) Uani 1 1 d . U . . .
H26A H 1.0690 0.3649 0.6325 0.141 Uiso 1 1 calc GR . . . .
H26B H 1.0237 0.2546 0.6515 0.141 Uiso 1 1 calc GR . . . .
H26C H 0.9876 0.3599 0.6979 0.141 Uiso 1 1 calc GR . . . .
C27 C 0.8492(10) 0.3081(5) 0.5297(4) 0.0812(18) Uani 1 1 d . U . . .
H27A H 0.7479 0.2920 0.5037 0.122 Uiso 1 1 calc GR . . . .
H27B H 0.9125 0.2499 0.5186 0.122 Uiso 1 1 calc GR . . . .
H27C H 0.8920 0.3712 0.5173 0.122 Uiso 1 1 calc GR . . . .
C40 C 0.8094(17) 1.1255(7) 0.7755(6) 0.129(3) Uani 1 1 d . U . . .
H40A H 0.8801 1.0957 0.7461 0.194 Uiso 1 1 calc GR . . . .
H40B H 0.8494 1.1941 0.8002 0.194 Uiso 1 1 calc GR . . . .
H40C H 0.7129 1.1327 0.7472 0.194 Uiso 1 1 calc GR . . . .
O14 O 0.9560(6) 0.3890(3) 0.1906(2) 0.0774(12) Uani 1 1 d . U . . .
O13 O 0.7633(7) 0.2885(5) 0.3686(3) 0.0976(16) Uani 1 1 d . U . . .
O15 O 1.2205(7) 0.2085(7) 0.2683(3) 0.119(2) Uani 1 1 d . U . . .
O16 O 1.1304(5) 0.2529(5) 0.3649(3) 0.0939(16) Uani 1 1 d . U . . .
N4 N 0.8804(5) 0.3170(4) 0.2790(2) 0.0626(11) Uani 1 1 d . U . . .
C84 C 0.8876(6) 0.3926(4) 0.2375(3) 0.0575(12) Uani 1 1 d . U . . .
C85 C 0.7924(7) 0.3442(5) 0.3284(3) 0.0686(14) Uani 1 1 d . U . . .
C96 C 0.4751(6) 0.1159(4) 0.0842(3) 0.0575(12) Uani 1 1 d . U . . .
C97 C 0.6012(8) 0.1383(6) 0.0541(4) 0.0854(19) Uani 1 1 d . U . . .
H97 H 0.5867 0.1433 0.0066 0.102 Uiso 1 1 calc R . . . .
C99 C 0.3201(6) 0.0921(4) 0.0392(3) 0.0614(13) Uani 1 1 d D U . . .
C98 C 0.7408(8) 0.1530(6) 0.0896(4) 0.0826(17) Uani 1 1 d . U . . .
H98 H 0.8222 0.1668 0.0667 0.099 Uiso 1 1 calc R . . . .
C95 C 0.5000(7) 0.1155(5) 0.1527(3) 0.0702(15) Uani 1 1 d . U . . .
H95 H 0.4171 0.1048 0.1754 0.084 Uiso 1 1 calc R . . . .
C80 C 1.2781(7) 0.2678(6) 0.4115(4) 0.0751(16) Uani 1 1 d . U . . .
C91 C 0.7971(6) 0.4782(4) 0.2644(3) 0.0581(11) Uani 1 1 d . U . . .
C89 C 0.6728(11) 0.6348(6) 0.2794(6) 0.105(2) Uani 1 1 d . U . . .
H89 H 0.6454 0.6995 0.2663 0.126 Uiso 1 1 calc R . . . .
C94 C 0.6452(8) 0.1304(5) 0.1911(4) 0.0797(17) Uani 1 1 d . U . . .
H94 H 0.6598 0.1283 0.2390 0.096 Uiso 1 1 calc R . . . .
C86 C 0.7406(7) 0.4484(5) 0.3199(3) 0.0675(13) Uani 1 1 d . U . . .
C93 C 0.7676(7) 0.1484(4) 0.1587(4) 0.0726(15) Uani 1 1 d . U . . .
C88 C 0.6206(9) 0.6032(7) 0.3362(5) 0.098(2) Uani 1 1 d . U . . .
H88 H 0.5584 0.6478 0.3606 0.118 Uiso 1 1 calc R . . . .
C90 C 0.7659(9) 0.5711(5) 0.2415(5) 0.0859(19) Uani 1 1 d . U . . .
H90 H 0.8039 0.5907 0.2033 0.103 Uiso 1 1 calc R . . . .
C82 C 0.9474(8) 0.2135(5) 0.2672(4) 0.0756(16) Uani 1 1 d . U . . .
H82 H 0.8967 0.1674 0.2934 0.091 Uiso 1 1 calc R . . . .
C92 C 0.9282(8) 0.1603(5) 0.1963(4) 0.0840(19) Uani 1 1 d . U . . .
H92A H 0.9679 0.0902 0.1959 0.101 Uiso 1 1 calc R . . . .
H92B H 0.9896 0.1991 0.1706 0.101 Uiso 1 1 calc R . . . .
C81 C 1.1175(7) 0.2240(5) 0.2995(4) 0.0711(15) Uani 1 1 d . U . . .
C77 C 1.3633(12) 0.3573(10) 0.3970(6) 0.126(4) Uani 1 1 d . U . . .
H77A H 1.3961 0.3394 0.3522 0.189 Uiso 1 1 calc GR . . . .
H77B H 1.4513 0.3755 0.4328 0.189 Uiso 1 1 calc GR . . . .
H77C H 1.2995 0.4169 0.3964 0.189 Uiso 1 1 calc GR . . . .
C87 C 0.6539(8) 0.5157(7) 0.3568(4) 0.089(2) Uani 1 1 d . U . . .
H87 H 0.6195 0.4980 0.3963 0.107 Uiso 1 1 calc R . . . .
C78 C 1.2369(12) 0.2921(11) 0.4803(5) 0.124(3) Uani 1 1 d . U . . .
H78A H 1.1644 0.3467 0.4808 0.187 Uiso 1 1 calc GR . . . .
H78B H 1.3268 0.3164 0.5138 0.187 Uiso 1 1 calc GR . . . .
H78C H 1.1919 0.2295 0.4923 0.187 Uiso 1 1 calc GR . . . .
C104 C 0.294(2) -0.0209(9) 0.0168(11) 0.091(4) Uani 0.5 1 d D U P B 2
H10A H 0.3196 -0.0399 -0.0293 0.136 Uiso 0.5 1 calc GR . P B 2
H10B H 0.1880 -0.0405 0.0161 0.136 Uiso 0.5 1 calc GR . P B 2
H10C H 0.3566 -0.0576 0.0489 0.136 Uiso 0.5 1 calc GR . P B 2
C100 C 0.3010(18) 0.1635(13) -0.0152(9) 0.080(4) Uani 0.5 1 d D U P B 2
H10D H 0.3071 0.2362 0.0075 0.121 Uiso 0.5 1 calc GR . P B 2
H10E H 0.2030 0.1473 -0.0443 0.121 Uiso 0.5 1 calc GR . P B 2
H10F H 0.3806 0.1525 -0.0435 0.121 Uiso 0.5 1 calc GR . P B 2
C42 C 0.6507(18) 1.0932(10) 0.8504(9) 0.166(5) Uani 1 1 d . U . . .
H42A H 0.5669 1.0794 0.8122 0.249 Uiso 1 1 calc GR . . . .
H42B H 0.6649 1.1684 0.8666 0.249 Uiso 1 1 calc GR . . . .
