# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_cu_2019112001_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2bt8wb
_database_code_depnum_ccdc_archive 'CCDC 2169252'
loop_
_audit_author_name
_audit_author_address
'Jingyong Sun'
;Institute of Materia Medica Shandong Academy of Medical Sciences
China
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H46 O4'
_chemical_formula_weight         470.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.4419(7)
_cell_length_b                   11.3693(11)
_cell_length_c                   14.9985(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.505(7)
_cell_angle_gamma                90
_cell_volume                     1266.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(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    1.234
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.623
_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      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9188
_diffrn_reflns_av_unetI/netI     0.2270
_diffrn_reflns_av_R_equivalents  0.1985
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.884
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             4042
_reflns_number_gt                2373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.836
_reflns_Friedel_fraction_full    0.836

_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1545P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 564 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4042
_refine_ls_number_parameters     315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.1099
_refine_ls_wR_factor_ref         0.3047
_refine_ls_wR_factor_gt          0.2523
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          1.875
_refine_ls_shift/su_mean         0.158

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 0.0853(9) 0.7733(7) 0.8906(6) 0.0214(18) Uani 1 1 d . . . . .
H001 H 0.1077 0.8439 0.8898 0.032 Uiso 1 1 calc R U . . .
O002 O -0.0310(9) 0.5029(7) 0.1556(5) 0.0190(18) Uani 1 1 d . . . . .
O003 O 0.3473(10) 0.7634(7) 0.8220(6) 0.026(2) Uani 1 1 d . . . . .
O004 O 0.3414(10) 0.3623(7) 0.2532(6) 0.025(2) Uani 1 1 d . . . . .
H004 H 0.4111 0.3200 0.2275 0.038 Uiso 1 1 calc R U . . .
C005 C 0.2090(12) 0.5611(10) 0.3660(8) 0.017(2) Uani 1 1 d . . . . .
H005 H 0.1891 0.4796 0.3842 0.021 Uiso 1 1 calc R U . . .
C006 C 0.3594(11) 0.5662(9) 0.5183(7) 0.012(2) Uani 1 1 d . . . . .
H006 H 0.3453 0.4805 0.5183 0.015 Uiso 1 1 calc R U . . .
C007 C 0.4988(13) 0.5628(11) 0.6745(8) 0.021(3) Uani 1 1 d . . . . .
H007 H 0.6003 0.5579 0.7137 0.026 Uiso 1 1 calc R U . . .
C008 C 0.0497(12) 0.6291(10) 0.3979(7) 0.016(2) Uani 1 1 d . . . . .
H00A H -0.0576 0.6111 0.3603 0.019 Uiso 1 1 calc R U . . .
H00B H 0.0724 0.7129 0.3943 0.019 Uiso 1 1 calc R U . . .
C009 C 0.1643(11) 0.5441(9) 0.6519(7) 0.014(2) Uani 1 1 d . . . . .
C00A C 0.3785(13) 0.4834(10) 0.2340(8) 0.018(2) Uani 1 1 d . . . . .
H00C H 0.3910 0.4928 0.1697 0.021 Uiso 1 1 calc R U . . .
C00B C 0.3857(12) 0.5989(10) 0.4181(7) 0.015(2) Uani 1 1 d . . . . .
C00C C 0.3399(13) 0.5197(10) 0.8096(8) 0.020(2) Uani 1 1 d . . . . .
H00D H 0.4507 0.5543 0.8369 0.023 Uiso 1 1 calc R U . . .
C00D C 0.0138(12) 0.6009(10) 0.7041(7) 0.016(2) Uani 1 1 d . . . . .
H00E H 0.0320 0.6854 0.7056 0.019 Uiso 1 1 calc R U . . .
H00F H -0.1013 0.5859 0.6722 0.019 Uiso 1 1 calc R U . . .
C00E C 0.0510(14) 0.4882(10) 0.2280(8) 0.020(3) Uani 1 1 d . . . . .
H00G H 0.0086 0.4303 0.2651 0.024 Uiso 1 1 calc R U . . .
C00F C 0.2158(13) 0.5566(10) 0.2621(7) 0.018(2) Uani 1 1 d . . . . .
C00G C 0.3404(13) 0.5450(9) 0.7090(7) 0.015(2) Uani 1 1 d . . . . .
