# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2190853'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Department of Chemistry, Anhui University, Hefei, Anhui, Republic of China
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H28 O6'
_chemical_formula_sum            'C76 H28 O6'
_chemical_formula_weight         1036.98
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   43.4776(9)
_cell_length_b                   10.0778(3)
_cell_length_c                   9.9791(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4372.43(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17281
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      4.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.794
_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            black
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5543
_diffrn_reflns_point_group_measured_fraction_full 0.661
_diffrn_reflns_point_group_measured_fraction_max 0.644
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.093
_diffrn_reflns_theta_min         4.504
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.279
_reflns_Friedel_fraction_full    0.096
_reflns_Friedel_fraction_max     0.091
_reflns_number_gt                3977
_reflns_number_total             5353
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      0.998
_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)+(0.1564P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2794
_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
 C01M-C01A
 1.53 with sigma of 0.02
 C01X-C019
 1.53 with sigma of 0.02
 O003-C019
 1.4 with sigma of 0.02
 C01B-C019
 1.53 with sigma of 0.02
 C01U-C019
 1.53 with sigma of 0.02
 C01M-C00Q
 1.4 with sigma of 0.02
 C5AA-C32 = C2BA-C0BA = C0BA-C01M = C0BA-C009
 1.42 with sigma of 0.02
 C0BA-C01M = C2BA-C0BA = C0BA-C009
 1.4 with sigma of 0.02
 C00V-C00I
 1.4 with sigma of 0.02
 C8AA-C7AA
 1.4 with sigma of 0.02
 C01L-C00B
 1.4 with sigma of 0.02
 C4AA-C00D = C8AA-C00Z = C4AA-C00Z = C38-C00Z
 1.4 with sigma of 0.02
 C3BA-C10
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C027) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq, Uanis(C027) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C26) = Uanis(C00G)
Uanis(C01V) = Uanis(C01M)
Uanis(C027) = Uanis(C26)
Uanis(C32) = Uanis(C011)
Uanis(C3BA) = Uanis(C00W)
Uanis(C4BA) = Uanis(C4)
Uanis(C9AA) = Uanis(C00I)
Uanis(C025) = Uanis(C00C)
Uanis(C38) = Uanis(C00K)
Uanis(C3AA) = Uanis(C00X)
Uanis(C026) = Uanis(C01L)
Uanis(C026) = Uanis(C00B)
Uanis(C026) = Uanis(C00R)
Uanis(C0AA) = Uanis(C00V)
Uanis(C02D) = Uanis(C01L)
Uanis(C2BA) = Uanis(C00A)
Uanis(C16) = Uanis(C4)
Uanis(C1AA) = Uanis(C00I)
Uanis(C6AA) = Uanis(C7AA)
Uanis(C6) = Uanis(C1)
Uanis(C6) = Uanis(C026)
Uanis(C10) = Uanis(C9AA)
Uanis(C7AA) = Uanis(C02D)
Uanis(C8) = Uanis(C02D)
Uanis(C01P) = Uanis(C00I)
Uanis(C010) = Uanis(C02D)
Uanis(C010) = Uanis(C026)
Uanis(C010) = Uanis(C1)
Uanis(C010) = Uanis(C01F)
Uanis(C0BA) = Uanis(C16)
Uanis(C00V) = Uanis(C018)
Uanis(C0AA) = Uanis(C10)
Uanis(C01C) = Uanis(C01Z)
Uanis(C00J) = Uanis(C01C)
Uanis(C017) = Uanis(C00F)
Uanis(C00D) = Uanis(C50)
Uanis(C015) = Uanis(C014)
Uanis(C006) = Uanis(C019) = Uanis(C00Q)
Uanis(C019) = Uanis(C00Q)
Uanis(C01U) = Uanis(C019)
Uanis(C2) = Uanis(C01C)
Uanis(C8AA) = Uanis(C00Z)
Uanis(C3) = Uanis(C7AA)
Uanis(C01X) = Uanis(C50)
Uanis(C01X) = Uanis(C4) = Uanis(C10)
Uanis(C4) = Uanis(C10)
Uanis(C01B) = Uanis(C01V)
Uanis(C01B) = Uanis(C012)
Uanis(C2BA) = Uanis(C01C)
Uanis(C00F) = Uanis(C3BA)
Uanis(C00F) = Uanis(C016)
Uanis(C008) = Uanis(C2)
Uanis(C2AA) = Uanis(C00I)
Uanis(C00P) = Uanis(C2)
Uanis(C00M) = Uanis(C01P)
Uanis(C00X) = Uanis(C1AA)
Uanis(C01D) = Uanis(C01Z)
Uanis(C5AA) = Uanis(C01C)
Uanis(C00T) = Uanis(C025)
Uanis(C01A) = Uanis(C2)
Uanis(C01A) = Uanis(C00W)
Uanis(C012) = Uanis(C01A)
Uanis(C01A) = Uanis(C01C)
Uanis(C01C) = Uanis(C1BA)
Uanis(C1BA) = Uanis(C01C)
Uanis(C00H) = Uanis(C006)
Uanis(C00E) = Uanis(C014)
Uanis(C014) = Uanis(C00E)
Uanis(C00Z) = Uanis(C9AA)
Uanis(C4AA) = Uanis(C9AA)
Uanis(O00N) = Uanis(O002)
Uanis(O004) = Uanis(O00N)
Uanis(O00N) = Uanis(O004)
4.a Ternary CH refined with riding coordinates:
 C00P(H00P)
4.b Secondary CH2 refined with riding coordinates:
 C00F(H00D,H00E), C016(H01G,H01H), C01A(H01I,H01J)
4.c Fitted pentagon refined as free rotating group:
 C2BA(C16,C3BA,C6,C1BA), C38(C9AA,C0AA,C2AA,C6AA)
4.d Fitted hexagon refined as free rotating group:
 C01G(C3AA,C4AA,C00D,C00Q,C011), C00T(C5AA,C32,C027,C01Z,C010), C00C(C00M,C00X,
 C01P,C025,C50), C01C(C012,C01V,C26,C1,C2)
4.e Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C014(H01A,H01B,H01C), C015(H01D,H01E,H01F), C01B(H01K,
 H01L,H01M), C01D(H01N,H01O,H01P), C01U(H01Q,H01R,H01S), C01X(H01T,H01U,H01V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.5050(3) 0.6480(16) 0.406(2) 0.094(5) Uani 1 1 d . . . . .
O002 O 0.3861(4) 0.9546(17) 0.912(2) 0.101(3) Uani 1 1 d . . . . .
O003 O 0.4623(3) 0.9426(13) 0.390(2) 0.101(6) Uani 1 1 d D . . . .
O004 O 0.4699(4) 0.5027(19) 0.363(2) 0.101(3) Uani 1 1 d . . . . .
O005 O 0.4693(5) 0.8188(15) 0.2216(13) 0.105(6) Uani 1 1 d . . . . .
C006 C 0.3247(5) 1.0978(19) 0.906(4) 0.093(3) Uani 1 1 d . . . . .
H00A H 0.327739 1.004538 0.920242 0.140 Uiso 1 1 calc GR . . . .
H00B H 0.314935 1.111468 0.820716 0.140 Uiso 1 1 calc GR . . . .
H00C H 0.311918 1.133067 0.975734 0.140 Uiso 1 1 calc GR . . . .
C008 C 0.4738(7) 0.609(2) 0.397(3) 0.0994(19) Uani 1 1 d . . . . .
C00E C 0.5290(4) 0.579(2) 0.387(3) 0.093(5) Uani 1 1 d . . . . .
C00F C 0.3575(6) 1.172(3) 0.907(3) 0.0994(19) Uani 1 1 d . . . . .
H00D H 0.362857 1.196348 0.816296 0.119 Uiso 1 1 calc R . . . .
H00E H 0.355530 1.253517 0.958711 0.119 Uiso 1 1 calc R . . . .
C00H C 0.4597(6) 0.853(2) 0.355(3) 0.093(3) Uani 1 1 d . . . . .
O00N O 0.4208(4) 1.0393(18) 0.758(2) 0.101(3) Uani 1 1 d . . . . .
C00P C 0.4556(7) 0.724(2) 0.422(3) 0.0994(19) Uani 1 1 d . . . . .
H00P H 0.458023 0.742047 0.517927 0.119 Uiso 1 1 calc R . . . .
C014 C 0.5556(4) 0.656(2) 0.382(3) 0.093(5) Uani 1 1 d . . . . .
H01A H 0.550300 0.747604 0.395435 0.139 Uiso 1 1 calc GR . . . .
H01B H 0.565292 0.645369 0.296678 0.139 Uiso 1 1 calc GR . . . .
H01C H 0.569455 0.628195 0.451757 0.139 Uiso 1 1 calc GR . . . .
C015 C 0.5323(4) 0.4526(19) 0.473(3) 0.093(5) Uani 1 1 d . . . . .
H01D H 0.550361 0.404856 0.446142 0.139 Uiso 1 1 calc GR . . . .
H01E H 0.514510 0.397444 0.461167 0.139 Uiso 1 1 calc GR . . . .
H01F H 0.534073 0.476916 0.565921 0.139 Uiso 1 1 calc GR . . . .
C016 C 0.3809(7) 1.097(2) 0.961(3) 0.0994(19) Uani 1 1 d . . . . .
H01G H 0.377625 1.093494 1.056994 0.119 Uiso 1 1 calc R . . . .
H01H H 0.399884 1.145692 0.946500 0.119 Uiso 1 1 calc R . . . .
C017 C 0.4017(7) 0.955(3) 0.798(3) 0.0994(19) Uani 1 1 d . . . . .
C019 C 0.4704(4) 1.0761(18) 0.346(2) 0.093(3) Uani 1 1 d D . . . .
C01A C 0.4078(6) 0.810(2) 0.768(3) 0.0994(19) Uani 1 1 d D . . . .
H01I H 0.404741 0.756591 0.847935 0.119 Uiso 1 1 calc R . . . .
H01J H 0.428855 0.797899 0.737976 0.119 Uiso 1 1 calc R . . . .
C01B C 0.4417(6) 1.116(2) 0.268(3) 0.0994(19) Uani 1 1 d D . . . .
H01K H 0.426355 1.148877 0.329211 0.149 Uiso 1 1 calc GR . . . .
H01L H 0.433705 1.040476 0.221186 0.149 Uiso 1 1 calc GR . . . .
H01M H 0.446838 1.184460 0.205019 0.149 Uiso 1 1 calc GR . . . .
C01D C 0.5286(7) 0.484(3) 0.251(3) 0.0994(19) Uani 1 1 d . . . . .
H01N H 0.548150 0.440313 0.241764 0.149 Uiso 1 1 calc GR . . . .
H01O H 0.524776 0.537651 0.173608 0.149 Uiso 1 1 calc GR . . . .
H01P H 0.512688 0.418232 0.259405 0.149 Uiso 1 1 calc GR . . . .
C00B C 0.2792(7) 0.377(3) 0.266(5) 0.131(4) Uani 1 1 d D . . . .
C00R C 0.2632(7) 0.425(3) 0.377(4) 0.131(4) Uani 1 1 d . . . . .
C01U C 0.4637(6) 1.1612(18) 0.469(3) 0.093(3) Uani 1 1 d D . . . .
H01Q H 0.479314 1.146776 0.535627 0.140 Uiso 1 1 calc GR . . . .
H01R H 0.443983 1.137372 0.505727 0.140 Uiso 1 1 calc GR . . . .
H01S H 0.463474 1.253152 0.444110 0.140 Uiso 1 1 calc GR . . . .
C01X C 0.5041(5) 1.070(2) 0.300(4) 0.121(3) Uani 1 1 d D . . . .
H01T H 0.509676 1.153061 0.259821 0.182 Uiso 1 1 calc GR . . . .
H01U H 0.506455 0.999979 0.235696 0.182 Uiso 1 1 calc GR . . . .
H01V H 0.517105 1.053189 0.375834 0.182 Uiso 1 1 calc GR . . . .
C018 C 0.2820(7) 0.360(2) 0.504(4) 0.121(3) Uani 1 1 d . . . . .