H42C H 0.6288 1.0581 0.8880 0.249 Uiso 1 1 calc GR . . . .
C79 C 1.3521(17) 0.1689(12) 0.4064(8) 0.155(5) Uani 1 1 d . U . . .
H79A H 1.2834 0.1139 0.4141 0.232 Uiso 1 1 calc GR . . . .
H79B H 1.4425 0.1754 0.4412 0.232 Uiso 1 1 calc GR . . . .
H79C H 1.3799 0.1512 0.3606 0.232 Uiso 1 1 calc GR . . . .
C66 C 0.175(2) -0.0427(16) 0.5779(11) 0.105(5) Uani 0.5 1 d D U P A 2
H66A H 0.0946 -0.0854 0.5893 0.158 Uiso 0.5 1 calc GR . P A 2
H66B H 0.2028 -0.0749 0.5340 0.158 Uiso 0.5 1 calc GR . P A 2
H66C H 0.1408 0.0271 0.5741 0.158 Uiso 0.5 1 calc GR . P A 2
C103 C 0.211(2) 0.0300(17) 0.0695(12) 0.111(5) Uani 0.5 1 d D U P B 1
H10G H 0.2424 -0.0416 0.0682 0.166 Uiso 0.5 1 calc GR . P B 1
H10H H 0.1104 0.0294 0.0428 0.166 Uiso 0.5 1 calc GR . P B 1
H10I H 0.2090 0.0619 0.1172 0.166 Uiso 0.5 1 calc GR . P B 1
C64 C 0.315(2) -0.1265(8) 0.6777(8) 0.091(4) Uani 0.5 1 d D U P A 2
H64A H 0.4194 -0.1377 0.6952 0.137 Uiso 0.5 1 calc GR . P A 2
H64B H 0.2680 -0.1905 0.6489 0.137 Uiso 0.5 1 calc GR . P A 2
H64C H 0.2603 -0.1076 0.7164 0.137 Uiso 0.5 1 calc GR . P A 2
C67 C 0.255(3) -0.0185(13) 0.5558(8) 0.105(5) Uani 0.5 1 d D U P A 1
H67A H 0.1537 0.0069 0.5515 0.158 Uiso 0.5 1 calc GR . P A 1
H67B H 0.2551 -0.0849 0.5249 0.158 Uiso 0.5 1 calc GR . P A 1
H67C H 0.3239 0.0326 0.5435 0.158 Uiso 0.5 1 calc GR . P A 1
C101 C 0.254(2) 0.1880(13) 0.0199(13) 0.106(5) Uani 0.5 1 d D U P B 1
H10J H 0.2992 0.2484 0.0531 0.159 Uiso 0.5 1 calc GR . P B 1
H10K H 0.1454 0.1834 0.0199 0.159 Uiso 0.5 1 calc GR . P B 1
H10L H 0.2734 0.1957 -0.0261 0.159 Uiso 0.5 1 calc GR . P B 1
C105 C 0.325(2) 0.0103(15) -0.0253(10) 0.103(5) Uani 0.5 1 d D U P B 1
H10M H 0.3573 0.0444 -0.0614 0.155 Uiso 0.5 1 calc GR . P B 1
H10N H 0.2245 -0.0232 -0.0417 0.155 Uiso 0.5 1 calc GR . P B 1
H10O H 0.3955 -0.0424 -0.0138 0.155 Uiso 0.5 1 calc GR . P B 1
C102 C 0.1965(15) 0.1236(14) 0.0818(9) 0.088(4) Uani 0.5 1 d D U P B 2
H10P H 0.2143 0.0948 0.1246 0.132 Uiso 0.5 1 calc GR . P B 2
H10Q H 0.0989 0.0964 0.0556 0.132 Uiso 0.5 1 calc GR . P B 2
H10R H 0.1971 0.1996 0.0924 0.132 Uiso 0.5 1 calc GR . P B 2


_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
O3 C18 1.211(6) . ?
O4 C25 1.213(6) . ?
O2 C13 1.321(7) . ?
O2 C14 1.496(6) . ?
O1 C13 1.193(7) . ?
N1 C25 1.410(6) . ?
N1 C18 1.389(6) . ?
N1 C12 1.460(6) . ?
C19 C18 1.479(7) . ?
C19 C24 1.384(7) . ?
C19 C20 1.380(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(8) . ?
C6 C5 1.382(8) . ?
C25 C24 1.465(7) . ?
C13 C12 1.537(7) . ?
C8 C7 1.380(9) . ?
C8 C11 1.508(7) . ?
C8 C9 1.379(8) . ?
C24 C23 1.386(7) . ?
C7 H7 0.9500 . ?
C5 C10 1.382(8) . ?
C5 C4 1.544(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(8) . ?
C12 H12 1.0000 . ?
C12 C11 1.517(8) . ?
C23 H23 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.393(8) . ?
C9 H9 0.9500 . ?
C4 C3 1.556(12) . ?
C4 C2 1.503(11) . ?
C4 C1 1.469(12) . ?
C14 C16 1.538(11) . ?
C14 C15 1.485(11) . ?
C14 C17 1.488(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O9 C69 1.217(6) . ?
O11 C3BA 1.310(6) . ?
O11 C54 1.494(6) . ?
O10 C70 1.208(6) . ?
O12 C3BA 1.200(6) . ?
N3 C69 1.393(6) . ?
N3 C70 1.399(6) . ?
N3 C55 1.456(5) . ?
C69 C72 1.471(6) . ?
C70 C71 1.497(6) . ?
C55 H55 1.0000 . ?
C55 C3BA 1.541(6) . ?
C55 C56 1.525(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(7) . ?
C59 C58 1.383(7) . ?
C57 C56 1.507(6) . ?
C57 C58 1.370(7) . ?
C57 C62 1.375(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C54 C53 1.510(9) . ?
C54 C52 1.489(9) . ?
C54 C51 1.524(9) . ?
C60 C63 1.521(7) . ?
C60 C61 1.374(8) . ?
C75 H75 0.9500 . ?
C75 C74 1.382(9) . ?
C75 C76 1.399(8) . ?
C74 H74 0.9500 . ?
C74 C73 1.371(8) . ?
C58 H58 0.9500 . ?
C76 H76 0.9500 . ?
C76 C71 1.387(6) . ?
C72 C71 1.367(7) . ?
C72 C73 1.392(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.392(9) . ?
C73 H73 0.9500 . ?
C63 C68 1.530(10) . ?
C63 C65 1.553(16) . ?
C63 C66 1.499(15) . ?
C63 C64 1.593(13) . ?
C63 C67 1.599(15) . ?
C61 H61 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O8 C30 1.323(6) . ?
O8 C29 1.488(6) . ?
O7 C30 1.202(7) . ?
O6 C43 1.215(6) . ?
O5 C44 1.211(7) . ?
N2 C44 1.396(7) . ?
N2 C31 1.449(7) . ?
N2 C43 1.401(7) . ?
C30 C31 1.544(7) . ?
C46 C45 1.383(7) . ?
C46 C47 1.367(8) . ?
C46 C43 1.484(7) . ?
C44 C45 1.475(7) . ?
C45 C50 1.394(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(8) . ?
C33 C38 1.349(10) . ?
C33 C34 1.376(10) . ?
C33 C32 1.519(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.355(10) . ?
C36 C39 1.538(7) . ?
C36 C37 1.358(8) . ?
C36 C35 1.376(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(9) . ?
C49 C50 1.376(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.492(9) . ?
C39 C41 1.431(13) . ?
C39 C40 1.520(13) . ?
C39 C42 1.461(15) . ?
