# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_20200707aL_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2120190'
loop_
_audit_author_name
_audit_author_address
'Maosen Yuan'
;Northwest Agriculture and Forest University
China
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H48 Cl4 O'
_chemical_formula_weight         1010.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.467(2)
_cell_length_b                   16.015(3)
_cell_length_c                   20.695(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5126.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.615
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26623
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.456
_diffrn_reflns_theta_max         54.812
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4826
_reflns_number_gt                4030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+2.7312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4826
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.76224(4) 0.16769(5) 0.59090(3) 0.0690(3) Uani 1 1 d . . . . .
Cl2 Cl 0.57491(4) 0.16328(5) 0.59858(4) 0.0647(2) Uani 1 1 d . . . . .
O003 O 1.000000 0.59965(12) 0.750000 0.0436(5) Uani 1 2 d S T P . .
C1 C 0.66579(16) 0.16980(18) 0.54763(13) 0.0579(7) Uani 1 1 d . . . . .
H1A H 0.664870 0.122515 0.516816 0.070 Uiso 1 1 calc R U . . .
H1AB H 0.662759 0.222198 0.522351 0.070 Uiso 1 1 calc R U . . .
C00A C 0.84539(11) 0.48773(12) 0.71053(9) 0.0303(4) Uani 1 1 d . . . . .
H00A H 0.829321 0.544536 0.704994 0.036 Uiso 1 1 calc R U . . .
C00B C 1.000000 0.52374(17) 0.750000 0.0312(6) Uani 1 2 d S T P . .
C00C C 0.65685(12) 0.51740(12) 0.69947(10) 0.0321(4) Uani 1 1 d . . . . .
H00C H 0.687066 0.553073 0.728370 0.039 Uiso 1 1 calc R U . . .
C00D C 0.52702(11) 0.48736(12) 0.63779(9) 0.0314(4) Uani 1 1 d . . . . .
C00E C 0.78602(11) 0.42332(12) 0.69781(9) 0.0303(4) Uani 1 1 d . . . . .
C00F C 0.37033(12) 0.46642(13) 0.60961(10) 0.0337(4) Uani 1 1 d . . . . .
C00G C 0.39786(12) 0.35372(12) 0.69355(10) 0.0349(4) Uani 1 1 d . . . . .
H00G H 0.420194 0.394672 0.722262 0.042 Uiso 1 1 calc R U . . .
C00H C 0.56581(11) 0.41318(12) 0.61701(10) 0.0328(4) Uani 1 1 d . . . . .
H00H H 0.534907 0.376722 0.589122 0.039 Uiso 1 1 calc R U . . .
C00I C 0.81339(13) 0.34055(12) 0.70446(10) 0.0356(5) Uani 1 1 d . . . . .
H00I H 0.773709 0.296822 0.695386 0.043 Uiso 1 1 calc R U . . .
C00J C 0.20897(12) 0.48225(12) 0.61399(10) 0.0345(4) Uani 1 1 d . . . . .
H00J H 0.210499 0.456908 0.655479 0.041 Uiso 1 1 calc R U . . .
C00K C 0.44048(12) 0.51662(12) 0.61455(10) 0.0337(4) Uani 1 1 d . . . . .
C00L C 0.43918(12) 0.60835(12) 0.59869(10) 0.0337(4) Uani 1 1 d . . . . .
C00M C 0.28235(12) 0.53102(14) 0.51905(10) 0.0389(5) Uani 1 1 d . . . . .
H00M H 0.334055 0.540636 0.495418 0.047 Uiso 1 1 calc R U . . .
C00N C 0.28663(12) 0.49552(13) 0.58029(10) 0.0335(4) Uani 1 1 d . . . . .
C00O C 0.50262(13) 0.64114(13) 0.55809(11) 0.0399(5) Uani 1 1 d . . . . .
H00O H 0.541739 0.604498 0.536920 0.048 Uiso 1 1 calc R U . . .
C00P C 0.13059(12) 0.50540(13) 0.58782(11) 0.0383(5) Uani 1 1 d . . . . .
H00P H 0.078871 0.497367 0.611791 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.89755(12) 0.31999(12) 0.72410(11) 0.0366(5) Uani 1 1 d . . . . .
H00Q H 0.915079 0.263316 0.727549 0.044 Uiso 1 1 calc R U . . .
C00R C 0.33673(13) 0.31588(14) 0.59117(11) 0.0416(5) Uani 1 1 d . . . . .
H00R H 0.316285 0.330638 0.549418 0.050 Uiso 1 1 calc R U . . .
C00S C 0.39386(13) 0.27128(13) 0.71317(12) 0.0425(5) Uani 1 1 d . . . . .
H00S H 0.413231 0.256050 0.755108 0.051 Uiso 1 1 calc R U . . .
C00T C 0.38198(13) 0.66336(13) 0.62869(11) 0.0399(5) Uani 1 1 d . . . . .
H00T H 0.337969 0.642208 0.656205 0.048 Uiso 1 1 calc R U . . .
C00U C 0.20253(14) 0.55273(15) 0.49191(11) 0.0443(5) Uani 1 1 d . . . . .
H00U H 0.200157 0.575932 0.449697 0.053 Uiso 1 1 calc R U . . .
C00V C 0.12707(13) 0.54038(14) 0.52661(11) 0.0432(5) Uani 1 1 d . . . . .
H00V H 0.072961 0.555850 0.508489 0.052 Uiso 1 1 calc R U . . .
C00W C 0.50936(15) 0.72661(14) 0.54820(12) 0.0485(6) Uani 1 1 d . . . . .
H00W H 0.552589 0.748119 0.520157 0.058 Uiso 1 1 calc R U . . .
C00X C 0.36169(14) 0.21096(14) 0.67181(13) 0.0482(6) Uani 1 1 d . . . . .
H00X H 0.358901 0.154354 0.685386 0.058 Uiso 1 1 calc R U . . .
C00Y C 0.33382(14) 0.23282(14) 0.61121(14) 0.0501(6) Uani 1 1 d . . . . .
H00Y H 0.312426 0.191129 0.582735 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.45302(16) 0.78049(14) 0.57926(13) 0.0506(6) Uani 1 1 d . . . . .
H00Z H 0.458464 0.839101 0.573480 0.061 Uiso 1 1 calc R U . . .
C004 C 0.64905(12) 0.39202(12) 0.63662(9) 0.0320(4) Uani 1 1 d . . . . .
H004 H 0.674061 0.341253 0.621961 0.038 Uiso 1 1 calc R U . . .
C005 C 0.92756(11) 0.46689(12) 0.73125(9) 0.0296(4) Uani 1 1 d . . . . .
C006 C 0.36964(11) 0.37775(12) 0.63229(10) 0.0329(4) Uani 1 1 d . . . . .
C007 C 0.95432(11) 0.38390(12) 0.73829(9) 0.0309(4) Uani 1 1 d . . . . .
C008 C 0.57420(12) 0.53862(12) 0.67968(10) 0.0332(4) Uani 1 1 d . . . . .
H008 H 0.548990 0.589032 0.694867 0.040 Uiso 1 1 calc R U . . .
C009 C 0.69646(11) 0.44426(12) 0.67753(9) 0.0297(4) Uani 1 1 d . . . . .
C010 C 0.38887(16) 0.74876(14) 0.61865(12) 0.0481(6) Uani 1 1 d . . . . .
H010 H 0.349208 0.785640 0.639009 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.740(3) . ?
Cl2 C1 1.760(3) . ?
O003 C00B 1.216(3) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C00A C005 1.382(2) . ?
C00A C00E 1.406(3) . ?
C00A H00A 0.9500 . ?
C00B C005 1.495(2) 3_756 ?
C00B C005 1.495(2) . ?
C00C C008 1.385(3) . ?
C00C C009 1.398(3) . ?
C00C H00C 0.9500 . ?
C00D C00H 1.399(3) . ?
C00D C008 1.399(3) . ?
C00D C00K 1.498(3) . ?
C00E C00I 1.398(3) . ?
C00E C009 1.486(2) . ?
C00F C00K 1.354(3) . ?
C00F C006 1.496(3) . ?
C00F C00N 1.504(3) . ?
C00G C00S 1.383(3) . ?
C00G C006 1.395(3) . ?
C00G H00G 0.9500 . ?
C00H C004 1.392(3) . ?
C00H H00H 0.9500 . ?
C00I C00Q 1.403(3) . ?
C00I H00I 0.9500 . ?
C00J C00P 1.379(3) . ?
C00J C00N 1.405(3) . ?
C00J H00J 0.9500 . ?
C00K C00L 1.505(3) . ?
C00L C00T 1.394(3) . ?
C00L C00O 1.394(3) . ?
C00M C00N 1.391(3) . ?
C00M C00U 1.400(3) . ?
C00M H00M 0.9500 . ?
C00O C00W 1.388(3) . ?
C00O H00O 0.9500 . ?
C00P C00V 1.386(3) . ?
C00P H00P 0.9500 . ?
C00Q C007 1.380(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00Y 1.394(3) . ?
C00R C006 1.402(3) . ?
C00R H00R 0.9500 . ?
C00S C00X 1.383(3) . ?
C00S H00S 0.9500 . ?
C00T C010 1.387(3) . ?