C00J C 0.4089(7) 0.589(2) 0.504(3) 0.0994(19) Uani 1 1 d . . . . .
C02D C 0.3631(8) 0.347(3) 0.207(4) 0.131(4) Uani 1 1 d . . . . .
C026 C 0.3317(8) 0.326(3) 0.174(5) 0.131(4) Uani 1 1 d . . . . .
C01L C 0.3065(6) 0.293(3) 0.268(5) 0.131(4) Uani 1 1 d D . . . .
C01G C 0.3846(3) 0.8450(13) 0.2890(16) 0.091(8) Uani 1 1 d . . . . .
C3AA C 0.3574(4) 0.9182(15) 0.2881(18) 0.121(3) Uani 1 1 d G . . . .
C4AA C 0.3428(3) 0.9486(17) 0.408(2) 0.121(3) Uani 1 1 d DG . . . .
C00D C 0.3553(4) 0.9059(16) 0.5289(18) 0.121(3) Uani 1 1 d DG . . . .
C00Q C 0.3824(4) 0.8328(15) 0.5298(16) 0.093(3) Uani 1 1 d DG . . . .
C011 C 0.3970(3) 0.8024(15) 0.410(2) 0.119(7) Uani 1 1 d G . . . .
C00G C 0.4194(6) 0.671(2) 0.405(3) 0.097(4) Uani 1 1 d . . . . .
C00T C 0.4093(3) 0.6216(17) 0.2555(17) 0.092(4) Uani 1 1 d . . . . .
C5AA C 0.3946(4) 0.7233(13) 0.187(2) 0.0994(19) Uani 1 1 d DG . . . .
C32 C 0.3709(4) 0.6941(15) 0.098(2) 0.119(7) Uani 1 1 d DG U . . .
C027 C 0.3619(4) 0.5632(18) 0.0781(17) 0.097(4) Uani 1 1 d G U . . .
C01Z C 0.3766(5) 0.4615(13) 0.147(2) 0.0994(19) Uani 1 1 d G . . . .
C010 C 0.4003(4) 0.4907(14) 0.236(2) 0.131(4) Uani 1 1 d G . . . .
C1AA C 0.2607(7) 0.764(3) 0.285(4) 0.121(3) Uani 1 1 d . . . . .
C00I C 0.2525(7) 0.552(2) 0.403(4) 0.121(3) Uani 1 1 d D . . . .
C00K C 0.2630(7) 0.628(3) 0.267(5) 0.134(9) Uani 1 1 d . . . . .
C7AA C 0.3359(8) 0.885(3) 0.163(4) 0.131(4) Uani 1 1 d D . . . .
C8AA C 0.3076(8) 0.895(2) 0.237(3) 0.121(3) Uani 1 1 d D . . . .
C3 C 0.2874(8) 0.826(3) 0.194(4) 0.131(4) Uani 1 1 d . . . . .
C00C C 0.2892(3) 0.7003(12) 0.1071(19) 0.092(4) Uani 1 1 d . . . . .
C00M C 0.2735(3) 0.5900(15) 0.155(2) 0.121(3) Uani 1 1 d G . . . .
C00X C 0.2873(4) 0.4655(13) 0.151(3) 0.121(3) Uani 1 1 d G . . . .
C01P C 0.3167(4) 0.4514(13) 0.099(2) 0.121(3) Uani 1 1 d G . . . .
C025 C 0.3325(3) 0.5618(17) 0.051(2) 0.092(4) Uani 1 1 d G . . . .
C50 C 0.3187(3) 0.6862(14) 0.055(2) 0.121(3) Uani 1 1 d G . . . .
C8 C 0.3429(8) 0.758(3) 0.092(4) 0.131(4) Uani 1 1 d . . . . .
C00Z C 0.3113(5) 0.944(2) 0.372(3) 0.121(3) Uani 1 1 d D . . . .
C01M C 0.3847(5) 0.764(3) 0.654(2) 0.0994(19) Uani 1 1 d D . . . .
C0BA C 0.3538(5) 0.768(2) 0.698(3) 0.121(3) Uani 1 1 d D . . . .
C009 C 0.3384(4) 0.8781(17) 0.641(2) 0.088(8) Uani 1 1 d D . . . .
C2BA C 0.3350(4) 0.6759(15) 0.767(2) 0.0994(19) Uani 1 1 d D . . . .
C16 C 0.3030(4) 0.6712(13) 0.740(2) 0.121(3) Uani 1 1 d G . . . .
C3BA C 0.2955(4) 0.5402(15) 0.699(2) 0.0994(19) Uani 1 1 d DG . . . .
C6 C 0.3230(5) 0.4640(13) 0.700(3) 0.131(4) Uani 1 1 d G . . . .
C1BA C 0.3474(3) 0.5479(19) 0.742(2) 0.0994(19) Uani 1 1 d G . . . .
C00A C 0.3753(7) 0.503(3) 0.685(3) 0.0994(19) Uani 1 1 d . . . . .
C4 C 0.3289(7) 0.355(3) 0.641(4) 0.121(3) Uani 1 1 d . . . . .
C01F C 0.3206(7) 0.246(3) 0.410(5) 0.131(4) Uani 1 1 d . . . . .
C4BA C 0.3051(8) 0.301(3) 0.532(4) 0.121(3) Uani 1 1 d . . . . .
C01C C 0.3796(5) 0.4008(18) 0.5881(14) 0.0994(19) Uani 1 1 d . . . . .
C012 C 0.3987(4) 0.4475(15) 0.4869(19) 0.0994(19) Uani 1 1 d G . . . .
C01V C 0.3949(4) 0.4026(17) 0.3563(16) 0.0994(19) Uani 1 1 d G . . . .
C26 C 0.3720(4) 0.3110(18) 0.3268(15) 0.097(4) Uani 1 1 d G . . . .
C1 C 0.3529(4) 0.2643(16) 0.428(2) 0.131(4) Uani 1 1 d G . . . .
C2 C 0.3567(4) 0.3092(18) 0.5587(17) 0.0994(19) Uani 1 1 d G . . . .
C00W C 0.3976(8) 0.615(3) 0.622(3) 0.0994(19) Uani 1 1 d . . . . .
C38 C 0.2923(5) 0.8909(17) 0.471(2) 0.134(9) Uani 1 1 d D . . . .
C9AA C 0.2659(5) 0.8171(18) 0.433(2) 0.121(3) Uani 1 1 d G . . . .
C0AA C 0.2587(4) 0.7285(17) 0.539(3) 0.121(3) Uani 1 1 d G . . . .
C2AA C 0.2807(6) 0.748(2) 0.643(2) 0.121(3) Uani 1 1 d G . . . .
C6AA C 0.3015(5) 0.848(2) 0.600(2) 0.131(4) Uani 1 1 d G . . . .
C00V C 0.2588(8) 0.598(2) 0.533(4) 0.121(3) Uani 1 1 d D . . . .
C10 C 0.2714(6) 0.486(2) 0.615(3) 0.121(3) Uani 1 1 d D . . . .


_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
O001 C008 1.41(3) . ?
O001 C00E 1.27(2) . ?
O002 C016 1.54(3) . ?
O002 C017 1.32(3) . ?
O003 C00H 0.98(3) . ?
O003 C019 1.456(18) . ?
O004 C008 1.13(3) . ?
O005 C00H 1.44(3) . ?
C006 C00F 1.61(4) . ?
C008 C00P 1.43(4) . ?
C00E C014 1.39(2) . ?
C00E C015 1.54(3) . ?
C00E C01D 1.66(4) . ?
C00F C016 1.38(3) . ?
C00H C00P 1.47(3) . ?
O00N C017 1.25(3) . ?
C00P C00G 1.67(4) . ?
C017 C01A 1.52(4) . ?
C019 C01B 1.53(2) . ?
C019 C01U 1.53(2) . ?
C019 C01X 1.54(2) . ?
C01A C01M 1.58(2) . ?
C00B C00R 1.40(5) . ?
C00B C01L 1.45(2) . ?
C00B C00X 1.50(4) . ?
C00R C018 1.64(5) . ?
C00R C00I 1.38(4) . ?
C018 C4BA 1.20(4) . ?
C018 C10 1.75(5) . ?
C00J C00G 1.37(4) . ?
C00J C012 1.51(3) . ?
C00J C00W 1.30(4) . ?
C02D C026 1.42(5) . ?
C02D C01Z 1.43(4) . ?
C02D C26 1.30(4) . ?
C026 C01L 1.48(5) . ?
C026 C01P 1.61(3) . ?
C01L C01F 1.61(6) . ?
C01G C3AA 1.3900 . ?
C01G C011 1.3900 . ?
C01G C5AA 1.65(2) . ?
C3AA C4AA 1.3900 . ?
C3AA C7AA 1.59(5) . ?
C4AA C00D 1.3900 . ?
C4AA C00Z 1.42(2) . ?
C00D C00Q 1.3900 . ?
C00D C009 1.37(2) . ?
C00Q C011 1.3900 . ?
C00Q C01M 1.43(2) . ?
C011 C00G 1.64(3) . ?
C00G C00T 1.63(4) . ?
C00T C5AA 1.3900 . ?
C00T C010 1.3900 . ?
C5AA C32 1.3900 . ?
C32 C027 1.3900 . ?
C32 C8 1.38(3) . ?
C027 C01Z 1.3900 . ?
C027 C025 1.31(2) . ?
C01Z C010 1.3900 . ?
C010 C01V 1.51(2) . ?
C1AA C00K 1.38(4) . ?
C1AA C3 1.60(4) . ?
C1AA C9AA 1.59(4) . ?
C00I C00K 1.62(6) . ?
C00I C00V 1.41(2) . ?
C00K C00M 1.27(5) . ?
C7AA C8AA 1.44(2) . ?
C7AA C8 1.49(5) . ?
C8AA C3 1.20(5) . ?
C8AA C00Z 1.44(2) . ?
C3 C00C 1.54(4) . ?
C00C C00M 1.3900 . ?
C00C C50 1.3900 . ?
C00M C00X 1.3900 . ?
C00X C01P 1.3900 . ?
C01P C025 1.3900 . ?
C025 C50 1.3900 . ?
C50 C8 1.33(4) . ?
C00Z C38 1.39(2) . ?
C01M C0BA 1.412(16) . ?
C01M C00W 1.63(4) . ?
C0BA C009 1.413(16) . ?
C0BA C2BA 1.416(16) . ?
C009 C6AA 1.69(3) . ?
C2BA C16 1.4200 . ?
C2BA C1BA 1.4200 . ?
C16 C3BA 1.4200 . ?
C16 C2AA 1.57(3) . ?
C3BA C6 1.4200 . ?
C3BA C10 1.45(2) . ?
C6 C1BA 1.4200 . ?
C6 C4 1.28(4) . ?
C1BA C00A 1.42(3) . ?
C00A C01C 1.42(3) . ?
C00A C00W 1.62(4) . ?
C4 C4BA 1.60(5) . ?
C4 C2 1.53(4) . ?
C01F C4BA 1.49(6) . ?
C01F C1 1.43(3) . ?
C01C C012 1.3900 . ?
C01C C2 1.3900 . ?
C012 C01V 1.3900 . ?
C01V C26 1.3900 . ?
C26 C1 1.3900 . ?
C1 C2 1.3900 . ?
C38 C9AA 1.4200 . ?
C38 C6AA 1.4200 . ?
C9AA C0AA 1.4200 . ?
C0AA C2AA 1.4200 . ?
C0AA C00V 1.32(3) . ?
C2AA C6AA 1.4200 . ?
C00V C10 1.50(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00E O001 C008 128.8(18) . . ?
C017 O002 C016 110.1(19) . . ?
C00H O003 C019 141(2) . . ?
O001 C008 C00P 107(2) . . ?
O004 C008 O001 115(3) . . ?
O004 C008 C00P 137(3) . . ?
O001 C00E C014 112.4(17) . . ?
O001 C00E C015 117(2) . . ?
O001 C00E C01D 115(2) . . ?
C014 C00E C015 113.7(19) . . ?
