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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20211208P_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2174676'
loop_
_audit_author_name
_audit_author_address
Puyiru
;Chengdu University of TCM, China
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2023-01-03 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 H35 Cl N4 O3'
_chemical_formula_weight         667.18

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'
Cl Cl 0.3639 0.7018 '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                   8.8579(3)
_cell_length_b                   13.7635(4)
_cell_length_c                   15.4124(5)
_cell_angle_alpha                67.2540(10)
_cell_angle_beta                 77.6200(10)
_cell_angle_gamma                84.5570(10)
_cell_volume                     1692.44(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      67.90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.365
_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      298(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            51591
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         68.399
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6198
_reflns_number_gt                5313
_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)+(0.0847P)²+0.4821P] 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_number_reflns         6198
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Cl01 Cl -0.32420(7) 0.00261(7) 0.96805(5) 0.0935(2) Uani 1 1 d . . . . .
H1 H 0.680(3) 0.2028(19) 0.3296(16) 0.064(6) Uiso 1 1 d . . . . .
O002 O 0.51922(15) 0.38124(9) 0.10524(8) 0.0484(3) Uani 1 1 d . . . . .
O003 O 0.51159(15) 0.24082(10) 0.50452(8) 0.0521(3) Uani 1 1 d . . . . .
N004 N 0.35937(16) 0.11242(10) 0.50323(9) 0.0391(3) Uani 1 1 d . . . . .
N005 N 0.40821(15) 0.35681(10) 0.31874(9) 0.0367(3) Uani 1 1 d . . . . .
O006 O 0.25328(18) -0.03340(10) 0.62439(10) 0.0626(4) Uani 1 1 d . . . . .
N007 N 0.62364(17) 0.25487(11) 0.30113(10) 0.0410(3) Uani 1 1 d . . . . .
N008 N 0.51998(17) 0.55222(11) 0.09261(10) 0.0447(3) Uani 1 1 d . . . . .
H008 H 0.521103 0.582312 0.032099 0.054 Uiso 1 1 calc R U . . .
C009 C 0.36943(19) 0.16853(13) 0.34000(12) 0.0409(4) Uani 1 1 d . . . . .
C00A C 0.46333(18) 0.24707(12) 0.35104(11) 0.0376(3) Uani 1 1 d . . . . .
C00B C 0.67457(18) 0.36138(12) 0.27826(11) 0.0371(3) Uani 1 1 d . . . . .
H00C H 0.686414 0.367309 0.337794 0.044 Uiso 1 1 calc R U . . .
C00C C 0.52813(18) 0.42518(12) 0.24683(10) 0.0361(3) Uani 1 1 d . . . . .
C00D C 0.13655(18) 0.34716(13) 0.40310(12) 0.0415(4) Uani 1 1 d . . . . .
C00E C 0.45014(18) 0.20372(12) 0.46215(11) 0.0383(3) Uani 1 1 d . . . . .
C00F C 0.30741(19) 0.09393(13) 0.42879(12) 0.0409(4) Uani 1 1 d . . . . .
C00G C 0.52251(18) 0.44673(12) 0.14036(11) 0.0383(3) Uani 1 1 d . . . . .
C00H C 0.51757(18) 0.53531(12) 0.24607(11) 0.0391(3) Uani 1 1 d . . . . .
C00I C 0.82597(19) 0.39051(13) 0.20739(11) 0.0394(3) Uani 1 1 d . . . . .
C00J C 0.89045(19) 0.48784(14) 0.18518(12) 0.0436(4) Uani 1 1 d . . . . .
H00J H 0.837300 0.533806 0.212561 0.052 Uiso 1 1 calc R U . . .
C00K C 0.5153(2) 0.60696(13) 0.15348(12) 0.0439(4) Uani 1 1 d . . . . .
C00L C 0.3278(2) 0.04513(13) 0.60053(12) 0.0430(4) Uani 1 1 d . . . . .
C00M C 0.1593(2) 0.37710(14) 0.47571(12) 0.0461(4) Uani 1 1 d . . . . .
H00M H 0.249103 0.412477 0.466977 0.055 Uiso 1 1 calc R U . . .
C00N C 1.0320(2) 0.51814(15) 0.12326(12) 0.0491(4) Uani 1 1 d . . . . .
C00O C 0.24790(19) 0.38039(14) 0.30833(11) 0.0425(4) Uani 1 1 d . . . . .
