# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_zyh002
_database_code_depnum_ccdc_archive 'CCDC 2040065'
loop_
_audit_author_name
_audit_author_address
'Yajun Li'
;Fujian Institute of Research on the Structure of Matter(FJIRSM)
China
;
_audit_update_record             
;
2020-11-07 deposited with the CCDC.	2020-12-22 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         'C20 H21 N O2'
_chemical_formula_sum            'C20 H21 N O2'
_chemical_formula_weight         307.38

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           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                   9.4303(5)
_cell_length_b                   19.9537(11)
_cell_length_c                   9.8206(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.9060(10)
_cell_angle_gamma                90
_cell_volume                     1714.51(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      4.43
_cell_measurement_theta_max      72.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.605
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            32674
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.432
_diffrn_reflns_theta_max         72.480
_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 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6739
_reflns_number_gt                6709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.997

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0338P)²+0.5102P] 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       0.0041(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3177 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6739
_refine_ls_number_parameters     441
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.59221(17) 0.37781(8) 0.21143(17) 0.0252(3) Uani 1 1 d . . . . .
O002 O 0.6675(2) 0.48427(8) 0.2117(2) 0.0339(4) Uani 1 1 d . . . . .
O003 O 0.3494(2) 0.52557(9) 0.3165(2) 0.0394(4) Uani 1 1 d . . . . .
O4 O 0.40102(19) 0.63522(10) 0.3096(2) 0.0407(5) Uani 1 1 d . . . . .
N005 N 0.3689(3) 0.25662(11) 0.3044(2) 0.0352(5) Uani 1 1 d . . . . .
N006 N 0.6300(3) 0.74499(12) 0.2003(3) 0.0379(5) Uani 1 1 d . . . . .
C008 C 0.3566(2) 0.29153(11) 0.2088(2) 0.0234(4) Uani 1 1 d . . . . .
C009 C 0.3402(2) 0.33571(11) 0.0838(2) 0.0204(4) Uani 1 1 d . . . . .
H009 H 0.380054 0.310996 0.016935 0.025 Uiso 1 1 calc R U . . .
C00A C 0.0658(3) 0.35871(12) 0.0613(2) 0.0239(4) Uani 1 1 d . . . . .
H00A H 0.096618 0.353400 0.164495 0.029 Uiso 1 1 calc R U . . .
C00B C 0.1736(2) 0.35294(10) -0.0033(2) 0.0198(4) Uani 1 1 d . . . . .
C00C C -0.1363(2) 0.38084(10) -0.1745(2) 0.0197(4) Uani 1 1 d . . . . .
C00D C 0.0437(3) 0.54851(11) 0.1201(2) 0.0287(5) Uani 1 1 d . . . . .
H00D H 0.073224 0.503097 0.143031 0.034 Uiso 1 1 calc R U . . .
C00E C 0.1253(2) 0.36262(12) -0.1545(2) 0.0253(5) Uani 1 1 d . . . . .
H00E H 0.197141 0.359429 -0.200936 0.030 Uiso 1 1 calc R U . . .
C00F C 0.8852(3) 0.33242(12) 0.3517(2) 0.0254(5) Uani 1 1 d . . . . .
H00F H 0.804446 0.300811 0.315310 0.030 Uiso 1 1 calc R U . . .
C00G C -0.0867(3) 0.37218(11) -0.0231(2) 0.0237(4) Uani 1 1 d . . . . .
H00G H -0.158399 0.375541 0.023472 0.028 Uiso 1 1 calc R U . . .
C00H C 1.0339(3) 0.31067(12) 0.4276(3) 0.0297(5) Uani 1 1 d . . . . .
H00H H 1.054778 0.264102 0.442773 0.036 Uiso 1 1 calc R U . . .
C00I C -0.0258(3) 0.37677(12) -0.2375(2) 0.0255(5) Uani 1 1 d . . . . .
H00I H -0.055452 0.383934 -0.340034 0.031 Uiso 1 1 calc R U . . .
C00J C -0.1069(3) 0.56420(14) 0.0344(3) 0.0358(6) Uani 1 1 d . . . . .
H00J H -0.180564 0.529490 -0.000725 0.043 Uiso 1 1 calc R U . . .
C00K C 0.6470(3) 0.70004(13) 0.2738(3) 0.0288(5) Uani 1 1 d . . . . .
C00L C -0.3050(2) 0.39322(11) -0.2731(2) 0.0233(4) Uani 1 1 d . . . . .
