# 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_20210607HSR_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2125152'
loop_
_audit_author_name
_audit_author_address
hh
;cheng du university of TCM
China
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2022-05-17 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            'C29 H24 N4 O5'
_chemical_formula_weight         508.52

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      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                   9.1555(3)
_cell_length_b                   9.7802(3)
_cell_length_c                   15.0579(5)
_cell_angle_alpha                87.333(2)
_cell_angle_beta                 85.052(2)
_cell_angle_gamma                86.919(2)
_cell_volume                     1340.17(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5430
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      61.89

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.722
_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            24770
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         68.256
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             4703
_reflns_number_gt                2467
_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-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)+(0.0457P)²+0.3818P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0095(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4703
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
C00K C 0.8291(3) 0.2968(2) 0.06722(14) 0.0732(9) Uani 1 1 d G . . . .
C00W C 0.9444(3) 0.2902(3) 0.00094(18) 0.1325(18) Uani 1 1 d G . . . .
H00W H 1.021296 0.348547 0.001140 0.159 Uiso 1 1 calc R U . . .
C011 C 0.9448(3) 0.1964(4) -0.06565(16) 0.152(2) Uani 1 1 d G . . . .
H011 H 1.021977 0.191932 -0.109994 0.183 Uiso 1 1 calc R U . . .
C00Z C 0.8299(4) 0.1092(3) -0.06595(18) 0.1402(18) Uani 1 1 d G . . . .
H00Z H 0.830176 0.046373 -0.110496 0.168 Uiso 1 1 calc R U . . .
C010 C 0.7146(3) 0.1158(3) 0.0003(2) 0.152(2) Uani 1 1 d G . . . .
H010 H 0.637693 0.057427 0.000136 0.183 Uiso 1 1 calc R U . . .
C00V C 0.7142(3) 0.2096(3) 0.06692(18) 0.1138(14) Uani 1 1 d G . . . .
H00V H 0.637009 0.214041 0.111271 0.137 Uiso 1 1 calc R U . . .
O001 O 0.8282(2) 0.8135(2) 0.52930(14) 0.0757(6) Uani 1 1 d . . . . .
O1 O 0.7216(3) 0.5409(3) -0.00846(17) 0.1010(8) Uani 1 1 d . . . . .
O002 O 1.0684(2) 0.6078(2) 0.43302(15) 0.0811(7) Uani 1 1 d . . . . .
O003 O 1.0075(2) 0.7949(2) 0.35035(17) 0.0882(7) Uani 1 1 d . . . . .
N004 N 0.5781(3) 0.7816(3) 0.53709(17) 0.0705(7) Uani 1 1 d . . . . .
N006 N 0.4810(3) 0.7134(3) 0.48865(19) 0.0789(8) Uani 1 1 d . . . . .
N007 N 0.9546(3) 0.3541(3) 0.36830(18) 0.0914(9) Uani 1 1 d . . . . .
H00A H 0.992593 0.271734 0.367194 0.110 Uiso 1 1 calc R U . . .
H00B H 0.954413 0.399768 0.415748 0.110 Uiso 1 1 calc R U . . .
C008 C 0.7211(3) 0.7644(3) 0.5023(2) 0.0640(8) Uani 1 1 d . . . . .
C009 C 0.8295(3) 0.3914(3) 0.1415(2) 0.0649(8) Uani 1 1 d . . . . .
C00A C 0.8318(3) 0.6325(3) 0.37377(19) 0.0617(8) Uani 1 1 d . . . . .
C00B C 0.7135(3) 0.6756(3) 0.42580(19) 0.0621(8) Uani 1 1 d . . . . .
C00C C 0.8301(3) 0.5456(3) 0.2959(2) 0.0637(8) Uani 1 1 d . . . . .
C00D C 0.8945(3) 0.3390(3) 0.2174(2) 0.0665(8) Uani 1 1 d . . . . .
C00E C 0.9820(3) 0.6753(3) 0.3917(2) 0.0670(8) Uani 1 1 d . . . . .
C00F C 0.7657(3) 0.5250(3) 0.1430(2) 0.0674(8) Uani 1 1 d . . . . .
O00G O 0.6311(4) 0.7084(3) 0.07639(19) 0.1398(12) Uani 1 1 d . . . . .
C00H C 0.8957(3) 0.4112(3) 0.2960(2) 0.0666(8) Uani 1 1 d . . . . .
C00I C 0.7691(3) 0.5972(3) 0.2204(2) 0.0696(8) Uani 1 1 d . . . . .