C37 H37 0.9500 . ?
C48 H48 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.403(9) . ?
C50 H50 0.9500 . ?
C35 H35 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.503(9) . ?
C29 C26 1.523(9) . ?
C29 C27 1.516(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O14 C84 1.193(7) . ?
O13 C85 1.217(8) . ?
O15 C81 1.201(9) . ?
O16 C80 1.494(7) . ?
O16 C81 1.286(8) . ?
N4 C84 1.390(7) . ?
N4 C85 1.368(8) . ?
N4 C82 1.493(8) . ?
C84 C91 1.481(8) . ?
C85 C86 1.474(10) . ?
C96 C97 1.410(10) . ?
C96 C99 1.538(8) . ?
C96 C95 1.353(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.342(10) . ?
C99 C104 1.472(13) . ?
C99 C100 1.531(12) . ?
C99 C103 1.512(15) . ?
C99 C101 1.480(14) . ?
C99 C105 1.544(14) . ?
C99 C102 1.530(13) . ?
C98 H98 0.9500 . ?
C98 C93 1.376(11) . ?
C95 H95 0.9500 . ?
C95 C94 1.407(9) . ?
C80 C77 1.470(12) . ?
C80 C78 1.466(12) . ?
C80 C79 1.464(15) . ?
C91 C86 1.391(9) . ?
C91 C90 1.381(10) . ?
C89 H89 0.9500 . ?
C89 C88 1.406(15) . ?
C89 C90 1.414(13) . ?
C94 H94 0.9500 . ?
C94 C93 1.394(11) . ?
C86 C87 1.391(10) . ?
C93 C92 1.520(9) . ?
C88 H88 0.9500 . ?
C88 C87 1.299(14) . ?
C90 H90 0.9500 . ?
C82 H82 1.0000 . ?
C82 C92 1.457(11) . ?
C82 C81 1.566(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C87 H87 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C102 H10P 0.9800 . ?
C102 H10Q 0.9800 . ?
C102 H10R 0.9800 . ?

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
C13 O2 C14 121.2(4) . . ?
C25 N1 C12 121.8(4) . . ?
C18 N1 C25 111.5(4) . . ?
C18 N1 C12 126.6(4) . . ?
C24 C19 C18 108.0(4) . . ?
C20 C19 C18 130.8(4) . . ?
C20 C19 C24 121.2(4) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(6) . . ?
O4 C25 N1 124.0(4) . . ?
O4 C25 C24 130.4(4) . . ?
N1 C25 C24 105.6(4) . . ?
O3 C18 N1 124.1(4) . . ?
O3 C18 C19 129.9(5) . . ?
N1 C18 C19 106.1(4) . . ?
O2 C13 C12 112.9(4) . . ?
O1 C13 O2 126.6(5) . . ?
O1 C13 C12 120.5(5) . . ?
C7 C8 C11 120.6(5) . . ?
C9 C8 C7 116.9(5) . . ?
C9 C8 C11 122.4(5) . . ?
C19 C24 C25 108.8(4) . . ?
C19 C24 C23 121.2(5) . . ?
C23 C24 C25 130.0(5) . . ?
C6 C7 C8 121.8(5) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C6 C5 C10 116.5(5) . . ?
C6 C5 C4 121.8(5) . . ?
C10 C5 C4 121.7(5) . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.7(5) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(5) . . ?
C23 C22 H22 119.4 . . ?
N1 C12 C13 114.1(4) . . ?
N1 C12 H12 106.7 . . ?
N1 C12 C11 113.1(5) . . ?
C13 C12 H12 106.7 . . ?
C11 C12 C13 109.1(4) . . ?
C11 C12 H12 106.7 . . ?
C24 C23 H23 121.2 . . ?
C22 C23 C24 117.7(5) . . ?
C22 C23 H23 121.2 . . ?
C8 C11 C12 115.3(4) . . ?
C8 C11 H11A 108.5 . . ?
C8 C11 H11B 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C5 C10 H10 119.1 . . ?
C5 C10 C9 121.7(6) . . ?
C9 C10 H10 119.1 . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C5 C4 C3 111.0(6) . . ?
C2 C4 C5 112.1(6) . . ?
C2 C4 C3 103.2(8) . . ?
C1 C4 C5 108.4(6) . . ?
C1 C4 C3 109.1(8) . . ?
C1 C4 C2 113.0(9) . . ?
O2 C14 C16 109.4(6) . . ?
C15 C14 O2 100.7(5) . . ?
C15 C14 C16 112.9(8) . . ?
C15 C14 C17 113.6(9) . . ?
C17 C14 O2 108.1(6) . . ?
C17 C14 C16 111.5(7) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3BA O11 C54 121.8(4) . . ?
C69 N3 C70 111.1(4) . . ?
C69 N3 C55 123.5(3) . . ?
C70 N3 C55 122.9(3) . . ?
O9 C69 N3 124.1(4) . . ?
O9 C69 C72 129.4(4) . . ?
N3 C69 C72 106.4(3) . . ?
O10 C70 N3 124.9(4) . . ?
O10 C70 C71 129.4(4) . . ?
N3 C70 C71 105.6(3) . . ?
N3 C55 H55 106.9 . . ?
N3 C55 C3BA 108.5(3) . . ?
N3 C55 C56 113.4(4) . . ?
C3BA C55 H55 106.9 . . ?
C56 C55 H55 106.9 . . ?
C56 C55 C3BA 113.8(4) . . ?
C60 C59 H59 119.0 . . ?
C60 C59 C58 122.0(5) . . ?
C58 C59 H59 119.0 . . ?
O11 C3BA C55 111.9(4) . . ?
O12 C3BA O11 127.0(4) . . ?
O12 C3BA C55 121.1(4) . . ?
C58 C57 C56 123.3(4) . . ?
C58 C57 C62 117.0(5) . . ?
C62 C57 C56 119.4(5) . . ?
C55 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
C57 C56 C55 116.0(4) . . ?
C57 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
O11 C54 C53 109.4(4) . . ?
O11 C54 C51 109.0(4) . . ?
C53 C54 C51 111.4(6) . . ?
C52 C54 O11 102.5(5) . . ?
C52 C54 C53 110.8(6) . . ?
C52 C54 C51 113.2(6) . . ?
C59 C60 C63 121.0(5) . . ?
C61 C60 C59 116.1(5) . . ?
C61 C60 C63 122.9(5) . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.5(5) . . ?
C76 C75 H75 119.7 . . ?
C75 C74 H74 119.2 . . ?
C73 C74 C75 121.6(5) . . ?
C73 C74 H74 119.2 . . ?
C59 C58 H58 119.2 . . ?
C57 C58 C59 121.5(4) . . ?
C57 C58 H58 119.2 . . ?
C75 C76 H76 121.3 . . ?
C71 C76 C75 117.5(5) . . ?
C71 C76 H76 121.3 . . ?
C71 C72 C69 108.8(4) . . ?
C71 C72 C73 121.2(4) . . ?
C73 C72 C69 129.8(4) . . ?
C57 C62 H62 119.3 . . ?
C57 C62 C61 121.4(5) . . ?
C61 C62 H62 119.3 . . ?
C76 C71 C70 130.6(4) . . ?
C72 C71 C70 107.9(4) . . ?
C72 C71 C76 121.4(4) . . ?
C74 C73 C72 117.8(5) . . ?
C74 C73 H73 121.1 . . ?
C72 C73 H73 121.1 . . ?
C60 C63 C68 110.7(6) . . ?
C60 C63 C65 111.9(10) . . ?
C60 C63 C64 108.7(6) . . ?
