# Electronic Supplementary Material (ESI) for Organic 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_20210519210101942_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2128813'
loop_
_audit_author_name
_audit_author_address
PangHu
;Chengdu university of TCM
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 N6 O5'
_chemical_formula_weight         694.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.4858(7)
_cell_length_b                   13.5152(8)
_cell_length_c                   20.4464(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3726.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2280
_cell_measurement_theta_min      3.92
_cell_measurement_theta_max      42.30

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.673
_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      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72588
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.921
_diffrn_reflns_theta_max         68.402
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6774
_reflns_number_gt                4682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.986

_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0883P)²+0.0385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6774
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_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
O001 O 0.3082(2) 0.15998(19) 0.66892(14) 0.0568(7) Uani 1 1 d . . . . .
H1 H 0.643(6) 0.375(5) 0.629(3) 0.14(3) Uiso 1 1 d . . . . .
O002 O 0.5440(3) 0.6306(2) 0.53985(16) 0.0685(9) Uani 1 1 d . . . . .
H2 H 0.527(4) 0.529(4) 0.628(3) 0.089(19) Uiso 1 1 d . . . . .
O003 O 0.5557(2) 0.3181(2) 0.52370(16) 0.0638(8) Uani 1 1 d . . . . .
O004 O 0.4335(3) 0.5233(3) 0.49400(18) 0.0747(10) Uani 1 1 d . . . . .
N005 N 0.3889(3) 0.2830(3) 0.53433(17) 0.0532(9) Uani 1 1 d . . . . .
N006 N 0.5963(3) 0.3520(3) 0.66693(19) 0.0543(9) Uani 1 1 d . . . . .
N007 N 0.3057(3) 0.3283(3) 0.56438(17) 0.0543(9) Uani 1 1 d . . . . .
N008 N 0.1973(3) 0.3156(3) 0.78687(18) 0.0575(9) Uani 1 1 d . . . . .
N009 N 0.1982(3) 0.2399(3) 0.74221(18) 0.0568(9) Uani 1 1 d . . . . .
N00A N 0.4933(3) 0.5010(3) 0.5959(2) 0.0561(9) Uani 1 1 d . . . . .
C00B C 0.4541(3) 0.3193(3) 0.72095(19) 0.0481(9) Uani 1 1 d . . . . .
C00C C 0.2889(3) 0.2328(3) 0.7144(2) 0.0524(10) Uani 1 1 d . . . . .
C00D C 0.5360(3) 0.2877(3) 0.7604(2) 0.0507(10) Uani 1 1 d . . . . .
C00E C 0.2884(3) 0.3553(3) 0.7848(2) 0.0511(10) Uani 1 1 d . . . . .
C00F C 0.3381(3) 0.3986(3) 0.6017(2) 0.0520(10) Uani 1 1 d . . . . .
C00G C 0.4935(3) 0.3575(3) 0.66434(19) 0.0501(10) Uani 1 1 d . . . . .
O00H O 0.3601(4) 0.0612(3) 0.7502(2) 0.1103(16) Uani 1 1 d . . . . .
C00I C 0.3492(3) 0.3054(3) 0.7381(2) 0.0487(9) Uani 1 1 d . . . . .
C00J C 0.4752(3) 0.3320(3) 0.5475(2) 0.0514(10) Uani 1 1 d . . . . .
C00K C 0.4490(3) 0.4037(3) 0.6038(2) 0.0492(9) Uani 1 1 d . . . . .
C00L C 0.3736(3) 0.1941(3) 0.4976(2) 0.0576(11) Uani 1 1 d . . . . .
C00M C 0.6230(3) 0.3080(3) 0.7255(2) 0.0534(10) Uani 1 1 d . . . . .
C00N C 0.3102(3) 0.4407(3) 0.8271(2) 0.0504(9) Uani 1 1 d . . . . .
C00O C 0.4857(4) 0.5506(3) 0.5383(2) 0.0593(11) Uani 1 1 d . . . . .
C00P C 0.2535(4) 0.4573(4) 0.8824(2) 0.0661(13) Uani 1 1 d . . . . .
H00P H 0.203180 0.413268 0.893332 0.079 Uiso 1 1 calc R U . . .
C00Q C 0.5430(4) 0.2422(3) 0.8219(2) 0.0603(11) Uani 1 1 d . . . . .
H00Q H 0.486656 0.228225 0.846429 0.072 Uiso 1 1 calc R U . . .
C00R C 0.6353(4) 0.2192(4) 0.8445(2) 0.0677(13) Uani 1 1 d . . . . .