C00T H00T 0.9500 . ?
C00U C00V 1.385(3) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W C00Z 1.385(3) . ?
C00W H00W 0.9500 . ?
C00X C00Y 1.372(4) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z C010 1.381(4) . ?
C00Z H00Z 0.9500 . ?
C004 C009 1.398(3) . ?
C004 H004 0.9500 . ?
C005 C007 1.400(3) . ?
C007 C007 1.494(3) 3_756 ?
C008 H008 0.9500 . ?
C010 H010 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
Cl1 C1 Cl2 112.03(16) . . ?
Cl1 C1 H1A 109.2 . . ?
Cl2 C1 H1A 109.2 . . ?
Cl1 C1 H1AB 109.2 . . ?
Cl2 C1 H1AB 109.2 . . ?
H1A C1 H1AB 107.9 . . ?
C005 C00A C00E 118.78(17) . . ?
C005 C00A H00A 120.6 . . ?
C00E C00A H00A 120.6 . . ?
O003 C00B C005 127.52(11) . 3_756 ?
O003 C00B C005 127.52(11) . . ?
C005 C00B C005 105.0(2) 3_756 . ?
C008 C00C C009 120.95(18) . . ?
C008 C00C H00C 119.5 . . ?
C009 C00C H00C 119.5 . . ?
C00H C00D C008 117.72(17) . . ?
C00H C00D C00K 123.40(17) . . ?
C008 C00D C00K 118.78(17) . . ?
C00I C00E C00A 118.65(16) . . ?
C00I C00E C009 121.61(16) . . ?
C00A C00E C009 119.75(17) . . ?
C00K C00F C006 123.07(17) . . ?
C00K C00F C00N 122.42(18) . . ?
C006 C00F C00N 114.50(16) . . ?
C00S C00G C006 121.09(19) . . ?
C00S C00G H00G 119.5 . . ?
C006 C00G H00G 119.5 . . ?
C004 C00H C00D 120.93(18) . . ?
C004 C00H H00H 119.5 . . ?
C00D C00H H00H 119.5 . . ?
C00E C00I C00Q 122.14(18) . . ?
C00E C00I H00I 118.9 . . ?
C00Q C00I H00I 118.9 . . ?
C00P C00J C00N 121.1(2) . . ?
C00P C00J H00J 119.5 . . ?
C00N C00J H00J 119.5 . . ?
C00F C00K C00D 123.68(18) . . ?
C00F C00K C00L 123.52(17) . . ?
C00D C00K C00L 112.79(16) . . ?
C00T C00L C00O 118.48(19) . . ?
C00T C00L C00K 121.87(18) . . ?
C00O C00L C00K 119.31(17) . . ?
C00N C00M C00U 120.61(19) . . ?
C00N C00M H00M 119.7 . . ?
C00U C00M H00M 119.7 . . ?
C00M C00N C00J 118.26(18) . . ?
C00M C00N C00F 122.38(18) . . ?
C00J C00N C00F 119.26(19) . . ?
C00W C00O C00L 120.9(2) . . ?
C00W C00O H00O 119.6 . . ?
C00L C00O H00O 119.6 . . ?
C00J C00P C00V 120.15(19) . . ?
C00J C00P H00P 119.9 . . ?
C00V C00P H00P 119.9 . . ?
C007 C00Q C00I 118.55(18) . . ?
C007 C00Q H00Q 120.7 . . ?
C00I C00Q H00Q 120.7 . . ?
C00Y C00R C006 120.4(2) . . ?
C00Y C00R H00R 119.8 . . ?
C006 C00R H00R 119.8 . . ?
C00G C00S C00X 120.1(2) . . ?
C00G C00S H00S 120.0 . . ?
C00X C00S H00S 120.0 . . ?
C010 C00T C00L 120.5(2) . . ?
C010 C00T H00T 119.8 . . ?
C00L C00T H00T 119.8 . . ?
C00V C00U C00M 120.0(2) . . ?
C00V C00U H00U 120.0 . . ?
C00M C00U H00U 120.0 . . ?
C00U C00V C00P 119.91(19) . . ?
C00U C00V H00V 120.0 . . ?
C00P C00V H00V 120.0 . . ?
C00Z C00W C00O 119.9(2) . . ?
C00Z C00W H00W 120.0 . . ?
C00O C00W H00W 120.0 . . ?
C00Y C00X C00S 120.0(2) . . ?
C00Y C00X H00X 120.0 . . ?
C00S C00X H00X 120.0 . . ?
C00X C00Y C00R 120.4(2) . . ?
C00X C00Y H00Y 119.8 . . ?
C00R C00Y H00Y 119.8 . . ?
C010 C00Z C00W 119.8(2) . . ?
C010 C00Z H00Z 120.1 . . ?
C00W C00Z H00Z 120.1 . . ?
C00H C004 C009 121.06(18) . . ?
C00H C004 H004 119.5 . . ?
C009 C004 H004 119.5 . . ?
C00A C005 C007 122.24(17) . . ?
C00A C005 C00B 128.50(18) . . ?
C007 C005 C00B 109.25(16) . . ?
C00G C006 C00R 118.05(19) . . ?
C00G C006 C00F 123.02(17) . . ?
C00R C006 C00F 118.90(19) . . ?
C00Q C007 C005 119.59(16) . . ?
C00Q C007 C007 132.14(11) . 3_756 ?
C005 C007 C007 108.27(10) . 3_756 ?
C00C C008 C00D 121.37(18) . . ?
C00C C008 H008 119.3 . . ?
C00D C008 H008 119.3 . . ?
C00C C009 C004 117.93(17) . . ?
C00C C009 C00E 120.40(17) . . ?
C004 C009 C00E 121.67(17) . . ?
C00Z C010 C00T 120.4(2) . . ?
C00Z C010 H010 119.8 . . ?
C00T C010 H010 119.8 . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_20200707bL_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2120191'
loop_
_audit_author_name
_audit_author_address
'Maosen Yuan'
;Northwest Agriculture and Forest University
China
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H46 Cl2 O'
_chemical_formula_weight         925.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1631(15)
_cell_length_b                   12.8711(18)
_cell_length_c                   19.294(3)
_cell_angle_alpha                99.281(4)
_cell_angle_beta                 99.038(4)
_cell_angle_gamma                94.645(4)
_cell_volume                     2445.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.007
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31677
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         54.976
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9188
_reflns_number_gt                8514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+0.7081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0094(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9188
_refine_ls_number_parameters     642
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O003 O 0.52795(9) 0.37591(7) 0.35361(5) 0.0358(2) Uani 1 1 d . . . . .
C004 C 0.58199(11) 0.35832(9) 0.58774(6) 0.0237(2) Uani 1 1 d . . . . .
C005 C 1.25750(12) 0.63689(9) 0.00877(6) 0.0244(2) Uani 1 1 d . . . . .
C006 C 1.14550(11) 0.80371(9) 0.10074(6) 0.0233(2) Uani 1 1 d . . . . .
C007 C 0.88526(12) 0.59945(9) 0.34731(6) 0.0245(2) Uani 1 1 d . . . . .
C008 C 0.72659(11) 0.50129(9) 0.39855(6) 0.0241(2) Uani 1 1 d . . . . .
C009 C 0.50881(11) 0.28483(9) 0.62412(6) 0.0231(2) Uani 1 1 d . . . . .
C00A C 1.22733(11) 0.51415(9) 0.09639(6) 0.0243(2) Uani 1 1 d . . . . .
C00B C 0.24167(12) -0.06272(9) 0.60176(6) 0.0249(2) Uani 1 1 d . . . . .
C00C C 0.30654(11) 0.05203(9) 0.72101(6) 0.0252(2) Uani 1 1 d . . . . .
C00D C 0.91358(12) 0.60901(9) 0.47700(6) 0.0270(3) Uani 1 1 d . . . . .
H00D H 0.962270 0.636954 0.523351 0.032 Uiso 1 1 calc R U . . .
C00E C 0.30809(11) 0.17452(9) 0.63111(6) 0.0248(2) Uani 1 1 d . . . . .
H00E H 0.216072 0.150953 0.613582 0.030 Uiso 1 1 calc R U . . .
C00F C 1.14294(11) 0.69191(9) 0.11272(6) 0.0233(2) Uani 1 1 d . . . . .
C00G C 1.07930(11) 0.74431(9) 0.23283(6) 0.0246(2) Uani 1 1 d . . . . .
H00G H 1.129003 0.811333 0.236569 0.030 Uiso 1 1 calc R U . . .
C00H C 0.37343(11) 0.24776(9) 0.59929(6) 0.0242(2) Uani 1 1 d . . . . .
H00H H 0.325815 0.273171 0.560131 0.029 Uiso 1 1 calc R U . . .
C00I C 0.95595(12) 0.63727(9) 0.41653(6) 0.0263(2) Uani 1 1 d . . . . .
H00I H 1.035811 0.683959 0.422474 0.032 Uiso 1 1 calc R U . . .
C00J C 1.02716(12) 0.85236(10) 0.09433(6) 0.0272(3) Uani 1 1 d . . . . .
H00J H 0.945437 0.814078 0.098129 0.033 Uiso 1 1 calc R U . . .
