# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_guiz0706
_audit_block_doi                 10.5517/ccdc.csd.cc232y5b
_database_code_depnum_ccdc_archive 'CCDC 1939241'
loop_
_audit_author_name
_audit_author_address
'YongLong Zhao'
;Gui Zhou Medical University
China
;
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H19 N O4'
_chemical_formula_sum            'C20 H19 N O4'
_chemical_formula_weight         337.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4606(4)
_cell_length_b                   16.9137(8)
_cell_length_c                   35.129(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.02(2)
_cell_angle_gamma                90
_cell_volume                     5026.9(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.6700
_cell_measurement_theta_min      2.0970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.115
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  12.00   1.00    5.00    --  -11.59 -77.00 -30.00   84
  2  ω    -17.00  34.00   1.00    5.00    --   11.74 -57.00-180.00   51
  3  ω    -46.00 -15.00   1.00    5.00    --  -11.43 -57.00-180.00   31
  4  ω    -83.00 -32.00   1.00    5.00    --  -11.43 -37.00  60.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0510207000
_diffrn_orient_matrix_UB_12      -0.0095179000
_diffrn_orient_matrix_UB_13      -0.0154351000
_diffrn_orient_matrix_UB_21      -0.0660929000
_diffrn_orient_matrix_UB_22      0.0030737000
_diffrn_orient_matrix_UB_23      0.0122317000
_diffrn_orient_matrix_UB_31      -0.0069223000
_diffrn_orient_matrix_UB_32      0.0407320000
_diffrn_orient_matrix_UB_33      -0.0045032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6349
_reflns_number_total             8834
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+3.2254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C12(H12), C5(H5), C14(H14)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O3 O 0.30763(16) 0.31324(8) 0.38931(4) 0.0165(3) Uani 1 1 d . . . . .
O002 O 0.31483(16) 0.63501(8) 0.38574(4) 0.0177(3) Uani 1 1 d . . . . .
O003 O 0.31452(16) -0.02183(8) 0.39329(4) 0.0171(3) Uani 1 1 d . . . . .
O1 O 0.00151(17) 0.46628(9) 0.44375(5) 0.0225(4) Uani 1 1 d . . . . .
O005 O 0.00476(17) 0.13684(9) 0.44529(5) 0.0216(4) Uani 1 1 d . . . . .
O006 O 0.00520(17) 0.79556(9) 0.43842(5) 0.0228(4) Uani 1 1 d . . . . .
O007 O 0.36759(18) 0.50484(9) 0.43749(5) 0.0241(4) Uani 1 1 d . . . . .
O2 O 0.37637(17) 0.18033(9) 0.43863(4) 0.0219(4) Uani 1 1 d . . . . .
O009 O 0.36559(18) -0.15377(9) 0.44310(5) 0.0235(4) Uani 1 1 d . . . . .
O4 O 0.17821(18) 0.24249(9) 0.34427(4) 0.0232(4) Uani 1 1 d . . . . .
O00B O 0.22023(18) -0.10896(10) 0.35005(5) 0.0286(4) Uani 1 1 d . . . . .
O00C O 0.1874(2) 0.55997(10) 0.34208(5) 0.0321(4) Uani 1 1 d . . . . .
N1 N 0.1409(2) 0.35229(10) 0.43984(5) 0.0157(4) Uani 1 1 d . . . . .
N00E N 0.1439(2) 0.02269(10) 0.44188(5) 0.0161(4) Uani 1 1 d . . . . .
N00F N 0.1484(2) 0.68230(10) 0.43514(5) 0.0173(4) Uani 1 1 d . . . . .
C1 C 0.1997(2) 0.34900(12) 0.47796(6) 0.0155(5) Uani 1 1 d . . . . .
C00H C 0.1996(2) 0.01990(12) 0.48034(6) 0.0158(5) Uani 1 1 d . . . . .
C00I C 0.2886(2) 0.61025(12) 0.48031(6) 0.0174(5) Uani 1 1 d . . . . .
C8 C 0.2018(2) 0.28553(12) 0.41859(6) 0.0151(5) Uani 1 1 d . . . . .
H8 H 0.116510 0.253049 0.408043 0.018 Uiso 1 1 calc R . . . .