H00R H 0.641390 0.189083 0.885261 0.081 Uiso 1 1 calc R U . . .
C00S C 0.1137(3) 0.1803(3) 0.7317(2) 0.0611(11) Uani 1 1 d . . . . .
C00T C 0.2808(4) 0.1530(3) 0.4961(3) 0.0657(12) Uani 1 1 d . . . . .
H00T H 0.227857 0.184319 0.516656 0.079 Uiso 1 1 calc R U . . .
C00U C 0.2712(4) 0.5395(4) 0.9218(3) 0.0745(14) Uani 1 1 d . . . . .
H00U H 0.232815 0.549609 0.959022 0.089 Uiso 1 1 calc R U . . .
C00V C 0.3854(4) 0.5076(3) 0.8117(2) 0.0627(12) Uani 1 1 d . . . . .
H00V H 0.424458 0.497744 0.774784 0.075 Uiso 1 1 calc R U . . .
C00W C 0.3415(4) 0.0708(3) 0.6941(3) 0.0734(14) Uani 1 1 d . . . . .
C00X C 0.2679(4) 0.4682(3) 0.6334(3) 0.0655(13) Uani 1 1 d . . . . .
H00A H 0.295143 0.490169 0.674302 0.098 Uiso 1 1 calc R U . . .
H00B H 0.205929 0.435369 0.641074 0.098 Uiso 1 1 calc R U . . .
H00C H 0.257397 0.524249 0.605371 0.098 Uiso 1 1 calc R U . . .
C00Y C 0.4016(4) 0.5894(4) 0.8519(3) 0.0690(13) Uani 1 1 d . . . . .
H00Y H 0.451817 0.633842 0.841595 0.083 Uiso 1 1 calc R U . . .
C00Z C 0.7173(3) 0.2843(4) 0.7481(2) 0.0631(12) Uani 1 1 d . . . . .
C010 C 0.2666(4) 0.0634(4) 0.4635(3) 0.0788(15) Uani 1 1 d . . . . .
H010 H 0.203905 0.034851 0.462597 0.095 Uiso 1 1 calc R U . . .
C011 C 0.3440(4) 0.6051(4) 0.9066(3) 0.0743(14) Uani 1 1 d . . . . .
H011 H 0.354933 0.660195 0.932835 0.089 Uiso 1 1 calc R U . . .
C012 C 0.7208(4) 0.2392(4) 0.8087(3) 0.0712(14) Uani 1 1 d . . . . .
H012 H 0.782083 0.221680 0.826012 0.085 Uiso 1 1 calc R U . . .
C013 C 0.0816(4) 0.1607(5) 0.6692(3) 0.0799(16) Uani 1 1 d . . . . .
H013 H 0.114546 0.187721 0.633487 0.096 Uiso 1 1 calc R U . . .
C014 C 0.4512(4) 0.1493(4) 0.4658(3) 0.0889(18) Uani 1 1 d . . . . .
H014 H 0.513837 0.178145 0.465642 0.107 Uiso 1 1 calc R U . . .
C015 C 0.3506(5) -0.0036(4) 0.6405(3) 0.0863(17) Uani 1 1 d . . . . .
H01A H 0.385878 -0.060495 0.656303 0.129 Uiso 1 1 calc R U . . .
H01B H 0.386046 0.024960 0.604458 0.129 Uiso 1 1 calc R U . . .
H01C H 0.285629 -0.023234 0.626302 0.129 Uiso 1 1 calc R U . . .
C016 C 0.5512(5) 0.6984(4) 0.4834(3) 0.0893(18) Uani 1 1 d . . . . .
C017 C 0.0617(4) 0.1456(5) 0.7849(3) 0.0923(18) Uani 1 1 d . . . . .
H017 H 0.081395 0.161825 0.827124 0.111 Uiso 1 1 calc R U . . .
C018 C 0.3430(5) 0.0175(5) 0.4330(4) 0.100(2) Uani 1 1 d . . . . .
H018 H 0.333058 -0.042543 0.411774 0.120 Uiso 1 1 calc R U . . .
C019 C 0.8090(4) 0.3099(5) 0.7094(3) 0.0958(19) Uani 1 1 d . . . . .
H01D H 0.866845 0.295057 0.734863 0.144 Uiso 1 1 calc R U . . .
H01E H 0.808314 0.379168 0.698846 0.144 Uiso 1 1 calc R U . . .
H01F H 0.810124 0.271889 0.669713 0.144 Uiso 1 1 calc R U . . .
C01A C -0.0002(5) 0.1005(6) 0.6600(4) 0.104(2) Uani 1 1 d . . . . .