C014 C00E C01D 108(3) . . ?
C015 C00E C01D 88.8(17) . . ?
C016 C00F C006 114(2) . . ?
O003 C00H O005 121(2) . . ?
O003 C00H C00P 132(3) . . ?
O005 C00H C00P 104(2) . . ?
C008 C00P C00H 125(2) . . ?
C008 C00P C00G 104(2) . . ?
C00H C00P C00G 110(2) . . ?
C00F C016 O002 120(2) . . ?
O002 C017 C01A 105(2) . . ?
O00N C017 O002 128(3) . . ?
O00N C017 C01A 118(3) . . ?
O003 C019 C01B 101.6(16) . . ?
O003 C019 C01U 103.5(15) . . ?
O003 C019 C01X 106.4(16) . . ?
C01B C019 C01X 130(2) . . ?
C01U C019 C01B 96(2) . . ?
C01U C019 C01X 116(2) . . ?
C017 C01A C01M 108(2) . . ?
C00R C00B C01L 127(4) . . ?
C00R C00B C00X 121(2) . . ?
C01L C00B C00X 100(3) . . ?
C00B C00R C018 103(3) . . ?
C00I C00R C00B 130(3) . . ?
C00I C00R C018 113(3) . . ?
C00R C018 C10 94(2) . . ?
C4BA C018 C00R 143(4) . . ?
C4BA C018 C10 116(4) . . ?
C00G C00J C012 126(3) . . ?
C00W C00J C00G 131(3) . . ?
C00W C00J C012 100(2) . . ?
C026 C02D C01Z 115(3) . . ?
C26 C02D C026 117(4) . . ?
C26 C02D C01Z 119(3) . . ?
C02D C026 C01L 127(4) . . ?
C02D C026 C01P 112(3) . . ?
C01L C026 C01P 100(2) . . ?
C00B C01L C026 118(3) . . ?
C00B C01L C01F 120(4) . . ?
C026 C01L C01F 110(3) . . ?
C3AA C01G C011 120.0 . . ?
C3AA C01G C5AA 127.8(13) . . ?
C011 C01G C5AA 101.7(12) . . ?
C01G C3AA C7AA 113.0(15) . . ?
C4AA C3AA C01G 120.0 . . ?
C4AA C3AA C7AA 116.8(16) . . ?
C3AA C4AA C00D 120.0 . . ?
C3AA C4AA C00Z 102.4(18) . . ?
C00D C4AA C00Z 126.0(17) . . ?
C00Q C00D C4AA 120.0 . . ?
C009 C00D C4AA 124.5(17) . . ?
C009 C00D C00Q 109.9(17) . . ?
C00D C00Q C011 120.0 . . ?
C00D C00Q C01M 108.9(16) . . ?
C011 C00Q C01M 127.7(16) . . ?
C01G C011 C00G 117.0(17) . . ?
C00Q C011 C01G 120.0 . . ?
C00Q C011 C00G 118.4(16) . . ?
C00J C00G C00P 116(2) . . ?
C00J C00G C011 105(2) . . ?
C00J C00G C00T 112(2) . . ?
C011 C00G C00P 107.6(16) . . ?
C00T C00G C00P 116(2) . . ?
C00T C00G C011 96.6(18) . . ?
C5AA C00T C00G 110.4(14) . . ?
C5AA C00T C010 120.0 . . ?
C010 C00T C00G 119.8(14) . . ?
C00T C5AA C01G 111.3(12) . . ?
C00T C5AA C32 120.0 . . ?
C32 C5AA C01G 110.8(12) . . ?
C027 C32 C5AA 120.0 . . ?
C8 C32 C5AA 126(2) . . ?
C8 C32 C027 100.8(19) . . ?
C01Z C027 C32 120.0 . . ?
C025 C027 C32 108.3(14) . . ?
C025 C027 C01Z 123.0(14) . . ?
C027 C01Z C02D 127.9(18) . . ?
C027 C01Z C010 120.0 . . ?
C010 C01Z C02D 102(2) . . ?
C00T C010 C01V 119.1(15) . . ?
C01Z C010 C00T 120.0 . . ?
C01Z C010 C01V 105.5(13) . . ?
C00K C1AA C3 105(3) . . ?
C00K C1AA C9AA 117(3) . . ?
C9AA C1AA C3 107(3) . . ?
C00R C00I C00K 101(3) . . ?
C00R C00I C00V 114(3) . . ?
C00V C00I C00K 124(3) . . ?
C1AA C00K C00I 110(4) . . ?
C00M C00K C1AA 116(4) . . ?
C00M C00K C00I 134(3) . . ?
C8AA C7AA C3AA 95(3) . . ?
C8AA C7AA C8 118(3) . . ?
C8 C7AA C3AA 116(2) . . ?
C3 C8AA C7AA 114(4) . . ?
C3 C8AA C00Z 128(3) . . ?
C00Z C8AA C7AA 114(3) . . ?
C8AA C3 C1AA 124(4) . . ?
C8AA C3 C00C 130(3) . . ?
C00C C3 C1AA 92(2) . . ?
C00M C00C C3 116.1(16) . . ?
C00M C00C C50 120.0 . . ?
C50 C00C C3 110.0(16) . . ?
C00K C00M C00C 103.7(19) . . ?
C00K C00M C00X 117(2) . . ?
C00C C00M C00X 120.0 . . ?
C00M C00X C00B 114.7(16) . . ?
C01P C00X C00B 116.1(15) . . ?
C01P C00X C00M 120.0 . . ?
C00X C01P C026 106.2(17) . . ?
C00X C01P C025 120.0 . . ?
C025 C01P C026 126.3(17) . . ?
C027 C025 C01P 114.8(14) . . ?
C027 C025 C50 113.9(14) . . ?
C01P C025 C50 120.0 . . ?
C025 C50 C00C 120.0 . . ?
C8 C50 C00C 124.8(19) . . ?
C8 C50 C025 99.1(17) . . ?
C32 C8 C7AA 124(3) . . ?
C50 C8 C32 117(3) . . ?
C50 C8 C7AA 116(3) . . ?
C4AA C00Z C8AA 111(2) . . ?
C38 C00Z C4AA 114(2) . . ?
C38 C00Z C8AA 118(2) . . ?
C01A C01M C00W 100.9(18) . . ?
C00Q C01M C01A 122(2) . . ?
C00Q C01M C00W 107(2) . . ?
C0BA C01M C01A 112(2) . . ?
C0BA C01M C00Q 100.8(18) . . ?
C0BA C01M C00W 114(2) . . ?
C01M C0BA C009 110.4(16) . . ?
C01M C0BA C2BA 133(2) . . ?
C009 C0BA C2BA 115.9(17) . . ?
C00D C009 C0BA 103.7(17) . . ?
C00D C009 C6AA 110.5(18) . . ?
C0BA C009 C6AA 114.1(16) . . ?
C0BA C2BA C16 119.9(16) . . ?
C0BA C2BA C1BA 107.1(18) . . ?
C1BA C2BA C16 108.0 . . ?
C2BA C16 C2AA 134.7(14) . . ?
C3BA C16 C2BA 108.0 . . ?
C3BA C16 C2AA 97.8(14) . . ?
C16 C3BA C6 108.0 . . ?
C16 C3BA C10 133.1(16) . . ?
C6 C3BA C10 114.1(17) . . ?
C1BA C6 C3BA 108.0 . . ?
C4 C6 C3BA 129(2) . . ?
C4 C6 C1BA 120(2) . . ?
C2BA C1BA C6 108.0 . . ?
C00A C1BA C2BA 133.4(19) . . ?
C00A C1BA C6 109.2(19) . . ?
C1BA C00A C01C 128(2) . . ?
C1BA C00A C00W 116(2) . . ?
C01C C00A C00W 99(2) . . ?
C6 C4 C4BA 119(2) . . ?
C6 C4 C2 132(2) . . ?
C2 C4 C4BA 93(3) . . ?
C4BA C01F C01L 116(3) . . ?
C1 C01F C01L 117(3) . . ?
C1 C01F C4BA 107(3) . . ?
C018 C4BA C4 122(3) . . ?
C018 C4BA C01F 112(4) . . ?
C01F C4BA C4 113(3) . . ?
C012 C01C C00A 109.1(17) . . ?
C012 C01C C2 120.0 . . ?
C2 C01C C00A 121.9(18) . . ?
C01C C012 C00J 114.5(18) . . ?
C01V C012 C00J 116.6(17) . . ?
C01V C012 C01C 120.0 . . ?
C012 C01V C010 122.5(15) . . ?
C012 C01V C26 120.0 . . ?
C26 C01V C010 109.4(14) . . ?
C02D C26 C01V 103(2) . . ?
C02D C26 C1 125(2) . . ?
C1 C26 C01V 120.0 . . ?
C26 C1 C01F 123(2) . . ?
C2 C1 C01F 106(2) . . ?
C2 C1 C26 120.0 . . ?
C01C C2 C4 104.7(17) . . ?
C1 C2 C4 120.3(19) . . ?
C1 C2 C01C 120.0 . . ?
C00J C00W C01M 119(2) . . ?
C00J C00W C00A 116(2) . . ?
C00A C00W C01M 111(2) . . ?
C00Z C38 C9AA 119.4(19) . . ?
C00Z C38 C6AA 126.5(19) . . ?
C6AA C38 C9AA 108.0 . . ?
C38 C9AA C1AA 123(2) . . ?
C0AA C9AA C1AA 116.7(17) . . ?
C0AA C9AA C38 108.0 . . ?
C2AA C0AA C9AA 108.0 . . ?
C00V C0AA C9AA 126(2) . . ?
C00V C0AA C2AA 100(2) . . ?
C0AA C2AA C16 142.9(15) . . ?
C0AA C2AA C6AA 108.0 . . ?
C6AA C2AA C16 98.1(16) . . ?
C38 C6AA C009 115.6(17) . . ?
C38 C6AA C2AA 108.0 . . ?
C2AA C6AA C009 131.5(16) . . ?
C00I C00V C10 109(2) . . ?
C0AA C00V C00I 112(3) . . ?
C0AA C00V C10 137(3) . . ?
C3BA C10 C018 117(2) . . ?
C3BA C10 C00V 107(2) . . ?
C00V C10 C018 107(3) . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2191614'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Department of Chemistry, Anhui University, Hefei, Anhui, China
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C S2, C70 H16 O4'
_chemical_formula_sum            'C71 H16 O4 S2'
_chemical_formula_weight         996.96
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.014
_cell_length_b                   10.172
_cell_length_c                   20.404
_cell_angle_alpha                81.27
_cell_angle_beta                 86.53
_cell_angle_gamma                88.25
_cell_volume                     2050.2
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.478
_cell_measurement_theta_min      4.392
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.712
_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            black
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14578
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.478
_diffrn_reflns_theta_min         4.392
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4558
_reflns_number_total             7290
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0963
_refine_ls_restrained_S_all      1.051
_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)+(0.1748P)²+2.2226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.2924
_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
 C024-C022 = C025-C023
 1.45 with sigma of 0.02
 C025-C023
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C025) = Uanis(C018)
Uanis(C00Q) = Uanis(C023)
Uanis(C025) = Uanis(C00R)
Uanis(C00B) = Uanis(C025)
Uanis(C025) = Uanis(C00B)
Uanis(C006) = Uanis(C025)
Uanis(C025) = Uanis(C006)
4.a Ternary CH refined with riding coordinates:
 C00F(H00F)
4.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C022(H02A,H02B), C023(H02C,H02D)
4.c Idealised Me refined as rotating group:
 C00T(H00C,H00D,H00E), C024(H02E,H02F,H02G), C025(H02H,H02I,H02J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.7710(3) 0.2895(2) 0.84884(10) 0.1066(7) Uani 1 1 d . . . . .
S002 S 0.7138(3) 0.3087(3) 0.70407(10) 0.1224(9) Uani 1 1 d . . . . .
O003 O 0.6946(4) 0.5662(4) 0.47666(19) 0.0738(11) Uani 1 1 d . . . . .