C00K C 0.54746(11) 0.35364(9) 0.51379(6) 0.0243(2) Uani 1 1 d . . . . .
H00K H 0.473055 0.307018 0.487029 0.029 Uiso 1 1 calc R U . . .
C00L C 0.15192(11) -0.11686(9) 0.70563(6) 0.0257(2) Uani 1 1 d . . . . .
C00M C 1.26579(12) 0.86261(9) 0.09802(6) 0.0265(2) Uani 1 1 d . . . . .
H00M H 1.347586 0.831531 0.103775 0.032 Uiso 1 1 calc R U . . .
C00N C 0.61117(12) 0.42436(9) 0.40306(6) 0.0256(2) Uani 1 1 d . . . . .
C00O C 0.23734(11) -0.03670(9) 0.67962(6) 0.0252(2) Uani 1 1 d . . . . .
C00P C 0.79836(11) 0.53895(9) 0.46754(6) 0.0239(2) Uani 1 1 d . . . . .
C00Q C 0.94085(11) 0.62635(9) 0.28492(6) 0.0242(2) Uani 1 1 d . . . . .
C00R C 0.98844(12) 0.57413(9) 0.16558(6) 0.0259(2) Uani 1 1 d . . . . .
H00R H 0.976151 0.523058 0.123015 0.031 Uiso 1 1 calc R U . . .
C00S C 1.18706(12) 0.68652(10) -0.04241(6) 0.0285(3) Uani 1 1 d . . . . .
H00S H 1.101500 0.707634 -0.036481 0.034 Uiso 1 1 calc R U . . .
C00T C 0.57447(12) 0.24739(9) 0.68303(6) 0.0253(2) Uani 1 1 d . . . . .
H00T H 0.665805 0.272373 0.701444 0.030 Uiso 1 1 calc R U . . .
C00U C 1.20411(11) 0.61850(9) 0.07428(6) 0.0236(2) Uani 1 1 d . . . . .
C00V C 0.69050(12) 0.43024(9) 0.62556(6) 0.0273(3) Uani 1 1 d . . . . .
H00V H 0.713162 0.434643 0.675709 0.033 Uiso 1 1 calc R U . . .
C00W C 1.07039(11) 0.66888(9) 0.17100(6) 0.0231(2) Uani 1 1 d . . . . .
C00X C 1.17902(12) 0.41883(9) 0.05058(7) 0.0277(3) Uani 1 1 d . . . . .
H00X H 1.131306 0.419562 0.004217 0.033 Uiso 1 1 calc R U . . .
C00Y C 1.01711(12) 0.72332(9) 0.28883(6) 0.0258(2) Uani 1 1 d . . . . .
H00Y H 1.026400 0.775650 0.330587 0.031 Uiso 1 1 calc R U . . .
C00Z C 0.76644(12) 0.53122(9) 0.33871(6) 0.0247(2) Uani 1 1 d . . . . .
H00Z H 0.714578 0.506187 0.292714 0.030 Uiso 1 1 calc R U . . .
C010 C 0.32382(11) 0.07544(10) 0.80062(6) 0.0266(3) Uani 1 1 d . . . . .
C011 C 0.92486(12) 0.55346(9) 0.22122(6) 0.0266(3) Uani 1 1 d . . . . .
H011 H 0.869441 0.488630 0.216001 0.032 Uiso 1 1 calc R U . . .
C012 C 1.20014(13) 0.32292(10) 0.07221(7) 0.0312(3) Uani 1 1 d . . . . .
H012 H 1.164817 0.258498 0.040960 0.037 Uiso 1 1 calc R U . . .
C013 C 0.12254(12) -0.08193(10) 0.55215(7) 0.0293(3) Uani 1 1 d . . . . .
H013 H 0.038932 -0.079780 0.568208 0.035 Uiso 1 1 calc R U . . .
C014 C 1.30154(12) 0.51051(10) 0.16338(6) 0.0285(3) Uani 1 1 d . . . . .
H014 H 1.336979 0.574748 0.194814 0.034 Uiso 1 1 calc R U . . .
C015 C 0.37488(11) 0.13462(9) 0.68849(6) 0.0237(2) Uani 1 1 d . . . . .
C016 C 0.62330(11) 0.41786(9) 0.48050(6) 0.0240(2) Uani 1 1 d . . . . .
C017 C 0.73351(11) 0.48765(9) 0.51871(6) 0.0241(2) Uani 1 1 d . . . . .
C018 C 0.76622(12) 0.49552(9) 0.59187(6) 0.0278(3) Uani 1 1 d . . . . .
H018 H 0.838611 0.544271 0.618594 0.033 Uiso 1 1 calc R U . . .
C019 C 1.27239(13) 0.32027(10) 0.13909(7) 0.0313(3) Uani 1 1 d . . . . .
H019 H 1.286336 0.254352 0.153630 0.038 Uiso 1 1 calc R U . . .
C01A C 1.32414(13) 0.41442(10) 0.18457(7) 0.0315(3) Uani 1 1 d . . . . .
H01A H 1.374937 0.413181 0.230126 0.038 Uiso 1 1 calc R U . . .
C01B C 0.15533(13) -0.22456(10) 0.68044(7) 0.0302(3) Uani 1 1 d . . . . .
H01B H 0.214235 -0.245510 0.648378 0.036 Uiso 1 1 calc R U . . .
C01C C 0.36279(12) -0.07029(9) 0.57677(7) 0.0290(3) Uani 1 1 d . . . . .
H01C H 0.444718 -0.057713 0.609732 0.035 Uiso 1 1 calc R U . . .
C01D C 1.02762(14) 0.95569(10) 0.08249(7) 0.0327(3) Uani 1 1 d . . . . .
H01D H 0.946356 0.987551 0.077225 0.039 Uiso 1 1 calc R U . . .
C01E C 0.06331(12) -0.08846(10) 0.75205(7) 0.0292(3) Uani 1 1 d . . . . .
H01E H 0.057680 -0.015785 0.769201 0.035 Uiso 1 1 calc R U . . .
C01F C 0.50865(12) 0.17452(9) 0.71498(6) 0.0263(2) Uani 1 1 d . . . . .
H01F H 0.555026 0.151349 0.755437 0.032 Uiso 1 1 calc R U . . .
C01G C 1.26568(14) 0.96631(10) 0.08692(7) 0.0322(3) Uani 1 1 d . . . . .
H01G H 1.347659 1.006074 0.085180 0.039 Uiso 1 1 calc R U . . .
C01H C 0.31580(13) 0.17793(10) 0.83512(7) 0.0314(3) Uani 1 1 d . . . . .
H01H H 0.295932 0.231651 0.807838 0.038 Uiso 1 1 calc R U . . .
C01I C -0.01153(13) -0.27217(10) 0.74821(7) 0.0336(3) Uani 1 1 d . . . . .
H01I H -0.066544 -0.324697 0.763019 0.040 Uiso 1 1 calc R U . . .
C01J C 1.38098(13) 0.60373(10) -0.00270(7) 0.0307(3) Uani 1 1 d . . . . .
H01J H 1.429602 0.568169 0.030775 0.037 Uiso 1 1 calc R U . . .
C01K C 0.36487(13) -0.09595(10) 0.50441(7) 0.0336(3) Uani 1 1 d . . . . .
H01K H 0.447838 -0.102630 0.488178 0.040 Uiso 1 1 calc R U . . .
C01L C 0.07434(13) -0.30121(10) 0.70143(7) 0.0330(3) Uani 1 1 d . . . . .
H01L H 0.077844 -0.373988 0.683597 0.040 Uiso 1 1 calc R U . . .
C01M C 0.12542(14) -0.10409(10) 0.47968(7) 0.0351(3) Uani 1 1 d . . . . .
H01M H 0.044093 -0.113955 0.446349 0.042 Uiso 1 1 calc R U . . .
C01N C 1.36357(14) 0.67289(11) -0.11198(7) 0.0362(3) Uani 1 1 d . . . . .
H01N H 1.399773 0.685422 -0.152751 0.043 Uiso 1 1 calc R U . . .
C01O C 0.33670(13) 0.20224(11) 0.90928(7) 0.0370(3) Uani 1 1 d . . . . .
H01O H 0.331667 0.272471 0.932329 0.044 Uiso 1 1 calc R U . . .
C01P C 1.24013(14) 0.70544(11) -0.10178(7) 0.0341(3) Uani 1 1 d . . . . .
H01P H 1.191838 0.740771 -0.135507 0.041 Uiso 1 1 calc R U . . .
C01Q C 1.14731(15) 1.01245(10) 0.07837(7) 0.0350(3) Uani 1 1 d . . . . .
H01Q H 1.147946 1.083041 0.069665 0.042 Uiso 1 1 calc R U . . .
C01R C -0.01671(13) -0.16601(11) 0.77330(7) 0.0329(3) Uani 1 1 d . . . . .
H01R H -0.075711 -0.145807 0.805466 0.040 Uiso 1 1 calc R U . . .
C01S C 0.35353(12) -0.00197(11) 0.84207(7) 0.0314(3) Uani 1 1 d . . . . .
H01S H 0.361010 -0.071959 0.819437 0.038 Uiso 1 1 calc R U . . .