C00K C 0.2870(2) -0.04957(12) 0.48646(6) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.2925(2) 0.28159(12) 0.48341(6) 0.0164(5) Uani 1 1 d . . . . .
C00M C 0.2004(2) -0.04600(12) 0.42129(6) 0.0162(5) Uani 1 1 d . . . . .
H00M H 0.113865 -0.076759 0.410128 0.019 Uiso 1 1 calc R . . . .
C00N C 0.0437(2) 0.07893(13) 0.42700(6) 0.0178(5) Uani 1 1 d . . . . .
C19 C 0.0399(2) 0.40854(13) 0.42532(7) 0.0181(5) Uani 1 1 d . . . . .
C7 C 0.3026(2) 0.23891(12) 0.44755(6) 0.0175(5) Uani 1 1 d . . . . .
C00Q C 0.2020(2) 0.67922(12) 0.47369(6) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.2868(3) 0.28457(12) 0.35345(6) 0.0169(5) Uani 1 1 d . . . . .
C00S C 0.2975(2) 0.56541(12) 0.44500(7) 0.0188(5) Uani 1 1 d . . . . .
C00T C 0.2947(2) -0.09384(13) 0.45108(6) 0.0175(5) Uani 1 1 d . . . . .
C00U C 0.3208(3) -0.06360(12) 0.36022(6) 0.0178(5) Uani 1 1 d . . . . .
C00V C 0.4712(2) -0.04430(13) 0.33999(6) 0.0183(5) Uani 1 1 d . . . . .
C3 C 0.3645(3) 0.26594(13) 0.51831(6) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.427734 0.221465 0.521550 0.023 Uiso 1 1 calc R . . . .
C00X C 0.1767(2) 0.73297(13) 0.50283(6) 0.0194(5) Uani 1 1 d . . . . .
H00X H 0.116475 0.778302 0.499063 0.023 Uiso 1 1 calc R . . . .
C00Y C 0.2037(3) 0.61276(12) 0.41496(6) 0.0187(5) Uani 1 1 d . . . . .
H00Y H 0.115648 0.581904 0.404558 0.022 Uiso 1 1 calc R . . . .
C11 C 0.5710(3) 0.29304(13) 0.33337(6) 0.0199(5) Uani 1 1 d . . . . .
C6 C 0.1720(2) 0.40110(13) 0.50766(6) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.108035 0.445374 0.504593 0.023 Uiso 1 1 calc R . . . .
C011 C 0.3569(2) 0.59439(13) 0.51559(6) 0.0201(5) Uani 1 1 d . . . . .
H011 H 0.415698 0.548663 0.519542 0.024 Uiso 1 1 calc R . . . .
C012 C 0.1771(2) 0.07360(13) 0.50941(6) 0.0192(5) Uani 1 1 d . . . . .
H012 H 0.117657 0.119244 0.505811 0.023 Uiso 1 1 calc R . . . .
C013 C 0.2982(3) 0.60061(13) 0.35093(7) 0.0205(5) Uani 1 1 d . . . . .
C10 C 0.4124(3) 0.31528(13) 0.32772(6) 0.0187(5) Uani 1 1 d . . . . .
C015 C 0.4340(3) 0.62221(13) 0.32586(7) 0.0216(5) Uani 1 1 d . . . . .
C016 C 0.3349(3) 0.64841(13) 0.54443(7) 0.0222(5) Uani 1 1 d . . . . .
H016 H 0.379777 0.639631 0.568218 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3398(3) 0.31786(13) 0.54780(7) 0.0213(5) Uani 1 1 d . . . . .
H4 H 0.386556 0.308834 0.571362 0.026 Uiso 1 1 calc R . . . .
C018 C 0.0477(2) 0.73865(13) 0.42009(7) 0.0200(5) Uani 1 1 d . . . . .
C019 C 0.3366(3) -0.01144(14) 0.55065(7) 0.0227(5) Uani 1 1 d . . . . .
H019 H 0.382340 -0.020505 0.574327 0.027 Uiso 1 1 calc R . . . .
C01A C 0.3572(2) -0.06516(13) 0.52163(7) 0.0207(5) Uani 1 1 d . . . . .
H01D H 0.416433 -0.110809 0.525373 0.025 Uiso 1 1 calc R . . . .