H00I H 0.727245 0.685957 0.221016 0.084 Uiso 1 1 calc R U . . .
C00J C 0.5567(3) 0.6502(3) 0.4249(2) 0.0707(8) Uani 1 1 d . . . . .
C00L C 0.5197(4) 0.8613(3) 0.6094(2) 0.0713(9) Uani 1 1 d . . . . .
N00M N 1.0363(4) 0.1053(3) 0.2249(2) 0.1147(12) Uani 1 1 d . . . . .
C00N C 0.6985(4) 0.6003(4) 0.0683(2) 0.0850(10) Uani 1 1 d . . . . .
C00O C 0.9688(4) 0.2060(4) 0.2179(2) 0.0828(10) Uani 1 1 d . . . . .
C00P C 0.6037(4) 0.8828(4) 0.6778(2) 0.0869(10) Uani 1 1 d . . . . .
H00P H 0.698897 0.844321 0.677383 0.104 Uiso 1 1 calc R U . . .
C00Q C 0.3768(4) 0.9158(4) 0.6105(3) 0.0920(11) Uani 1 1 d . . . . .
H00Q H 0.319330 0.900697 0.564216 0.110 Uiso 1 1 calc R U . . .
C00R C 0.4828(4) 0.5664(4) 0.3640(2) 0.0893(11) Uani 1 1 d . . . . .
H00C H 0.483138 0.612450 0.306237 0.134 Uiso 1 1 calc R U . . .
H00D H 0.383423 0.554071 0.387575 0.134 Uiso 1 1 calc R U . . .
H00E H 0.534267 0.478630 0.358690 0.134 Uiso 1 1 calc R U . . .
C00S C 0.3204(5) 0.9939(4) 0.6821(3) 0.1044(13) Uani 1 1 d . . . . .
H00S H 0.224338 1.030382 0.683910 0.125 Uiso 1 1 calc R U . . .
C00T C 0.4053(6) 1.0169(4) 0.7494(3) 0.1081(14) Uani 1 1 d . . . . .
H00T H 0.367346 1.069983 0.796498 0.130 Uiso 1 1 calc R U . . .
C00U C 0.5466(5) 0.9621(4) 0.7480(3) 0.1067(13) Uani 1 1 d . . . . .
H00U H 0.604129 0.978149 0.794055 0.128 Uiso 1 1 calc R U . . .
C00X C 0.6644(6) 0.6102(5) -0.0862(3) 0.1381(18) Uani 1 1 d . . . . .
H00F H 0.705455 0.699498 -0.096370 0.166 Uiso 1 1 calc R U . . .
H00G H 0.558523 0.623005 -0.076965 0.166 Uiso 1 1 calc R U . . .
C00Y C 1.1485(4) 0.8529(4) 0.3638(3) 0.1340(18) Uani 1 1 d . . . . .
H00H H 1.226838 0.800858 0.332475 0.201 Uiso 1 1 calc R U . . .
H00J H 1.162583 0.849338 0.426340 0.201 Uiso 1 1 calc R U . . .
H00K H 1.148031 0.946473 0.341434 0.201 Uiso 1 1 calc R U . . .
C012 C 0.7045(7) 0.5260(6) -0.1634(3) 0.176(2) Uani 1 1 d . . . . .
H01A H 0.665308 0.569571 -0.215297 0.264 Uiso 1 1 calc R U . . .
H01B H 0.665076 0.437291 -0.152365 0.264 Uiso 1 1 calc R U . . .
H01C H 0.809515 0.516155 -0.173186 0.264 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
C00K C00W 1.3900 . ?
C00K C00V 1.3900 . ?
C00K C009 1.485(3) . ?
C00W C011 1.3900 . ?
C00W H00W 0.9300 . ?
C011 C00Z 1.3900 . ?
C011 H011 0.9300 . ?
C00Z C010 1.3900 . ?
C00Z H00Z 0.9300 . ?
C010 C00V 1.3900 . ?
C010 H010 0.9300 . ?
C00V H00V 0.9300 . ?
O001 C008 1.223(3) . ?
O1 C00N 1.314(4) . ?
O1 C00X 1.448(4) . ?
O002 C00E 1.200(3) . ?
O003 C00E 1.322(4) . ?
O003 C00Y 1.471(4) . ?
N004 C008 1.372(3) . ?
N004 N006 1.410(3) . ?
N004 C00L 1.419(4) . ?
N006 C00J 1.295(4) . ?
N007 C00H 1.342(4) . ?
N007 H00A 0.8600 . ?