C01T C 0.36474(14) 0.12443(12) 0.94946(7) 0.0392(3) Uani 1 1 d . . . . .
H01T H 0.378846 0.141194 1.000035 0.047 Uiso 1 1 calc R U . . .
C01U C 0.24636(15) -0.11190(11) 0.45566(7) 0.0368(3) Uani 1 1 d . . . . .
H01U H 0.248006 -0.128108 0.406014 0.044 Uiso 1 1 calc R U . . .
C01V C 0.37224(13) 0.02230(12) 0.91599(7) 0.0378(3) Uani 1 1 d . . . . .
H01V H 0.390216 -0.031392 0.943564 0.045 Uiso 1 1 calc R U . . .
C01W C 1.43367(14) 0.62200(11) -0.06234(8) 0.0366(3) Uani 1 1 d . . . . .
H01W H 1.518200 0.599503 -0.069128 0.044 Uiso 1 1 calc R U . . .
C1 C 0.32144(18) 0.17845(13) 0.33422(9) 0.0516(4) Uani 1 1 d . U . . .
H1 H 0.253589 0.223417 0.316629 0.062 Uiso 1 1 calc R U . A 1
H01Y H 0.405287 0.225204 0.354879 0.062 Uiso 1 1 calc R U . A 1
Cl1 Cl 0.2657(3) 0.1199(3) 0.40159(19) 0.0703(6) Uani 0.483(11) 1 d . U P B 1
Cl2 Cl 0.3504(5) 0.0905(4) 0.26374(17) 0.0796(9) Uani 0.483(11) 1 d . U P B 1
Cl1' Cl 0.2427(5) 0.1552(6) 0.40435(13) 0.0886(12) Uani 0.517(11) 1 d . U P B 2
Cl2' Cl 0.3245(4) 0.0603(4) 0.2731(3) 0.0924(12) Uani 0.517(11) 1 d . U 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
O003 C00N 1.2181(15) . ?
C004 C00V 1.4034(17) . ?
C004 C00K 1.4049(16) . ?
C004 C009 1.4849(15) . ?
C005 C01J 1.3963(17) . ?
C005 C00S 1.3968(17) . ?
C005 C00U 1.4965(15) . ?
C006 C00J 1.3979(17) . ?
C006 C00M 1.3982(16) . ?
C006 C00F 1.4926(15) . ?
C007 C00I 1.4032(17) . ?
C007 C00Z 1.4055(16) . ?
C007 C00Q 1.4848(15) . ?
C008 C00Z 1.3823(16) . ?
C008 C00P 1.4029(17) . ?
C008 C00N 1.4952(15) . ?
C009 C00T 1.4000(17) . ?
C009 C00H 1.4011(16) . ?
C00A C00X 1.3942(17) . ?
C00A C014 1.4001(17) . ?
C00A C00U 1.4987(16) . ?
C00B C01C 1.3958(17) . ?
C00B C013 1.3980(17) . ?
C00B C00O 1.4939(16) . ?
C00C C00O 1.3549(17) . ?
C00C C015 1.4962(15) . ?
C00C C010 1.4962(16) . ?
C00D C00P 1.3880(16) . ?
C00D C00I 1.3958(16) . ?
C00D H00D 0.9500 . ?
C00E C00H 1.3856(16) . ?
C00E C015 1.3978(17) . ?
C00E H00E 0.9500 . ?
C00F C00U 1.3577(17) . ?
C00F C00W 1.4929(15) . ?
C00G C00Y 1.3860(16) . ?
C00G C00W 1.3972(17) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J C01D 1.3850(18) . ?
C00J H00J 0.9500 . ?
C00K C016 1.3834(16) . ?
C00K H00K 0.9500 . ?
C00L C01E 1.3956(17) . ?
C00L C01B 1.3981(17) . ?
C00L C00O 1.4930(16) . ?
C00M C01G 1.3855(17) . ?
C00M H00M 0.9500 . ?
C00N C016 1.4961(16) . ?
C00P C017 1.4797(15) . ?
C00Q C011 1.3991(17) . ?
C00Q C00Y 1.3995(16) . ?
C00R C011 1.3869(16) . ?
C00R C00W 1.3996(16) . ?
C00R H00R 0.9500 . ?
C00S C01P 1.3875(17) . ?
C00S H00S 0.9500 . ?
C00T C01F 1.3863(16) . ?
C00T H00T 0.9500 . ?
C00V C018 1.3963(16) . ?
C00V H00V 0.9500 . ?
C00X C012 1.3875(17) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C01H 1.3932(18) . ?
C010 C01S 1.3976(17) . ?
C011 H011 0.9500 . ?
C012 C019 1.3878(19) . ?
C012 H012 0.9500 . ?
C013 C01M 1.3866(19) . ?
C013 H013 0.9500 . ?
C014 C01A 1.3890(17) . ?
C014 H014 0.9500 . ?
C015 C01F 1.3990(17) . ?
C016 C017 1.4032(16) . ?
C017 C018 1.3837(17) . ?
C018 H018 0.9500 . ?
C019 C01A 1.3871(19) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B C01L 1.3844(17) . ?
C01B H01B 0.9500 . ?
C01C C01K 1.3858(18) . ?
C01C H01C 0.9500 . ?
C01D C01Q 1.3875(19) . ?
C01D H01D 0.9500 . ?
C01E C01R 1.3896(17) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G C01Q 1.383(2) . ?
C01G H01G 0.9500 . ?
C01H C01O 1.3928(19) . ?
C01H H01H 0.9500 . ?
C01I C01L 1.3812(19) . ?
C01I C01R 1.3822(19) . ?
C01I H01I 0.9500 . ?
C01J C01W 1.3880(18) . ?
C01J H01J 0.9500 . ?
C01K C01U 1.385(2) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M C01U 1.385(2) . ?
C01M H01M 0.9500 . ?
C01N C01W 1.385(2) . ?
C01N C01P 1.387(2) . ?
C01N H01N 0.9500 . ?
C01O C01T 1.383(2) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S C01V 1.3890(19) . ?
C01S H01S 0.9500 . ?
C01T C01V 1.382(2) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C1 Cl2 1.703(4) . ?
C1 Cl1' 1.730(3) . ?
C1 Cl1 1.749(3) . ?
C1 Cl2' 1.774(4) . ?
C1 H1 0.9900 . ?
C1 H01Y 0.9900 . ?

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
C00V C004 C00K 118.63(10) . . ?
C00V C004 C009 121.00(10) . . ?
C00K C004 C009 120.31(10) . . ?
C01J C005 C00S 118.07(11) . . ?
C01J C005 C00U 119.97(11) . . ?
C00S C005 C00U 121.96(10) . . ?
C00J C006 C00M 118.85(11) . . ?
C00J C006 C00F 120.09(10) . . ?
C00M C006 C00F 121.03(10) . . ?
C00I C007 C00Z 118.59(10) . . ?
C00I C007 C00Q 119.90(10) . . ?
C00Z C007 C00Q 121.40(11) . . ?
C00Z C008 C00P 122.36(11) . . ?
C00Z C008 C00N 128.83(11) . . ?
C00P C008 C00N 108.75(10) . . ?
C00T C009 C00H 117.79(10) . . ?
C00T C009 C004 120.87(10) . . ?
C00H C009 C004 121.31(10) . . ?
C00X C00A C014 118.41(11) . . ?
C00X C00A C00U 121.23(11) . . ?
C014 C00A C00U 120.33(11) . . ?
C01C C00B C013 118.48(11) . . ?
C01C C00B C00O 121.48(11) . . ?
C013 C00B C00O 120.03(10) . . ?
C00O C00C C015 120.79(10) . . ?
C00O C00C C010 124.47(10) . . ?
C015 C00C C010 114.74(10) . . ?
C00P C00D C00I 118.17(11) . . ?
C00P C00D H00D 120.9 . . ?
C00I C00D H00D 120.9 . . ?
C00H C00E C015 121.30(11) . . ?
C00H C00E H00E 119.3 . . ?
C015 C00E H00E 119.3 . . ?
C00U C00F C006 122.21(10) . . ?
C00U C00F C00W 123.32(10) . . ?
C006 C00F C00W 114.46(10) . . ?
C00Y C00G C00W 121.33(10) . . ?
C00Y C00G H00G 119.3 . . ?
C00W C00G H00G 119.3 . . ?
C00E C00H C009 120.86(11) . . ?
C00E C00H H00H 119.6 . . ?
C009 C00H H00H 119.6 . . ?
C00D C00I C007 122.60(11) . . ?
C00D C00I H00I 118.7 . . ?
C007 C00I H00I 118.7 . . ?
C01D C00J C006 120.80(11) . . ?
C01D C00J H00J 119.6 . . ?
C006 C00J H00J 119.6 . . ?
C016 C00K C004 119.09(11) . . ?
C016 C00K H00K 120.5 . . ?
C004 C00K H00K 120.5 . . ?
C01E C00L C01B 118.14(11) . . ?
C01E C00L C00O 122.42(11) . . ?
C01B C00L C00O 119.38(10) . . ?
C01G C00M C006 119.98(11) . . ?
C01G C00M H00M 120.0 . . ?
C006 C00M H00M 120.0 . . ?
O003 C00N C008 126.82(11) . . ?