O004 O 0.7896(4) 0.4547(4) 0.56344(16) 0.0695(10) Uani 1 1 d . . . . .
O005 O 1.0209(5) 0.2308(4) 0.4820(2) 0.0840(13) Uani 1 1 d . . . . .
C006 C 0.9417(6) 0.3537(6) 0.3000(3) 0.0621(6) Uani 1 1 d . . . . .
O007 O 0.8034(5) 0.2086(4) 0.5026(2) 0.0890(15) Uani 1 1 d . . . . .
C008 C 0.9269(4) 0.4832(4) 0.3988(2) 0.0402(9) Uani 1 1 d . . . . .
C009 C 0.8382(4) 0.2532(4) 0.33351(18) 0.0393(9) Uani 1 1 d . . . . .
C00A C 1.0161(4) 0.4149(4) 0.3522(2) 0.0444(9) Uani 1 1 d . . . . .
H00A H 1.066862 0.344759 0.378014 0.053 Uiso 1 1 calc R . . . .
H00B H 1.079474 0.478581 0.329039 0.053 Uiso 1 1 calc R . . . .
C00B C 0.7080(6) 0.3107(6) 0.3327(3) 0.0621(6) Uani 1 1 d . . . . .
C00C C 0.8700(5) 0.5056(4) 0.1952(2) 0.0518(12) Uani 1 1 d . . . . .
C00D C 0.8486(4) 0.4537(4) 0.2607(2) 0.0432(10) Uani 1 1 d . . . . .
C00E C 0.8748(4) 0.4194(4) 0.4561(2) 0.0430(9) Uani 1 1 d . . . . .
C00F C 1.0515(4) 0.2905(5) 0.2537(2) 0.0484(10) Uani 1 1 d . . . . .
H00F H 1.139806 0.307747 0.268389 0.058 Uiso 1 1 calc R . . . .
C00G C 0.7837(5) 0.4811(5) 0.5048(2) 0.0481(10) Uani 1 1 d . . . . .
C00H C 1.0501(4) 0.3415(5) 0.1799(2) 0.0511(12) Uani 1 1 d . . . . .
C00I C 0.9120(5) 0.2768(5) 0.4820(2) 0.0535(12) Uani 1 1 d . . . . .
C00J C 0.7122(5) 0.4348(5) 0.2877(2) 0.0509(11) Uani 1 1 d . . . . .
C00K C 0.5373(5) 0.0588(5) 0.0677(3) 0.0594(13) Uani 1 1 d . . . . .
C00L C 1.0423(4) 0.1401(5) 0.2540(3) 0.0530(12) Uani 1 1 d . . . . .
C00M C 1.0764(4) 0.2317(6) 0.1424(3) 0.0620(15) Uani 1 1 d . . . . .
C00N C 0.9745(5) 0.4478(5) 0.1533(2) 0.0552(13) Uani 1 1 d . . . . .
C00O C 0.8558(5) 0.1179(5) 0.3373(2) 0.0519(11) Uani 1 1 d . . . . .
C00P C 0.7595(7) 0.5464(4) 0.1541(3) 0.0693(17) Uani 1 1 d . . . . .
C00Q C 0.9601(8) 0.0594(6) 0.2963(3) 0.0795(12) Uani 1 1 d . . . . .
C00R C 0.5925(6) 0.2324(6) 0.3381(3) 0.0621(6) Uani 1 1 d . . . . .
C00S C 0.4391(5) 0.1138(6) 0.1068(3) 0.0642(14) Uani 1 1 d . . . . .
C00T C 0.9016(6) 0.6289(4) 0.3750(2) 0.0544(12) Uani 1 1 d . . . . .
H00C H 0.974155 0.662970 0.344917 0.082 Uiso 1 1 calc GR . . . .
H00D H 0.895166 0.676419 0.412373 0.082 Uiso 1 1 calc GR . . . .
H00E H 0.819519 0.640274 0.352671 0.082 Uiso 1 1 calc GR . . . .
C00U C 0.6297(7) 0.5325(5) 0.1816(3) 0.0686(17) Uani 1 1 d . . . . .
C00V C 1.0709(4) 0.1103(6) 0.1868(3) 0.0621(15) Uani 1 1 d . . . . .
C00W C 0.6026(6) 0.4759(5) 0.2493(3) 0.0670(16) Uani 1 1 d . . . . .
C00X C 0.5920(6) -0.1090(5) 0.1620(4) 0.0735(18) Uani 1 1 d . . . . .
C00Y C 0.7556(6) 0.0847(6) 0.0217(3) 0.0646(15) Uani 1 1 d . . . . .
C00Z C 0.6180(6) -0.0548(5) 0.0951(3) 0.0648(15) Uani 1 1 d . . . . .
C010 C 0.4886(5) 0.3943(7) 0.2551(4) 0.0731(18) Uani 1 1 d . . . . .
C011 C 0.6251(6) 0.1473(6) 0.0212(2) 0.0611(13) Uani 1 1 d . . . . .
C012 C 0.9740(6) 0.0026(7) 0.1017(4) 0.0764(18) Uani 1 1 d . . . . .
C013 C 0.7524(6) -0.0384(6) 0.0663(3) 0.0699(16) Uani 1 1 d . . . . .
C014 C 0.9254(7) 0.4553(6) 0.0885(2) 0.0725(18) Uani 1 1 d . . . . .
C015 C 0.7455(6) 0.2977(6) 0.7775(4) 0.0752(18) Uani 1 1 d . . . . .
C016 C 0.4904(7) -0.0502(6) 0.2018(3) 0.0730(17) Uani 1 1 d . . . . .
C017 C 0.7911(8) 0.5161(5) 0.0880(3) 0.0726(18) Uani 1 1 d . . . . .
C018 C 0.9028(6) -0.0575(6) 0.2755(3) 0.0621(6) Uani 1 1 d . . . . .
C019 C 0.8697(7) 0.1661(8) 0.0168(3) 0.0788(19) Uani 1 1 d . . . . .
C01A C 0.8523(7) 0.3078(7) 0.0126(2) 0.0753(18) Uani 1 1 d . . . . .
C01B C 0.7380(7) 0.0348(5) 0.3412(2) 0.0636(15) Uani 1 1 d . . . . .
C01C C 0.6039(7) 0.2834(6) 0.0193(3) 0.0663(15) Uani 1 1 d . . . . .
C01D C 0.6103(6) 0.0933(7) 0.3429(2) 0.0682(16) Uani 1 1 d . . . . .
C01E C 0.3842(5) 0.1638(7) 0.2139(3) 0.0740(17) Uani 1 1 d . . . . .
C01F C 0.8584(7) -0.0800(6) 0.1068(4) 0.084(2) Uani 1 1 d . . . . .
C01G C 0.4159(5) 0.0566(7) 0.1757(3) 0.0684(16) Uani 1 1 d . . . . .
C01H C 1.0193(6) -0.0056(7) 0.1673(3) 0.0760(19) Uani 1 1 d . . . . .
C01I C 0.4814(5) 0.2761(8) 0.2974(3) 0.0717(18) Uani 1 1 d . . . . .
C01J C 0.9803(5) 0.1224(8) 0.0577(3) 0.078(2) Uani 1 1 d . . . . .
C01K C 0.8331(7) -0.1361(5) 0.1752(4) 0.0710(17) Uani 1 1 d . . . . .
C01L C 1.0341(6) 0.2393(7) 0.0785(3) 0.0725(18) Uani 1 1 d . . . . .
C01M C 0.3888(5) 0.2885(7) 0.1696(3) 0.0717(17) Uani 1 1 d . . . . .
C01N C 0.4400(5) 0.4012(7) 0.1885(4) 0.0739(18) Uani 1 1 d . . . . .
C01O C 0.7715(8) -0.0718(5) 0.3027(3) 0.082(2) Uani 1 1 d . . . . .
C01P C 0.4208(5) 0.2558(7) 0.1028(3) 0.0703(16) Uani 1 1 d . . . . .
C01Q C 0.5063(7) 0.3379(6) 0.0590(3) 0.0745(18) Uani 1 1 d . . . . .
C01R C 0.9345(6) -0.0892(5) 0.2128(4) 0.0721(17) Uani 1 1 d . . . . .
C01S C 0.5591(8) 0.4571(6) 0.0807(3) 0.0775(19) Uani 1 1 d . . . . .
C01T C 0.5257(7) 0.4881(6) 0.1437(4) 0.0768(19) Uani 1 1 d . . . . .
C01U C 0.5402(7) -0.0578(7) 0.2686(3) 0.083(2) Uani 1 1 d . . . . .
C01V C 0.7280(8) 0.3659(6) 0.0135(2) 0.0785(19) Uani 1 1 d . . . . .
C01W C 0.6927(9) 0.4718(5) 0.0519(3) 0.080(2) Uani 1 1 d . . . . .
C01X C 0.6714(7) -0.1168(5) 0.2684(3) 0.0750(17) Uani 1 1 d . . . . .
C01Y C 0.4300(5) 0.1575(8) 0.2776(3) 0.0749(18) Uani 1 1 d . . . . .
C01Z C 0.9549(7) 0.3533(8) 0.0502(2) 0.079(2) Uani 1 1 d . . . . .
C020 C 0.5072(6) 0.0442(7) 0.3052(3) 0.0771(19) Uani 1 1 d . . . . .
C021 C 0.7009(7) -0.1489(5) 0.2030(4) 0.082(2) Uani 1 1 d . . . . .
C022 C 0.6142(8) 0.6407(7) 0.5209(4) 0.091(2) Uani 1 1 d D . . . .
H02A H 0.549619 0.583053 0.547503 0.109 Uiso 1 1 calc R . . . .
H02B H 0.671084 0.676103 0.550573 0.109 Uiso 1 1 calc R . . . .
C023 C 0.8311(8) 0.0689(6) 0.5275(3) 0.0795(12) Uani 1 1 d D . . . .
H02C H 0.813518 0.016557 0.493134 0.095 Uiso 1 1 calc R . . . .
H02D H 0.925513 0.058160 0.535627 0.095 Uiso 1 1 calc R . . . .
C024 C 0.5457(11) 0.7485(10) 0.4803(6) 0.144(5) Uani 1 1 d D . . . .
H02E H 0.471720 0.713947 0.460898 0.216 Uiso 1 1 calc GR . . . .
H02F H 0.606746 0.789587 0.445625 0.216 Uiso 1 1 calc GR . . . .
H02G H 0.513241 0.813316 0.507361 0.216 Uiso 1 1 calc GR . . . .
C025 C 0.7618(6) 0.0203(6) 0.5822(3) 0.0621(6) Uani 1 1 d D . . . .
H02H H 0.783690 0.066383 0.617715 0.093 Uiso 1 1 calc GR . . . .
H02I H 0.783275 -0.072689 0.593521 0.093 Uiso 1 1 calc GR . . . .
H02J H 0.667959 0.031723 0.575246 0.093 Uiso 1 1 calc GR . . . .


_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 C015 1.483(8) . ?
S002 C015 1.537(8) . ?
O003 C00G 1.319(6) . ?
O003 C022 1.456(7) . ?
O004 C00G 1.190(6) . ?
O005 C00I 1.174(6) . ?
C006 C009 1.534(7) . ?
C006 C00A 1.549(7) . ?
C006 C00D 1.527(7) . ?
C006 C00F 1.592(7) . ?
O007 C00I 1.320(7) . ?
O007 C023 1.458(7) . ?
C008 C00A 1.499(6) . ?
C008 C00E 1.333(6) . ?
C008 C00T 1.507(6) . ?
C009 C00B 1.413(7) . ?
C009 C00O 1.373(6) . ?
C00B C00J 1.445(8) . ?
C00B C00R 1.413(8) . ?
C00C C00D 1.366(7) . ?
C00C C00N 1.476(8) . ?
C00C C00P 1.442(8) . ?
C00D C00J 1.449(7) . ?
C00E C00G 1.503(6) . ?
C00E C00I 1.510(6) . ?
C00F C00H 1.516(7) . ?
C00F C00L 1.534(7) . ?
C00H C00M 1.455(7) . ?
C00H C00N 1.363(8) . ?