C00H C 0.3592(14) 0.3591(10) 0.9316(8) 0.019(2) Uani 1 1 d . . . . .
C00I C 0.2175(13) 0.7138(11) 0.8540(7) 0.020(3) Uani 1 1 d . . . . .
C00J C 0.2049(13) 0.7474(10) 0.5785(8) 0.018(2) Uani 1 1 d . . . . .
H00H H 0.2461 0.7853 0.5263 0.027 Uiso 1 1 calc R U . . .
H00I H 0.2889 0.7618 0.6284 0.027 Uiso 1 1 calc R U . . .
H00J H 0.0890 0.7781 0.5912 0.027 Uiso 1 1 calc R U . . .
C00K C 0.0213(13) 0.5939(10) 0.4956(7) 0.016(2) Uani 1 1 d . . . . .
H00K H -0.0122 0.5115 0.4970 0.020 Uiso 1 1 calc R U . . .
H00L H -0.0784 0.6391 0.5164 0.020 Uiso 1 1 calc R U . . .
C00L C 0.1792(14) 0.5475(10) 0.9546(8) 0.021(2) Uani 1 1 d . . . . .
H00M H 0.2786 0.5859 0.9878 0.025 Uiso 1 1 calc R U . . .
H00N H 0.0683 0.5765 0.9773 0.025 Uiso 1 1 calc R U . . .
C00M C 0.5383(13) 0.5194(11) 0.3858(7) 0.020(3) Uani 1 1 d . . . . .
H00O H 0.6521 0.5444 0.4148 0.024 Uiso 1 1 calc R U . . .
H00P H 0.5168 0.4390 0.4039 0.024 Uiso 1 1 calc R U . . .
C00N C 0.1839(13) 0.5817(10) 0.8521(8) 0.019(2) Uani 1 1 d . . . . .
C00O C 0.4412(13) 0.7270(10) 0.4042(7) 0.019(2) Uani 1 1 d . . . . .
H00Q H 0.5098 0.7325 0.3522 0.028 Uiso 1 1 calc R U . . .
H00R H 0.5130 0.7537 0.4556 0.028 Uiso 1 1 calc R U . . .
H00S H 0.3354 0.7751 0.3961 0.028 Uiso 1 1 calc R U . . .
C00P C 0.1052(13) 0.4169(10) 0.6322(8) 0.018(2) Uani 1 1 d . . . . .
H00T H -0.0155 0.4166 0.6056 0.028 Uiso 1 1 calc R U . . .
H00U H 0.1093 0.3729 0.6869 0.028 Uiso 1 1 calc R U . . .
H00V H 0.1847 0.3818 0.5918 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.5298(12) 0.5895(11) 0.5805(8) 0.020(2) Uani 1 1 d . . . . .
H00W H 0.6280 0.5414 0.5615 0.024 Uiso 1 1 calc R U . . .
H00X H 0.5647 0.6713 0.5755 0.024 Uiso 1 1 calc R U . . .
C00R C 0.0062(13) 0.5556(11) 0.8005(7) 0.019(2) Uani 1 1 d . . . . .
H00Y H -0.0915 0.5939 0.8292 0.023 Uiso 1 1 calc R U . . .
H H -0.0161 0.4716 0.8000 0.023 Uiso 1 1 calc R U . . .
C00S C 0.2094(14) 0.6774(9) 0.2167(8) 0.017(2) Uani 1 1 d . . . . .
H00Z H 0.3222 0.7170 0.2287 0.025 Uiso 1 1 calc R U . . .
HA H 0.1142 0.7234 0.2395 0.025 Uiso 1 1 calc R U . . .
HB H 0.1876 0.6675 0.1534 0.025 Uiso 1 1 calc R U . . .
C00T C 0.5526(13) 0.5229(10) 0.2850(8) 0.022(3) Uani 1 1 d . . . . .
H00 H 0.6504 0.4721 0.2691 0.026 Uiso 1 1 calc R U . . .
HC H 0.5810 0.6024 0.2671 0.026 Uiso 1 1 calc R U . . .
C00U C 0.5348(15) 0.4024(12) 0.9766(9) 0.028(3) Uani 1 1 d . . . . .
H0AA H 0.6334 0.3600 0.9534 0.042 Uiso 1 1 calc R U . . .