H00D H 0.222304 0.344741 0.270110 0.051 Uiso 1 1 calc R U . . .
H00E H 0.236095 0.455570 0.274118 0.051 Uiso 1 1 calc R U . . .
C00P C 0.1734(2) 0.00024(14) 0.81851(12) 0.0480(4) Uani 1 1 d . . . . .
C00Q C 0.5095(2) 0.57019(14) 0.31944(13) 0.0475(4) Uani 1 1 d . . . . .
H00Q H 0.510195 0.522442 0.381608 0.057 Uiso 1 1 calc R U . . .
C00R C 0.3350(2) 0.16741(15) 0.25693(14) 0.0525(4) Uani 1 1 d . . . . .
H00R H 0.377780 0.216552 0.197269 0.063 Uiso 1 1 calc R U . . .
C00S C 0.3914(2) 0.07252(15) 0.67065(12) 0.0495(4) Uani 1 1 d . . . . .
H00F H 0.356718 0.142956 0.666296 0.059 Uiso 1 1 calc R U . . .
H00G H 0.503407 0.072706 0.653767 0.059 Uiso 1 1 calc R U . . .
C00T C 0.9074(2) 0.32171(15) 0.16786(13) 0.0503(4) Uani 1 1 d . . . . .
H00T H 0.866844 0.256219 0.182018 0.060 Uiso 1 1 calc R U . . .
C00U C 0.2070(2) 0.01768(15) 0.43713(15) 0.0541(4) Uani 1 1 d . . . . .
H00U H 0.164778 -0.032113 0.496570 0.065 Uiso 1 1 calc R U . . .
C00V C 0.1104(2) -0.08480(15) 0.89885(13) 0.0551(5) Uani 1 1 d . . . . .
H00V H 0.172070 -0.143914 0.922380 0.066 Uiso 1 1 calc R U . . .
C00W C 0.0524(2) 0.35593(16) 0.56087(13) 0.0545(5) Uani 1 1 d . . . . .
C00X C 0.0044(2) 0.29142(16) 0.41766(15) 0.0550(5) Uani 1 1 d . . . . .
H00X H -0.011387 0.268369 0.371022 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.3414(2) -0.00451(16) 0.77349(13) 0.0538(4) Uani 1 1 d . . . . .
H00H H 0.365068 -0.075386 0.775106 0.065 Uiso 1 1 calc R U . . .
H00I H 0.403466 0.007843 0.812927 0.065 Uiso 1 1 calc R U . . .
C00Z C 1.1105(2) 0.44762(18) 0.08470(13) 0.0561(5) Uani 1 1 d . . . . .
H00Z H 1.205483 0.466160 0.043237 0.067 Uiso 1 1 calc R U . . .
C010 C -0.0418(3) -0.08419(17) 0.94503(14) 0.0613(5) Uani 1 1 d . . . . .
H010 H -0.081638 -0.142223 0.998766 0.074 Uiso 1 1 calc R U . . .
C011 C 0.5002(3) 0.67778(16) 0.29924(16) 0.0612(5) Uani 1 1 d . . . . .
H011 H 0.494333 0.702537 0.348135 0.073 Uiso 1 1 calc R U . . .
C012 C 1.0502(2) 0.35085(18) 0.10683(14) 0.0578(5) Uani 1 1 d . . . . .
H012 H 1.105204 0.304240 0.080838 0.069 Uiso 1 1 calc R U . . .
C013 C -0.1327(2) 0.00222(18) 0.91100(14) 0.0587(5) Uani 1 1 d . . . . .
C014 C 0.1724(3) 0.01899(18) 0.35304(17) 0.0650(6) Uani 1 1 d . . . . .
H014 H 0.104536 -0.030617 0.356585 0.078 Uiso 1 1 calc R U . . .
C015 C 0.5067(3) 0.71415(15) 0.13190(16) 0.0644(5) Uani 1 1 d . . . . .
H015 H 0.505643 0.761877 0.069768 0.077 Uiso 1 1 calc R U . . .
C016 C 0.2353(3) 0.09146(18) 0.26461(16) 0.0643(5) Uani 1 1 d . . . . .
H016 H 0.210841 0.089475 0.209578 0.077 Uiso 1 1 calc R U . . .
C017 C 0.0764(3) 0.08564(17) 0.78560(15) 0.0667(6) Uani 1 1 d . . . . .