C01B C 0.5964(3) -0.09829(14) 0.34143(6) 0.0218(5) Uani 1 1 d . . . . .
C01C C 0.4862(3) 0.02834(13) 0.32143(7) 0.0206(5) Uani 1 1 d . . . . .
C01D C 0.7582(3) -0.00398(14) 0.30652(7) 0.0237(5) Uani 1 1 d . . . . .
C01E C 0.6300(3) 0.04677(14) 0.30465(7) 0.0237(5) Uani 1 1 d . . . . .
H01E H 0.640536 0.094540 0.291793 0.028 Uiso 1 1 calc R . . . .
C01F C 0.7382(3) -0.07609(14) 0.32446(7) 0.0253(6) Uani 1 1 d . . . . .
H01F H 0.822827 -0.111125 0.325202 0.030 Uiso 1 1 calc R . . . .
C01G C 0.2451(3) 0.71635(13) 0.53797(7) 0.0220(5) Uani 1 1 d . . . . .
H01G H 0.230490 0.751836 0.557879 0.026 Uiso 1 1 calc R . . . .
C01H C 0.5404(3) 0.69847(14) 0.27450(7) 0.0255(6) Uani 1 1 d . . . . .
H01H H 0.526157 0.734176 0.254662 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3697(3) 0.36671(13) 0.29807(7) 0.0217(5) Uani 1 1 d . . . . .
C01J C 0.2471(3) 0.05662(14) 0.54445(7) 0.0227(5) Uani 1 1 d . . . . .
H01J H 0.233625 0.092053 0.564432 0.027 Uiso 1 1 calc R . . . .
C01K C 0.4113(3) 0.67611(13) 0.29617(7) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.6850(3) 0.32513(14) 0.30947(7) 0.0237(5) Uani 1 1 d . . . . .
H12 H 0.790098 0.310381 0.312645 0.028 Uiso 1 1 calc R . . . .
C18 C 0.6200(3) 0.23423(14) 0.36350(7) 0.0253(6) Uani 1 1 d . . . . .
H18A H 0.558989 0.242833 0.386158 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.730236 0.240959 0.369140 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.602040 0.181510 0.354342 0.038 Uiso 1 1 calc GR . . . .
C01N C -0.0128(3) 0.06677(14) 0.38675(7) 0.0233(5) Uani 1 1 d . . . . .
H01I H -0.115014 0.090625 0.383698 0.035 Uiso 1 1 calc GR . . . .
H01K H -0.020015 0.011176 0.381526 0.035 Uiso 1 1 calc GR . . . .
H01L H 0.060500 0.090760 0.369393 0.035 Uiso 1 1 calc GR . . . .
C5 C 0.2443(3) 0.38410(13) 0.54233(7) 0.0223(5) Uani 1 1 d . . . . .
H5 H 0.228223 0.418351 0.562676 0.027 Uiso 1 1 calc R . . . .
C01P C 0.6914(3) 0.66885(14) 0.28162(7) 0.0258(6) Uani 1 1 d . . . . .
C01Q C 0.5838(3) 0.58861(14) 0.33291(7) 0.0250(6) Uani 1 1 d . . . . .
C13 C 0.6463(3) 0.37858(14) 0.28102(7) 0.0257(6) Uani 1 1 d . . . . .
C16 C 0.2013(3) 0.39076(14) 0.29018(7) 0.0276(6) Uani 1 1 d . . . . .
H16A H 0.130656 0.353632 0.301895 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.183513 0.391438 0.263189 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.182619 0.442547 0.300417 0.041 Uiso 1 1 calc GR . . . .
C20 C -0.0183(3) 0.39667(14) 0.38525(7) 0.0245(5) Uani 1 1 d . . . . .
H20A H -0.124189 0.416574 0.383074 0.037 Uiso 1 1 calc GR . . . .
H20B H -0.017231 0.341312 0.379224 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.049321 0.424552 0.367894 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.4884(3) 0.39814(14) 0.27543(7) 0.0254(6) Uani 1 1 d . . . . .
H14 H 0.461732 0.433142 0.256045 0.031 Uiso 1 1 calc R . . . .
C01V C 0.7091(3) 0.61324(14) 0.31043(7) 0.0278(6) Uani 1 1 d . . . . .