H01G H -0.021645 0.086016 0.617837 0.125 Uiso 1 1 calc R U . . .
C01B C -0.0197(5) 0.0866(6) 0.7745(4) 0.119(3) Uani 1 1 d . . . . .
H01H H -0.055226 0.062651 0.810134 0.142 Uiso 1 1 calc R U . . .
C01C C -0.0495(5) 0.0624(6) 0.7123(4) 0.116(2) Uani 1 1 d . . . . .
H01I H -0.103122 0.020144 0.706008 0.139 Uiso 1 1 calc R U . . .
C01D C 0.4347(5) 0.0601(6) 0.4337(4) 0.118(3) Uani 1 1 d . . . . .
H01J H 0.487002 0.028942 0.412397 0.141 Uiso 1 1 calc R U . . .
C01E C 0.4511(7) 0.7502(6) 0.4752(4) 0.134(3) Uani 1 1 d . . . . .
H01K H 0.454856 0.796463 0.439667 0.201 Uiso 1 1 calc R U . . .
H01L H 0.434654 0.784699 0.514771 0.201 Uiso 1 1 calc R U . . .
H01M H 0.400808 0.701812 0.466001 0.201 Uiso 1 1 calc R U . . .
C01F C 0.6300(8) 0.7712(7) 0.5068(5) 0.162(4) Uani 1 1 d . . . . .
H01N H 0.642637 0.819079 0.473113 0.243 Uiso 1 1 calc R U . . .
H01O H 0.689999 0.736070 0.516612 0.243 Uiso 1 1 calc R U . . .
H01P H 0.606827 0.804401 0.545409 0.243 Uiso 1 1 calc R U . . .
C01G C 0.5789(8) 0.6433(7) 0.4230(4) 0.160(4) Uani 1 1 d . . . . .
H01Q H 0.573598 0.686505 0.385842 0.240 Uiso 1 1 calc R U . . .
H01R H 0.534950 0.588063 0.417381 0.240 Uiso 1 1 calc R U . . .
H01S H 0.645822 0.619922 0.426737 0.240 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 C00C 1.378(5) . ?
O001 C00W 1.386(6) . ?
O002 C00O 1.338(5) . ?
O002 C016 1.477(6) . ?
O003 C00J 1.204(5) . ?
O004 C00O 1.205(5) . ?
N005 C00J 1.367(5) . ?
N005 N007 1.418(5) . ?
N005 C00L 1.432(5) . ?
N006 C00M 1.386(5) . ?
N006 C00G 1.388(5) . ?
N006 H1 1.04(7) . ?
N007 C00F 1.295(5) . ?
N008 C00E 1.342(5) . ?
N008 N009 1.371(5) . ?
N009 C00C 1.353(5) . ?
N009 C00S 1.412(5) . ?
N00A C00O 1.360(6) . ?
N00A C00K 1.454(5) . ?
N00A H2 0.88(6) . ?
C00B C00G 1.374(6) . ?
C00B C00D 1.433(6) . ?
C00B C00I 1.471(5) . ?
C00C C00I 1.364(6) . ?
C00D C00M 1.400(6) . ?
C00D C00Q 1.403(6) . ?
C00E C00I 1.427(6) . ?
C00E C00N 1.473(6) . ?
C00F C00X 1.483(6) . ?
C00F C00K 1.498(6) . ?
C00G C00K 1.511(6) . ?
O00H C00W 1.182(6) . ?
C00J C00K 1.546(6) . ?
C00L C00T 1.370(6) . ?
C00L C014 1.373(7) . ?
C00M C00Z 1.389(6) . ?
C00N C00P 1.383(6) . ?
C00N C00V 1.394(6) . ?
C00P C00U 1.393(7) . ?
C00P H00P 0.9300 . ?
C00Q C00R 1.364(7) . ?
C00Q H00Q 0.9300 . ?
C00R C012 1.393(7) . ?
C00R H00R 0.9300 . ?
C00S C013 1.375(7) . ?
C00S C017 1.375(7) . ?
C00T C010 1.395(7) . ?
C00T H00T 0.9300 . ?
C00U C011 1.359(7) . ?
C00U H00U 0.9300 . ?
C00V C00Y 1.394(6) . ?
C00V H00V 0.9300 . ?
C00W C015 1.492(7) . ?
C00X H00A 0.9600 . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C00Y C011 1.378(7) . ?
C00Y H00Y 0.9300 . ?
C00Z C012 1.382(7) . ?
C00Z C019 1.509(7) . ?
C010 C018 1.354(8) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 C01A 1.384(8) . ?
C013 H013 0.9300 . ?