C00J C00W 1.403(7) . ?
C00K C00S 1.387(8) . ?
C00K C00Z 1.451(8) . ?
C00K C011 1.474(8) . ?
C00L C00Q 1.355(9) . ?
C00L C00V 1.458(7) . ?
C00M C00V 1.416(9) . ?
C00M C01L 1.387(8) . ?
C00N C014 1.430(7) . ?
C00O C00Q 1.468(9) . ?
C00O C01B 1.464(8) . ?
C00P C00U 1.386(10) . ?
C00P C017 1.445(9) . ?
C00Q C018 1.466(9) . ?
C00R C01D 1.410(9) . ?
C00R C01I 1.447(9) . ?
C00S C01G 1.445(9) . ?
C00S C01P 1.441(9) . ?
C00U C00W 1.428(9) . ?
C00U C01T 1.456(8) . ?
C00V C01H 1.422(8) . ?
C00W C010 1.421(9) . ?
C00X C00Z 1.403(9) . ?
C00X C016 1.436(10) . ?
C00X C021 1.425(9) . ?
C00Y C011 1.436(8) . ?
C00Y C013 1.432(9) . ?
C00Y C019 1.422(9) . ?
C00Z C013 1.441(9) . ?
C010 C01I 1.371(10) . ?
C010 C01N 1.461(9) . ?
C011 C01C 1.389(8) . ?
C012 C01F 1.440(10) . ?
C012 C01H 1.429(9) . ?
C012 C01J 1.401(10) . ?
C013 C01F 1.401(9) . ?
C014 C017 1.463(10) . ?
C014 C01Z 1.404(10) . ?
C016 C01G 1.357(9) . ?
C016 C01U 1.471(10) . ?
C017 C01W 1.389(9) . ?
C018 C01O 1.399(10) . ?
C018 C01R 1.381(9) . ?
C019 C01A 1.438(10) . ?
C019 C01J 1.445(10) . ?
C01A C01V 1.362(10) . ?
C01A C01Z 1.447(9) . ?
C01B C01D 1.394(9) . ?
C01B C01O 1.452(9) . ?
C01C C01Q 1.387(9) . ?
C01C C01V 1.509(9) . ?
C01D C020 1.466(8) . ?
C01E C01G 1.451(9) . ?
C01E C01M 1.441(10) . ?
C01E C01Y 1.397(9) . ?
C01F C01K 1.436(10) . ?
C01H C01R 1.421(10) . ?
C01I C01Y 1.447(9) . ?
C01J C01L 1.450(8) . ?
C01K C01R 1.443(9) . ?
C01K C021 1.410(10) . ?
C01L C01Z 1.450(10) . ?
C01M C01N 1.385(9) . ?
C01M C01P 1.467(9) . ?
C01N C01T 1.436(10) . ?
C01O C01X 1.383(9) . ?
C01P C01Q 1.399(10) . ?
C01Q C01S 1.475(9) . ?
C01S C01T 1.387(10) . ?
C01S C01W 1.432(11) . ?
C01U C01X 1.427(10) . ?
C01U C020 1.388(10) . ?
C01V C01W 1.448(10) . ?
C01X C021 1.434(10) . ?
C01Y C020 1.430(10) . ?
C022 C024 1.452(10) . ?
C023 C025 1.315(7) . ?

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
C00G O003 C022 116.1(4) . . ?
C009 C006 C00A 111.2(4) . . ?
C009 C006 C00F 113.1(4) . . ?
C00A C006 C00F 107.6(4) . . ?
C00D C006 C009 99.4(4) . . ?
C00D C006 C00A 112.8(4) . . ?
C00D C006 C00F 112.7(4) . . ?
C00I O007 C023 113.6(5) . . ?
C00A C008 C00T 114.1(4) . . ?
C00E C008 C00A 122.4(4) . . ?
C00E C008 C00T 123.5(4) . . ?
C00B C009 C006 111.0(4) . . ?
C00O C009 C006 123.5(4) . . ?
C00O C009 C00B 120.1(4) . . ?
C008 C00A C006 114.5(4) . . ?
C009 C00B C00J 108.1(4) . . ?
C00R C00B C009 121.9(5) . . ?
C00R C00B C00J 119.5(5) . . ?
C00D C00C C00N 120.6(4) . . ?
C00D C00C C00P 121.0(5) . . ?
C00P C00C C00N 107.1(5) . . ?
C00C C00D C006 124.9(4) . . ?
C00C C00D C00J 118.8(4) . . ?
C00J C00D C006 109.6(4) . . ?
C008 C00E C00G 125.3(4) . . ?
C008 C00E C00I 122.5(4) . . ?
C00G C00E C00I 112.1(4) . . ?
C00H C00F C006 116.2(4) . . ?
C00H C00F C00L 101.0(4) . . ?
C00L C00F C006 115.5(4) . . ?
O003 C00G C00E 113.7(4) . . ?
O004 C00G O003 122.8(4) . . ?
O004 C00G C00E 123.5(4) . . ?
C00M C00H C00F 109.7(5) . . ?
C00N C00H C00F 124.0(4) . . ?
C00N C00H C00M 119.1(5) . . ?
O005 C00I O007 124.1(5) . . ?
O005 C00I C00E 125.5(5) . . ?
O007 C00I C00E 110.3(4) . . ?
C00B C00J C00D 108.1(4) . . ?
C00W C00J C00B 119.9(5) . . ?
C00W C00J C00D 121.5(5) . . ?
C00S C00K C00Z 120.9(5) . . ?
C00S C00K C011 119.4(5) . . ?
C00Z C00K C011 107.5(5) . . ?
C00Q C00L C00F 124.3(4) . . ?
C00Q C00L C00V 118.9(5) . . ?
C00V C00L C00F 109.3(5) . . ?
C00V C00M C00H 109.0(4) . . ?
C01L C00M C00H 120.6(6) . . ?
C01L C00M C00V 120.6(5) . . ?
C00H C00N C00C 119.9(4) . . ?
C00H C00N C014 121.2(5) . . ?
C014 C00N C00C 107.5(5) . . ?
C009 C00O C00Q 121.5(4) . . ?
C009 C00O C01B 119.1(5) . . ?
C01B C00O C00Q 107.2(5) . . ?
C00C C00P C017 109.6(6) . . ?
C00U C00P C00C 119.4(5) . . ?
C00U C00P C017 119.7(6) . . ?
C00L C00Q C00O 119.6(5) . . ?
C00L C00Q C018 120.7(6) . . ?
C018 C00Q C00O 106.9(6) . . ?
C00B C00R C01I 119.6(5) . . ?
C01D C00R C00B 118.1(5) . . ?
C01D C00R C01I 109.7(5) . . ?
C00K C00S C01G 119.7(5) . . ?
C00K C00S C01P 121.3(6) . . ?
C01P C00S C01G 107.3(5) . . ?
C00P C00U C00W 121.6(5) . . ?
C00P C00U C01T 120.0(6) . . ?
C00W C00U C01T 106.9(6) . . ?
C00M C00V C00L 108.6(4) . . ?
C00M C00V C01H 120.8(5) . . ?
C01H C00V C00L 120.4(6) . . ?
C00J C00W C00U 117.7(5) . . ?
C00J C00W C010 119.5(6) . . ?
C010 C00W C00U 110.0(5) . . ?
C00Z C00X C016 120.2(5) . . ?
C00Z C00X C021 119.6(6) . . ?
C021 C00X C016 107.4(6) . . ?
C013 C00Y C011 109.8(5) . . ?
C019 C00Y C011 118.7(6) . . ?
C019 C00Y C013 119.8(6) . . ?
C00X C00Z C00K 118.1(5) . . ?
C00X C00Z C013 121.8(6) . . ?
C013 C00Z C00K 108.3(6) . . ?
C00W C010 C01N 107.1(7) . . ?
C01I C010 C00W 122.0(6) . . ?
C01I C010 C01N 118.9(6) . . ?
C00Y C011 C00K 106.6(5) . . ?
C01C C011 C00K 117.1(5) . . ?
C01C C011 C00Y 123.4(5) . . ?
C01H C012 C01F 106.6(7) . . ?
C01J C012 C01F 121.0(6) . . ?
C01J C012 C01H 120.6(6) . . ?
C00Y C013 C00Z 107.8(5) . . ?
C01F C013 C00Y 121.6(6) . . ?
C01F C013 C00Z 118.0(7) . . ?
C00N C014 C017 109.4(5) . . ?
C01Z C014 C00N 120.7(6) . . ?
C01Z C014 C017 118.8(5) . . ?
S001 C015 S002 177.8(5) . . ?
C00X C016 C01U 107.0(6) . . ?
C01G C016 C00X 121.2(6) . . ?
C01G C016 C01U 120.4(6) . . ?
C00P C017 C014 106.5(5) . . ?
C01W C017 C00P 120.5(7) . . ?
C01W C017 C014 121.0(6) . . ?
C01O C018 C00Q 109.0(5) . . ?
C01R C018 C00Q 120.4(6) . . ?
C01R C018 C01O 119.6(6) . . ?
C00Y C019 C01A 119.6(6) . . ?
C00Y C019 C01J 118.8(7) . . ?
C01A C019 C01J 109.1(6) . . ?
C019 C01A C01Z 107.1(7) . . ?
C01V C01A C019 121.2(6) . . ?
C01V C01A C01Z 119.7(6) . . ?
C01D C01B C00O 119.8(5) . . ?
C01D C01B C01O 121.9(6) . . ?
C01O C01B C00O 107.4(6) . . ?
C011 C01C C01V 116.0(6) . . ?
C01Q C01C C011 123.3(6) . . ?
C01Q C01C C01V 109.2(5) . . ?
C00R C01D C020 107.8(6) . . ?
C01B C01D C00R 121.0(5) . . ?
C01B C01D C020 118.7(6) . . ?
C01M C01E C01G 108.8(6) . . ?
C01Y C01E C01G 120.2(7) . . ?
C01Y C01E C01M 119.1(6) . . ?
C013 C01F C012 118.4(7) . . ?
C013 C01F C01K 120.7(6) . . ?
C01K C01F C012 108.6(6) . . ?
C00S C01G C01E 108.3(6) . . ?
C016 C01G C00S 119.9(5) . . ?
C016 C01G C01E 120.1(6) . . ?
C00V C01H C012 118.6(7) . . ?
C01R C01H C00V 119.5(5) . . ?
C01R C01H C012 109.9(6) . . ?
C010 C01I C00R 119.5(5) . . ?
C010 C01I C01Y 121.9(6) . . ?
C01Y C01I C00R 106.2(6) . . ?
C012 C01J C019 120.3(6) . . ?
C012 C01J C01L 120.0(6) . . ?
C019 C01J C01L 107.6(7) . . ?
C01F C01K C01R 107.7(6) . . ?
C021 C01K C01F 120.5(6) . . ?
C021 C01K C01R 119.3(6) . . ?
C00M C01L C01J 119.4(7) . . ?
C00M C01L C01Z 119.9(5) . . ?
C01Z C01L C01J 107.4(6) . . ?
C01E C01M C01P 106.4(5) . . ?
C01N C01M C01E 121.4(6) . . ?
C01N C01M C01P 120.4(7) . . ?
C01M C01N C010 119.4(7) . . ?
C01M C01N C01T 121.2(6) . . ?
C01T C01N C010 107.8(6) . . ?
C018 C01O C01B 109.5(5) . . ?
C01X C01O C018 121.8(7) . . ?
C01X C01O C01B 117.9(7) . . ?
C00S C01P C01M 109.1(6) . . ?
C01Q C01P C00S 118.3(5) . . ?
C01Q C01P C01M 119.2(5) . . ?
C01C C01Q C01P 120.5(5) . . ?
C01C C01Q C01S 109.2(6) . . ?
C01P C01Q C01S 119.0(6) . . ?
C018 C01R C01H 119.9(5) . . ?
C018 C01R C01K 120.5(6) . . ?
C01H C01R C01K 107.3(6) . . ?
C01T C01S C01Q 121.1(7) . . ?
C01T C01S C01W 121.1(6) . . ?