C60 C63 C67 109.6(7) . . ?
C68 C63 C65 129.9(12) . . ?
C68 C63 C64 92.9(10) . . ?
C68 C63 C67 87.8(12) . . ?
C65 C63 C67 101.6(15) . . ?
C66 C63 C60 109.5(8) . . ?
C66 C63 C68 119.6(11) . . ?
C66 C63 C64 114.3(12) . . ?
C60 C61 C62 121.8(5) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C51 H51A 109.5 . . ?
C54 C51 H51B 109.5 . . ?
C54 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C30 O8 C29 120.5(4) . . ?
C44 N2 C31 119.4(5) . . ?
C44 N2 C43 110.6(4) . . ?
C43 N2 C31 126.7(4) . . ?
O8 C30 C31 110.3(5) . . ?
O7 C30 O8 126.6(5) . . ?
O7 C30 C31 123.1(5) . . ?
C45 C46 C43 107.7(4) . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 C43 132.0(5) . . ?
O5 C44 N2 124.7(5) . . ?
O5 C44 C45 128.7(5) . . ?
N2 C44 C45 106.6(4) . . ?
C46 C45 C44 108.4(4) . . ?
C46 C45 C50 121.8(5) . . ?
C50 C45 C44 129.7(5) . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.4(5) . . ?
C48 C47 H47 120.8 . . ?
C38 C33 C34 117.5(6) . . ?
C38 C33 C32 118.8(5) . . ?
C34 C33 C32 123.5(6) . . ?
C33 C38 H38 119.1 . . ?
C33 C38 C37 121.7(6) . . ?
C37 C38 H38 119.1 . . ?
C37 C36 C39 121.5(5) . . ?
C37 C36 C35 116.6(5) . . ?
C35 C36 C39 121.8(5) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C50 C49 C48 121.1(5) . . ?
N2 C31 C30 107.9(4) . . ?
N2 C31 H31 106.4 . . ?
N2 C31 C32 115.5(5) . . ?
C30 C31 H31 106.4 . . ?
C32 C31 C30 113.5(5) . . ?
C32 C31 H31 106.4 . . ?
O6 C43 N2 126.0(5) . . ?
O6 C43 C46 127.5(5) . . ?
N2 C43 C46 106.5(4) . . ?
C41 C39 C36 111.6(6) . . ?
C41 C39 C40 109.5(9) . . ?
C41 C39 C42 113.5(11) . . ?
C40 C39 C36 110.5(6) . . ?
C42 C39 C36 110.5(7) . . ?
C42 C39 C40 100.8(10) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 C38 123.0(6) . . ?
C36 C37 H37 118.5 . . ?
C47 C48 C49 121.3(5) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C45 C50 H50 121.5 . . ?
C49 C50 C45 117.0(5) . . ?
C49 C50 H50 121.5 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C33 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
C31 C32 C33 117.0(5) . . ?
C31 C32 H32A 108.1 . . ?
C31 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O8 C29 C28 111.5(5) . . ?
O8 C29 C26 101.2(5) . . ?
O8 C29 C27 107.9(4) . . ?
C28 C29 C26 110.6(6) . . ?
C28 C29 C27 111.6(6) . . ?
C27 C29 C26 113.7(6) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C29 C26 H26A 109.5 . . ?
C29 C26 H26B 109.5 . . ?
C29 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C81 O16 C80 123.1(5) . . ?
C84 N4 C82 124.3(5) . . ?
C85 N4 C84 112.0(5) . . ?
C85 N4 C82 123.4(5) . . ?
O14 C84 N4 126.1(6) . . ?
O14 C84 C91 127.6(5) . . ?
N4 C84 C91 106.2(5) . . ?
O13 C85 N4 124.1(7) . . ?
O13 C85 C86 129.4(7) . . ?
N4 C85 C86 106.4(5) . . ?
C97 C96 C99 120.0(6) . . ?
C95 C96 C97 116.4(6) . . ?
C95 C96 C99 123.6(5) . . ?
C96 C97 H97 118.6 . . ?
C98 C97 C96 122.9(8) . . ?
C98 C97 H97 118.6 . . ?
C96 C99 C105 112.4(8) . . ?
C104 C99 C96 109.9(7) . . ?
C104 C99 C100 118.7(11) . . ?
C104 C99 C102 105.0(11) . . ?
C100 C99 C96 109.6(7) . . ?
C103 C99 C96 114.3(9) . . ?
C103 C99 C105 96.0(13) . . ?
C101 C99 C96 111.5(9) . . ?
C101 C99 C103 111.1(14) . . ?
C101 C99 C105 110.6(14) . . ?
C102 C99 C96 110.1(7) . . ?
C102 C99 C100 103.2(10) . . ?
C97 C98 H98 119.5 . . ?
C97 C98 C93 120.9(7) . . ?
C93 C98 H98 119.5 . . ?
C96 C95 H95 119.1 . . ?
C96 C95 C94 121.8(7) . . ?
C94 C95 H95 119.1 . . ?
C77 C80 O16 109.2(6) . . ?
C77 C80 C78 109.6(9) . . ?
C78 C80 O16 103.7(6) . . ?
C79 C80 O16 109.0(8) . . ?
C79 C80 C77 116.2(10) . . ?
C79 C80 C78 108.4(10) . . ?
C86 C91 C84 107.0(5) . . ?
C90 C91 C84 130.0(6) . . ?
C90 C91 C86 122.9(6) . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.6(8) . . ?
C90 C89 H89 119.7 . . ?
C95 C94 H94 120.1 . . ?
C93 C94 C95 119.9(7) . . ?
C93 C94 H94 120.1 . . ?
C91 C86 C85 108.2(5) . . ?
C91 C86 C87 119.7(7) . . ?
C87 C86 C85 132.0(7) . . ?
C98 C93 C94 118.1(6) . . ?
C98 C93 C92 119.2(7) . . ?
C94 C93 C92 122.7(7) . . ?
C89 C88 H88 118.6 . . ?
C87 C88 C89 122.8(8) . . ?
C87 C88 H88 118.6 . . ?
C91 C90 C89 114.9(8) . . ?
C91 C90 H90 122.6 . . ?
C89 C90 H90 122.6 . . ?
N4 C82 H82 106.6 . . ?
N4 C82 C81 109.7(5) . . ?
C92 C82 N4 116.3(5) . . ?
C92 C82 H82 106.6 . . ?
C92 C82 C81 110.4(6) . . ?
C81 C82 H82 106.6 . . ?
C93 C92 H92A 108.5 . . ?
C93 C92 H92B 108.5 . . ?
C82 C92 C93 115.2(6) . . ?
C82 C92 H92A 108.5 . . ?
C82 C92 H92B 108.5 . . ?
H92A C92 H92B 107.5 . . ?
O15 C81 O16 125.0(6) . . ?
O15 C81 C82 125.5(7) . . ?
O16 C81 C82 109.5(6) . . ?
C80 C77 H77A 109.5 . . ?
C80 C77 H77B 109.5 . . ?
C80 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C86 C87 H87 120.5 . . ?
C88 C87 C86 119.0(9) . . ?
C88 C87 H87 120.5 . . ?
C80 C78 H78A 109.5 . . ?
C80 C78 H78B 109.5 . . ?
C80 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C99 C104 H10A 109.5 . . ?
C99 C104 H10B 109.5 . . ?
C99 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C99 C103 H10G 109.5 . . ?
C99 C103 H10H 109.5 . . ?
C99 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C99 C101 H10J 109.5 . . ?
C99 C101 H10K 109.5 . . ?