O003 C00N C016 128.04(11) . . ?
C008 C00N C016 105.12(10) . . ?
C00C C00O C00L 124.83(11) . . ?
C00C C00O C00B 121.44(10) . . ?
C00L C00O C00B 113.73(10) . . ?
C00D C00P C008 119.59(10) . . ?
C00D C00P C017 131.58(11) . . ?
C008 C00P C017 108.75(10) . . ?
C011 C00Q C00Y 117.50(10) . . ?
C011 C00Q C007 121.16(10) . . ?
C00Y C00Q C007 121.26(11) . . ?
C011 C00R C00W 121.19(11) . . ?
C011 C00R H00R 119.4 . . ?
C00W C00R H00R 119.4 . . ?
C01P C00S C005 121.00(11) . . ?
C01P C00S H00S 119.5 . . ?
C005 C00S H00S 119.5 . . ?
C01F C00T C009 121.21(11) . . ?
C01F C00T H00T 119.4 . . ?
C009 C00T H00T 119.4 . . ?
C00F C00U C005 122.88(10) . . ?
C00F C00U C00A 121.90(10) . . ?
C005 C00U C00A 115.18(10) . . ?
C018 C00V C004 122.12(11) . . ?
C018 C00V H00V 118.9 . . ?
C004 C00V H00V 118.9 . . ?
C00G C00W C00R 117.44(10) . . ?
C00G C00W C00F 120.23(10) . . ?
C00R C00W C00F 122.30(10) . . ?
C012 C00X C00A 120.47(12) . . ?
C012 C00X H00X 119.8 . . ?
C00A C00X H00X 119.8 . . ?
C00G C00Y C00Q 121.14(11) . . ?
C00G C00Y H00Y 119.4 . . ?
C00Q C00Y H00Y 119.4 . . ?
C008 C00Z C007 118.64(11) . . ?
C008 C00Z H00Z 120.7 . . ?
C007 C00Z H00Z 120.7 . . ?
C01H C010 C01S 118.54(11) . . ?
C01H C010 C00C 119.64(11) . . ?
C01S C010 C00C 121.77(11) . . ?
C00R C011 C00Q 121.19(11) . . ?
C00R C011 H011 119.4 . . ?
C00Q C011 H011 119.4 . . ?
C00X C012 C019 120.59(12) . . ?
C00X C012 H012 119.7 . . ?
C019 C012 H012 119.7 . . ?
C01M C013 C00B 120.53(12) . . ?
C01M C013 H013 119.7 . . ?
C00B C013 H013 119.7 . . ?
C01A C014 C00A 121.01(12) . . ?
C01A C014 H014 119.5 . . ?
C00A C014 H014 119.5 . . ?
C00E C015 C01F 117.84(10) . . ?
C00E C015 C00C 121.55(10) . . ?
C01F C015 C00C 120.62(10) . . ?
C00K C016 C017 121.69(11) . . ?
C00K C016 C00N 129.39(11) . . ?
C017 C016 C00N 108.88(10) . . ?
C018 C017 C016 119.88(10) . . ?
C018 C017 C00P 131.62(11) . . ?
C016 C017 C00P 108.46(10) . . ?
C017 C018 C00V 118.54(11) . . ?
C017 C018 H018 120.7 . . ?
C00V C018 H018 120.7 . . ?
C01A C019 C012 119.62(11) . . ?
C01A C019 H019 120.2 . . ?
C012 C019 H019 120.2 . . ?
C019 C01A C014 119.86(12) . . ?
C019 C01A H01A 120.1 . . ?
C014 C01A H01A 120.1 . . ?
C01L C01B C00L 121.13(11) . . ?
C01L C01B H01B 119.4 . . ?
C00L C01B H01B 119.4 . . ?
C01K C01C C00B 120.73(12) . . ?
C01K C01C H01C 119.6 . . ?
C00B C01C H01C 119.6 . . ?
C00J C01D C01Q 119.69(12) . . ?
C00J C01D H01D 120.2 . . ?
C01Q C01D H01D 120.2 . . ?
C01R C01E C00L 120.29(11) . . ?
C01R C01E H01E 119.9 . . ?
C00L C01E H01E 119.9 . . ?
C00T C01F C015 120.92(11) . . ?
C00T C01F H01F 119.5 . . ?
C015 C01F H01F 119.5 . . ?
C01Q C01G C00M 120.59(12) . . ?
C01Q C01G H01G 119.7 . . ?
C00M C01G H01G 119.7 . . ?
C01O C01H C010 120.51(12) . . ?
C01O C01H H01H 119.7 . . ?
C010 C01H H01H 119.7 . . ?
C01L C01I C01R 119.41(11) . . ?
C01L C01I H01I 120.3 . . ?
C01R C01I H01I 120.3 . . ?
C01W C01J C005 120.90(12) . . ?
C01W C01J H01J 119.5 . . ?
C005 C01J H01J 119.5 . . ?
C01U C01K C01C 120.22(12) . . ?
C01U C01K H01K 119.9 . . ?
C01C C01K H01K 119.9 . . ?
C01I C01L C01B 120.20(12) . . ?
C01I C01L H01L 119.9 . . ?
C01B C01L H01L 119.9 . . ?
C01U C01M C013 120.30(12) . . ?
C01U C01M H01M 119.8 . . ?
C013 C01M H01M 119.8 . . ?
C01W C01N C01P 119.56(12) . . ?
C01W C01N H01N 120.2 . . ?
C01P C01N H01N 120.2 . . ?
C01T C01O C01H 120.19(13) . . ?
C01T C01O H01O 119.9 . . ?
C01H C01O H01O 119.9 . . ?
C01N C01P C00S 120.14(12) . . ?
C01N C01P H01P 119.9 . . ?
C00S C01P H01P 119.9 . . ?
C01G C01Q C01D 120.03(11) . . ?
C01G C01Q H01Q 120.0 . . ?
C01D C01Q H01Q 120.0 . . ?
C01I C01R C01E 120.82(12) . . ?
C01I C01R H01R 119.6 . . ?
C01E C01R H01R 119.6 . . ?
C01V C01S C010 120.72(13) . . ?
C01V C01S H01S 119.6 . . ?
C010 C01S H01S 119.6 . . ?
C01V C01T C01O 119.95(12) . . ?
C01V C01T H01T 120.0 . . ?
C01O C01T H01T 120.0 . . ?
C01K C01U C01M 119.66(12) . . ?
C01K C01U H01U 120.2 . . ?
C01M C01U H01U 120.2 . . ?
C01T C01V C01S 120.08(13) . . ?
C01T C01V H01V 120.0 . . ?
C01S C01V H01V 120.0 . . ?
C01N C01W C01J 120.29(12) . . ?
C01N C01W H01W 119.9 . . ?
C01J C01W H01W 119.9 . . ?
Cl2 C1 Cl1 114.26(16) . . ?
Cl1' C1 Cl2' 111.87(17) . . ?
Cl2 C1 H1 108.7 . . ?
Cl1 C1 H1 108.7 . . ?
Cl2 C1 H01Y 108.7 . . ?
Cl1 C1 H01Y 108.7 . . ?
H1 C1 H01Y 107.6 . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_20200707kL_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2120192'
loop_
_audit_author_name
_audit_author_address
'Maosen Yuan'
;Northwest Agriculture and Forest University
China
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H44 O'
_chemical_formula_weight         841.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   29.085(3)
_cell_length_b                   9.7598(9)
_cell_length_c                   19.4264(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.500(4)
_cell_angle_gamma                90
_cell_volume                     5438.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36360
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         54.822
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10244
_reflns_number_gt                7394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1249P)²+2.0255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10244
_refine_ls_number_parameters     669
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C001 C 0.82377(7) 0.7618(2) 0.66457(10) 0.0358(4) Uani 1 1 d . . . . .
C00A C 0.16469(7) 0.6680(2) 0.58376(10) 0.0407(5) Uani 1 1 d . . . . .
H00A H 0.183613 0.588251 0.590798 0.049 Uiso 1 1 calc R U . . .
C00B C 0.20487(8) 0.6560(2) 0.89253(10) 0.0435(5) Uani 1 1 d . . . . .
H00B H 0.178629 0.596611 0.886908 0.052 Uiso 1 1 calc R U . . .
C00C C 0.76184(7) 0.6578(2) 0.72250(10) 0.0413(5) Uani 1 1 d . . . . .
H00C H 0.785882 0.612281 0.753091 0.050 Uiso 1 1 calc R U . . .
C00D C 0.26943(7) 0.7889(2) 0.66105(10) 0.0429(5) Uani 1 1 d . . . . .
H00D H 0.253240 0.859918 0.633675 0.051 Uiso 1 1 calc R U . . .
C00E C 0.11099(7) 0.9028(2) 0.56146(10) 0.0429(5) Uani 1 1 d . . . . .
H00E H 0.093012 0.984229 0.553577 0.052 Uiso 1 1 calc R U . . .
C00F C 0.19557(6) 0.7351(2) 0.70674(10) 0.0354(4) Uani 1 1 d . . . . .
C00G C 0.24547(7) 0.7061(2) 0.70218(10) 0.0371(5) Uani 1 1 d . . . . .