C00M C 0.1511(2) 0.59941(11) 0.1721(2) 0.0214(4) Uani 1 1 d . . . . .
C00N C 1.1217(3) 0.42424(14) 0.4599(3) 0.0311(5) Uani 1 1 d . . . . .
H00N H 1.202661 0.455701 0.497455 0.037 Uiso 1 1 calc R U . . .
C00O C 0.9738(3) 0.44661(12) 0.3838(2) 0.0266(5) Uani 1 1 d . . . . .
H00O H 0.953681 0.493250 0.369025 0.032 Uiso 1 1 calc R U . . .
C00P C 0.6978(3) 0.42672(11) 0.2460(2) 0.0237(4) Uani 1 1 d . . . . .
C00Q C 0.8550(2) 0.40062(11) 0.3291(2) 0.0216(4) Uani 1 1 d . . . . .
C00R C 0.1076(3) 0.66575(12) 0.1371(3) 0.0295(5) Uani 1 1 d . . . . .
H00R H 0.180667 0.700692 0.172511 0.035 Uiso 1 1 calc R U . . .
C00S C -0.1496(3) 0.63018(16) 0.0003(3) 0.0385(6) Uani 1 1 d . . . . .
H00S H -0.252731 0.640834 -0.057748 0.046 Uiso 1 1 calc R U . . .
C00T C -0.4078(2) 0.39957(13) -0.1842(3) 0.0296(5) Uani 1 1 d . . . . .
H00B H -0.513294 0.407839 -0.250903 0.044 Uiso 1 1 calc R U . . .
H00C H -0.372382 0.436985 -0.115055 0.044 Uiso 1 1 calc R U . . .
H00K H -0.403335 0.357959 -0.129738 0.044 Uiso 1 1 calc R U . . .
C00U C -0.3171(3) 0.45836(13) -0.3603(3) 0.0318(5) Uani 1 1 d . . . . .
H00L H -0.253278 0.454828 -0.419100 0.048 Uiso 1 1 calc R U . . .
H00M H -0.282121 0.496128 -0.292126 0.048 Uiso 1 1 calc R U . . .
H00P H -0.423737 0.465635 -0.425310 0.048 Uiso 1 1 calc R U . . .
C00V C -0.3620(3) 0.33434(14) -0.3799(3) 0.0327(5) Uani 1 1 d . . . . .
H00Q H -0.467587 0.342747 -0.446162 0.049 Uiso 1 1 calc R U . . .
H00T H -0.357756 0.293045 -0.324460 0.049 Uiso 1 1 calc R U . . .
H00U H -0.296953 0.329573 -0.437258 0.049 Uiso 1 1 calc R U . . .
C00W C 1.3526(3) 0.66570(14) 0.8816(3) 0.0350(6) Uani 1 1 d . . . . .
H00V H 1.353878 0.706304 0.825931 0.053 Uiso 1 1 calc R U . . .
H00W H 1.455110 0.657507 0.954885 0.053 Uiso 1 1 calc R U . . .
H00X H 1.280383 0.671575 0.931086 0.053 Uiso 1 1 calc R U . . .
C00X C 1.1520(3) 0.35670(14) 0.4813(2) 0.0294(5) Uani 1 1 d . . . . .
H00Y H 1.253573 0.341663 0.532872 0.035 Uiso 1 1 calc R U . . .
C00Y C 1.1004(3) 0.62624(13) 0.5187(2) 0.0327(5) Uani 1 1 d . . . . .
H00Z H 1.179581 0.627297 0.480837 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.3087(3) 0.58118(12) 0.2713(2) 0.0263(5) Uani 1 1 d . . . . .
C010 C 1.3115(3) 0.54188(14) 0.8660(3) 0.0373(6) Uani 1 1 d . . . . .
H01A H 1.279441 0.503301 0.799725 0.056 Uiso 1 1 calc R U . . .
H01B H 1.243709 0.546393 0.920624 0.056 Uiso 1 1 calc R U . . .
H01C H 1.416734 0.535160 0.934954 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4360(2) 0.39883(12) 0.1352(2) 0.0258(5) Uani 1 1 d . . . . .
H10A H 0.427981 0.427325 0.050106 0.031 Uiso 1 1 calc R U . . .
H10B H 0.399883 0.424944 0.201704 0.031 Uiso 1 1 calc R U . . .
C011 C 1.1383(3) 0.61634(11) 0.6684(2) 0.0240(4) Uani 1 1 d . . . . .
C012 C 0.8337(3) 0.63279(13) 0.4730(3) 0.0373(6) Uani 1 1 d . . . . .