C99 C101 H10L 109.5 . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C99 C105 H10M 109.5 . . ?
C99 C105 H10N 109.5 . . ?
C99 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C99 C102 H10P 109.5 . . ?
C99 C102 H10Q 109.5 . . ?
C99 C102 H10R 109.5 . . ?
H10P C102 H10Q 109.5 . . ?
H10P C102 H10R 109.5 . . ?
H10Q C102 H10R 109.5 . . ?

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
O4 C25 C24 C19 -179.3(5) . . . . ?
O4 C25 C24 C23 1.1(9) . . . . ?
O2 C13 C12 N1 5.1(7) . . . . ?
O2 C13 C12 C11 132.7(5) . . . . ?
O1 C13 C12 N1 -174.7(6) . . . . ?
O1 C13 C12 C11 -47.1(8) . . . . ?
N1 C25 C24 C19 -0.4(5) . . . . ?
N1 C25 C24 C23 -179.9(5) . . . . ?
N1 C12 C11 C8 -50.7(7) . . . . ?
C19 C24 C23 C22 0.9(8) . . . . ?
C19 C20 C21 C22 -0.1(8) . . . . ?
C6 C5 C10 C9 -2.0(9) . . . . ?
C6 C5 C4 C3 -150.0(7) . . . . ?
C6 C5 C4 C2 -35.1(9) . . . . ?
C6 C5 C4 C1 90.3(9) . . . . ?
C25 N1 C18 O3 -178.8(5) . . . . ?
C25 N1 C18 C19 1.2(5) . . . . ?
C25 N1 C12 C13 -115.7(5) . . . . ?
C25 N1 C12 C11 118.8(5) . . . . ?
C25 C24 C23 C22 -179.6(5) . . . . ?
C18 N1 C25 O4 178.5(5) . . . . ?
C18 N1 C25 C24 -0.6(5) . . . . ?
C18 N1 C12 C13 68.4(7) . . . . ?
C18 N1 C12 C11 -57.0(6) . . . . ?
C18 C19 C24 C25 1.1(5) . . . . ?
C18 C19 C24 C23 -179.3(5) . . . . ?
C18 C19 C20 C21 178.6(5) . . . . ?
C13 O2 C14 C16 -61.3(7) . . . . ?
C13 O2 C14 C15 179.7(8) . . . . ?
C13 O2 C14 C17 60.3(8) . . . . ?
C13 C12 C11 C8 -178.8(5) . . . . ?
C24 C19 C18 O3 178.6(5) . . . . ?
C24 C19 C18 N1 -1.4(5) . . . . ?
C24 C19 C20 C21 -0.1(8) . . . . ?
C7 C6 C5 C10 2.4(8) . . . . ?
C7 C6 C5 C4 -175.9(5) . . . . ?
C7 C8 C11 C12 123.0(6) . . . . ?
C7 C8 C9 C10 4.1(9) . . . . ?
C5 C6 C7 C8 0.4(9) . . . . ?
C5 C10 C9 C8 -1.4(10) . . . . ?
C20 C19 C18 O3 -0.2(9) . . . . ?
C20 C19 C18 N1 179.7(5) . . . . ?
C20 C19 C24 C25 -179.9(5) . . . . ?
C20 C19 C24 C23 -0.3(7) . . . . ?
C20 C21 C22 C23 0.7(9) . . . . ?
C21 C22 C23 C24 -1.1(9) . . . . ?
C12 N1 C25 O4 2.0(7) . . . . ?
C12 N1 C25 C24 -177.0(4) . . . . ?
C12 N1 C18 O3 -2.6(8) . . . . ?
C12 N1 C18 C19 177.5(4) . . . . ?
C11 C8 C7 C6 172.9(5) . . . . ?
C11 C8 C9 C10 -172.4(6) . . . . ?
C10 C5 C4 C3 31.8(9) . . . . ?
C10 C5 C4 C2 146.7(8) . . . . ?
C10 C5 C4 C1 -88.0(9) . . . . ?
C9 C8 C7 C6 -3.7(8) . . . . ?
C9 C8 C11 C12 -60.6(7) . . . . ?
C4 C5 C10 C9 176.4(6) . . . . ?
C14 O2 C13 O1 10.7(10) . . . . ?
C14 O2 C13 C12 -169.1(5) . . . . ?
O9 C69 C72 C71 -179.5(5) . . . . ?
O9 C69 C72 C73 4.9(8) . . . . ?
O10 C70 C71 C76 2.1(8) . . . . ?
O10 C70 C71 C72 -174.5(5) . . . . ?
N3 C69 C72 C71 -1.8(5) . . . . ?
N3 C69 C72 C73 -177.4(4) . . . . ?
N3 C70 C71 C76 178.8(5) . . . . ?
N3 C70 C71 C72 2.2(5) . . . . ?
N3 C55 C3BA O11 -156.0(4) . . . . ?
N3 C55 C3BA O12 26.5(6) . . . . ?
N3 C55 C56 C57 -64.6(5) . . . . ?
C69 N3 C70 O10 173.5(5) . . . . ?
C69 N3 C70 C71 -3.4(5) . . . . ?
C69 N3 C55 C3BA -101.9(5) . . . . ?
C69 N3 C55 C56 130.7(4) . . . . ?
C69 C72 C71 C70 -0.2(5) . . . . ?
C69 C72 C71 C76 -177.2(4) . . . . ?
C69 C72 C73 C74 175.9(5) . . . . ?
C70 N3 C69 O9 -178.9(4) . . . . ?
C70 N3 C69 C72 3.3(5) . . . . ?
C70 N3 C55 C3BA 58.7(5) . . . . ?
C70 N3 C55 C56 -68.8(5) . . . . ?
C55 N3 C69 O9 -16.3(7) . . . . ?
C55 N3 C69 C72 165.9(4) . . . . ?
C55 N3 C70 O10 10.8(7) . . . . ?
C55 N3 C70 C71 -166.1(4) . . . . ?
C59 C60 C63 C68 55.6(9) . . . . ?
C59 C60 C63 C65 -151.5(14) . . . . ?
C59 C60 C63 C66 -78.2(13) . . . . ?
C59 C60 C63 C64 156.2(10) . . . . ?
C59 C60 C63 C67 -39.6(13) . . . . ?
C59 C60 C61 C62 1.9(11) . . . . ?
C3BA O11 C54 C53 -64.6(6) . . . . ?
C3BA O11 C54 C52 177.7(6) . . . . ?
C3BA O11 C54 C51 57.5(6) . . . . ?
C3BA C55 C56 C57 170.7(4) . . . . ?
C57 C62 C61 C60 -0.1(13) . . . . ?
C56 C55 C3BA O11 -28.8(5) . . . . ?
C56 C55 C3BA O12 153.8(4) . . . . ?
C56 C57 C58 C59 -173.1(5) . . . . ?
C56 C57 C62 C61 173.2(7) . . . . ?
C54 O11 C3BA O12 1.2(7) . . . . ?
C54 O11 C3BA C55 -176.1(4) . . . . ?
C60 C59 C58 C57 0.5(8) . . . . ?
C75 C74 C73 C72 -0.8(8) . . . . ?
C75 C76 C71 C70 -174.9(5) . . . . ?
C75 C76 C71 C72 1.3(7) . . . . ?
C74 C75 C76 C71 -1.2(8) . . . . ?
C58 C59 C60 C63 178.1(5) . . . . ?
C58 C59 C60 C61 -2.1(9) . . . . ?
C58 C57 C56 C55 -48.9(6) . . . . ?
C58 C57 C62 C61 -1.5(11) . . . . ?