C01W C01S C01Q 106.5(6) . . ?
C01N C01T C00U 108.1(6) . . ?
C01S C01T C00U 119.2(7) . . ?
C01S C01T C01N 119.1(6) . . ?
C01X C01U C016 108.5(6) . . ?
C020 C01U C016 119.0(7) . . ?
C020 C01U C01X 121.1(6) . . ?
C01A C01V C01C 121.1(6) . . ?
C01A C01V C01W 122.4(6) . . ?
C01W C01V C01C 104.5(6) . . ?
C017 C01W C01S 119.4(6) . . ?
C017 C01W C01V 118.1(7) . . ?
C01S C01W C01V 110.6(6) . . ?
C01O C01X C01U 121.4(6) . . ?
C01O C01X C021 119.9(7) . . ?
C01U C01X C021 106.7(6) . . ?
C01E C01Y C01I 119.2(7) . . ?
C01E C01Y C020 119.6(6) . . ?
C020 C01Y C01I 109.4(6) . . ?
C014 C01Z C01A 120.0(7) . . ?
C014 C01Z C01L 118.5(5) . . ?
C01A C01Z C01L 108.7(6) . . ?
C01U C020 C01D 119.0(7) . . ?
C01U C020 C01Y 120.7(6) . . ?
C01Y C020 C01D 106.9(6) . . ?
C00X C021 C01X 110.3(7) . . ?
C01K C021 C00X 119.4(7) . . ?
C01K C021 C01X 118.9(6) . . ?
C024 C022 O003 107.9(6) . . ?
C025 C023 O007 115.4(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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2208815'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Anhui University, Hefei
China
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H42 O4'
_chemical_formula_sum            'C86 H42 O4'
_chemical_formula_weight         1139.19
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8073(13)
_cell_length_b                   15.1742(6)
_cell_length_c                   20.8217(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.928(6)
_cell_angle_gamma                90
_cell_volume                     5271.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.85
_cell_measurement_theta_min      27.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.681
_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            black
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19820
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        62.496
_diffrn_reflns_theta_max         62.496
_diffrn_reflns_theta_min         3.938
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'DECTRIS PILATUS 300K'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4463
_reflns_number_total             7340
_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 (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         0.816
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      1.031
_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)+(0.1479P)²+17.0555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2880
_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
 C02D-C01H \\sim C01Y-C01H \\sim C02A-C01Y \\sim C02A-C019 \\sim C02D-C019
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C02F) = Uanis(C013)
Uanis(C2) = Uanis(C024)
Uanis(C02H) = Uanis(C00X)
Uanis(C01Z) = Uanis(C00M)
Uanis(C019) = Uanis(C02D)
Uanis(C028) = Uanis(C00N)
Uanis(C01H) = Uanis(C019)
Uanis(C01L) = Uanis(C029)
Uanis(C01H) = Uanis(C012)
4.a Ternary CH refined with riding coordinates:
 C00J(H00J)
4.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B)
4.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00S(H00S)
4.d Fitted hexagon refined as free rotating group:
 C018(C017,C026,C016,C02C,C02E), C01Z(C00M,C01T,C01B,C019,C02D)
4.e Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C01F(H01D,H01E,H01F), C01I(H01G,H01H,H01I), C01N(H01J,
 H01K,H01L), C01Q(H01M,H01N,H01O), C01X(H01P,H01Q,H01R), C020(H02A,H02B,H02C),
 C021(H02D,H02E,H02F), C025(H02G,H02H,H02I), C02G(H02J,H02K,H02L), C02H(H02M,
 H02N,H02O), C2(H2A,H2B,H2C)
;
_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
O001 O 0.1021(2) 0.0469(2) 0.6041(2) 0.0293(9) Uani 1 1 d . . . . .
O002 O 0.1737(2) -0.0219(2) 0.53266(19) 0.0283(9) Uani 1 1 d . . . . .
O003 O 0.3223(2) 0.0649(3) 0.6061(2) 0.0363(10) Uani 1 1 d . . . . .
O004 O 0.3245(3) 0.1164(3) 0.5051(2) 0.0392(11) Uani 1 1 d . . . . .
C005 C 0.1165(3) 0.2563(3) 0.5809(3) 0.0203(11) Uani 1 1 d . . . . .
C006 C 0.2571(3) 0.4019(3) 0.4243(2) 0.0198(11) Uani 1 1 d . . . . .
C007 C 0.1093(3) 0.3310(3) 0.5462(2) 0.0185(11) Uani 1 1 d . . . . .
C008 C 0.2635(3) 0.2742(3) 0.5992(3) 0.0214(11) Uani 1 1 d . . . . .
C009 C 0.1528(3) 0.0460(3) 0.5683(3) 0.0231(12) Uani 1 1 d . . . . .
C00A C 0.1809(3) 0.3778(3) 0.5211(2) 0.0177(11) Uani 1 1 d . . . . .
C00B C 0.3992(3) 0.3931(3) 0.4131(3) 0.0214(11) Uani 1 1 d . . . . .
C00C C 0.2546(3) 0.4844(3) 0.3972(2) 0.0215(11) Uani 1 1 d . . . . .
H00C H 0.206283 0.514931 0.392341 0.026 Uiso 1 1 calc R . . . .
C00D C 0.3074(3) 0.4207(3) 0.5861(3) 0.0222(12) Uani 1 1 d . . . . .
C00E C 0.2574(3) 0.3481(3) 0.5633(2) 0.0188(11) Uani 1 1 d . . . . .
C00F C 0.1946(3) 0.2064(3) 0.6014(2) 0.0175(11) Uani 1 1 d . . . . .
C00G C 0.3307(3) 0.3563(3) 0.4330(2) 0.0215(11) Uani 1 1 d . . . . .
H00G H 0.333309 0.300958 0.452226 0.026 Uiso 1 1 calc R . . . .
C00H C 0.2909(3) 0.1014(3) 0.5507(3) 0.0267(13) Uani 1 1 d . . . . .
C00I C 0.0798(4) 0.5618(3) 0.8048(3) 0.0273(13) Uani 1 1 d . . . . .
C00J C 0.2037(3) 0.1260(3) 0.5551(3) 0.0215(12) Uani 1 1 d . . . . .
H00J H 0.182513 0.146420 0.511710 0.026 Uiso 1 1 calc R . . . .
C00K C 0.1832(3) 0.3601(3) 0.4478(3) 0.0212(11) Uani 1 1 d . . . . .
H00A H 0.183866 0.297070 0.440236 0.025 Uiso 1 1 calc R . . . .
H00B H 0.135314 0.384104 0.423421 0.025 Uiso 1 1 calc R . . . .
C00L C 0.1646(4) 0.4527(4) 0.8682(2) 0.0258(12) Uani 1 1 d . . . . .
C00N C 0.0869(4) 0.4851(4) 0.8409(3) 0.0398(12) Uani 1 1 d . . . . .
C00O C 0.1992(4) 0.1867(3) 0.6743(3) 0.0247(12) Uani 1 1 d . . . . .
C00P C 0.3225(3) 0.5245(3) 0.3767(3) 0.0241(12) Uani 1 1 d . . . . .
C00Q C 0.2274(4) 0.5808(3) 0.8210(3) 0.0258(13) Uani 1 1 d . . . . .
C00R C 0.1523(4) 0.6105(3) 0.7936(3) 0.0262(13) Uani 1 1 d . . . . .
C00S C 0.3934(3) 0.4771(4) 0.3853(3) 0.0253(12) Uani 1 1 d . . . . .
H00S H 0.439199 0.502181 0.371987 0.030 Uiso 1 1 calc R . . . .
C00T C 0.2336(3) 0.5011(4) 0.8589(2) 0.0260(13) Uani 1 1 d . . . . .
C00U C 0.3193(3) 0.2726(4) 0.6566(3) 0.0274(13) Uani 1 1 d . . . . .
C00V C 0.0529(3) 0.2483(4) 0.6226(3) 0.0264(13) Uani 1 1 d . . . . .
C00W C 0.1457(4) 0.6447(3) 0.7290(3) 0.0311(14) Uani 1 1 d . . . . .
C00X C 0.1390(5) -0.1121(5) 0.5409(5) 0.0571(15) Uani 1 1 d . . . . .
C00Y C 0.4804(3) 0.3441(4) 0.4232(3) 0.0278(13) Uani 1 1 d . . . . .
C00Z C 0.3039(4) 0.4502(4) 0.8472(3) 0.0302(13) Uani 1 1 d . . . . .
C010 C 0.0349(4) 0.4128(4) 0.8179(3) 0.0296(13) Uani 1 1 d . . . . .
C011 C 0.3148(4) 0.6168(4) 0.3475(3) 0.0326(14) Uani 1 1 d . . . . .
C012 C 0.5440(4) 0.4046(4) 0.4606(4) 0.0398(8) Uani 1 1 d . . . . .
H01A H 0.556091 0.452517 0.433275 0.060 Uiso 1 1 calc GR . . . .
H01B H 0.591819 0.371356 0.473504 0.060 Uiso 1 1 calc GR . . . .
H01C H 0.523477 0.427578 0.498329 0.060 Uiso 1 1 calc GR . . . .
C013 C 0.0241(5) 0.5613(5) 0.7481(3) 0.0473(13) Uani 1 1 d . . . . .
C014 C 0.1746(4) 0.4739(3) 0.5383(3) 0.0277(13) Uani 1 1 d . . . . .
C015 C 0.1696(4) 0.3593(4) 0.8659(3) 0.0382(16) Uani 1 1 d . . . . .
C018 C 0.3667(2) 0.4957(3) 0.68696(18) 0.0441(18) Uani 1 1 d . . . . .
C017 C 0.3207(3) 0.5705(3) 0.67151(16) 0.0463(19) Uani 1 1 d G . . . .
C026 C 0.2843(3) 0.6136(2) 0.7192(2) 0.0475(18) Uani 1 1 d G . . . .
C016 C 0.2939(3) 0.5819(3) 0.78223(18) 0.0373(15) Uani 1 1 d G . . . .
C02C C 0.3400(3) 0.5070(3) 0.79768(15) 0.069(3) Uani 1 1 d G . . . .
C02E C 0.3764(3) 0.4639(3) 0.7500(2) 0.053(2) Uani 1 1 d G . . . .
C01A C 0.1188(4) 0.5968(4) 0.6003(4) 0.0420(17) Uani 1 1 d . . . . .
C01C C 0.1504(4) 0.2167(4) 0.7829(4) 0.0464(19) Uani 1 1 d . . . . .
C01D C 0.0235(4) 0.2665(5) 0.7366(4) 0.0468(19) Uani 1 1 d . . . . .
C01E C 0.2255(4) 0.2346(4) 0.8036(4) 0.0418(17) Uani 1 1 d . . . . .
C01F C 0.5056(4) 0.3219(4) 0.3566(3) 0.0365(15) Uani 1 1 d . . . . .
H01D H 0.466467 0.283512 0.333822 0.055 Uiso 1 1 calc GR . . . .
H01E H 0.556791 0.293110 0.362141 0.055 Uiso 1 1 calc GR . . . .
H01F H 0.509191 0.375195 0.332302 0.055 Uiso 1 1 calc GR . . . .
C01G C 0.3770(4) 0.3698(5) 0.7513(3) 0.0428(17) Uani 1 1 d . . . . .
C01H C -0.0228(3) 0.3359(4) 0.7156(3) 0.0398(8) Uani 1 1 d D . . . .
C01I C 0.1621(4) -0.1411(4) 0.6111(3) 0.0386(15) Uani 1 1 d . . . . .
H01G H 0.219472 -0.142260 0.620457 0.058 Uiso 1 1 calc GR . . . .
H01H H 0.141040 -0.198833 0.617169 0.058 Uiso 1 1 calc GR . . . .
H01I H 0.140433 -0.100232 0.639580 0.058 Uiso 1 1 calc GR . . . .
C01J C 0.3413(4) 0.3138(4) 0.7882(4) 0.0434(17) Uani 1 1 d . . . . .