H017 H 0.114392 0.143513 0.731144 0.080 Uiso 1 1 calc R U . . .
C018 C 0.4998(3) 0.74789(16) 0.20687(18) 0.0703(6) Uani 1 1 d . . . . .
H018 H 0.494789 0.819747 0.194291 0.084 Uiso 1 1 calc R U . . .
C019 C -0.0798(2) 0.3021(2) 0.57213(16) 0.0688(6) Uani 1 1 d . . . . .
H019 H -0.153589 0.287277 0.628329 0.083 Uiso 1 1 calc R U . . .
C01A C 1.0989(3) 0.62326(18) 0.09933(17) 0.0679(6) Uani 1 1 d . . . . .
H01A H 1.149681 0.650483 0.033199 0.102 Uiso 1 1 calc R U . . .
H01B H 1.172366 0.615764 0.139221 0.102 Uiso 1 1 calc R U . . .
H01C H 1.017675 0.671005 0.110219 0.102 Uiso 1 1 calc R U . . .
C01B C -0.0758(3) 0.08728(19) 0.83156(17) 0.0717(6) Uani 1 1 d . . . . .
H01D H -0.138739 0.145839 0.808484 0.086 Uiso 1 1 calc R U . . .
C01C C -0.1038(2) 0.2704(2) 0.50223(18) 0.0712(6) Uani 1 1 d . . . . .
H01E H -0.193373 0.234500 0.511503 0.085 Uiso 1 1 calc R U . . .
C01D C 0.0791(3) 0.3928(2) 0.63631(17) 0.0784(7) Uani 1 1 d . . . . .
H01F H 0.110099 0.465119 0.606835 0.118 Uiso 1 1 calc R U . . .
H01G H 0.158991 0.350338 0.667383 0.118 Uiso 1 1 calc R U . . .
H01H H -0.014622 0.386396 0.682854 0.118 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
Cl01 C013 1.736(2) . ?
O002 C00G 1.223(2) . ?
O003 C00E 1.203(2) . ?
N004 C00L 1.407(2) . ?
N004 C00E 1.409(2) . ?
N004 C00F 1.438(2) . ?
N005 C00O 1.455(2) . ?
N005 C00C 1.4562(19) . ?
N005 C00A 1.466(2) . ?
O006 C00L 1.209(2) . ?
N007 C00A 1.455(2) . ?
N007 C00B 1.461(2) . ?
N007 H1 0.86(2) . ?
N008 C00G 1.351(2) . ?
N008 C00K 1.405(2) . ?
N008 H008 0.8600 . ?
C009 C00R 1.384(2) . ?
C009 C00F 1.388(2) . ?
C009 C00A 1.504(2) . ?
C00A C00E 1.562(2) . ?
C00B C00I 1.513(2) . ?
C00B C00C 1.553(2) . ?
C00B H00C 0.9800 . ?
C00C C00H 1.505(2) . ?
C00C C00G 1.562(2) . ?
C00D C00M 1.390(2) . ?
C00D C00X 1.391(3) . ?
C00D C00O 1.506(2) . ?
C00F C00U 1.390(2) . ?
C00H C00Q 1.376(2) . ?
C00H C00K 1.389(2) . ?
C00I C00T 1.384(2) . ?
C00I C00J 1.394(2) . ?
C00J C00N 1.391(2) . ?
C00J H00J 0.9300 . ?
C00K C015 1.379(3) . ?
C00L C00S 1.498(2) . ?
C00M C00W 1.389(3) . ?
C00M H00M 0.9300 . ?
C00N C00Z 1.386(3) . ?
C00N C01A 1.496(3) . ?
C00O H00D 0.9700 . ?
C00O H00E 0.9700 . ?
C00P C017 1.382(3) . ?
C00P C00V 1.386(3) . ?
C00P C00Y 1.508(3) . ?
C00Q C011 1.388(3) . ?
C00Q H00Q 0.9300 . ?
C00R C016 1.386(3) . ?
C00R H00R 0.9300 . ?
C00S C00Y 1.523(2) . ?
C00S H00F 0.9700 . ?
C00S H00G 0.9700 . ?
C00T C012 1.393(3) . ?
C00T H00T 0.9300 . ?
C00U C014 1.388(3) . ?
C00U H00U 0.9300 . ?
C00V C010 1.384(3) . ?
C00V H00V 0.9300 . ?
C00W C019 1.388(3) . ?
C00W C01D 1.504(3) . ?