N007 H00B 0.8600 . ?
C008 C00B 1.483(4) . ?
C009 C00D 1.398(4) . ?
C009 C00F 1.403(4) . ?
C00A C00B 1.342(4) . ?
C00A C00C 1.482(4) . ?
C00A C00E 1.509(4) . ?
C00B C00J 1.472(4) . ?
C00C C00I 1.373(4) . ?
C00C C00H 1.415(4) . ?
C00D C00H 1.407(4) . ?
C00D C00O 1.435(4) . ?
C00F C00I 1.394(4) . ?
C00F C00N 1.475(4) . ?
O00G C00N 1.201(4) . ?
C00I H00I 0.9300 . ?
C00J C00R 1.486(4) . ?
C00L C00P 1.369(4) . ?
C00L C00Q 1.385(4) . ?
N00M C00O 1.140(4) . ?
C00P C00U 1.389(4) . ?
C00P H00P 0.9300 . ?
C00Q C00S 1.397(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00C 0.9600 . ?
C00R H00D 0.9600 . ?
C00R H00E 0.9600 . ?
C00S C00T 1.363(5) . ?
C00S H00S 0.9300 . ?
C00T C00U 1.372(5) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00X C012 1.465(6) . ?
C00X H00F 0.9700 . ?
C00X H00G 0.9700 . ?
C00Y H00H 0.9600 . ?
C00Y H00J 0.9600 . ?
C00Y H00K 0.9600 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 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
C00W C00K C00V 120.0 . . ?
C00W C00K C009 121.1(2) . . ?
C00V C00K C009 118.9(2) . . ?
C011 C00W C00K 120.0 . . ?
C011 C00W H00W 120.0 . . ?
C00K C00W H00W 120.0 . . ?
C00W C011 C00Z 120.0 . . ?
C00W C011 H011 120.0 . . ?
C00Z C011 H011 120.0 . . ?
C011 C00Z C010 120.0 . . ?
C011 C00Z H00Z 120.0 . . ?
C010 C00Z H00Z 120.0 . . ?
C00V C010 C00Z 120.0 . . ?
C00V C010 H010 120.0 . . ?
C00Z C010 H010 120.0 . . ?
C010 C00V C00K 120.0 . . ?
C010 C00V H00V 120.0 . . ?
C00K C00V H00V 120.0 . . ?
C00N O1 C00X 118.2(3) . . ?
C00E O003 C00Y 116.1(3) . . ?
C008 N004 N006 112.2(2) . . ?
C008 N004 C00L 128.9(3) . . ?
N006 N004 C00L 118.9(2) . . ?
C00J N006 N004 108.6(2) . . ?
C00H N007 H00A 120.0 . . ?
C00H N007 H00B 120.0 . . ?
H00A N007 H00B 120.0 . . ?
O001 C008 N004 126.7(3) . . ?
O001 C008 C00B 129.1(3) . . ?
N004 C008 C00B 104.2(3) . . ?
C00D C009 C00F 118.0(3) . . ?
C00D C009 C00K 116.2(3) . . ?
C00F C009 C00K 125.7(3) . . ?
C00B C00A C00C 125.6(3) . . ?
C00B C00A C00E 119.8(3) . . ?
C00C C00A C00E 114.6(2) . . ?
C00A C00B C00J 131.8(3) . . ?
C00A C00B C008 123.4(3) . . ?
C00J C00B C008 104.8(2) . . ?
C00I C00C C00H 118.7(3) . . ?
C00I C00C C00A 119.9(3) . . ?
C00H C00C C00A 121.4(3) . . ?
C009 C00D C00H 123.7(3) . . ?
C009 C00D C00O 120.5(3) . . ?
C00H C00D C00O 115.8(3) . . ?
O002 C00E O003 125.1(3) . . ?
O002 C00E C00A 125.2(3) . . ?
O003 C00E C00A 109.6(3) . . ?
C00I C00F C009 118.2(3) . . ?
C00I C00F C00N 115.8(3) . . ?
C009 C00F C00N 126.0(3) . . ?
N007 C00H C00D 121.3(3) . . ?
N007 C00H C00C 121.5(3) . . ?
C00D C00H C00C 117.2(3) . . ?
C00C C00I C00F 124.2(3) . . ?
C00C C00I H00I 117.9 . . ?
C00F C00I H00I 117.9 . . ?
N006 C00J C00B 110.3(3) . . ?
N006 C00J C00R 120.4(3) . . ?
C00B C00J C00R 129.3(3) . . ?