C00H C 0.73721(7) 0.8136(2) 0.62864(11) 0.0413(5) Uani 1 1 d . . . . .
H00H H 0.744141 0.875699 0.594115 0.050 Uiso 1 1 calc R U . . .
C00I C 0.17995(7) 0.7402(2) 0.76923(10) 0.0356(4) Uani 1 1 d . . . . .
C00J C 0.26972(7) 0.5976(2) 0.73813(11) 0.0413(5) Uani 1 1 d . . . . .
H00J H 0.253801 0.537130 0.764452 0.050 Uiso 1 1 calc R U . . .
C00K C 0.89418(7) 0.6703(2) 0.74285(10) 0.0404(5) Uani 1 1 d . . . . .
H00K H 0.899764 0.612801 0.705631 0.049 Uiso 1 1 calc R U . . .
C00L C 0.91199(7) 0.9082(2) 0.62832(10) 0.0424(5) Uani 1 1 d . . . . .
H00L H 0.896225 0.968643 0.654897 0.051 Uiso 1 1 calc R U . . .
C00M C 0.77969(8) 0.8041(3) 0.41465(11) 0.0491(6) Uani 1 1 d . . . . .
H00M H 0.779040 0.868502 0.377837 0.059 Uiso 1 1 calc R U . . .
C00N C 0.84963(7) 0.8449(2) 0.78796(10) 0.0432(5) Uani 1 1 d . . . . .
H00N H 0.824134 0.906990 0.782335 0.052 Uiso 1 1 calc R U . . .
C00O C 0.09465(7) 0.6810(2) 0.73158(11) 0.0438(5) Uani 1 1 d . . . . .
H00O H 0.102934 0.617981 0.698441 0.053 Uiso 1 1 calc R U . . .
C00P C 0.11602(8) 0.8415(2) 0.82454(11) 0.0436(5) Uani 1 1 d . . . . .
H00P H 0.139151 0.889401 0.855698 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.80811(7) 0.7369(2) 0.53372(10) 0.0372(5) Uani 1 1 d . . . . .
C00R C 0.78110(7) 0.6183(2) 0.52274(11) 0.0429(5) Uani 1 1 d . . . . .
H00R H 0.781541 0.553890 0.559497 0.051 Uiso 1 1 calc R U . . .
C00S C 0.67947(7) 0.7013(2) 0.68639(12) 0.0436(5) Uani 1 1 d . . . . .
C00T C 0.92308(8) 0.6614(3) 0.80657(11) 0.0485(6) Uani 1 1 d . . . . .
H00T H 0.947960 0.597159 0.813127 0.058 Uiso 1 1 calc R U . . .
C00U C 0.80775(7) 0.8279(2) 0.47836(10) 0.0427(5) Uani 1 1 d . . . . .
H00U H 0.826956 0.907170 0.484378 0.051 Uiso 1 1 calc R U . . .
C00V C 0.91248(7) 0.7087(3) 0.55679(10) 0.0455(5) Uani 1 1 d . . . . .
H00V H 0.896877 0.632386 0.533165 0.055 Uiso 1 1 calc R U . . .
C00W C 0.10974(8) 0.8069(3) 0.50831(11) 0.0471(6) Uani 1 1 d . . . . .
H00W H 0.090379 0.821410 0.464534 0.057 Uiso 1 1 calc R U . . .
C00X C 0.69116(7) 0.7919(2) 0.63630(12) 0.0456(5) Uani 1 1 d . . . . .
H00X H 0.667079 0.839742 0.606896 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.75350(8) 0.5938(3) 0.45820(11) 0.0505(6) Uani 1 1 d . . . . .
H00Y H 0.735202 0.512816 0.451074 0.061 Uiso 1 1 calc R U . . .
C00Z C 0.31636(7) 0.5764(3) 0.73618(12) 0.0480(5) Uani 1 1 d . . . . .
H00Z H 0.332036 0.501775 0.761223 0.058 Uiso 1 1 calc R U . . .
C002 C 0.85681(6) 0.7623(2) 0.73200(10) 0.0352(4) Uani 1 1 d . . . . .
C01A C 0.06921(8) 0.8596(3) 0.82927(12) 0.0514(6) Uani 1 1 d . . . . .
H01A H 0.060678 0.919920 0.863400 0.062 Uiso 1 1 calc R U . . .
C01B C 0.98156(8) 0.8470(3) 0.58425(12) 0.0581(7) Uani 1 1 d . . . . .
H01B H 1.013197 0.864490 0.580587 0.070 Uiso 1 1 calc R U . . .
C01C C 0.95800(7) 0.9341(3) 0.62189(12) 0.0539(6) Uani 1 1 d . . . . .
H01C H 0.973353 1.012594 0.643655 0.065 Uiso 1 1 calc R U . . .
C01E C 0.03519(8) 0.7908(3) 0.78501(14) 0.0564(7) Uani 1 1 d . . . . .
H01E H 0.003220 0.805582 0.787495 0.068 Uiso 1 1 calc R U . . .
C01F C 0.95901(8) 0.7338(3) 0.55176(12) 0.0560(7) Uani 1 1 d . . . . .
H01F H 0.975229 0.673139 0.525978 0.067 Uiso 1 1 calc R U . . .
C01J C 0.28064(10) 0.8308(3) 0.91146(13) 0.0652(7) Uani 1 1 d . . . . .
H01J H 0.306483 0.891672 0.917989 0.078 Uiso 1 1 calc R U . . .
C01L C 0.27294(10) 0.7462(3) 0.96511(12) 0.0617(7) Uani 1 1 d . . . . .
H01L H 0.293645 0.747981 1.008381 0.074 Uiso 1 1 calc R U . . .
C003 C 0.88869(6) 0.7946(2) 0.59622(9) 0.0363(5) Uani 1 1 d . . . . .
C004 C 0.21252(7) 0.7392(2) 0.83706(10) 0.0374(5) Uani 1 1 d . . . . .
C005 C 0.12949(7) 0.7538(2) 0.77444(10) 0.0379(5) Uani 1 1 d . . . . .
C006 C 0.16515(6) 0.7618(2) 0.63826(10) 0.0360(5) Uani 1 1 d . . . . .
C007 C 0.13832(7) 0.8801(2) 0.62592(10) 0.0390(5) Uani 1 1 d . . . . .
H007 H 0.138752 0.945959 0.662037 0.047 Uiso 1 1 calc R U . . .
C008 C 0.77350(6) 0.7451(2) 0.67109(10) 0.0364(5) Uani 1 1 d . . . . .
C009 C 0.83891(7) 0.7647(2) 0.60205(10) 0.0363(5) Uani 1 1 d . . . . .
C010 C 0.71576(7) 0.6366(2) 0.72959(11) 0.0441(5) Uani 1 1 d . . . . .
H010 H 0.708848 0.576317 0.764893 0.053 Uiso 1 1 calc R U . . .
C011 C 0.91588(8) 0.7455(3) 0.86063(11) 0.0510(6) Uani 1 1 d . . . . .
H011 H 0.936103 0.740476 0.904270 0.061 Uiso 1 1 calc R U . . .
C012 C 0.13693(8) 0.6900(3) 0.51961(11) 0.0470(5) Uani 1 1 d . . . . .
H012 H 0.136540 0.624748 0.483247 0.056 Uiso 1 1 calc R U . . .
C013 C 0.31646(7) 0.7686(3) 0.65973(11) 0.0497(6) Uani 1 1 d . . . . .
H013 H 0.332157 0.827472 0.632327 0.060 Uiso 1 1 calc R U . . .
C014 C 0.75272(8) 0.6875(3) 0.40439(11) 0.0510(6) Uani 1 1 d . . . . .
H014 H 0.733645 0.671331 0.360535 0.061 Uiso 1 1 calc R U . . .
C015 C 0.34106(7) 0.6636(3) 0.69773(12) 0.0517(6) Uani 1 1 d . . . . .
C016 C 0.25074(8) 0.8276(3) 0.84780(11) 0.0487(6) Uani 1 1 d . . . . .
H016 H 0.256402 0.886341 0.811110 0.058 Uiso 1 1 calc R U . . .
C017 C 0.04781(8) 0.6998(3) 0.73678(13) 0.0539(6) Uani 1 1 d . . . . .
H017 H 0.024464 0.649790 0.707082 0.065 Uiso 1 1 calc R U . . .
C018 C 0.87909(8) 0.8376(3) 0.85138(11) 0.0509(6) Uani 1 1 d . . . . .
H018 H 0.874125 0.895753 0.888679 0.061 Uiso 1 1 calc R U . . .
C019 C 0.23516(9) 0.6589(3) 0.95596(11) 0.0526(6) Uani 1 1 d . . . . .
H019 H 0.229807 0.600599 0.993004 0.063 Uiso 1 1 calc R U . . .
C1 C 0.39200(9) 0.6446(4) 0.70038(18) 0.0800(8) Uani 1 1 d . U . . .
C2 C 0.41868(8) 0.7172(4) 0.66335(16) 0.0732(8) Uani 1 1 d . U . . .
H2 H 0.404185 0.783380 0.630975 0.088 Uiso 1 1 calc R U . . .
C3 C 0.46619(8) 0.6996(3) 0.67047(14) 0.0635(6) Uani 1 1 d . U . . .