C013 C -0.0424(3) 0.68072(13) 0.0506(3) 0.0399(6) Uani 1 1 d . . . . .
H013 H -0.071858 0.725989 0.025588 0.048 Uiso 1 1 calc R U . . .
C014 C 1.3029(3) 0.60563(12) 0.7763(2) 0.0262(5) Uani 1 1 d . . . . .
C015 C 0.9497(3) 0.63461(14) 0.4231(3) 0.0367(6) Uani 1 1 d . . . . .
H015 H 0.927788 0.641700 0.321614 0.044 Uiso 1 1 calc R U . . .
C016 C 1.4147(3) 0.59855(14) 0.6971(3) 0.0346(6) Uani 1 1 d . . . . .
H01D H 1.380206 0.562497 0.624325 0.052 Uiso 1 1 calc R U . . .
H01E H 1.516754 0.587869 0.768627 0.052 Uiso 1 1 calc R U . . .
H01F H 1.418724 0.640761 0.647612 0.052 Uiso 1 1 calc R U . . .
C017 C 0.8682(3) 0.62536(16) 0.6239(3) 0.0440(7) Uani 1 1 d . . . . .
H017 H 0.788514 0.626007 0.661118 0.053 Uiso 1 1 calc R U . . .
C018 C 1.0193(3) 0.61703(14) 0.7193(3) 0.0353(6) Uani 1 1 d . . . . .
H018 H 1.041386 0.611716 0.821303 0.042 Uiso 1 1 calc R U . . .
C1A C 0.5533(3) 0.6311(2) 0.4260(4) 0.0261(9) Uani 0.737(8) 1 d . . P A 1
H1AA H 0.564443 0.588388 0.480221 0.031 Uiso 0.737(8) 1 calc R U P A 1
H1AB H 0.568070 0.668547 0.496253 0.031 Uiso 0.737(8) 1 calc R U P A 1
C2A C 0.6710(3) 0.63518(16) 0.3546(3) 0.0209(8) Uani 0.737(8) 1 d . . P A 1
HA2 H 0.656232 0.597071 0.284474 0.025 Uiso 0.737(8) 1 calc R U P A 1
C1B C 0.5597(10) 0.6004(5) 0.3678(12) 0.024(2) Uani 0.263(8) 1 d . . P A 2
H1BA H 0.572716 0.569916 0.451106 0.029 Uiso 0.263(8) 1 calc R U P A 2
H1BB H 0.581887 0.576363 0.289846 0.029 Uiso 0.263(8) 1 calc R U P A 2
C2B C 0.6508(9) 0.6639(5) 0.4147(10) 0.023(3) Uani 0.263(8) 1 d . . P A 2
HB2 H 0.626312 0.692175 0.487084 0.027 Uiso 0.263(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00P 1.344(3) . ?
O001 C10 1.443(3) . ?
O002 C00P 1.201(3) . ?
O003 C00Z 1.204(3) . ?
O4 C00Z 1.348(3) . ?
O4 C1A 1.467(3) . ?
O4 C1B 1.553(9) . ?
N005 C008 1.140(3) . ?
N006 C00K 1.125(3) . ?
C008 C009 1.471(3) . ?
C009 C00B 1.522(3) . ?
C009 C10 1.522(3) . ?
C009 H009 1.0000 . ?
C00A C00B 1.389(3) . ?
C00A C00G 1.392(3) . ?
C00A H00A 0.9500 . ?
C00B C00E 1.394(3) . ?
C00C C00G 1.392(3) . ?
C00C C00I 1.399(3) . ?
C00C C00L 1.543(3) . ?
C00D C00J 1.390(4) . ?
C00D C00M 1.390(3) . ?
C00D H00D 0.9500 . ?
C00E C00I 1.381(3) . ?
C00E H00E 0.9500 . ?
C00F C00H 1.389(3) . ?
C00F C00Q 1.391(3) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00H C00X 1.387(4) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J C00S 1.381(4) . ?
C00J H00J 0.9500 . ?
C00K C2A 1.490(4) . ?
C00K C2B 1.549(9) . ?
C00L C00T 1.532(3) . ?
C00L C00V 1.533(3) . ?
C00L C00U 1.537(3) . ?
C00M C00R 1.390(3) . ?
C00M C00Z 1.486(3) . ?
C00N C00X 1.377(4) . ?
C00N C00O 1.388(4) . ?
C00N H00N 0.9500 . ?
C00O C00Q 1.392(3) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.494(3) . ?
C00R C013 1.384(3) . ?