C00P C00L C00Q 120.4(3) . . ?
C00P C00L N004 120.1(3) . . ?
C00Q C00L N004 119.5(3) . . ?
O00G C00N O1 122.6(4) . . ?
O00G C00N C00F 123.0(4) . . ?
O1 C00N C00F 114.4(3) . . ?
N00M C00O C00D 172.8(4) . . ?
C00L C00P C00U 119.9(4) . . ?
C00L C00P H00P 120.1 . . ?
C00U C00P H00P 120.1 . . ?
C00L C00Q C00S 119.0(4) . . ?
C00L C00Q H00Q 120.5 . . ?
C00S C00Q H00Q 120.5 . . ?
C00J C00R H00C 109.5 . . ?
C00J C00R H00D 109.5 . . ?
H00C C00R H00D 109.5 . . ?
C00J C00R H00E 109.5 . . ?
H00C C00R H00E 109.5 . . ?
H00D C00R H00E 109.5 . . ?
C00T C00S C00Q 120.4(4) . . ?
C00T C00S H00S 119.8 . . ?
C00Q C00S H00S 119.8 . . ?
C00S C00T C00U 120.3(4) . . ?
C00S C00T H00T 119.9 . . ?
C00U C00T H00T 119.9 . . ?
C00T C00U C00P 120.0(4) . . ?
C00T C00U H00U 120.0 . . ?
C00P C00U H00U 120.0 . . ?
O1 C00X C012 108.5(4) . . ?
O1 C00X H00F 110.0 . . ?
C012 C00X H00F 110.0 . . ?
O1 C00X H00G 110.0 . . ?
C012 C00X H00G 110.0 . . ?
H00F C00X H00G 108.4 . . ?
O003 C00Y H00H 109.5 . . ?
O003 C00Y H00J 109.5 . . ?
H00H C00Y H00J 109.5 . . ?
O003 C00Y H00K 109.5 . . ?
H00H C00Y H00K 109.5 . . ?
H00J C00Y H00K 109.5 . . ?
C00X C012 H01A 109.5 . . ?
C00X C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C00X C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_20211228HB_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2153404'
loop_
_audit_author_name
_audit_author_address
hh
;cheng du university of TCM
China
;
_audit_update_record             
;
2022-02-20 deposited with the CCDC.	2022-05-17 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            'C40 H25.20 N4 O6'
_chemical_formula_weight         657.84

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.3454(5)
_cell_length_b                   17.3923(6)
_cell_length_c                   16.0726(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.603(2)
_cell_angle_gamma                90
_cell_volume                     3434.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    285(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      66.38

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             1365
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.714
_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      285(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            36009
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.754
_diffrn_reflns_theta_max         68.422
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6280
_reflns_number_gt                4556
_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-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)+(0.1077P)²+0.9218P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6280
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.01748(13) 0.41863(10) 0.60680(10) 0.0604(4) Uani 1 1 d . . . . .
C1 C -0.1449(9) 0.1861(6) 0.5063(8) 0.137(3) Uani 0.5 1 d . . P . .
H1A H -0.200929 0.222061 0.501915 0.165 Uiso 0.5 1 calc R U P . .
N1 N 0.42426(15) 0.40410(10) 0.54004(13) 0.0554(5) Uani 1 1 d . . . . .
H1 H 0.493976 0.401659 0.541294 0.066 Uiso 1 1 calc R U . . .
O1 O 0.1017(2) 0.66516(12) 0.67827(15) 0.1045(8) Uani 1 1 d . . . . .
O002 O 0.40752(13) 0.53355(9) 0.56134(11) 0.0582(4) Uani 1 1 d . . . . .
C2 C -0.0584(8) 0.0789(6) 0.5657(8) 0.137(3) Uani 0.5 1 d . . P . .
H2A H -0.107817 0.068692 0.604448 0.165 Uiso 0.5 1 calc R U P . .
H2B H 0.002003 0.047377 0.563040 0.165 Uiso 0.5 1 calc R U P . .
N2 N 0.13418(16) 0.36918(11) 0.71538(12) 0.0573(5) Uani 1 1 d . . . . .
N005 N 0.23826(17) 0.38778(13) 0.75515(13) 0.0636(5) Uani 1 1 d . . . . .
C5 C 0.0452(14) 0.7669(10) 0.7440(10) 0.1242(19) Uani 0.3 1 d . . P . .
H5 H 0.061281 0.818846 0.739294 0.149 Uiso 0.3 1 calc R U P . .