C4 C 0.54797(8) 0.7084(3) 0.66744(14) 0.0646(6) Uani 1 1 d . U . . .
C5 C 0.59281(8) 0.7369(4) 0.65784(15) 0.0750(8) Uani 1 1 d . U . . .
H5 H 0.597394 0.804388 0.624406 0.090 Uiso 1 1 calc R U . . .
C6 C 0.63041(8) 0.6738(3) 0.69342(16) 0.0667(7) Uani 1 1 d . U . . .
O1 O 0.49675(13) 0.9063(5) 0.6183(3) 0.1104(15) Uani 0.544(2) 1 d D U P A 1
C7 C 0.41156(17) 0.5046(7) 0.7105(4) 0.0864(13) Uani 0.544(2) 1 d D U P A 1
H7 H 0.391668 0.430229 0.717067 0.104 Uiso 0.544(2) 1 calc R U P A 1
C8 C 0.45863(17) 0.4808(7) 0.7106(3) 0.0844(12) Uani 0.544(2) 1 d D U P A 1
H8 H 0.471799 0.393516 0.723259 0.101 Uiso 0.544(2) 1 calc R U P A 1
C9 C 0.48568(15) 0.5839(6) 0.6922(3) 0.0698(10) Uani 0.544(2) 1 d D U P A 1
C10 C 0.53733(15) 0.5927(6) 0.6896(3) 0.0691(10) Uani 0.544(2) 1 d D U P A 1
C11 C 0.57237(16) 0.4982(6) 0.7086(3) 0.0754(11) Uani 0.544(2) 1 d D U P A 1
H11 H 0.565667 0.408902 0.723761 0.091 Uiso 0.544(2) 1 calc R U P A 1
C12 C 0.61790(15) 0.5377(6) 0.7049(3) 0.0679(11) Uani 0.544(2) 1 d D U P A 1
H12 H 0.641557 0.469631 0.710425 0.081 Uiso 0.544(2) 1 calc R U P A 1
C13 C 0.50258(16) 0.7969(7) 0.6471(3) 0.0684(11) Uani 0.544(2) 1 d D U P A 1
O1' O 0.49468(15) 0.7458(7) 0.5649(3) 0.1046(16) Uani 0.456(2) 1 d D U P A 2
C7' C 0.41774(19) 0.6247(9) 0.7766(4) 0.0861(14) Uani 0.456(2) 1 d D U P A 2
H7' H 0.400402 0.617184 0.813848 0.103 Uiso 0.456(2) 1 calc R U P A 2
C8' C 0.4659(2) 0.6181(9) 0.7900(4) 0.0884(15) Uani 0.456(2) 1 d D U P A 2
H8' H 0.481715 0.596638 0.835570 0.106 Uiso 0.456(2) 1 calc R U P A 2
C9' C 0.49077(18) 0.6427(8) 0.7369(4) 0.0725(11) Uani 0.456(2) 1 d D U P A 2
C10' C 0.54207(18) 0.6446(8) 0.7350(4) 0.0692(10) Uani 0.456(2) 1 d D U P A 2
C11' C 0.57934(19) 0.6200(8) 0.7871(4) 0.0771(13) Uani 0.456(2) 1 d D U P A 2
H11' H 0.574954 0.591493 0.832283 0.093 Uiso 0.456(2) 1 calc R U P A 2
C12' C 0.62384(18) 0.6388(7) 0.7706(3) 0.0696(12) Uani 0.456(2) 1 d D U P A 2
H12' H 0.650390 0.630387 0.806119 0.083 Uiso 0.456(2) 1 calc R U P A 2
C13' C 0.5026(2) 0.7128(10) 0.6251(4) 0.0731(11) Uani 0.456(2) 1 d D U P A 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
C001 C009 1.359(3) . ?
C001 C002 1.491(3) . ?
C001 C008 1.497(3) . ?
C00A C012 1.385(3) . ?
C00A C006 1.398(3) . ?
C00A H00A 0.9500 . ?
C00B C019 1.392(3) . ?
C00B C004 1.396(3) . ?
C00B H00B 0.9500 . ?
C00C C010 1.385(3) . ?
C00C C008 1.396(3) . ?
C00C H00C 0.9500 . ?
C00D C013 1.387(3) . ?
C00D C00G 1.400(3) . ?
C00D H00D 0.9500 . ?
C00E C007 1.386(3) . ?
C00E C00W 1.390(3) . ?
C00E H00E 0.9500 . ?
C00F C00I 1.365(3) . ?
C00F C006 1.494(3) . ?
C00F C00G 1.496(3) . ?
C00G C00J 1.394(3) . ?
C00H C00X 1.388(3) . ?
C00H C008 1.398(3) . ?
C00H H00H 0.9500 . ?
C00I C004 1.491(3) . ?
C00I C005 1.494(3) . ?
C00J C00Z 1.379(3) . ?
C00J H00J 0.9500 . ?
C00K C00T 1.379(3) . ?
C00K C002 1.399(3) . ?
C00K H00K 0.9500 . ?
C00L C01C 1.388(3) . ?
C00L C003 1.392(3) . ?
C00L H00L 0.9500 . ?
C00M C014 1.378(4) . ?
C00M C00U 1.385(3) . ?
C00M H00M 0.9500 . ?
C00N C018 1.381(3) . ?
C00N C002 1.396(3) . ?
C00N H00N 0.9500 . ?
C00O C005 1.395(3) . ?
C00O C017 1.395(3) . ?
C00O H00O 0.9500 . ?
C00P C01A 1.391(3) . ?
C00P C005 1.400(3) . ?
C00P H00P 0.9500 . ?
C00Q C00U 1.393(3) . ?
C00Q C00R 1.395(3) . ?
C00Q C009 1.499(3) . ?
C00R C00Y 1.393(3) . ?
C00R H00R 0.9500 . ?
C00S C010 1.387(3) . ?
C00S C00X 1.398(3) . ?
C00S C6 1.480(3) . ?
C00T C011 1.376(3) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C003 1.394(3) . ?
C00V C01F 1.394(3) . ?
C00V H00V 0.9500 . ?
C00W C012 1.384(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y C014 1.386(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C015 1.406(3) . ?
C00Z H00Z 0.9500 . ?
C01A C01E 1.374(4) . ?
C01A H01A 0.9500 . ?
C01B C01C 1.376(4) . ?
C01B C01F 1.382(4) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01E C017 1.384(4) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01J C01L 1.377(4) . ?
C01J C016 1.390(3) . ?
C01J H01J 0.9500 . ?
C01L C019 1.379(4) . ?
C01L H01L 0.9500 . ?
C003 C009 1.499(3) . ?
C004 C016 1.396(3) . ?
C006 C007 1.392(3) . ?
C007 H007 0.9500 . ?
C010 H010 0.9500 . ?
C011 C018 1.386(3) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 C015 1.390(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 C1 1.486(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C1 C2 1.344(4) . ?
C1 C7 1.480(7) . ?
C1 C7' 1.558(8) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C9 1.302(6) . ?
C3 C9' 1.477(7) . ?
C3 C13' 1.492(7) . ?
C3 C13 1.545(6) . ?
C4 C10 1.265(6) . ?
C4 C5 1.376(3) . ?
C4 C13' 1.435(7) . ?
C4 C10' 1.488(7) . ?
C4 C13 1.573(6) . ?
C5 C6 1.343(4) . ?
C5 H5 0.9500 . ?
C6 C12 1.405(6) . ?
C6 C12' 1.580(7) . ?
O1 C13 1.205(7) . ?
C7 C8 1.389(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.514(6) . ?
C10 C11 1.379(7) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O1' C13' 1.199(7) . ?
C7' C8' 1.384(7) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.375(8) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.499(7) . ?
C10' C11' 1.376(8) . ?
C11' C12' 1.395(7) . ?
C11' H11' 0.9500 . ?
C12' H12' 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
C009 C001 C002 121.88(17) . . ?
C009 C001 C008 122.90(17) . . ?
C002 C001 C008 115.00(16) . . ?
C012 C00A C006 120.7(2) . . ?
C012 C00A H00A 119.6 . . ?
C006 C00A H00A 119.6 . . ?
C019 C00B C004 120.9(2) . . ?
C019 C00B H00B 119.6 . . ?
C004 C00B H00B 119.6 . . ?
C010 C00C C008 121.03(19) . . ?
C010 C00C H00C 119.5 . . ?
C008 C00C H00C 119.5 . . ?
C013 C00D C00G 120.9(2) . . ?
C013 C00D H00D 119.6 . . ?
C00G C00D H00D 119.6 . . ?
C007 C00E C00W 120.3(2) . . ?
C007 C00E H00E 119.8 . . ?
C00W C00E H00E 119.8 . . ?
C00I C00F C006 123.39(17) . . ?
C00I C00F C00G 121.87(17) . . ?
C006 C00F C00G 114.71(16) . . ?
C00J C00G C00D 117.77(18) . . ?
C00J C00G C00F 121.97(18) . . ?
C00D C00G C00F 120.26(19) . . ?
C00X C00H C008 120.8(2) . . ?
C00X C00H H00H 119.6 . . ?
C008 C00H H00H 119.6 . . ?
C00F C00I C004 121.99(17) . . ?