C76 C75 C74 C73 1.0(9) . . . . ?
C62 C57 C56 C55 136.8(6) . . . . ?
C62 C57 C58 C59 1.3(8) . . . . ?
C71 C72 C73 C74 0.9(7) . . . . ?
C73 C72 C71 C70 175.8(4) . . . . ?
C73 C72 C71 C76 -1.2(7) . . . . ?
C63 C60 C61 C62 -178.3(7) . . . . ?
C61 C60 C63 C68 -124.2(9) . . . . ?
C61 C60 C63 C65 28.7(15) . . . . ?
C61 C60 C63 C66 101.9(13) . . . . ?
C61 C60 C63 C64 -23.6(11) . . . . ?
C61 C60 C63 C67 140.6(12) . . . . ?
O8 C30 C31 N2 179.4(5) . . . . ?
O8 C30 C31 C32 -51.2(7) . . . . ?
O7 C30 C31 N2 1.9(9) . . . . ?
O7 C30 C31 C32 131.3(7) . . . . ?
O5 C44 C45 C46 175.4(6) . . . . ?
O5 C44 C45 C50 -1.7(10) . . . . ?
N2 C44 C45 C46 -2.0(5) . . . . ?
N2 C44 C45 C50 -179.1(5) . . . . ?
N2 C31 C32 C33 -63.9(8) . . . . ?
C30 O8 C29 C28 -53.2(7) . . . . ?
C30 O8 C29 C26 -170.8(6) . . . . ?
C30 O8 C29 C27 69.6(7) . . . . ?
C30 C31 C32 C33 170.7(5) . . . . ?
C46 C45 C50 C49 -0.3(8) . . . . ?
C46 C47 C48 C49 1.1(9) . . . . ?
C44 N2 C31 C30 -85.0(6) . . . . ?
C44 N2 C31 C32 146.8(5) . . . . ?
C44 N2 C43 O6 174.0(5) . . . . ?
C44 N2 C43 C46 -4.9(5) . . . . ?
C44 C45 C50 C49 176.5(6) . . . . ?
C45 C46 C47 C48 1.1(8) . . . . ?
C45 C46 C43 O6 -175.4(6) . . . . ?
C45 C46 C43 N2 3.5(5) . . . . ?
C47 C46 C45 C44 -179.0(5) . . . . ?
C47 C46 C45 C50 -1.6(8) . . . . ?
C47 C46 C43 O6 2.4(9) . . . . ?
C47 C46 C43 N2 -178.7(5) . . . . ?
C33 C38 C37 C36 1.1(11) . . . . ?
C33 C34 C35 C36 -2.1(11) . . . . ?
C38 C33 C34 C35 0.4(11) . . . . ?
C38 C33 C32 C31 135.4(7) . . . . ?
C31 N2 C44 O5 -12.3(9) . . . . ?
C31 N2 C44 C45 165.3(4) . . . . ?
C31 N2 C43 O6 14.8(9) . . . . ?
C31 N2 C43 C46 -164.1(5) . . . . ?
C43 N2 C44 O5 -173.2(6) . . . . ?
C43 N2 C44 C45 4.4(6) . . . . ?
C43 N2 C31 C30 72.6(7) . . . . ?
C43 N2 C31 C32 -55.6(8) . . . . ?
C43 C46 C45 C44 -0.9(5) . . . . ?
C43 C46 C45 C50 176.5(5) . . . . ?
C43 C46 C47 C48 -176.4(5) . . . . ?
C39 C36 C37 C38 -177.6(6) . . . . ?
C39 C36 C35 C34 178.1(6) . . . . ?
C37 C36 C39 C41 81.5(11) . . . . ?
C37 C36 C39 C40 -156.4(8) . . . . ?
C37 C36 C39 C42 -45.8(11) . . . . ?
C37 C36 C35 C34 3.1(10) . . . . ?
C48 C49 C50 C45 2.5(9) . . . . ?
C34 C33 C38 C37 0.1(10) . . . . ?
C34 C33 C32 C31 -50.8(9) . . . . ?
C50 C49 C48 C47 -3.0(10) . . . . ?
C35 C36 C39 C41 -93.2(10) . . . . ?
C35 C36 C39 C40 28.8(10) . . . . ?
C35 C36 C39 C42 139.5(10) . . . . ?
C35 C36 C37 C38 -2.7(10) . . . . ?
C32 C33 C38 C37 174.3(6) . . . . ?
C32 C33 C34 C35 -173.5(6) . . . . ?
C29 O8 C30 O7 0.4(9) . . . . ?
C29 O8 C30 C31 -177.0(5) . . . . ?
O14 C84 C91 C86 -178.9(6) . . . . ?
O14 C84 C91 C90 2.3(10) . . . . ?
O13 C85 C86 C91 -176.5(7) . . . . ?
O13 C85 C86 C87 4.7(12) . . . . ?
N4 C84 C91 C86 -0.3(6) . . . . ?
N4 C84 C91 C90 -179.1(6) . . . . ?
N4 C85 C86 C91 1.5(6) . . . . ?
N4 C85 C86 C87 -177.3(7) . . . . ?
N4 C82 C92 C93 -52.4(9) . . . . ?
N4 C82 C81 O15 -116.9(9) . . . . ?
N4 C82 C81 O16 62.5(8) . . . . ?
C84 N4 C85 O13 176.3(6) . . . . ?
C84 N4 C85 C86 -1.7(6) . . . . ?
C84 N4 C82 C92 -42.1(9) . . . . ?
C84 N4 C82 C81 84.1(7) . . . . ?
C84 C91 C86 C85 -0.7(6) . . . . ?
C84 C91 C86 C87 178.3(6) . . . . ?
C84 C91 C90 C89 179.2(7) . . . . ?
C85 N4 C84 O14 180.0(6) . . . . ?
C85 N4 C84 C91 1.3(6) . . . . ?
C85 N4 C82 C92 131.5(7) . . . . ?
C85 N4 C82 C81 -102.3(7) . . . . ?
C85 C86 C87 C88 -177.7(7) . . . . ?
C96 C97 C98 C93 -1.1(12) . . . . ?
C96 C95 C94 C93 1.4(10) . . . . ?
C97 C96 C99 C104 93.2(11) . . . . ?
C97 C96 C99 C100 -38.9(11) . . . . ?
C97 C96 C99 C103 157.2(12) . . . . ?
C97 C96 C99 C101 -75.8(14) . . . . ?
C97 C96 C99 C105 49.1(12) . . . . ?
C97 C96 C99 C102 -151.7(9) . . . . ?
C97 C96 C95 C94 -3.7(9) . . . . ?
C97 C98 C93 C94 -1.5(10) . . . . ?
C97 C98 C93 C92 177.1(7) . . . . ?
C99 C96 C97 C98 -175.5(6) . . . . ?
C99 C96 C95 C94 175.4(5) . . . . ?
C98 C93 C92 C82 145.6(7) . . . . ?
C95 C96 C97 C98 3.7(10) . . . . ?
C95 C96 C99 C104 -86.0(11) . . . . ?
C95 C96 C99 C100 141.9(10) . . . . ?
C95 C96 C99 C103 -22.0(13) . . . . ?
C95 C96 C99 C101 105.0(13) . . . . ?
C95 C96 C99 C105 -130.1(12) . . . . ?
C95 C96 C99 C102 29.1(10) . . . . ?
C95 C94 C93 C98 1.3(9) . . . . ?
C95 C94 C93 C92 -177.2(6) . . . . ?
C80 O16 C81 O15 -2.1(13) . . . . ?