C4 C -0.0446(6) 0.6986(3) 0.7505(4) 0.1242(19) Uani 0.7 1 d . . P . .
H4A H -0.073549 0.688859 0.803487 0.149 Uiso 0.7 1 calc R U P . .
H4B H -0.087432 0.681059 0.700291 0.149 Uiso 0.7 1 calc R U P . .
C3 C 0.0704(5) 0.7119(3) 0.7488(4) 0.146(2) Uani 1 1 d . . . . .
O006 O 0.08944(18) 0.13722(14) 0.41480(15) 0.0981(8) Uani 1 1 d . . . . .
C008 C 0.24788(18) 0.36414(12) 0.52952(14) 0.0490(5) Uani 1 1 d . . . . .
C009 C 0.10383(18) 0.41701(13) 0.65011(14) 0.0503(5) Uani 1 1 d . . . . .
C00A C 0.36773(18) 0.46994(12) 0.55261(14) 0.0489(5) Uani 1 1 d . . . . .
C00B C 0.35499(18) 0.34154(12) 0.52497(14) 0.0499(5) Uani 1 1 d . . . . .
C00C C 0.24621(17) 0.44862(12) 0.55175(13) 0.0465(5) Uani 1 1 d . . . . .
C00D C 0.20375(18) 0.46786(12) 0.63942(13) 0.0495(5) Uani 1 1 d . . . . .
C00E C 0.1675(2) 0.55032(13) 0.62642(15) 0.0551(6) Uani 1 1 d . . . . .
C00F C 0.38253(19) 0.26549(12) 0.50883(15) 0.0528(5) Uani 1 1 d . . . . .
C00G C 0.2994(2) 0.21051(13) 0.49204(14) 0.0550(6) Uani 1 1 d . . . . .
O00H O 0.1366(3) 0.56788(16) 0.76714(15) 0.1189(10) Uani 1 1 d . . . . .
C00I C 0.17617(18) 0.50270(12) 0.49012(14) 0.0497(5) Uani 1 1 d . . . . .
H00I H 0.107480 0.476010 0.473707 0.060 Uiso 1 1 calc R U . . .
C00J C 0.15097(19) 0.56820(13) 0.54617(15) 0.0549(6) Uani 1 1 d . . . . .
H00J H 0.126470 0.616055 0.526574 0.066 Uiso 1 1 calc R U . . .
C00K C 0.16617(19) 0.31060(14) 0.51317(15) 0.0567(6) Uani 1 1 d . . . . .
H00K H 0.093930 0.325061 0.515043 0.068 Uiso 1 1 calc R U . . .
C00L C 0.1913(2) 0.23481(13) 0.49383(15) 0.0581(6) Uani 1 1 d . . . . .
C00N C 0.22674(19) 0.52205(15) 0.41073(15) 0.0575(6) Uani 1 1 d . . . . .
C00O C 0.2773(2) 0.44391(14) 0.71581(15) 0.0580(6) Uani 1 1 d . . . . .
C00P C 0.3280(2) 0.12895(14) 0.47676(16) 0.0627(6) Uani 1 1 d . . . . .
C00Q C 0.4957(2) 0.24472(14) 0.51625(18) 0.0641(7) Uani 1 1 d . . . . .
N00R N 0.5873(2) 0.23259(15) 0.5274(2) 0.0906(8) Uani 1 1 d . . . . .
C00S C 0.0772(2) 0.30550(14) 0.74520(15) 0.0596(6) Uani 1 1 d . . . . .
C00T C 0.2740(2) 0.59261(19) 0.3982(2) 0.0779(8) Uani 1 1 d . . . . .
H00T H 0.277011 0.629730 0.440056 0.093 Uiso 1 1 calc R U . . .
C00U C 0.1342(3) 0.59431(17) 0.69812(19) 0.0784(8) Uani 1 1 d . . . . .
C00V C 0.0981(2) 0.18104(16) 0.47134(19) 0.0705(7) Uani 1 1 d . . . . .
C00W C 0.3824(3) 0.47987(19) 0.74906(19) 0.0798(8) Uani 1 1 d . . . . .
H00A H 0.435418 0.472439 0.709896 0.120 Uiso 1 1 calc R U . . .
H00B H 0.407734 0.456394 0.801437 0.120 Uiso 1 1 calc R U . . .
H00C H 0.371730 0.533908 0.757261 0.120 Uiso 1 1 calc R U . . .
C00X C 0.3860(3) 0.10986(18) 0.4102(2) 0.0791(8) Uani 1 1 d . . . . .