C00F C00I C005 122.56(17) . . ?
C004 C00I C005 115.39(16) . . ?
C00Z C00J C00G 121.2(2) . . ?
C00Z C00J H00J 119.4 . . ?
C00G C00J H00J 119.4 . . ?
C00T C00K C002 121.3(2) . . ?
C00T C00K H00K 119.4 . . ?
C002 C00K H00K 119.4 . . ?
C01C C00L C003 120.7(2) . . ?
C01C C00L H00L 119.7 . . ?
C003 C00L H00L 119.7 . . ?
C014 C00M C00U 120.4(2) . . ?
C014 C00M H00M 119.8 . . ?
C00U C00M H00M 119.8 . . ?
C018 C00N C002 120.9(2) . . ?
C018 C00N H00N 119.5 . . ?
C002 C00N H00N 119.5 . . ?
C005 C00O C017 120.8(2) . . ?
C005 C00O H00O 119.6 . . ?
C017 C00O H00O 119.6 . . ?
C01A C00P C005 120.8(2) . . ?
C01A C00P H00P 119.6 . . ?
C005 C00P H00P 119.6 . . ?
C00U C00Q C00R 118.58(19) . . ?
C00U C00Q C009 119.70(19) . . ?
C00R C00Q C009 121.65(18) . . ?
C00Y C00R C00Q 120.4(2) . . ?
C00Y C00R H00R 119.8 . . ?
C00Q C00R H00R 119.8 . . ?
C010 C00S C00X 117.44(18) . . ?
C010 C00S C6 120.7(2) . . ?
C00X C00S C6 121.8(2) . . ?
C011 C00T C00K 120.0(2) . . ?
C011 C00T H00T 120.0 . . ?
C00K C00T H00T 120.0 . . ?
C00M C00U C00Q 120.7(2) . . ?
C00M C00U H00U 119.6 . . ?
C00Q C00U H00U 119.6 . . ?
C003 C00V C01F 120.5(2) . . ?
C003 C00V H00V 119.7 . . ?
C01F C00V H00V 119.7 . . ?
C012 C00W C00E 119.53(19) . . ?
C012 C00W H00W 120.2 . . ?
C00E C00W H00W 120.2 . . ?
C00H C00X C00S 121.4(2) . . ?
C00H C00X H00X 119.3 . . ?
C00S C00X H00X 119.3 . . ?
C014 C00Y C00R 120.0(2) . . ?
C014 C00Y H00Y 120.0 . . ?
C00R C00Y H00Y 120.0 . . ?
C00J C00Z C015 121.0(2) . . ?
C00J C00Z H00Z 119.5 . . ?
C015 C00Z H00Z 119.5 . . ?
C00N C002 C00K 117.74(18) . . ?
C00N C002 C001 121.91(18) . . ?
C00K C002 C001 120.13(18) . . ?
C01E C01A C00P 120.6(2) . . ?
C01E C01A H01A 119.7 . . ?
C00P C01A H01A 119.7 . . ?
C01C C01B C01F 119.7(2) . . ?
C01C C01B H01B 120.1 . . ?
C01F C01B H01B 120.1 . . ?
C01B C01C C00L 120.5(2) . . ?
C01B C01C H01C 119.7 . . ?
C00L C01C H01C 119.7 . . ?
C01A C01E C017 119.5(2) . . ?
C01A C01E H01E 120.2 . . ?
C017 C01E H01E 120.2 . . ?
C01B C01F C00V 120.1(2) . . ?
C01B C01F H01F 120.0 . . ?
C00V C01F H01F 120.0 . . ?
C01L C01J C016 120.3(2) . . ?
C01L C01J H01J 119.9 . . ?
C016 C01J H01J 119.9 . . ?
C01J C01L C019 119.9(2) . . ?
C01J C01L H01L 120.0 . . ?
C019 C01L H01L 120.0 . . ?
C00L C003 C00V 118.44(18) . . ?
C00L C003 C009 121.70(18) . . ?
C00V C003 C009 119.86(19) . . ?
C016 C004 C00B 117.96(19) . . ?
C016 C004 C00I 120.15(18) . . ?
C00B C004 C00I 121.82(19) . . ?
C00O C005 C00P 117.87(19) . . ?
C00O C005 C00I 122.65(18) . . ?
C00P C005 C00I 119.48(19) . . ?
C007 C006 C00A 118.53(19) . . ?
C007 C006 C00F 122.06(18) . . ?
C00A C006 C00F 119.36(19) . . ?
C00E C007 C006 120.6(2) . . ?
C00E C007 H007 119.7 . . ?
C006 C007 H007 119.7 . . ?
C00C C008 C00H 117.69(18) . . ?
C00C C008 C001 118.86(18) . . ?
C00H C008 C001 123.45(18) . . ?
C001 C009 C00Q 123.59(17) . . ?
C001 C009 C003 122.09(17) . . ?
C00Q C009 C003 114.31(16) . . ?
C00C C010 C00S 121.6(2) . . ?
C00C C010 H010 119.2 . . ?
C00S C010 H010 119.2 . . ?
C00T C011 C018 120.0(2) . . ?
C00T C011 H011 120.0 . . ?
C018 C011 H011 120.0 . . ?
C00W C012 C00A 120.2(2) . . ?
C00W C012 H012 119.9 . . ?
C00A C012 H012 119.9 . . ?
C00D C013 C015 121.2(2) . . ?
C00D C013 H013 119.4 . . ?
C015 C013 H013 119.4 . . ?
C00M C014 C00Y 119.8(2) . . ?
C00M C014 H014 120.1 . . ?
C00Y C014 H014 120.1 . . ?
C013 C015 C00Z 117.7(2) . . ?
C013 C015 C1 122.3(2) . . ?
C00Z C015 C1 120.0(2) . . ?
C01J C016 C004 120.9(2) . . ?
C01J C016 H016 119.6 . . ?
C004 C016 H016 119.6 . . ?
C01E C017 C00O 120.3(2) . . ?
C01E C017 H017 119.8 . . ?
C00O C017 H017 119.8 . . ?
C00N C018 C011 120.1(2) . . ?
C00N C018 H018 120.0 . . ?
C011 C018 H018 120.0 . . ?
C01L C019 C00B 120.1(2) . . ?
C01L C019 H019 120.0 . . ?
C00B C019 H019 120.0 . . ?
C2 C1 C7 108.4(3) . . ?
C2 C1 C015 125.2(3) . . ?
C7 C1 C015 118.6(3) . . ?
C2 C1 C7' 110.2(3) . . ?
C015 C1 C7' 111.6(3) . . ?
C1 C2 C3 122.6(3) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C9 C3 C2 121.1(3) . . ?
C2 C3 C9' 117.9(3) . . ?
C2 C3 C13' 136.8(4) . . ?
C9' C3 C13' 105.1(4) . . ?
C9 C3 C13 110.2(3) . . ?
C2 C3 C13 128.2(3) . . ?
C10 C4 C5 121.1(3) . . ?
C5 C4 C13' 135.9(4) . . ?
C5 C4 C10' 117.0(3) . . ?
C13' C4 C10' 106.8(4) . . ?
C10 C4 C13 109.5(3) . . ?
C5 C4 C13 129.1(3) . . ?
C6 C5 C4 123.2(3) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C12 107.8(3) . . ?
C5 C6 C00S 125.8(3) . . ?
C12 C6 C00S 117.7(3) . . ?
C5 C6 C12' 111.9(3) . . ?
C00S C6 C12' 113.3(3) . . ?
C8 C7 C1 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C1 C7 H7 119.6 . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C3 C9 C8 119.1(4) . . ?
C3 C9 C10 108.7(4) . . ?
C8 C9 C10 132.1(5) . . ?
C4 C10 C11 118.5(4) . . ?
C4 C10 C9 111.2(4) . . ?
C11 C10 C9 130.3(5) . . ?
C10 C11 C12 117.9(5) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C11 C12 C6 122.9(4) . . ?
C11 C12 H12 118.5 . . ?
C6 C12 H12 118.5 . . ?
O1 C13 C3 129.1(4) . . ?
O1 C13 C4 130.7(4) . . ?
C3 C13 C4 100.1(4) . . ?
C8' C7' C1 119.8(6) . . ?
C8' C7' H7' 120.1 . . ?
C1 C7' H7' 120.1 . . ?
C9' C8' C7' 119.5(6) . . ?
C9' C8' H8' 120.3 . . ?
C7' C8' H8' 120.3 . . ?
C8' C9' C3 118.9(5) . . ?
C8' C9' C10' 132.0(6) . . ?
C3 C9' C10' 108.3(4) . . ?
C11' C10' C4 122.0(5) . . ?
C11' C10' C9' 130.2(6) . . ?
C4 C10' C9' 106.7(4) . . ?
C10' C11' C12' 117.2(6) . . ?
C10' C11' H11' 121.4 . . ?
C12' C11' H11' 121.4 . . ?
C11' C12' C6 120.5(5) . . ?
C11' C12' H12' 119.8 . . ?
C6 C12' H12' 119.8 . . ?
O1' C13' C4 125.4(6) . . ?
O1' C13' C3 123.9(5) . . ?
C4 C13' C3 109.5(5) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.050