C01K C 0.3587(4) 0.4150(6) 0.6424(3) 0.048(2) Uani 1 1 d . . . . .
C01L C 0.2604(5) 0.5042(4) 0.5721(3) 0.0468(13) Uani 1 1 d . . . . .
C01M C 0.1963(4) 0.6169(4) 0.6210(4) 0.0476(19) Uani 1 1 d . . . . .
C01N C 0.4761(4) 0.2590(4) 0.4596(4) 0.0419(17) Uani 1 1 d . . . . .
H01J H 0.464508 0.271254 0.502708 0.063 Uiso 1 1 calc GR . . . .
H01K H 0.526578 0.228922 0.461390 0.063 Uiso 1 1 calc GR . . . .
H01L H 0.434576 0.222613 0.437852 0.063 Uiso 1 1 calc GR . . . .
C01O C 0.1375(5) 0.1880(4) 0.7091(4) 0.051(2) Uani 1 1 d . . . . .
C01P C 0.0618(5) 0.2178(5) 0.6824(4) 0.0481(19) Uani 1 1 d . . . . .
C01Q C 0.0500(4) -0.1100(4) 0.5199(4) 0.0416(16) Uani 1 1 d . . . . .
H01M H 0.024960 -0.069807 0.546891 0.062 Uiso 1 1 calc GR . . . .
H01N H 0.028117 -0.167964 0.523849 0.062 Uiso 1 1 calc GR . . . .
H01O H 0.040171 -0.091036 0.475704 0.062 Uiso 1 1 calc GR . . . .
C01R C 0.2789(5) 0.2171(4) 0.7078(3) 0.049(2) Uani 1 1 d . . . . .
C01S C 0.2111(6) 0.6452(4) 0.6966(4) 0.056(2) Uani 1 1 d . . . . .
C01U C 0.4067(4) 0.0323(5) 0.6146(5) 0.056(2) Uani 1 1 d . . . . .
C01V C 0.3016(6) 0.3594(5) 0.8416(3) 0.056(2) Uani 1 1 d . . . . .
C01W C 0.1124(5) 0.5173(5) 0.5520(3) 0.049(2) Uani 1 1 d . . . . .
C01X C 0.2565(4) 0.6143(5) 0.2848(4) 0.0451(18) Uani 1 1 d . . . . .
H01P H 0.272305 0.568521 0.257154 0.068 Uiso 1 1 calc GR . . . .
H01Q H 0.257555 0.670052 0.263069 0.068 Uiso 1 1 calc GR . . . .
H01R H 0.203244 0.602888 0.294915 0.068 Uiso 1 1 calc GR . . . .
C01Y C -0.0155(4) 0.4141(6) 0.7625(4) 0.057(2) Uani 1 1 d D . . . .
C01Z C 0.0024(2) 0.33245(18) 0.6043(2) 0.0390(11) Uani 1 1 d . . . . .
C00M C 0.0399(2) 0.3819(2) 0.56049(17) 0.0390(11) Uani 1 1 d G . . . .
C01T C 0.0410(3) 0.4733(2) 0.56482(18) 0.049(2) Uani 1 1 d G . . . .
C01B C 0.0046(3) 0.51527(18) 0.6130(2) 0.051(2) Uani 1 1 d G . . . .
C019 C -0.0330(2) 0.4658(2) 0.65675(19) 0.0398(8) Uani 1 1 d DG . . . .
C02D C -0.0341(2) 0.3744(2) 0.65242(19) 0.0398(8) Uani 1 1 d DG . . . .
C020 C 0.1830(5) -0.1664(4) 0.4956(4) 0.0486(19) Uani 1 1 d . . . . .
H02A H 0.172533 -0.143125 0.452540 0.073 Uiso 1 1 calc GR . . . .
H02B H 0.164892 -0.226399 0.495934 0.073 Uiso 1 1 calc GR . . . .
H02C H 0.239525 -0.164246 0.509560 0.073 Uiso 1 1 calc GR . . . .
C021 C 0.3963(4) 0.6529(4) 0.3317(3) 0.0419(16) Uani 1 1 d . . . . .
H02D H 0.433612 0.654085 0.370449 0.063 Uiso 1 1 calc GR . . . .
H02E H 0.389178 0.711568 0.314683 0.063 Uiso 1 1 calc GR . . . .
H02F H 0.416636 0.615590 0.300264 0.063 Uiso 1 1 calc GR . . . .
C022 C 0.3654(4) 0.3427(5) 0.6772(4) 0.0474(19) Uani 1 1 d . . . . .
C023 C 0.2343(5) 0.3151(6) 0.8525(3) 0.053(2) Uani 1 1 d . . . . .
C024 C 0.0793(5) 0.2597(7) 0.7915(5) 0.073(2) Uani 1 1 d . . . . .
C025 C 0.2831(5) 0.6808(4) 0.3944(4) 0.0479(18) Uani 1 1 d . . . . .
H02G H 0.230539 0.662628 0.402718 0.072 Uiso 1 1 calc GR . . . .
H02H H 0.280200 0.738848 0.375936 0.072 Uiso 1 1 calc GR . . . .
H02I H 0.318353 0.681441 0.434274 0.072 Uiso 1 1 calc GR . . . .
C027 C 0.2917(4) 0.2392(5) 0.7692(3) 0.0449(17) Uani 1 1 d . . . . .
C028 C 0.0835(4) 0.3278(4) 0.8319(3) 0.0398(12) Uani 1 1 d . . . . .
C029 C 0.2664(5) 0.5729(4) 0.6111(3) 0.0468(13) Uani 1 1 d . . . . .
C02A C -0.0221(4) 0.4922(5) 0.7264(4) 0.053(2) Uani 1 1 d D . . . .
C02B C 0.0531(5) 0.5923(5) 0.6340(4) 0.0494(18) Uani 1 1 d . . . . .
C02F C 0.0652(5) 0.6162(4) 0.6968(3) 0.0473(13) Uani 1 1 d . . . . .
C02G C 0.4635(4) 0.1081(5) 0.6105(4) 0.0499(19) Uani 1 1 d . . . . .
H02J H 0.453616 0.134747 0.568492 0.075 Uiso 1 1 calc GR . . . .
H02K H 0.517646 0.086969 0.617432 0.075 Uiso 1 1 calc GR . . . .
H02L H 0.455356 0.150985 0.643002 0.075 Uiso 1 1 calc GR . . . .
C02H C 0.4162(5) -0.0359(4) 0.5652(5) 0.0571(15) Uani 1 1 d . . . . .
H02M H 0.382305 -0.085249 0.571639 0.086 Uiso 1 1 calc GR . . . .
H02N H 0.471019 -0.054835 0.569143 0.086 Uiso 1 1 calc GR . . . .
H02O H 0.401307 -0.011686 0.522866 0.086 Uiso 1 1 calc GR . . . .
C2 C 0.4137(5) -0.0024(7) 0.6832(5) 0.073(2) Uani 1 1 d . . . . .
H2A H 0.419206 0.046109 0.713010 0.109 Uiso 1 1 calc GR . . . .
H2B H 0.459875 -0.039883 0.690906 0.109 Uiso 1 1 calc GR . . . .
H2C H 0.366458 -0.035466 0.689222 0.109 Uiso 1 1 calc GR . . . .


_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
O001 C009 1.198(7) . ?
O002 C009 1.340(7) . ?
O002 C00X 1.506(8) . ?
O003 C00H 1.330(7) . ?
O003 C01U 1.492(7) . ?
O004 C00H 1.184(7) . ?
C005 C007 1.342(7) . ?
C005 C00F 1.531(7) . ?
C005 C00V 1.462(7) . ?
C006 C00C 1.372(8) . ?
C006 C00G 1.409(8) . ?
C006 C00K 1.526(7) . ?
C007 C00A 1.542(7) . ?
C007 C00M 1.459(6) . ?
C008 C00E 1.345(7) . ?
C008 C00F 1.555(7) . ?
C008 C00U 1.427(8) . ?
C009 C00J 1.529(7) . ?
C00A C00E 1.534(7) . ?
C00A C00K 1.555(7) . ?
C00A C014 1.509(7) . ?
C00B C00G 1.387(7) . ?
C00B C00S 1.398(8) . ?
C00B C00Y 1.546(8) . ?
C00C C00P 1.404(8) . ?
C00D C00E 1.432(7) . ?
C00D C01K 1.371(9) . ?
C00D C01L 1.503(9) . ?
C00F C00J 1.575(7) . ?
C00F C00O 1.538(7) . ?
C00H C00J 1.525(8) . ?
C00I C00N 1.383(9) . ?
C00I C00R 1.468(8) . ?
C00I C013 1.416(10) . ?
C00L C00N 1.446(10) . ?
C00L C00T 1.407(8) . ?
C00L C015 1.421(9) . ?
C00N C010 1.447(9) . ?
C00O C01O 1.336(9) . ?
C00O C01R 1.506(10) . ?
C00P C00S 1.386(8) . ?
C00P C011 1.525(8) . ?
C00Q C00R 1.395(9) . ?
C00Q C00T 1.441(8) . ?
C00Q C016 1.456(7) . ?
C00R C00W 1.433(8) . ?
C00T C00Z 1.456(8) . ?
C00U C01R 1.578(10) . ?
C00U C022 1.354(9) . ?
C00V C01P 1.320(10) . ?
C00V C01Z 1.555(7) . ?
C00W C01S 1.357(9) . ?
C00W C02F 1.498(10) . ?
C00X C01I 1.531(11) . ?
C00X C01Q 1.507(11) . ?
C00X C020 1.511(10) . ?
C00Y C012 1.547(9) . ?
C00Y C01F 1.534(9) . ?
C00Y C01N 1.503(8) . ?
C00Z C02C 1.525(7) . ?
C00Z C01V 1.382(9) . ?
C010 C01Y 1.348(10) . ?
C010 C028 1.535(9) . ?
C011 C01X 1.536(10) . ?
C011 C021 1.547(9) . ?
C011 C025 1.519(10) . ?
C013 C02A 1.350(10) . ?
C013 C02F 1.578(12) . ?
C014 C01L 1.594(10) . ?
C014 C01W 1.297(9) . ?
C015 C023 1.335(10) . ?
C015 C028 1.605(10) . ?
C018 C017 1.3900 . ?
C018 C02E 1.3900 . ?
C018 C01K 1.532(9) . ?
C017 C026 1.3900 . ?
C017 C029 1.462(9) . ?
C026 C016 1.3900 . ?
C026 C01S 1.351(10) . ?
C016 C02C 1.3900 . ?
C02C C02E 1.3900 . ?
C02E C01G 1.429(8) . ?
C01A C01M 1.357(10) . ?
C01A C01W 1.566(11) . ?
C01A C02B 1.379(11) . ?
C01C C01E 1.313(10) . ?
C01C C01O 1.587(12) . ?
C01C C024 1.392(11) . ?
C01D C01H 1.350(9) . ?
C01D C01P 1.552(11) . ?
C01D C024 1.393(12) . ?
C01E C023 1.586(11) . ?
C01E C027 1.395(10) . ?
C01G C01J 1.335(10) . ?
C01G C022 1.586(11) . ?
C01H C01Y 1.532(9) . ?
C01H C02D 1.431(7) . ?
C01J C01V 1.529(11) . ?
C01J C027 1.434(10) . ?
C01K C022 1.311(11) . ?
C01L C029 1.318(9) . ?
C01M C01S 1.621(12) . ?
C01M C029 1.390(10) . ?
C01O C01P 1.399(12) . ?
C01R C027 1.313(10) . ?
C01U C02G 1.503(10) . ?
C01U C02H 1.481(12) . ?
C01U C2 1.513(12) . ?
C01V C023 1.359(12) . ?
C01W C01T 1.426(9) . ?
C01Y C02A 1.401(10) . ?
C01Z C00M 1.3900 . ?
C01Z C02D 1.3900 . ?
C00M C01T 1.3900 . ?
C01T C01B 1.3900 . ?
C01B C019 1.3900 . ?
C01B C02B 1.461(9) . ?
C019 C02D 1.3900 . ?
C019 C02A 1.494(8) . ?