C80 O16 C81 C82 178.5(6) . . . . ?
C91 C86 C87 C88 3.6(10) . . . . ?
C89 C88 C87 C86 -2.2(12) . . . . ?
C94 C93 C92 C82 -35.9(9) . . . . ?
C86 C91 C90 C89 0.6(10) . . . . ?
C88 C89 C90 C91 0.8(11) . . . . ?
C90 C91 C86 C85 178.2(6) . . . . ?
C90 C91 C86 C87 -2.9(9) . . . . ?
C90 C89 C88 C87 -0.1(13) . . . . ?
C82 N4 C84 O14 -5.8(9) . . . . ?
C82 N4 C84 C91 175.6(5) . . . . ?
C82 N4 C85 O13 2.0(10) . . . . ?
C82 N4 C85 C86 -176.1(5) . . . . ?
C92 C82 C81 O15 12.6(10) . . . . ?
C92 C82 C81 O16 -168.0(6) . . . . ?
C81 O16 C80 C77 67.6(11) . . . . ?
C81 O16 C80 C78 -175.7(9) . . . . ?
C81 O16 C80 C79 -60.4(12) . . . . ?
C81 C82 C92 C93 -178.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zz
_database_code_depnum_ccdc_archive 'CCDC 1977941'
loop_
_audit_author_name
_audit_author_address
'Zai-Yong Zhang'
;Chinese Academy of Sciences Shanghai Institute of Materia Medica
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 O2 S'
_chemical_formula_sum            'C28 H28 O2 S'
_chemical_formula_weight         428.56
_chemical_absolute_configuration rmad
_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 0.0033 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'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.0742(7)
_cell_length_b                   8.6056(10)
_cell_length_c                   43.665(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2282.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    747
_cell_measurement_temperature    173
_cell_measurement_theta_max      14.248
_cell_measurement_theta_min      2.749
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0752 before and 0.0637 after correction. The Ratio of minimum to maximum transmission is 0.7775. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.1849
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            11370
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         0.933
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                1902
_reflns_number_total             4156
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 484 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C12(H12), C8(H8), C9(H9), C11(H11), C3(H3), C4(H4), C5(H5),
 C20(H20), C1(H1), C22(H22), C23(H23), C2(H2), C21(H21)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 1.0472(3) -0.0163(2) 0.16650(5) 0.0488(5) Uani 1 1 d . . . . .
O2 O 0.4872(7) 0.3819(4) 0.14154(9) 0.0287(11) Uani 1 1 d . . . . .
O1 O 0.7937(7) 0.4505(5) 0.11518(9) 0.0380(13) Uani 1 1 d . . . . .
C7 C 0.4287(10) 0.4591(7) 0.01116(15) 0.0285(16) Uani 1 1 d . . . . .
C6 C 0.4110(11) 0.5563(7) -0.01706(15) 0.0308(17) Uani 1 1 d . . . . .
C10 C 0.4640(11) 0.2656(7) 0.06384(14) 0.0314(17) Uani 1 1 d . . . . .
C18 C 0.7940(11) 0.1916(8) 0.19001(15) 0.0379(19) Uani 1 1 d . . . . .
H18 H 0.6757 0.2622 0.1929 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6175(11) 0.3702(7) 0.01682(15) 0.0360(18) Uani 1 1 d . . . . .
H12 H 0.7373 0.3744 0.0029 0.043 Uiso 1 1 calc R . . . .
C17 C 0.8083(10) 0.0942(7) 0.16590(16) 0.0324(17) Uani 1 1 d . . . . .
C25 C 0.4260(10) 0.5394(7) 0.15177(13) 0.0296(16) Uani 1 1 d . . . . .
C14 C 0.6610(11) 0.3547(7) 0.12315(14) 0.0289(17) Uani 1 1 d . . . . .
C8 C 0.2616(11) 0.4502(7) 0.03286(15) 0.0361(18) Uani 1 1 d . . . . .
H8 H 0.1323 0.5106 0.0301 0.043 Uiso 1 1 calc R . . . .
C9 C 0.2783(11) 0.3553(7) 0.05858(15) 0.0371(19) Uani 1 1 d . . . . .
H9 H 0.1601 0.3520 0.0728 0.044 Uiso 1 1 calc R . . . .
C15 C 0.6658(10) 0.1856(7) 0.11346(14) 0.0299(17) Uani 1 1 d . . . . .
H15 H 0.8083 0.1649 0.1028 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4760(11) 0.1559(7) 0.09080(14) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.4900 0.0486 0.0829 0.050 Uiso 1 1 calc R . . . .
H13B H 0.3353 0.1622 0.1022 0.050 Uiso 1 1 calc R . . . .
C19 C 0.9751(12) 0.1776(7) 0.21072(16) 0.0383(18) Uani 1 1 d . . . . .
C26 C 0.6185(10) 0.6193(7) 0.16795(15) 0.0432(19) Uani 1 1 d . . . . .
H26A H 0.6764 0.5508 0.1840 0.065 Uiso 1 1 calc GR . . . .
H26B H 0.5676 0.7167 0.1772 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.7350 0.6417 0.1531 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.6319(12) 0.2760(8) 0.04257(15) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.7619 0.2166 0.0457 0.051 Uiso 1 1 calc R . . . .
C16 C 0.6443(10) 0.0713(6) 0.14061(14) 0.0375(18) Uani 1 1 d . . . . .
H16A H 0.4944 0.0812 0.1493 0.045 Uiso 1 1 calc R . . . .
H16B H 0.6596 -0.0359 0.1327 0.045 Uiso 1 1 calc R . . . .
C27 C 0.2406(9) 0.5087(8) 0.17420(14) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.1281 0.4441 0.1644 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.1750 0.6077 0.1805 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.2987 0.4545 0.1922 0.070 Uiso 1 1 calc GR . . . .
C24 C 1.1317(12) 0.0703(8) 0.20090(15) 0.0394(19) Uani 1 1 d . . . . .
C3 C 0.3747(12) 0.7352(8) -0.07106(17) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.3632 0.7967 -0.0891 0.052 Uiso 1 1 calc R . . . .
C4 C 0.2130(13) 0.7359(8) -0.04956(17) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.0856 0.7977 -0.0529 0.059 Uiso 1 1 calc R . . . .
C5 C 0.2288(12) 0.6484(8) -0.02277(17) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.1127 0.6521 -0.0082 0.063 Uiso 1 1 calc R . . . .
C20 C 1.0154(14) 0.2580(9) 0.23762(16) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.9120 0.3325 0.2447 0.065 Uiso 1 1 calc R . . . .
C28 C 0.3484(11) 0.6319(7) 0.12407(14) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.4681 0.6389 0.1091 0.067 Uiso 1 1 calc GR . . . .
H28B H 0.3056 0.7366 0.1306 0.067 Uiso 1 1 calc GR . . . .
H28C H 0.2217 0.5797 0.1148 0.067 Uiso 1 1 calc GR . . . .
C1 C 0.5741(12) 0.5558(8) -0.03950(17) 0.056(2) Uani 1 1 d . . . . .
H1 H 0.7020 0.4940 -0.0366 0.067 Uiso 1 1 calc R . . . .
C22 C 1.3572(13) 0.1216(10) 0.24403(19) 0.063(2) Uani 1 1 d . . . . .
H22 H 1.4876 0.1036 0.2555 0.076 Uiso 1 1 calc R . . . .
C23 C 1.3199(12) 0.0402(9) 0.21754(18) 0.056(2) Uani 1 1 d . . . . .
H23 H 1.4222 -0.0358 0.2107 0.067 Uiso 1 1 calc R . . . .