H01V H 0.808616 0.591749 0.314784 0.033 Uiso 1 1 calc R . . . .
C01W C -0.0036(3) 0.72674(14) 0.37944(7) 0.0284(6) Uani 1 1 d . . . . .
H01A H -0.099163 0.755855 0.374860 0.043 Uiso 1 1 calc GR . . . .
H01B H -0.022233 0.671534 0.374948 0.043 Uiso 1 1 calc GR . . . .
H01C H 0.077744 0.745245 0.362611 0.043 Uiso 1 1 calc GR . . . .
C01X C 0.5815(3) -0.17678(14) 0.36132(7) 0.0297(6) Uani 1 1 d . . . . .
H01M H 0.619850 -0.172054 0.386940 0.045 Uiso 1 1 calc GR . . . .
H01N H 0.642574 -0.215742 0.347964 0.045 Uiso 1 1 calc GR . . . .
H01O H 0.472525 -0.192593 0.361746 0.045 Uiso 1 1 calc GR . . . .
C01Y C 0.3508(3) 0.08602(14) 0.31986(8) 0.0316(6) Uani 1 1 d . . . . .
H01P H 0.261166 0.061187 0.308141 0.047 Uiso 1 1 calc GR . . . .
H01Q H 0.381416 0.131443 0.305226 0.047 Uiso 1 1 calc GR . . . .
H01R H 0.323646 0.102203 0.345223 0.047 Uiso 1 1 calc GR . . . .
C01Z C 0.9136(3) 0.02016(16) 0.28950(8) 0.0331(6) Uani 1 1 d . . . . .
H01S H 0.902189 0.025911 0.262450 0.050 Uiso 1 1 calc GR . . . .
H01T H 0.991564 -0.019591 0.294826 0.050 Uiso 1 1 calc GR . . . .
H01U H 0.946589 0.069594 0.300329 0.050 Uiso 1 1 calc GR . . . .
C020 C 0.8315(3) 0.69745(16) 0.25935(8) 0.0347(6) Uani 1 1 d . . . . .
H02A H 0.796995 0.716448 0.234976 0.052 Uiso 1 1 calc GR . . . .
H02B H 0.904626 0.654689 0.255841 0.052 Uiso 1 1 calc GR . . . .
H02C H 0.882371 0.739530 0.272992 0.052 Uiso 1 1 calc GR . . . .
C021 C 0.6068(3) 0.52599(15) 0.36271(7) 0.0348(6) Uani 1 1 d . . . . .
H02D H 0.549278 0.540153 0.385253 0.052 Uiso 1 1 calc GR . . . .
H02E H 0.717204 0.521535 0.368657 0.052 Uiso 1 1 calc GR . . . .
H02F H 0.568690 0.476265 0.353262 0.052 Uiso 1 1 calc GR . . . .
C022 C 0.2519(3) 0.71239(15) 0.28819(8) 0.0332(6) Uani 1 1 d . . . . .
H02G H 0.170412 0.674710 0.293879 0.050 Uiso 1 1 calc GR . . . .
H02H H 0.245723 0.727064 0.261831 0.050 Uiso 1 1 calc GR . . . .
H02I H 0.238114 0.758506 0.303771 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.7721(3) 0.41513(16) 0.25620(8) 0.0354(6) Uani 1 1 d . . . . .
H17A H 0.783329 0.470069 0.262509 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.742153 0.410130 0.229946 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.870746 0.388470 0.260337 0.053 Uiso 1 1 calc GR . . . .


_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
O3 C8 1.442(2) . ?
O3 C9 1.361(3) . ?
O002 C00Y 1.442(3) . ?
O002 C013 1.362(3) . ?
O003 C00M 1.438(2) . ?
O003 C00U 1.361(3) . ?
O1 C19 1.216(3) . ?
O005 C00N 1.217(3) . ?
O006 C018 1.213(3) . ?
O007 C00S 1.213(3) . ?
O2 C7 1.212(3) . ?
O009 C00T 1.211(3) . ?
O4 C9 1.206(3) . ?
O00B C00U 1.200(3) . ?
O00C C013 1.204(3) . ?
N1 C1 1.429(3) . ?
N1 C8 1.448(3) . ?
N1 C19 1.377(3) . ?
N00E C00H 1.432(3) . ?