C00R H00R 0.9500 . ?
C00S C013 1.382(4) . ?
C00S H00S 0.9500 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00T H00K 0.9800 . ?
C00U H00L 0.9800 . ?
C00U H00M 0.9800 . ?
C00U H00P 0.9800 . ?
C00V H00Q 0.9800 . ?
C00V H00T 0.9800 . ?
C00V H00U 0.9800 . ?
C00W C014 1.538(3) . ?
C00W H00V 0.9800 . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00X H00Y 0.9500 . ?
C00Y C015 1.390(3) . ?
C00Y C011 1.391(3) . ?
C00Y H00Z 0.9500 . ?
C010 C014 1.532(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C011 C018 1.389(3) . ?
C011 C014 1.534(3) . ?
C012 C015 1.356(4) . ?
C012 C017 1.402(4) . ?
C012 C2A 1.542(3) . ?
C012 C2B 1.718(9) . ?
C013 H013 0.9500 . ?
C014 C016 1.532(3) . ?
C015 H015 0.9500 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 C018 1.393(3) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C1A C2A 1.521(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A HA2 1.0000 . ?
C1B C2B 1.502(14) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B HB2 1.0000 . ?

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
C00P O001 C10 115.87(17) . . ?
C00Z O4 C1A 121.0(2) . . ?
C00Z O4 C1B 100.3(4) . . ?
N005 C008 C009 179.1(3) . . ?
C008 C009 C00B 111.69(17) . . ?
C008 C009 C10 110.78(17) . . ?
C00B C009 C10 111.09(17) . . ?
C008 C009 H009 107.7 . . ?
C00B C009 H009 107.7 . . ?
C10 C009 H009 107.7 . . ?
C00B C00A C00G 120.86(19) . . ?
C00B C00A H00A 119.6 . . ?
C00G C00A H00A 119.6 . . ?
C00A C00B C00E 118.07(19) . . ?
C00A C00B C009 122.66(18) . . ?
C00E C00B C009 119.27(18) . . ?
C00G C00C C00I 117.14(18) . . ?
C00G C00C C00L 123.15(18) . . ?
C00I C00C C00L 119.71(18) . . ?
C00J C00D C00M 119.9(2) . . ?
C00J C00D H00D 120.1 . . ?
C00M C00D H00D 120.1 . . ?
C00I C00E C00B 120.83(19) . . ?
C00I C00E H00E 119.6 . . ?
C00B C00E H00E 119.6 . . ?
C00H C00F C00Q 119.8(2) . . ?
C00H C00F H00F 120.1 . . ?
C00Q C00F H00F 120.1 . . ?
C00C C00G C00A 121.39(19) . . ?
C00C C00G H00G 119.3 . . ?
C00A C00G H00G 119.3 . . ?
C00X C00H C00F 120.2(2) . . ?
C00X C00H H00H 119.9 . . ?
C00F C00H H00H 119.9 . . ?
C00E C00I C00C 121.68(19) . . ?
C00E C00I H00I 119.2 . . ?
C00C C00I H00I 119.2 . . ?
C00S C00J C00D 120.1(2) . . ?
C00S C00J H00J 120.0 . . ?
C00D C00J H00J 120.0 . . ?
N006 C00K C2A 172.3(3) . . ?
N006 C00K C2B 153.5(5) . . ?
C00T C00L C00V 108.58(19) . . ?
C00T C00L C00U 108.43(19) . . ?
C00V C00L C00U 109.42(19) . . ?
C00T C00L C00C 112.28(17) . . ?
C00V C00L C00C 108.83(18) . . ?
C00U C00L C00C 109.27(18) . . ?
C00D C00M C00R 119.8(2) . . ?
C00D C00M C00Z 118.4(2) . . ?
C00R C00M C00Z 121.7(2) . . ?
C00X C00N C00O 120.4(2) . . ?
C00X C00N H00N 119.8 . . ?
C00O C00N H00N 119.8 . . ?
C00N C00O C00Q 119.9(2) . . ?
C00N C00O H00O 120.1 . . ?
C00Q C00O H00O 120.1 . . ?
O002 C00P O001 123.2(2) . . ?
O002 C00P C00Q 124.8(2) . . ?
O001 C00P C00Q 112.04(18) . . ?
C00F C00Q C00O 119.7(2) . . ?
C00F C00Q C00P 122.0(2) . . ?
C00O C00Q C00P 118.2(2) . . ?
C013 C00R C00M 119.8(2) . . ?
C013 C00R H00R 120.1 . . ?