C014 C01D 1.390(8) . ?
C014 H014 0.9300 . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 C01G 1.489(10) . ?
C016 C01F 1.525(9) . ?
C016 C01E 1.531(10) . ?
C017 C01B 1.374(8) . ?
C017 H017 0.9300 . ?
C018 C01D 1.364(9) . ?
C018 H018 0.9300 . ?
C019 H01D 0.9600 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C01A C01C 1.361(10) . ?
C01A H01G 0.9300 . ?
C01B C01C 1.372(10) . ?
C01B H01H 0.9300 . ?
C01C H01I 0.9300 . ?
C01D H01J 0.9300 . ?
C01E H01K 0.9600 . ?
C01E H01L 0.9600 . ?
C01E H01M 0.9600 . ?
C01F H01N 0.9600 . ?
C01F H01O 0.9600 . ?
C01F H01P 0.9600 . ?
C01G H01Q 0.9600 . ?
C01G H01R 0.9600 . ?
C01G H01S 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C O001 C00W 115.6(4) . . ?
C00O O002 C016 121.4(4) . . ?
C00J N005 N007 112.3(3) . . ?
C00J N005 C00L 129.2(4) . . ?
N007 N005 C00L 118.4(3) . . ?
C00M N006 C00G 108.4(4) . . ?
C00M N006 H1 127(4) . . ?
C00G N006 H1 124(4) . . ?
C00F N007 N005 107.8(3) . . ?
C00E N008 N009 105.6(3) . . ?
C00C N009 N008 110.0(3) . . ?
C00C N009 C00S 128.7(4) . . ?
N008 N009 C00S 121.3(4) . . ?
C00O N00A C00K 120.7(4) . . ?
C00O N00A H2 118(4) . . ?
C00K N00A H2 121(4) . . ?
C00G C00B C00D 106.8(4) . . ?
C00G C00B C00I 128.4(4) . . ?
C00D C00B C00I 124.7(4) . . ?
N009 C00C C00I 109.7(4) . . ?
N009 C00C O001 120.3(4) . . ?
C00I C00C O001 130.0(4) . . ?
C00M C00D C00Q 119.1(4) . . ?
C00M C00D C00B 107.5(4) . . ?
C00Q C00D C00B 133.4(4) . . ?
N008 C00E C00I 111.0(4) . . ?
N008 C00E C00N 118.5(4) . . ?
C00I C00E C00N 130.4(4) . . ?
N007 C00F C00X 120.5(4) . . ?
N007 C00F C00K 112.8(4) . . ?
C00X C00F C00K 126.5(4) . . ?
C00B C00G N006 109.5(4) . . ?
C00B C00G C00K 133.7(4) . . ?
N006 C00G C00K 116.8(4) . . ?
C00C C00I C00E 103.7(4) . . ?
C00C C00I C00B 125.5(4) . . ?
C00E C00I C00B 130.7(4) . . ?
O003 C00J N005 127.8(4) . . ?
O003 C00J C00K 127.3(4) . . ?
N005 C00J C00K 104.8(3) . . ?
N00A C00K C00F 116.6(3) . . ?
N00A C00K C00G 107.5(3) . . ?
C00F C00K C00G 113.7(4) . . ?
N00A C00K C00J 113.0(3) . . ?
C00F C00K C00J 100.3(3) . . ?
C00G C00K C00J 105.1(3) . . ?
C00T C00L C014 120.5(4) . . ?
C00T C00L N005 118.9(4) . . ?
C014 C00L N005 120.6(4) . . ?
N006 C00M C00Z 128.6(4) . . ?
N006 C00M C00D 107.9(3) . . ?
C00Z C00M C00D 123.5(4) . . ?
C00P C00N C00V 118.8(4) . . ?
C00P C00N C00E 119.8(4) . . ?
C00V C00N C00E 121.4(4) . . ?
O004 C00O O002 127.5(4) . . ?
O004 C00O N00A 123.1(4) . . ?
O002 C00O N00A 109.4(4) . . ?
C00N C00P C00U 120.5(5) . . ?
C00N C00P H00P 119.8 . . ?
C00U C00P H00P 119.8 . . ?
C00R C00Q C00D 117.8(4) . . ?
C00R C00Q H00Q 121.1 . . ?
C00D C00Q H00Q 121.1 . . ?
C00Q C00R C012 122.1(5) . . ?
C00Q C00R H00R 118.9 . . ?
C012 C00R H00R 118.9 . . ?
C013 C00S C017 120.5(5) . . ?
C013 C00S N009 120.3(4) . . ?
C017 C00S N009 119.1(4) . . ?