N00E C00M 1.449(3) . ?
N00E C00N 1.378(3) . ?
N00F C00Q 1.429(3) . ?
N00F C00Y 1.451(3) . ?
N00F C018 1.383(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.386(3) . ?
C00H C00K 1.405(3) . ?
C00H C012 1.380(3) . ?
C00I C00Q 1.397(3) . ?
C00I C00S 1.456(3) . ?
C00I C011 1.394(3) . ?
C8 H8 0.9800 . ?
C8 C7 1.544(3) . ?
C00K C00T 1.452(3) . ?
C00K C01A 1.396(3) . ?
C2 C7 1.454(3) . ?
C2 C3 1.394(3) . ?
C00M H00M 0.9800 . ?
C00M C00T 1.545(3) . ?
C00N C01N 1.506(3) . ?
C19 C20 1.505(3) . ?
C00Q C00X 1.386(3) . ?
C9 C10 1.489(3) . ?
C00S C00Y 1.544(3) . ?
C00U C00V 1.494(3) . ?
C00V C01B 1.399(3) . ?
C00V C01C 1.397(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
C00X H00X 0.9300 . ?
C00X C01G 1.392(3) . ?
C00Y H00Y 0.9800 . ?
C11 C10 1.407(3) . ?
C11 C12 1.389(3) . ?
C11 C18 1.511(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.393(3) . ?
C011 H011 0.9300 . ?
C011 C016 1.377(3) . ?
C012 H012 0.9300 . ?
C012 C01J 1.396(3) . ?
C013 C015 1.493(3) . ?
C10 C15 1.404(3) . ?
C015 C01K 1.398(3) . ?
C015 C01Q 1.411(3) . ?
C016 H016 0.9300 . ?
C016 C01G 1.396(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(3) . ?
C018 C01W 1.506(3) . ?
C019 H019 0.9300 . ?
C019 C01A 1.376(3) . ?
C019 C01J 1.395(3) . ?
C01A H01D 0.9300 . ?
C01B C01F 1.391(3) . ?
C01B C01X 1.506(3) . ?
C01C C01E 1.387(3) . ?
C01C C01Y 1.505(3) . ?
C01D C01E 1.385(3) . ?
C01D C01F 1.383(3) . ?
C01D C01Z 1.501(3) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01K 1.385(3) . ?
C01H C01P 1.395(3) . ?
C15 C16 1.507(3) . ?
C15 C14 1.387(3) . ?
C01J H01J 0.9300 . ?
C01K C022 1.508(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C01N H01I 0.9600 . ?
C01N H01K 0.9600 . ?
C01N H01L 0.9600 . ?
C5 H5 0.9300 . ?
C01P C01V 1.390(3) . ?
C01P C020 1.500(3) . ?
C01Q C01V 1.386(3) . ?
C01Q C021 1.502(3) . ?
C13 C14 1.391(3) . ?
C13 C17 1.508(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C14 H14 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01A 0.9600 . ?
C01W H01B 0.9600 . ?
C01W H01C 0.9600 . ?
C01X H01M 0.9600 . ?
C01X H01N 0.9600 . ?
C01X H01O 0.9600 . ?
C01Y H01P 0.9600 . ?
C01Y H01Q 0.9600 . ?
C01Y H01R 0.9600 . ?
C01Z H01S 0.9600 . ?
C01Z H01T 0.9600 . ?
C01Z H01U 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H02G 0.9600 . ?
C022 H02H 0.9600 . ?
C022 H02I 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C9 O3 C8 117.64(16) . . ?
C013 O002 C00Y 117.42(17) . . ?
C00U O003 C00M 117.56(16) . . ?
C1 N1 C8 109.20(16) . . ?
C19 N1 C1 126.14(18) . . ?
C19 N1 C8 124.65(18) . . ?
C00H N00E C00M 109.63(16) . . ?
C00N N00E C00H 125.69(18) . . ?
C00N N00E C00M 124.55(18) . . ?
C00Q N00F C00Y 109.36(16) . . ?
C018 N00F C00Q 125.61(18) . . ?
C018 N00F C00Y 124.78(19) . . ?
C2 C1 N1 110.82(18) . . ?
C6 C1 N1 128.46(19) . . ?