H00X H 0.408437 0.148082 0.375261 0.095 Uiso 1 1 calc R U . . .
C00Y C 0.1321(3) 0.25498(16) 0.80065(19) 0.0755(8) Uani 1 1 d . . . . .
H00Y H 0.204778 0.263776 0.819185 0.091 Uiso 1 1 calc R U . . .
C00Z C 0.2239(3) 0.46794(19) 0.34752(17) 0.0790(8) Uani 1 1 d . . . . .
H00Z H 0.191791 0.420353 0.354778 0.095 Uiso 1 1 calc R U . . .
C010 C -0.0312(2) 0.29362(18) 0.7192(2) 0.0802(8) Uani 1 1 d . . . . .
H010 H -0.069189 0.327981 0.682842 0.096 Uiso 1 1 calc R U . . .
C011 C 0.2979(3) 0.07140(16) 0.5297(2) 0.0832(9) Uani 1 1 d . . . . .
H011 H 0.259972 0.083590 0.575145 0.100 Uiso 1 1 calc R U . . .
C012 C 0.0794(3) 0.19165(18) 0.8285(2) 0.0887(9) Uani 1 1 d . . . . .
H012 H 0.117218 0.157360 0.865051 0.106 Uiso 1 1 calc R U . . .
C013 C -0.0272(3) 0.17872(19) 0.8032(2) 0.0927(10) Uani 1 1 d . . . . .
H013 H -0.062470 0.136053 0.822657 0.111 Uiso 1 1 calc R U . . .
C014 C 0.4104(3) 0.0337(2) 0.3960(3) 0.1066(14) Uani 1 1 d . . . . .
H014 H 0.448245 0.020701 0.350722 0.128 Uiso 1 1 calc R U . . .
C015 C 0.3136(3) 0.5541(4) 0.2612(2) 0.1147(16) Uani 1 1 d . . . . .
H015 H 0.341708 0.565259 0.210934 0.138 Uiso 1 1 calc R U . . .
C016 C 0.3170(3) 0.6081(3) 0.3235(3) 0.1050(13) Uani 1 1 d . . . . .
H016 H 0.348524 0.655803 0.315487 0.126 Uiso 1 1 calc R U . . .
C017 C -0.0829(3) 0.2292(2) 0.7484(2) 0.0960(10) Uani 1 1 d . . . . .
H017 H -0.155739 0.220149 0.730674 0.115 Uiso 1 1 calc R U . . .
C018 C 0.2683(3) 0.4838(3) 0.2735(2) 0.1072(13) Uani 1 1 d . . . . .
H018 H 0.267437 0.446381 0.232086 0.129 Uiso 1 1 calc R U . . .
C019 C 0.3245(4) -0.0042(2) 0.5144(3) 0.1139(15) Uani 1 1 d . . . . .
H019 H 0.304746 -0.042733 0.550061 0.137 Uiso 1 1 calc R U . . .
C01A C 0.3793(4) -0.0227(2) 0.4479(4) 0.127(2) Uani 1 1 d . . . . .
H01A H 0.395620 -0.073831 0.437726 0.153 Uiso 1 1 calc R U . . .
C01B C -0.0750(3) 0.1414(3) 0.5117(4) 0.1255(17) Uani 1 1 d . . . . .
O1M O 0.0218(2) 0.19062(16) 0.52261(19) 0.1251(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C009 1.215(3) . ?
C1 C01B 1.159(11) . ?
C1 H1A 0.9300 . ?
N1 C00A 1.366(3) . ?
N1 C00B 1.390(3) . ?
N1 H1 0.8600 . ?
O1 C00U 1.325(4) . ?
O1 C3 1.477(5) . ?
O002 C00A 1.213(3) . ?
C2 C01B 1.394(12) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
N2 C009 1.362(3) . ?
N2 N005 1.416(3) . ?
N2 C00S 1.420(3) . ?
N005 C00O 1.283(3) . ?
C5 C3 1.006(16) . ?
C5 C4 1.635(19) . ?
C5 H5 0.9300 . ?
C4 C3 1.441(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O006 C00V 1.183(3) . ?
C008 C00K 1.379(3) . ?
C008 C00B 1.388(3) . ?
C008 C00C 1.513(3) . ?
C009 C00D 1.541(3) . ?
C00A C00C 1.544(3) . ?
C00B C00F 1.396(3) . ?
C00C C00I 1.564(3) . ?
C00C C00D 1.586(3) . ?
C00D C00E 1.511(3) . ?