C00L C00T C010 119.1(5) . . ?
C00L C00T H00T 120.4 . . ?
C010 C00T H00T 120.4 . . ?
C011 C00U C00P 120.7(5) . . ?
C011 C00U H00U 119.6 . . ?
C00P C00U H00U 119.6 . . ?
C00N C00V C00Y 119.6(4) . . ?
C00N C00V H00V 120.2 . . ?
C00Y C00V H00V 120.2 . . ?
O00H C00W O001 121.6(5) . . ?
O00H C00W C015 128.4(5) . . ?
O001 C00W C015 109.9(5) . . ?
C00F C00X H00A 109.5 . . ?
C00F C00X H00B 109.5 . . ?
H00A C00X H00B 109.5 . . ?
C00F C00X H00C 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
C011 C00Y C00V 120.8(5) . . ?
C011 C00Y H00Y 119.6 . . ?
C00V C00Y H00Y 119.6 . . ?
C012 C00Z C00M 115.5(4) . . ?
C012 C00Z C019 122.9(5) . . ?
C00M C00Z C019 121.6(4) . . ?
C018 C010 C00T 120.9(6) . . ?
C018 C010 H010 119.5 . . ?
C00T C010 H010 119.5 . . ?
C00U C011 C00Y 119.5(5) . . ?
C00U C011 H011 120.2 . . ?
C00Y C011 H011 120.2 . . ?
C00Z C012 C00R 122.0(5) . . ?
C00Z C012 H012 119.0 . . ?
C00R C012 H012 119.0 . . ?
C00S C013 C01A 119.4(6) . . ?
C00S C013 H013 120.3 . . ?
C01A C013 H013 120.3 . . ?
C00L C014 C01D 118.9(6) . . ?
C00L C014 H014 120.6 . . ?
C01D C014 H014 120.6 . . ?
C00W C015 H01A 109.5 . . ?
C00W C015 H01B 109.5 . . ?
H01A C015 H01B 109.5 . . ?
C00W C015 H01C 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
O002 C016 C01G 110.8(5) . . ?
O002 C016 C01F 101.6(5) . . ?
C01G C016 C01F 114.1(7) . . ?
O002 C016 C01E 108.1(5) . . ?
C01G C016 C01E 111.0(7) . . ?
C01F C016 C01E 110.7(7) . . ?
C01B C017 C00S 118.9(6) . . ?
C01B C017 H017 120.5 . . ?
C00S C017 H017 120.5 . . ?
C010 C018 C01D 119.4(6) . . ?
C010 C018 H018 120.3 . . ?
C01D C018 H018 120.3 . . ?
C00Z C019 H01D 109.5 . . ?
C00Z C019 H01E 109.5 . . ?
H01D C019 H01E 109.5 . . ?
C00Z C019 H01F 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C01C C01A C013 120.3(6) . . ?
C01C C01A H01G 119.8 . . ?
C013 C01A H01G 119.8 . . ?
C01C C01B C017 121.0(7) . . ?
C01C C01B H01H 119.5 . . ?
C017 C01B H01H 119.5 . . ?
C01A C01C C01B 119.7(6) . . ?
C01A C01C H01I 120.2 . . ?
C01B C01C H01I 120.2 . . ?
C018 C01D C014 121.1(6) . . ?
C018 C01D H01J 119.4 . . ?
C014 C01D H01J 119.4 . . ?
C016 C01E H01K 109.5 . . ?
C016 C01E H01L 109.5 . . ?
H01K C01E H01L 109.5 . . ?
C016 C01E H01M 109.5 . . ?
H01K C01E H01M 109.5 . . ?
H01L C01E H01M 109.5 . . ?
C016 C01F H01N 109.5 . . ?
C016 C01F H01O 109.5 . . ?
H01N C01F H01O 109.5 . . ?
C016 C01F H01P 109.5 . . ?
H01N C01F H01P 109.5 . . ?
H01O C01F H01P 109.5 . . ?
C016 C01G H01Q 109.5 . . ?
C016 C01G H01R 109.5 . . ?
H01Q C01G H01R 109.5 . . ?
C016 C01G H01S 109.5 . . ?
H01Q C01G H01S 109.5 . . ?
H01R C01G H01S 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C00T H00T O003 0.93 2.46 3.087(6) 124.5 4_456
C014 H014 O003 0.93 2.30 2.931(6) 124.4 .
C01E H01M O004 0.96 2.52 3.099(8) 119.0 .
C01G H01R O004 0.96 2.26 2.930(9) 126.4 .

_refine_diff_density_max         0.169
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.055