C00M C00R H00R 120.1 . . ?
C00J C00S C013 120.1(2) . . ?
C00J C00S H00S 120.0 . . ?
C013 C00S H00S 120.0 . . ?
C00L C00T H00B 109.5 . . ?
C00L C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C00L C00T H00K 109.5 . . ?
H00B C00T H00K 109.5 . . ?
H00C C00T H00K 109.5 . . ?
C00L C00U H00L 109.5 . . ?
C00L C00U H00M 109.5 . . ?
H00L C00U H00M 109.5 . . ?
C00L C00U H00P 109.5 . . ?
H00L C00U H00P 109.5 . . ?
H00M C00U H00P 109.5 . . ?
C00L C00V H00Q 109.5 . . ?
C00L C00V H00T 109.5 . . ?
H00Q C00V H00T 109.5 . . ?
C00L C00V H00U 109.5 . . ?
H00Q C00V H00U 109.5 . . ?
H00T C00V H00U 109.5 . . ?
C014 C00W H00V 109.5 . . ?
C014 C00W H00W 109.5 . . ?
H00V C00W H00W 109.5 . . ?
C014 C00W H00X 109.5 . . ?
H00V C00W H00X 109.5 . . ?
H00W C00W H00X 109.5 . . ?
C00N C00X C00H 119.9(2) . . ?
C00N C00X H00Y 120.0 . . ?
C00H C00X H00Y 120.0 . . ?
C015 C00Y C011 121.7(2) . . ?
C015 C00Y H00Z 119.2 . . ?
C011 C00Y H00Z 119.2 . . ?
O003 C00Z O4 123.4(2) . . ?
O003 C00Z C00M 124.8(2) . . ?
O4 C00Z C00M 111.75(19) . . ?
C014 C010 H01A 109.5 . . ?
C014 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C014 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O001 C10 C009 107.21(17) . . ?
O001 C10 H10A 110.3 . . ?
C009 C10 H10A 110.3 . . ?
O001 C10 H10B 110.3 . . ?
C009 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C018 C011 C00Y 117.1(2) . . ?
C018 C011 C014 119.9(2) . . ?
C00Y C011 C014 123.0(2) . . ?
C015 C012 C017 119.0(2) . . ?
C015 C012 C2A 115.9(2) . . ?
C017 C012 C2A 125.0(2) . . ?
C015 C012 C2B 135.7(4) . . ?
C017 C012 C2B 101.4(4) . . ?
C00S C013 C00R 120.4(2) . . ?
C00S C013 H013 119.8 . . ?
C00R C013 H013 119.8 . . ?
C010 C014 C016 108.5(2) . . ?
C010 C014 C011 109.60(19) . . ?
C016 C014 C011 111.90(19) . . ?
C010 C014 C00W 108.8(2) . . ?
C016 C014 C00W 108.6(2) . . ?
C011 C014 C00W 109.38(19) . . ?
C012 C015 C00Y 120.8(2) . . ?
C012 C015 H015 119.6 . . ?
C00Y C015 H015 119.6 . . ?
C014 C016 H01D 109.5 . . ?
C014 C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C014 C016 H01F 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C018 C017 C012 119.9(2) . . ?
C018 C017 H017 120.0 . . ?
C012 C017 H017 120.0 . . ?
C011 C018 C017 121.4(2) . . ?
C011 C018 H018 119.3 . . ?
C017 C018 H018 119.3 . . ?
O4 C1A C2A 107.9(3) . . ?
O4 C1A H1AA 110.1 . . ?
C2A C1A H1AA 110.1 . . ?
O4 C1A H1AB 110.1 . . ?
C2A C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.4 . . ?
C00K C2A C1A 107.4(3) . . ?
C00K C2A C012 109.8(2) . . ?
C1A C2A C012 110.0(3) . . ?
C00K C2A HA2 109.8 . . ?
C1A C2A HA2 109.8 . . ?
C012 C2A HA2 109.8 . . ?
C2B C1B O4 95.7(7) . . ?
C2B C1B H1BA 112.6 . . ?
O4 C1B H1BA 112.6 . . ?
C2B C1B H1BB 112.6 . . ?
O4 C1B H1BB 112.6 . . ?
H1BA C1B H1BB 110.1 . . ?
C1B C2B C00K 107.4(8) . . ?
C1B C2B C012 100.7(7) . . ?
C00K C2B C012 98.7(5) . . ?
C1B C2B HB2 115.9 . . ?
C00K C2B HB2 115.9 . . ?
C012 C2B HB2 115.9 . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043