C00D C00O 1.513(3) . ?
C00E C00J 1.323(3) . ?
C00E C00U 1.475(4) . ?
C00F C00G 1.409(3) . ?
C00F C00Q 1.436(3) . ?
C00G C00L 1.403(3) . ?
C00G C00P 1.488(3) . ?
O00H C00U 1.198(4) . ?
C00I C00J 1.504(3) . ?
C00I C00N 1.512(3) . ?
C00I H00I 0.9800 . ?
C00J H00J 0.9300 . ?
C00K C00L 1.396(3) . ?
C00K H00K 0.9300 . ?
C00L C00V 1.499(3) . ?
C00N C00T 1.382(4) . ?
C00N C00Z 1.383(4) . ?
C00O C00W 1.491(4) . ?
C00P C00X 1.384(4) . ?
C00P C011 1.388(4) . ?
C00Q N00R 1.148(3) . ?
C00S C010 1.379(4) . ?
C00S C00Y 1.381(4) . ?
C00T C016 1.387(5) . ?
C00T H00T 0.9300 . ?
C00V O1M 1.322(4) . ?
C00W H00A 0.9600 . ?
C00W H00B 0.9600 . ?
C00W H00C 0.9600 . ?
C00X C014 1.383(4) . ?
C00X H00X 0.9300 . ?
C00Y C012 1.376(4) . ?
C00Y H00Y 0.9300 . ?
C00Z C018 1.385(5) . ?
C00Z H00Z 0.9300 . ?
C010 C017 1.393(4) . ?
C010 H010 0.9300 . ?
C011 C019 1.383(5) . ?
C011 H011 0.9300 . ?
C012 C013 1.358(5) . ?
C012 H012 0.9300 . ?
C013 C017 1.379(5) . ?
C013 H013 0.9300 . ?
C014 C01A 1.367(7) . ?
C014 H014 0.9300 . ?
C015 C018 1.368(6) . ?
C015 C016 1.370(7) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 C01A 1.357(7) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B O1M 1.467(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01B C1 H1A 180.0 . . ?
C00A N1 C00B 111.55(18) . . ?
C00A N1 H1 124.2 . . ?
C00B N1 H1 124.2 . . ?
C00U O1 C3 115.0(3) . . ?
C01B C2 H2A 120.0 . . ?
C01B C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C009 N2 N005 112.18(18) . . ?
C009 N2 C00S 128.9(2) . . ?
N005 N2 C00S 118.90(19) . . ?
C00O N005 N2 108.65(19) . . ?
C3 C5 C4 60.7(10) . . ?
C3 C5 H5 149.6 . . ?
C4 C5 H5 149.6 . . ?
C3 C4 C5 37.5(6) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4B 119.5 . . ?
C5 C4 H4B 119.5 . . ?
H4A C4 H4B 117.2 . . ?
C5 C3 C4 81.8(11) . . ?
C5 C3 O1 124.5(10) . . ?
C4 C3 O1 105.0(5) . . ?
C00K C008 C00B 118.8(2) . . ?
C00K C008 C00C 132.4(2) . . ?
C00B C008 C00C 108.81(18) . . ?
O001 C009 N2 128.0(2) . . ?
O001 C009 C00D 126.2(2) . . ?
N2 C009 C00D 105.85(19) . . ?
O002 C00A N1 125.1(2) . . ?
O002 C00A C00C 127.0(2) . . ?
N1 C00A C00C 107.90(17) . . ?
C008 C00B N1 110.01(19) . . ?
C008 C00B C00F 121.9(2) . . ?
N1 C00B C00F 128.1(2) . . ?
C008 C00C C00A 101.52(16) . . ?
C008 C00C C00I 117.00(18) . . ?
C00A C00C C00I 109.75(17) . . ?
C008 C00C C00D 115.34(17) . . ?
C00A C00C C00D 110.27(17) . . ?
C00I C00C C00D 103.04(16) . . ?
C00E C00D C00O 121.3(2) . . ?
C00E C00D C009 109.29(19) . . ?
C00O C00D C009 100.10(18) . . ?
C00E C00D C00C 101.33(17) . . ?
C00O C00D C00C 116.02(18) . . ?
C009 C00D C00C 108.39(17) . . ?
C00J C00E C00U 127.7(2) . . ?
C00J C00E C00D 111.9(2) . . ?
C00U C00E C00D 119.1(2) . . ?
C00B C00F C00G 119.5(2) . . ?
C00B C00F C00Q 118.4(2) . . ?
C00G C00F C00Q 122.0(2) . . ?