C00X C01C 1.388(3) . ?
C00X H00X 0.9300 . ?
C00Y H00H 0.9700 . ?
C00Y H00I 0.9700 . ?
C00Z C012 1.372(3) . ?
C00Z H00Z 0.9300 . ?
C010 C013 1.362(3) . ?
C010 H010 0.9300 . ?
C011 C018 1.377(3) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 C01B 1.365(3) . ?
C014 C016 1.376(3) . ?
C014 H014 0.9300 . ?
C015 C018 1.391(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 C01B 1.385(3) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 C01C 1.370(4) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9600 . ?
C01A H01B 0.9600 . ?
C01A H01C 0.9600 . ?
C01B H01D 0.9300 . ?
C01C H01E 0.9300 . ?
C01D H01F 0.9600 . ?
C01D H01G 0.9600 . ?
C01D H01H 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
C00L N004 C00E 126.91(14) . . ?
C00L N004 C00F 123.76(13) . . ?
C00E N004 C00F 109.26(12) . . ?
C00O N005 C00C 118.64(12) . . ?
C00O N005 C00A 119.69(13) . . ?
C00C N005 C00A 110.20(12) . . ?
C00A N007 C00B 107.50(12) . . ?
C00A N007 H1 113.0(15) . . ?
C00B N007 H1 117.9(15) . . ?
C00G N008 C00K 112.02(13) . . ?
C00G N008 H008 124.0 . . ?
C00K N008 H008 124.0 . . ?
C00R C009 C00F 120.55(16) . . ?
C00R C009 C00A 128.51(16) . . ?
C00F C009 C00A 110.84(14) . . ?
N007 C00A N005 103.30(12) . . ?
N007 C00A C009 114.88(13) . . ?
N005 C00A C009 116.83(13) . . ?
N007 C00A C00E 111.68(13) . . ?
N005 C00A C00E 108.78(12) . . ?
C009 C00A C00E 101.49(12) . . ?
N007 C00B C00I 114.06(13) . . ?
N007 C00B C00C 99.82(12) . . ?
C00I C00B C00C 117.30(13) . . ?
N007 C00B H00C 108.4 . . ?
C00I C00B H00C 108.4 . . ?
C00C C00B H00C 108.4 . . ?
N005 C00C C00H 112.82(12) . . ?
N005 C00C C00B 100.10(12) . . ?
C00H C00C C00B 115.02(13) . . ?
N005 C00C C00G 115.65(12) . . ?
C00H C00C C00G 101.44(12) . . ?
C00B C00C C00G 112.49(12) . . ?
C00M C00D C00X 118.71(16) . . ?
C00M C00D C00O 120.48(15) . . ?
C00X C00D C00O 120.69(16) . . ?
O003 C00E N004 126.21(14) . . ?
O003 C00E C00A 125.26(14) . . ?
N004 C00E C00A 108.50(13) . . ?
C009 C00F C00U 121.24(16) . . ?
C009 C00F N004 109.82(13) . . ?
C00U C00F N004 128.91(16) . . ?
O002 C00G N008 125.19(14) . . ?
O002 C00G C00C 127.08(14) . . ?
N008 C00G C00C 107.72(13) . . ?
C00Q C00H C00K 120.26(15) . . ?
C00Q C00H C00C 130.48(15) . . ?
C00K C00H C00C 109.25(13) . . ?
C00T C00I C00J 118.65(16) . . ?
C00T C00I C00B 122.38(15) . . ?
C00J C00I C00B 118.87(14) . . ?
C00N C00J C00I 121.90(17) . . ?
C00N C00J H00J 119.0 . . ?
C00I C00J H00J 119.0 . . ?
C015 C00K C00H 121.63(17) . . ?
C015 C00K N008 128.92(17) . . ?
C00H C00K N008 109.45(14) . . ?
O006 C00L N004 119.24(16) . . ?
O006 C00L C00S 122.36(15) . . ?
N004 C00L C00S 118.38(14) . . ?
C00W C00M C00D 122.17(17) . . ?
C00W C00M H00M 118.9 . . ?
C00D C00M H00M 118.9 . . ?
C00Z C00N C00J 118.07(18) . . ?
C00Z C00N C01A 120.63(18) . . ?
C00J C00N C01A 121.29(18) . . ?
N005 C00O C00D 112.82(13) . . ?
N005 C00O H00D 109.0 . . ?