C6 C1 C2 120.7(2) . . ?
C00K C00H N00E 110.19(19) . . ?
C012 C00H N00E 129.15(19) . . ?
C012 C00H C00K 120.7(2) . . ?
C00Q C00I C00S 108.69(19) . . ?
C011 C00I C00Q 121.8(2) . . ?
C011 C00I C00S 129.5(2) . . ?
O3 C8 N1 109.59(16) . . ?
O3 C8 H8 111.7 . . ?
O3 C8 C7 107.05(16) . . ?
N1 C8 H8 111.7 . . ?
N1 C8 C7 104.78(17) . . ?
C7 C8 H8 111.7 . . ?
C00H C00K C00T 108.90(19) . . ?
C01A C00K C00H 121.1(2) . . ?
C01A C00K C00T 129.9(2) . . ?
C1 C2 C7 108.62(19) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 C7 129.9(2) . . ?
O003 C00M N00E 109.56(16) . . ?
O003 C00M H00M 112.3 . . ?
O003 C00M C00T 105.40(16) . . ?
N00E C00M H00M 112.3 . . ?
N00E C00M C00T 104.60(17) . . ?
C00T C00M H00M 112.3 . . ?
O005 C00N N00E 121.5(2) . . ?
O005 C00N C01N 121.31(19) . . ?
N00E C00N C01N 117.20(19) . . ?
O1 C19 N1 121.6(2) . . ?
O1 C19 C20 121.2(2) . . ?
N1 C19 C20 117.24(19) . . ?
O2 C7 C8 122.1(2) . . ?
O2 C7 C2 131.3(2) . . ?
C2 C7 C8 106.54(17) . . ?
C00I C00Q N00F 110.75(19) . . ?
C00X C00Q N00F 128.85(19) . . ?
C00X C00Q C00I 120.4(2) . . ?
O3 C9 C10 110.18(18) . . ?
O4 C9 O3 123.8(2) . . ?
O4 C9 C10 126.0(2) . . ?
O007 C00S C00I 130.6(2) . . ?
O007 C00S C00Y 122.7(2) . . ?
C00I C00S C00Y 106.59(18) . . ?
O009 C00T C00K 130.7(2) . . ?
O009 C00T C00M 122.5(2) . . ?
C00K C00T C00M 106.64(18) . . ?
O003 C00U C00V 109.01(18) . . ?
O00B C00U O003 124.0(2) . . ?
O00B C00U C00V 127.0(2) . . ?
C01B C00V C00U 119.0(2) . . ?
C01C C00V C00U 119.44(19) . . ?
C01C C00V C01B 121.5(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C00Q C00X H00X 121.4 . . ?
C00Q C00X C01G 117.3(2) . . ?
C01G C00X H00X 121.4 . . ?
O002 C00Y N00F 110.25(16) . . ?
O002 C00Y C00S 106.65(16) . . ?
O002 C00Y H00Y 111.7 . . ?
N00F C00Y C00S 104.60(18) . . ?
N00F C00Y H00Y 111.7 . . ?
C00S C00Y H00Y 111.7 . . ?
C10 C11 C18 122.5(2) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 C18 119.3(2) . . ?
C1 C6 H6 121.5 . . ?
C1 C6 C5 116.9(2) . . ?
C5 C6 H6 121.5 . . ?
C00I C011 H011 121.0 . . ?
C016 C011 C00I 118.1(2) . . ?
C016 C011 H011 121.0 . . ?
C00H C012 H012 121.4 . . ?
C00H C012 C01J 117.3(2) . . ?
C01J C012 H012 121.4 . . ?
O002 C013 C015 110.23(18) . . ?
O00C C013 O002 123.8(2) . . ?
O00C C013 C015 125.9(2) . . ?
C11 C10 C9 120.1(2) . . ?
C15 C10 C9 118.87(19) . . ?
C15 C10 C11 121.0(2) . . ?
C01K C015 C013 119.6(2) . . ?
C01K C015 C01Q 121.1(2) . . ?
C01Q C015 C013 119.3(2) . . ?
C011 C016 H016 120.0 . . ?
C011 C016 C01G 120.0(2) . . ?
C01G C016 H016 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
O006 C018 N00F 121.8(2) . . ?
O006 C018 C01W 121.6(2) . . ?