HD H 0.5340 0.3897 1.0398 0.042 Uiso 1 1 calc R U . . .
HE H 0.5484 0.4848 0.9649 0.042 Uiso 1 1 calc R U . . .
C00V C 0.1917(14) 0.4160(10) 0.9706(8) 0.021(2) Uani 1 1 d . . . . .
H1AA H 0.0841 0.3788 0.9439 0.025 Uiso 1 1 calc R U . . .
HF H 0.1954 0.4013 1.0344 0.025 Uiso 1 1 calc R U . . .
C00W C 0.3461(17) 0.2242(10) 0.9438(8) 0.028(3) Uani 1 1 d . . . . .
H2AA H 0.2331 0.1967 0.9173 0.041 Uiso 1 1 calc R U . . .
HG H 0.3542 0.2055 1.0063 0.041 Uiso 1 1 calc R U . . .
HH H 0.4429 0.1866 0.9153 0.041 Uiso 1 1 calc R U . . .
C00X C 0.1898(13) 0.6134(10) 0.5616(8) 0.017(2) Uani 1 1 d . . . . .
C00Y C 0.3484(14) 0.3856(10) 0.8313(8) 0.019(3) Uani 1 1 d . . . . .
H3AA H 0.2423 0.3477 0.8037 0.023 Uiso 1 1 calc R U . . .
HI H 0.4529 0.3520 0.8052 0.023 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
O001 C00I 1.340(13) . ?
O001 H001 0.8200 . ?
O002 C00E 1.224(15) . ?
O003 C00I 1.240(13) . ?
O004 C00A 1.437(13) . ?
O004 H004 0.8200 . ?
C005 C008 1.517(13) . ?
C005 C00B 1.548(13) . ?
C005 C00F 1.564(16) . ?
C005 H005 0.9800 . ?
C006 C00Q 1.550(13) . ?
C006 C00X 1.551(13) . ?
C006 C00B 1.572(15) . ?
C006 H006 0.9800 . ?
C007 C00G 1.331(13) . ?
C007 C00Q 1.474(16) . ?
C007 H007 0.9300 . ?
C008 C00K 1.546(15) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C009 C00G 1.522(13) . ?
C009 C00P 1.534(15) . ?
C009 C00D 1.546(12) . ?
C009 C00X 1.588(15) . ?
C00A C00T 1.530(15) . ?
C00A C00F 1.548(14) . ?
C00A H00C 0.9800 . ?
C00B C00O 1.532(15) . ?
C00B C00M 1.552(13) . ?
C00C C00N 1.530(13) . ?
C00C C00G 1.536(16) . ?
C00C C00Y 1.560(16) . ?
C00C H00D 0.9800 . ?
C00D C00R 1.539(15) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00E C00F 1.515(15) . ?
C00E H00G 0.9300 . ?
C00F C00S 1.533(15) . ?
C00H C00U 1.516(16) . ?
C00H C00Y 1.532(16) . ?
C00H C00W 1.549(16) . ?
C00H C00V 1.551(14) . ?
C00I C00N 1.522(16) . ?
C00J C00X 1.547(16) . ?
C00J H00H 0.9600 . ?
C00J H00I 0.9600 . ?
C00J H00J 0.9600 . ?
C00K C00X 1.566(15) . ?
C00K H00K 0.9700 . ?
C00K H00L 0.9700 . ?
C00L C00V 1.515(16) . ?
C00L C00N 1.589(16) . ?
C00L H00M 0.9700 . ?
C00L H00N 0.9700 . ?
C00M C00T 1.523(15) . ?
C00M H00O 0.9700 . ?
C00M H00P 0.9700 . ?
C00N C00R 1.520(14) . ?
C00O H00Q 0.9600 . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00P H00T 0.9600 . ?
C00P H00U 0.9600 . ?
C00P H00V 0.9600 . ?
C00Q H00W 0.9700 . ?
C00Q H00X 0.9700 . ?
C00R H00Y 0.9700 . ?
C00R H 0.9700 . ?
C00S H00Z 0.9600 . ?
C00S HA 0.9600 . ?
C00S HB 0.9600 . ?
C00T H00 0.9700 . ?
C00T HC 0.9700 . ?
C00U H0AA 0.9600 . ?
C00U HD 0.9600 . ?