C00L C00G C00F 117.9(2) . . ?
C00L C00G C00P 122.2(2) . . ?
C00F C00G C00P 119.9(2) . . ?
C00J C00I C00N 117.6(2) . . ?
C00J C00I C00C 102.12(17) . . ?
C00N C00I C00C 114.83(18) . . ?
C00J C00I H00I 107.2 . . ?
C00N C00I H00I 107.2 . . ?
C00C C00I H00I 107.2 . . ?
C00E C00J C00I 112.6(2) . . ?
C00E C00J H00J 123.7 . . ?
C00I C00J H00J 123.7 . . ?
C008 C00K C00L 120.4(2) . . ?
C008 C00K H00K 119.8 . . ?
C00L C00K H00K 119.8 . . ?
C00K C00L C00G 121.4(2) . . ?
C00K C00L C00V 117.5(2) . . ?
C00G C00L C00V 121.1(2) . . ?
C00T C00N C00Z 118.6(3) . . ?
C00T C00N C00I 122.3(2) . . ?
C00Z C00N C00I 119.1(2) . . ?
N005 C00O C00W 119.9(2) . . ?
N005 C00O C00D 112.6(2) . . ?
C00W C00O C00D 127.4(2) . . ?
C00X C00P C011 119.4(3) . . ?
C00X C00P C00G 120.4(3) . . ?
C011 C00P C00G 120.3(3) . . ?
N00R C00Q C00F 174.3(3) . . ?
C010 C00S C00Y 120.1(2) . . ?
C010 C00S N2 120.8(2) . . ?
C00Y C00S N2 119.1(2) . . ?
C00N C00T C016 120.1(4) . . ?
C00N C00T H00T 120.0 . . ?
C016 C00T H00T 120.0 . . ?
O00H C00U O1 124.0(3) . . ?
O00H C00U C00E 122.7(3) . . ?
O1 C00U C00E 113.3(3) . . ?
O006 C00V O1M 122.9(3) . . ?
O006 C00V C00L 126.7(3) . . ?
O1M C00V C00L 110.4(2) . . ?
C00O C00W H00A 109.5 . . ?
C00O C00W H00B 109.5 . . ?
H00A C00W H00B 109.5 . . ?
C00O C00W H00C 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C014 C00X C00P 119.7(4) . . ?
C014 C00X H00X 120.2 . . ?
C00P C00X H00X 120.2 . . ?
C012 C00Y C00S 120.1(3) . . ?
C012 C00Y H00Y 119.9 . . ?
C00S C00Y H00Y 119.9 . . ?
C00N C00Z C018 120.8(4) . . ?
C00N C00Z H00Z 119.6 . . ?
C018 C00Z H00Z 119.6 . . ?
C00S C010 C017 118.8(3) . . ?
C00S C010 H010 120.6 . . ?
C017 C010 H010 120.6 . . ?
C019 C011 C00P 119.6(4) . . ?
C019 C011 H011 120.2 . . ?
C00P C011 H011 120.2 . . ?
C013 C012 C00Y 120.7(3) . . ?
C013 C012 H012 119.7 . . ?
C00Y C012 H012 119.7 . . ?
C012 C013 C017 119.6(3) . . ?
C012 C013 H013 120.2 . . ?
C017 C013 H013 120.2 . . ?
C01A C014 C00X 120.5(4) . . ?
C01A C014 H014 119.8 . . ?
C00X C014 H014 119.8 . . ?
C018 C015 C016 119.4(3) . . ?
C018 C015 H015 120.3 . . ?
C016 C015 H015 120.3 . . ?
C015 C016 C00T 120.8(4) . . ?
C015 C016 H016 119.6 . . ?
C00T C016 H016 119.6 . . ?
C013 C017 C010 120.7(3) . . ?
C013 C017 H017 119.6 . . ?
C010 C017 H017 119.6 . . ?
C015 C018 C00Z 120.3(4) . . ?
C015 C018 H018 119.9 . . ?
C00Z C018 H018 119.9 . . ?
C01A C019 C011 120.7(4) . . ?
C01A C019 H019 119.6 . . ?
C011 C019 H019 119.6 . . ?
C019 C01A C014 120.1(4) . . ?
C019 C01A H01A 119.9 . . ?
C014 C01A H01A 119.9 . . ?
C1 C01B C2 129.3(8) . . ?
C1 C01B O1M 102.0(5) . . ?
C2 C01B O1M 108.2(6) . . ?
C00V O1M C01B 118.3(3) . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050