N00F C018 C01W 116.6(2) . . ?
C01A C019 H019 120.1 . . ?
C01A C019 C01J 119.8(2) . . ?
C01J C019 H019 120.1 . . ?
C00K C01A H01D 120.7 . . ?
C019 C01A C00K 118.5(2) . . ?
C019 C01A H01D 120.8 . . ?
C00V C01B C01X 121.9(2) . . ?
C01F C01B C00V 117.4(2) . . ?
C01F C01B C01X 120.6(2) . . ?
C00V C01C C01Y 121.2(2) . . ?
C01E C01C C00V 118.4(2) . . ?
C01E C01C C01Y 120.4(2) . . ?
C01E C01D C01Z 119.9(2) . . ?
C01F C01D C01E 118.1(2) . . ?
C01F C01D C01Z 121.9(2) . . ?
C01C C01E C01D 121.9(2) . . ?
C01C C01E H01E 119.1 . . ?
C01D C01E H01E 119.1 . . ?
C01B C01F H01F 118.7 . . ?
C01D C01F C01B 122.6(2) . . ?
C01D C01F H01F 118.7 . . ?
C00X C01G C016 122.5(2) . . ?
C00X C01G H01G 118.8 . . ?
C016 C01G H01G 118.8 . . ?
C01K C01H H01H 119.1 . . ?
C01K C01H C01P 121.7(2) . . ?
C01P C01H H01H 119.1 . . ?
C10 C15 C16 123.1(2) . . ?
C14 C15 C10 118.5(2) . . ?
C14 C15 C16 118.4(2) . . ?
C012 C01J C019 122.5(2) . . ?
C012 C01J H01J 118.7 . . ?
C019 C01J H01J 118.7 . . ?
C015 C01K C022 121.8(2) . . ?
C01H C01K C015 118.7(2) . . ?
C01H C01K C022 119.5(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C00N C01N H01I 109.5 . . ?
C00N C01N H01K 109.5 . . ?
C00N C01N H01L 109.5 . . ?
H01I C01N H01K 109.5 . . ?
H01I C01N H01L 109.5 . . ?
H01K C01N H01L 109.5 . . ?
C6 C5 C4 122.7(2) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C01H C01P C020 120.9(2) . . ?
C01V C01P C01H 118.2(2) . . ?
C01V C01P C020 120.9(2) . . ?
C015 C01Q C021 121.5(2) . . ?
C01V C01Q C015 117.8(2) . . ?
C01V C01Q C021 120.7(2) . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 C17 121.2(2) . . ?
C14 C13 C17 119.9(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C01P C01V H01V 118.8 . . ?
C01Q C01V C01P 122.4(2) . . ?
C01Q C01V H01V 118.8 . . ?
C018 C01W H01A 109.5 . . ?
C018 C01W H01B 109.5 . . ?
C018 C01W H01C 109.5 . . ?
H01A C01W H01B 109.5 . . ?
H01A C01W H01C 109.5 . . ?
H01B C01W H01C 109.5 . . ?
C01B C01X H01M 109.5 . . ?
C01B C01X H01N 109.5 . . ?
C01B C01X H01O 109.5 . . ?
H01M C01X H01N 109.5 . . ?
H01M C01X H01O 109.5 . . ?
H01N C01X H01O 109.5 . . ?
C01C C01Y H01P 109.5 . . ?
C01C C01Y H01Q 109.5 . . ?
C01C C01Y H01R 109.5 . . ?
H01P C01Y H01Q 109.5 . . ?
H01P C01Y H01R 109.5 . . ?
H01Q C01Y H01R 109.5 . . ?
C01D C01Z H01S 109.5 . . ?
C01D C01Z H01T 109.5 . . ?
C01D C01Z H01U 109.5 . . ?
H01S C01Z H01T 109.5 . . ?
H01S C01Z H01U 109.5 . . ?
H01T C01Z H01U 109.5 . . ?
C01P C020 H02A 109.5 . . ?
C01P C020 H02B 109.5 . . ?
C01P C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01Q C021 H02D 109.5 . . ?
C01Q C021 H02E 109.5 . . ?
C01Q C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01K C022 H02G 109.5 . . ?
C01K C022 H02H 109.5 . . ?
C01K C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.718