C00U HE 0.9600 . ?
C00V H1AA 0.9700 . ?
C00V HF 0.9700 . ?
C00W H2AA 0.9600 . ?
C00W HG 0.9600 . ?
C00W HH 0.9600 . ?
C00Y H3AA 0.9700 . ?
C00Y HI 0.9700 . ?

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
C00I O001 H001 109.5 . . ?
C00A O004 H004 109.5 . . ?
C008 C005 C00B 110.8(9) . . ?
C008 C005 C00F 113.9(9) . . ?
C00B C005 C00F 115.7(8) . . ?
C008 C005 H005 105.1 . . ?
C00B C005 H005 105.1 . . ?
C00F C005 H005 105.1 . . ?
C00Q C006 C00X 110.2(9) . . ?
C00Q C006 C00B 113.0(8) . . ?
C00X C006 C00B 118.1(8) . . ?
C00Q C006 H006 104.7 . . ?
C00X C006 H006 104.7 . . ?
C00B C006 H006 104.7 . . ?
C00G C007 C00Q 126.6(10) . . ?
C00G C007 H007 116.7 . . ?
C00Q C007 H007 116.7 . . ?
C005 C008 C00K 108.8(9) . . ?
C005 C008 H00A 109.9 . . ?
C00K C008 H00A 109.9 . . ?
C005 C008 H00B 109.9 . . ?
C00K C008 H00B 109.9 . . ?
H00A C008 H00B 108.3 . . ?
C00G C009 C00P 110.0(8) . . ?
C00G C009 C00D 109.7(8) . . ?
C00P C009 C00D 106.5(8) . . ?
C00G C009 C00X 109.4(8) . . ?
C00P C009 C00X 110.6(9) . . ?
C00D C009 C00X 110.6(8) . . ?
O004 C00A C00T 110.4(10) . . ?
O004 C00A C00F 107.3(8) . . ?
C00T C00A C00F 111.0(9) . . ?
O004 C00A H00C 109.4 . . ?
C00T C00A H00C 109.4 . . ?
C00F C00A H00C 109.4 . . ?
C00O C00B C005 115.0(9) . . ?
C00O C00B C00M 107.6(8) . . ?
C005 C00B C00M 107.2(8) . . ?
C00O C00B C006 113.9(9) . . ?
C005 C00B C006 105.4(8) . . ?
C00M C00B C006 107.3(9) . . ?
C00N C00C C00G 111.7(9) . . ?
C00N C00C C00Y 112.7(9) . . ?
C00G C00C C00Y 112.7(9) . . ?
C00N C00C H00D 106.4 . . ?
C00G C00C H00D 106.4 . . ?
C00Y C00C H00D 106.4 . . ?
C00R C00D C009 113.9(9) . . ?
C00R C00D H00E 108.8 . . ?
C009 C00D H00E 108.8 . . ?
C00R C00D H00F 108.8 . . ?
C009 C00D H00F 108.8 . . ?
H00E C00D H00F 107.7 . . ?
O002 C00E C00F 125.4(10) . . ?
O002 C00E H00G 117.3 . . ?
C00F C00E H00G 117.3 . . ?
C00E C00F C00S 107.9(9) . . ?
C00E C00F C00A 105.3(9) . . ?
C00S C00F C00A 111.4(8) . . ?
C00E C00F C005 106.2(8) . . ?
C00S C00F C005 114.3(9) . . ?
C00A C00F C005 111.3(9) . . ?
C007 C00G C009 122.3(10) . . ?
C007 C00G C00C 117.8(9) . . ?
C009 C00G C00C 119.8(9) . . ?
C00U C00H C00Y 111.4(9) . . ?
C00U C00H C00W 109.1(10) . . ?
C00Y C00H C00W 108.1(10) . . ?
C00U C00H C00V 112.8(10) . . ?
C00Y C00H C00V 107.0(9) . . ?
C00W C00H C00V 108.2(9) . . ?
O003 C00I O001 122.6(11) . . ?
O003 C00I C00N 124.9(10) . . ?
O001 C00I C00N 112.5(9) . . ?
C00X C00J H00H 109.5 . . ?
C00X C00J H00I 109.5 . . ?
H00H C00J H00I 109.5 . . ?
C00X C00J H00J 109.5 . . ?