C024 C028 1.329(13) . ?
C02B C02F 1.349(11) . ?

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
C009 O002 C00X 120.3(5) . . ?
C00H O003 C01U 120.9(5) . . ?
C007 C005 C00F 125.9(5) . . ?
C007 C005 C00V 111.4(5) . . ?
C00V C005 C00F 117.1(5) . . ?
C00C C006 C00G 118.9(5) . . ?
C00C C006 C00K 121.7(5) . . ?
C00G C006 C00K 119.4(5) . . ?
C005 C007 C00A 123.3(5) . . ?
C005 C007 C00M 111.1(4) . . ?
C00M C007 C00A 120.1(4) . . ?
C00E C008 C00F 124.2(5) . . ?
C00E C008 C00U 118.5(5) . . ?
C00U C008 C00F 112.4(5) . . ?
O001 C009 O002 127.4(5) . . ?
O001 C009 C00J 123.9(5) . . ?
O002 C009 C00J 108.7(5) . . ?
C007 C00A C00K 111.5(4) . . ?
C00E C00A C007 107.8(4) . . ?
C00E C00A C00K 113.1(4) . . ?
C014 C00A C007 106.5(4) . . ?
C014 C00A C00E 103.0(4) . . ?
C014 C00A C00K 114.2(4) . . ?
C00G C00B C00S 118.2(5) . . ?
C00G C00B C00Y 121.1(5) . . ?
C00S C00B C00Y 120.7(5) . . ?
C006 C00C C00P 122.4(5) . . ?
C00E C00D C01L 108.1(5) . . ?
C01K C00D C00E 121.3(6) . . ?
C01K C00D C01L 118.7(6) . . ?
C008 C00E C00A 124.4(5) . . ?
C008 C00E C00D 117.0(5) . . ?
C00D C00E C00A 112.5(4) . . ?
C005 C00F C008 106.3(4) . . ?
C005 C00F C00J 110.8(4) . . ?
C005 C00F C00O 108.2(4) . . ?
C008 C00F C00J 111.5(4) . . ?
C00O C00F C008 102.1(4) . . ?
C00O C00F C00J 117.2(4) . . ?
C00B C00G C006 120.8(5) . . ?
O003 C00H C00J 109.5(5) . . ?
O004 C00H O003 126.7(5) . . ?
O004 C00H C00J 123.8(5) . . ?
C00N C00I C00R 119.4(6) . . ?
C00N C00I C013 117.0(6) . . ?
C013 C00I C00R 110.4(6) . . ?
C009 C00J C00F 114.0(4) . . ?
C00H C00J C009 112.3(4) . . ?
C00H C00J C00F 113.0(4) . . ?
C006 C00K C00A 111.2(4) . . ?
C00T C00L C00N 119.3(5) . . ?
C00T C00L C015 117.7(6) . . ?
C015 C00L C00N 112.3(5) . . ?
C00I C00N C00L 121.0(6) . . ?
C00I C00N C010 116.7(6) . . ?
C00L C00N C010 110.6(5) . . ?
C01O C00O C00F 125.6(6) . . ?
C01O C00O C01R 116.7(6) . . ?
C01R C00O C00F 109.6(5) . . ?
C00C C00P C011 119.1(5) . . ?
C00S C00P C00C 117.0(5) . . ?
C00S C00P C011 123.9(5) . . ?
C00R C00Q C00T 119.8(5) . . ?
C00R C00Q C016 119.2(5) . . ?
C00T C00Q C016 107.6(5) . . ?
C00Q C00R C00I 120.0(5) . . ?
C00Q C00R C00W 117.7(5) . . ?
C00W C00R C00I 111.1(5) . . ?
C00P C00S C00B 122.8(5) . . ?
C00L C00T C00Q 120.5(5) . . ?
C00L C00T C00Z 116.4(5) . . ?
C00Q C00T C00Z 111.2(5) . . ?
C008 C00U C01R 106.4(5) . . ?
C022 C00U C008 123.0(6) . . ?
C022 C00U C01R 118.8(6) . . ?
C005 C00V C01Z 101.7(4) . . ?
C01P C00V C005 125.6(6) . . ?
C01P C00V C01Z 121.1(5) . . ?
C00R C00W C02F 106.2(5) . . ?
C01S C00W C00R 119.5(7) . . ?
C01S C00W C02F 121.3(6) . . ?
O002 C00X C01I 108.2(6) . . ?
O002 C00X C01Q 109.5(5) . . ?
O002 C00X C020 101.5(6) . . ?
C01Q C00X C01I 114.3(7) . . ?
C01Q C00X C020 112.0(7) . . ?
C020 C00X C01I 110.6(6) . . ?
C00B C00Y C012 109.1(5) . . ?
C01F C00Y C00B 108.6(5) . . ?
C01F C00Y C012 109.7(5) . . ?
C01N C00Y C00B 112.7(4) . . ?
C01N C00Y C012 109.1(5) . . ?
C01N C00Y C01F 107.5(5) . . ?
C00T C00Z C02C 102.1(5) . . ?
C01V C00Z C00T 121.9(7) . . ?
C01V C00Z C02C 121.1(6) . . ?
C00N C010 C028 106.8(6) . . ?
C01Y C010 C00N 124.4(6) . . ?
C01Y C010 C028 116.1(6) . . ?
C00P C011 C01X 109.3(5) . . ?
C00P C011 C021 112.1(5) . . ?
C01X C011 C021 108.5(5) . . ?
C025 C011 C00P 110.5(5) . . ?
C025 C011 C01X 109.0(6) . . ?
C025 C011 C021 107.4(5) . . ?
C00I C013 C02F 105.2(6) . . ?
C02A C013 C00I 125.4(7) . . ?
C02A C013 C02F 117.7(6) . . ?
C00A C014 C01L 107.3(5) . . ?
C01W C014 C00A 128.7(6) . . ?
C01W C014 C01L 117.9(6) . . ?
C00L C015 C028 105.0(5) . . ?
C023 C015 C00L 124.0(7) . . ?
C023 C015 C028 118.2(6) . . ?
C017 C018 C02E 120.0 . . ?
C017 C018 C01K 120.5(4) . . ?
C02E C018 C01K 106.7(4) . . ?
C018 C017 C029 119.4(4) . . ?
C026 C017 C018 120.0 . . ?
C026 C017 C029 108.6(4) . . ?
C017 C026 C016 120.0 . . ?
C01S C026 C017 112.3(4) . . ?
C01S C026 C016 116.7(4) . . ?
C026 C016 C00Q 121.2(4) . . ?
C02C C016 C00Q 107.8(4) . . ?
C02C C016 C026 120.0 . . ?
C016 C02C C00Z 111.3(4) . . ?
C02E C02C C00Z 117.5(4) . . ?
C02E C02C C016 120.0 . . ?
C018 C02E C01G 111.3(4) . . ?
C02C C02E C018 120.0 . . ?
C02C C02E C01G 117.4(4) . . ?
C01M C01A C01W 111.5(7) . . ?
C01M C01A C02B 130.3(7) . . ?
C02B C01A C01W 106.9(6) . . ?
C01E C01C C01O 112.9(6) . . ?
C01E C01C C024 131.8(9) . . ?
C024 C01C C01O 103.5(7) . . ?
C01H C01D C01P 114.2(7) . . ?
C01H C01D C024 129.0(8) . . ?
C024 C01D C01P 105.3(7) . . ?
C01C C01E C023 112.4(7) . . ?
C01C C01E C027 129.5(7) . . ?
C027 C01E C023 105.9(6) . . ?
C02E C01G C022 103.9(5) . . ?
C01J C01G C02E 130.1(7) . . ?
C01J C01G C022 112.6(6) . . ?
C01D C01H C01Y 113.5(7) . . ?
C01D C01H C02D 128.6(6) . . ?
C02D C01H C01Y 105.1(5) . . ?
C01G C01J C01V 113.4(7) . . ?
C01G C01J C027 129.1(7) . . ?
C027 C01J C01V 105.5(6) . . ?
C00D C01K C018 117.9(7) . . ?
C022 C01K C00D 121.9(7) . . ?
C022 C01K C018 109.8(6) . . ?
C00D C01L C014 105.6(5) . . ?
C029 C01L C00D 123.2(7) . . ?
C029 C01L C014 119.9(7) . . ?
C01A C01M C01S 113.3(6) . . ?
C01A C01M C029 130.1(8) . . ?
C029 C01M C01S 103.7(7) . . ?
C00O C01O C01C 120.4(7) . . ?
C00O C01O C01P 121.2(7) . . ?
C01P C01O C01C 107.9(6) . . ?
C00V C01P C01D 120.5(7) . . ?
C00V C01P C01O 118.8(6) . . ?
C01O C01P C01D 107.6(6) . . ?
C00O C01R C00U 106.3(5) . . ?
C027 C01R C00O 124.2(7) . . ?
C027 C01R C00U 119.2(7) . . ?
C00W C01S C01M 116.3(7) . . ?
C026 C01S C00W 125.6(7) . . ?
C026 C01S C01M 105.7(5) . . ?
O003 C01U C02G 109.9(5) . . ?
O003 C01U C2 101.1(6) . . ?
C02G C01U C2 110.0(8) . . ?
C02H C01U O003 109.3(7) . . ?
C02H C01U C02G 111.9(7) . . ?
C02H C01U C2 114.2(7) . . ?
C00Z C01V C01J 120.1(8) . . ?
C023 C01V C00Z 119.5(8) . . ?
C023 C01V C01J 110.1(6) . . ?
C014 C01W C01A 122.5(7) . . ?
C014 C01W C01T 121.5(6) . . ?
C01T C01W C01A 103.5(5) . . ?
C010 C01Y C01H 121.9(7) . . ?
C010 C01Y C02A 118.2(7) . . ?
C02A C01Y C01H 108.6(6) . . ?
C00M C01Z C00V 109.1(3) . . ?
C00M C01Z C02D 120.0 . . ?
C02D C01Z C00V 118.3(3) . . ?
C01Z C00M C007 106.6(3) . . ?
C01T C00M C007 122.4(3) . . ?
C01T C00M C01Z 120.0 . . ?
C00M C01T C01W 117.4(4) . . ?
C01B C01T C01W 112.0(4) . . ?
C01B C01T C00M 120.0 . . ?
C01T C01B C02B 107.7(4) . . ?
C019 C01B C01T 120.0 . . ?
C019 C01B C02B 121.1(4) . . ?
C01B C019 C02D 120.0 . . ?
C01B C019 C02A 118.7(4) . . ?
C02D C019 C02A 109.2(4) . . ?
C01Z C02D C01H 117.1(3) . . ?
C019 C02D C01H 110.4(4) . . ?
C019 C02D C01Z 120.0 . . ?
C00U C022 C01G 120.7(7) . . ?
C01K C022 C00U 118.3(7) . . ?
C01K C022 C01G 108.3(6) . . ?
C015 C023 C01E 120.4(7) . . ?
C015 C023 C01V 120.2(8) . . ?
C01V C023 C01E 106.7(6) . . ?
C01C C024 C01D 115.6(9) . . ?
C028 C024 C01C 117.8(9) . . ?
C028 C024 C01D 116.1(8) . . ?
C01E C027 C01J 111.7(6) . . ?
C01R C027 C01E 116.1(7) . . ?
C01R C027 C01J 119.5(7) . . ?
C010 C028 C015 105.3(5) . . ?
C024 C028 C010 123.2(7) . . ?
C024 C028 C015 119.1(6) . . ?
C01L C029 C017 120.3(7) . . ?
C01L C029 C01M 117.9(8) . . ?
C01M C029 C017 109.7(6) . . ?
C013 C02A C01Y 118.2(7) . . ?
C013 C02A C019 122.1(7) . . ?
C01Y C02A C019 106.6(5) . . ?
C01A C02B C01B 109.8(6) . . ?
C02F C02B C01A 116.3(7) . . ?
C02F C02B C01B 121.3(7) . . ?
C00W C02F C013 107.2(5) . . ?
C02B C02F C00W 122.3(7) . . ?
C02B C02F C013 119.1(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