C00D C00O H00D 109.0 . . ?
N005 C00O H00E 109.0 . . ?
C00D C00O H00E 109.0 . . ?
H00D C00O H00E 107.8 . . ?
C017 C00P C00V 116.85(19) . . ?
C017 C00P C00Y 124.10(17) . . ?
C00V C00P C00Y 119.04(17) . . ?
C00H C00Q C011 118.98(18) . . ?
C00H C00Q H00Q 120.5 . . ?
C011 C00Q H00Q 120.5 . . ?
C009 C00R C016 118.55(18) . . ?
C009 C00R H00R 120.7 . . ?
C016 C00R H00R 120.7 . . ?
C00L C00S C00Y 112.36(15) . . ?
C00L C00S H00F 109.1 . . ?
C00Y C00S H00F 109.1 . . ?
C00L C00S H00G 109.1 . . ?
C00Y C00S H00G 109.1 . . ?
H00F C00S H00G 107.9 . . ?
C00I C00T C012 119.82(18) . . ?
C00I C00T H00T 120.1 . . ?
C012 C00T H00T 120.1 . . ?
C014 C00U C00F 117.20(18) . . ?
C014 C00U H00U 121.4 . . ?
C00F C00U H00U 121.4 . . ?
C010 C00V C00P 121.86(19) . . ?
C010 C00V H00V 119.1 . . ?
C00P C00V H00V 119.1 . . ?
C019 C00W C00M 117.54(19) . . ?
C019 C00W C01D 122.0(2) . . ?
C00M C00W C01D 120.4(2) . . ?
C01C C00X C00D 119.60(19) . . ?
C01C C00X H00X 120.2 . . ?
C00D C00X H00X 120.2 . . ?
C00P C00Y C00S 116.36(16) . . ?
C00P C00Y H00H 108.2 . . ?
C00S C00Y H00H 108.2 . . ?
C00P C00Y H00I 108.2 . . ?
C00S C00Y H00I 108.2 . . ?
H00H C00Y H00I 107.3 . . ?
C012 C00Z C00N 120.92(17) . . ?
C012 C00Z H00Z 119.5 . . ?
C00N C00Z H00Z 119.5 . . ?
C013 C010 C00V 119.34(19) . . ?
C013 C010 H010 120.3 . . ?
C00V C010 H010 120.3 . . ?
C018 C011 C00Q 120.07(19) . . ?
C018 C011 H011 120.0 . . ?
C00Q C011 H011 120.0 . . ?
C00Z C012 C00T 120.63(18) . . ?
C00Z C012 H012 119.7 . . ?
C00T C012 H012 119.7 . . ?
C010 C013 C01B 120.8(2) . . ?
C010 C013 Cl01 119.43(16) . . ?
C01B C013 Cl01 119.81(18) . . ?
C016 C014 C00U 121.97(18) . . ?
C016 C014 H014 119.0 . . ?
C00U C014 H014 119.0 . . ?
C00K C015 C018 117.25(19) . . ?
C00K C015 H015 121.4 . . ?
C018 C015 H015 121.4 . . ?
C014 C016 C00R 120.46(18) . . ?
C014 C016 H016 119.8 . . ?
C00R C016 H016 119.8 . . ?
C00P C017 C01B 121.75(19) . . ?
C00P C017 H017 119.1 . . ?
C01B C017 H017 119.1 . . ?
C011 C018 C015 121.80(19) . . ?
C011 C018 H018 119.1 . . ?
C015 C018 H018 119.1 . . ?
C01C C019 C00W 121.40(19) . . ?
C01C C019 H019 119.3 . . ?
C00W C019 H019 119.3 . . ?
C00N C01A H01A 109.5 . . ?
C00N C01A H01B 109.5 . . ?
H01A C01A H01B 109.5 . . ?
C00N C01A H01C 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C013 C01B C017 119.4(2) . . ?
C013 C01B H01D 120.3 . . ?
C017 C01B H01D 120.3 . . ?
C019 C01C C00X 120.5(2) . . ?
C019 C01C H01E 119.7 . . ?
C00X C01C H01E 119.7 . . ?
C00W C01D H01F 109.5 . . ?
C00W C01D H01G 109.5 . . ?
H01F C01D H01G 109.5 . . ?
C00W C01D H01H 109.5 . . ?
H01F C01D H01H 109.5 . . ?
H01G C01D H01H 109.5 . . ?

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.046