H00H C00J H00J 109.5 . . ?
H00I C00J H00J 109.5 . . ?
C008 C00K C00X 114.4(8) . . ?
C008 C00K H00K 108.7 . . ?
C00X C00K H00K 108.7 . . ?
C008 C00K H00L 108.7 . . ?
C00X C00K H00L 108.7 . . ?
H00K C00K H00L 107.6 . . ?
C00V C00L C00N 112.9(10) . . ?
C00V C00L H00M 109.0 . . ?
C00N C00L H00M 109.0 . . ?
C00V C00L H00N 109.0 . . ?
C00N C00L H00N 109.0 . . ?
H00M C00L H00N 107.8 . . ?
C00T C00M C00B 113.0(9) . . ?
C00T C00M H00O 109.0 . . ?
C00B C00M H00O 109.0 . . ?
C00T C00M H00P 109.0 . . ?
C00B C00M H00P 109.0 . . ?
H00O C00M H00P 107.8 . . ?
C00R C00N C00I 109.8(9) . . ?
C00R C00N C00C 110.9(9) . . ?
C00I C00N C00C 109.5(8) . . ?
C00R C00N C00L 112.0(8) . . ?
C00I C00N C00L 103.7(9) . . ?
C00C C00N C00L 110.6(9) . . ?
C00B C00O H00Q 109.5 . . ?
C00B C00O H00R 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
C00B C00O H00S 109.5 . . ?
H00Q C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?
C009 C00P H00T 109.5 . . ?
C009 C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
C009 C00P H00V 109.5 . . ?
H00T C00P H00V 109.5 . . ?
H00U C00P H00V 109.5 . . ?
C007 C00Q C006 111.8(8) . . ?
C007 C00Q H00W 109.3 . . ?
C006 C00Q H00W 109.3 . . ?
C007 C00Q H00X 109.3 . . ?
C006 C00Q H00X 109.3 . . ?
H00W C00Q H00X 107.9 . . ?
C00N C00R C00D 109.4(9) . . ?
C00N C00R H00Y 109.8 . . ?
C00D C00R H00Y 109.8 . . ?
C00N C00R H 109.8 . . ?
C00D C00R H 109.8 . . ?
H00Y C00R H 108.2 . . ?
C00F C00S H00Z 109.5 . . ?
C00F C00S HA 109.5 . . ?
H00Z C00S HA 109.5 . . ?
C00F C00S HB 109.5 . . ?
H00Z C00S HB 109.5 . . ?
HA C00S HB 109.5 . . ?
C00M C00T C00A 112.4(8) . . ?
C00M C00T H00 109.1 . . ?
C00A C00T H00 109.1 . . ?
C00M C00T HC 109.1 . . ?
C00A C00T HC 109.1 . . ?
H00 C00T HC 107.9 . . ?
C00H C00U H0AA 109.5 . . ?
C00H C00U HD 109.5 . . ?
H0AA C00U HD 109.5 . . ?
C00H C00U HE 109.5 . . ?
H0AA C00U HE 109.5 . . ?
HD C00U HE 109.5 . . ?
C00L C00V C00H 113.3(9) . . ?
C00L C00V H1AA 108.9 . . ?
C00H C00V H1AA 108.9 . . ?
C00L C00V HF 108.9 . . ?
C00H C00V HF 108.9 . . ?
H1AA C00V HF 107.7 . . ?
C00H C00W H2AA 109.5 . . ?
C00H C00W HG 109.5 . . ?
H2AA C00W HG 109.5 . . ?
C00H C00W HH 109.5 . . ?
H2AA C00W HH 109.5 . . ?
HG C00W HH 109.5 . . ?
C00J C00X C006 110.9(8) . . ?
C00J C00X C00K 106.9(9) . . ?
C006 C00X C00K 109.1(9) . . ?
C00J C00X C009 111.2(9) . . ?
C006 C00X C009 109.2(8) . . ?
C00K C00X C009 109.6(8) . . ?
C00H C00Y C00C 113.3(9) . . ?
C00H C00Y H3AA 108.9 . . ?
C00C C00Y H3AA 108.9 . . ?
C00H C00Y HI 108.9 . . ?
C00C C00Y HI 108.9 . . ?
H3AA C00Y HI 107.7 . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.121