C2 C 0.5540(13) 0.6433(9) -0.06601(18) 0.066(3) Uani 1 1 d . . . . .
H2 H 0.6675 0.6391 -0.0810 0.079 Uiso 1 1 calc R . . . .
C21 C 1.2043(15) 0.2305(10) 0.25407(18) 0.063(3) Uani 1 1 d . . . . .
H21 H 1.2306 0.2864 0.2725 0.076 Uiso 1 1 calc R . . . .


_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
S1 C17 1.735(6) . ?
S1 C24 1.754(7) . ?
O2 C25 1.475(6) . ?
O2 C14 1.347(7) . ?
O1 C14 1.204(7) . ?
C7 C6 1.494(8) . ?
C7 C12 1.400(8) . ?
C7 C8 1.391(8) . ?
C6 C5 1.384(9) . ?
C6 C1 1.393(8) . ?
C10 C9 1.386(8) . ?
C10 C13 1.510(8) . ?
C10 C11 1.383(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.348(8) . ?
C18 C19 1.429(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(8) . ?
C17 C16 1.500(8) . ?
C25 C26 1.530(7) . ?
C25 C27 1.516(7) . ?
C25 C28 1.522(7) . ?
C14 C15 1.516(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(8) . ?
C9 H9 0.9500 . ?
C15 H15 1.0000 . ?
C15 C13 1.540(8) . ?
C15 C16 1.546(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C19 C24 1.394(8) . ?
C19 C20 1.385(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 C23 1.379(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(9) . ?
C3 C2 1.364(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(9) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.374(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.386(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(9) . ?
C22 C21 1.391(10) . ?
C23 H23 0.9500 . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?

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
C17 S1 C24 91.4(3) . . ?
C14 O2 C25 122.5(5) . . ?
C12 C7 C6 120.7(6) . . ?
C8 C7 C6 122.7(6) . . ?
C8 C7 C12 116.6(6) . . ?
C5 C6 C7 121.8(6) . . ?
C5 C6 C1 116.3(6) . . ?
C1 C6 C7 121.8(6) . . ?
C9 C10 C13 121.1(6) . . ?
C11 C10 C9 116.9(6) . . ?
C11 C10 C13 121.9(7) . . ?
C17 C18 H18 123.4 . . ?
C17 C18 C19 113.1(6) . . ?
C19 C18 H18 123.4 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.9(6) . . ?
C11 C12 H12 119.6 . . ?
C18 C17 S1 112.5(5) . . ?
C18 C17 C16 127.9(6) . . ?
C16 C17 S1 119.6(5) . . ?
O2 C25 C26 111.1(5) . . ?
O2 C25 C27 102.9(5) . . ?
O2 C25 C28 108.6(5) . . ?
C27 C25 C26 110.3(5) . . ?
C27 C25 C28 112.0(5) . . ?
C28 C25 C26 111.6(5) . . ?
O2 C14 C15 110.4(6) . . ?
O1 C14 O2 125.3(6) . . ?
O1 C14 C15 124.3(6) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(6) . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C14 C15 H15 108.6 . . ?
C14 C15 C13 108.9(5) . . ?
C14 C15 C16 113.3(5) . . ?
C13 C15 H15 108.6 . . ?
C13 C15 C16 108.9(5) . . ?
C16 C15 H15 108.6 . . ?
C10 C13 C15 115.7(5) . . ?
C10 C13 H13A 108.4 . . ?
C10 C13 H13B 108.4 . . ?
C15 C13 H13A 108.4 . . ?
C15 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C24 C19 C18 112.7(6) . . ?
C20 C19 C18 129.1(7) . . ?
C20 C19 C24 118.1(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 C12 122.4(7) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C17 C16 C15 115.1(5) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C24 S1 110.2(5) . . ?
C23 C24 S1 127.9(6) . . ?
C23 C24 C19 121.9(7) . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 117.9(7) . . ?
C2 C3 H3 121.0 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(7) . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.8 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C1 H1 119.2 . . ?
C2 C1 C6 121.5(7) . . ?
C2 C1 H1 119.2 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(8) . . ?
C21 C22 H22 120.0 . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 119.1(8) . . ?
C22 C23 H23 120.5 . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C20 C21 C22 120.6(8) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?

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
S1 C17 C16 C15 -95.8(6) . . . . ?
S1 C24 C23 C22 179.7(6) . . . . ?
O2 C14 C15 C13 71.1(6) . . . . ?
O2 C14 C15 C16 -50.3(7) . . . . ?
O1 C14 C15 C13 -108.3(7) . . . . ?
O1 C14 C15 C16 130.3(6) . . . . ?
C7 C6 C5 C4 -178.6(6) . . . . ?
C7 C6 C1 C2 178.3(7) . . . . ?
C7 C12 C11 C10 -0.4(10) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C6 C7 C12 C11 -178.1(6) . . . . ?
C6 C7 C8 C9 178.0(6) . . . . ?
C6 C1 C2 C3 0.8(12) . . . . ?
C18 C17 C16 C15 85.9(8) . . . . ?
C18 C19 C24 S1 -1.8(7) . . . . ?
C18 C19 C24 C23 179.6(6) . . . . ?
C18 C19 C20 C21 -178.2(7) . . . . ?
C12 C7 C6 C5 -178.2(6) . . . . ?
C12 C7 C6 C1 3.7(9) . . . . ?
C12 C7 C8 C9 -1.4(9) . . . . ?
C17 S1 C24 C19 0.7(5) . . . . ?
C17 S1 C24 C23 179.2(7) . . . . ?
C17 C18 C19 C24 2.3(8) . . . . ?
C17 C18 C19 C20 179.9(7) . . . . ?
C25 O2 C14 O1 6.4(9) . . . . ?
C25 O2 C14 C15 -173.0(5) . . . . ?
C14 O2 C25 C26 -56.0(7) . . . . ?
C14 O2 C25 C27 -174.1(5) . . . . ?
C14 O2 C25 C28 67.1(7) . . . . ?
C14 C15 C13 C10 52.1(7) . . . . ?
C14 C15 C16 C17 -54.2(8) . . . . ?
C8 C7 C6 C5 2.4(10) . . . . ?
C8 C7 C6 C1 -175.7(7) . . . . ?
C8 C7 C12 C11 1.4(9) . . . . ?
C9 C10 C13 C15 -121.1(7) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C13 C10 C9 C8 -176.5(5) . . . . ?
C13 C10 C11 C12 176.5(6) . . . . ?
C13 C15 C16 C17 -175.5(5) . . . . ?
C19 C18 C17 S1 -1.7(7) . . . . ?
C19 C18 C17 C16 176.7(6) . . . . ?
C19 C24 C23 C22 -2.0(11) . . . . ?
C19 C20 C21 C22 -0.1(12) . . . . ?
C11 C10 C9 C8 0.6(9) . . . . ?
C11 C10 C13 C15 61.9(8) . . . . ?
C16 C15 C13 C10 176.1(5) . . . . ?
C24 S1 C17 C18 0.5(5) . . . . ?
C24 S1 C17 C16 -178.0(5) . . . . ?
C24 C19 C20 C21 -0.6(11) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C4 C3 C2 C1 -1.4(12) . . . . ?
C5 C6 C1 C2 0.1(11) . . . . ?
C20 C19 C24 S1 -179.7(5) . . . . ?
C20 C19 C24 C23 1.7(10) . . . . ?
C1 C6 C5 C4 -0.4(11) . . . . ?
C23 C22 C21 C20 -0.2(13) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C21 C22 C23 C24 1.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
