# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_0322_zhp-152-2
_audit_block_doi                 10.5517/ccdc.csd.cc2df523
_database_code_depnum_ccdc_archive 'CCDC 2217184'
loop_
_audit_author_name
_audit_author_address
'Hongping Zhao'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 O3'
_chemical_formula_sum            'C23 H22 O3'
_chemical_formula_weight         346.40
_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 0.0181 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'
O O 0.0492 0.0322 '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                   10.6143(3)
_cell_length_b                   31.7341(6)
_cell_length_c                   5.47460(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.250(2)
_cell_angle_gamma                90
_cell_volume                     1833.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7072
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7610
_cell_measurement_theta_min      4.2050
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.516
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  18.00   0.50    0.50    --    0.00 -82.00  60.00  102
  2  ω    -14.00  30.00   0.50    0.50    --    0.00 -82.00-180.00   88
  3  ω    -20.00  27.00   0.50    0.50    --    0.00 -82.00 120.00   94
  4  ω    -45.00   3.00   0.50    0.50    --    0.00 -77.00 -90.00   96
  5  ω    -30.00  31.00   0.50    0.50    --    0.00 -82.00 -30.00  122
  6  ω     59.00 112.00   0.50    2.00    --   95.80 -30.00 -90.00  106
  7  ω     27.00 127.00   0.50    2.00    --   95.80 -82.00 -90.00  200
  8  ω     95.00 127.00   0.50    2.00    --   95.80  82.00   0.00   64
  9  ω      7.00 118.00   0.50    2.00    --   95.80 -61.00  60.00  222
 10  ω    101.00 127.00   0.50    2.00    --   95.80  82.00 120.00   52
 11  ω     71.00 104.00   0.50    2.00    --   95.80 -82.00  60.00   66
 12  ω    109.00 183.00   0.50    2.00    --   95.80  30.00   0.00  148
 13  ω     72.00 184.00   0.50    2.00    --   95.80  15.00 120.00  224
 14  ω     86.00 113.00   0.50    2.00    --   95.80 -82.00 120.00   54
 15  ω     85.00 116.00   0.50    2.00    --   95.80 -82.00 -30.00   62
 16  ω      6.00  77.00   0.50    2.00    --   95.80 -61.00-150.00  142
 17  ω     11.00 119.00   0.50    2.00    --   95.80 -82.00-150.00  216
 18  ω     80.00 105.00   0.50    2.00    --   95.80 -82.00  30.00   50
 19  ω     10.00  49.00   0.50    2.00    --   95.80 -82.00  60.00   78
 20  ω     41.00 115.00   0.50    2.00    --   95.80 -45.00  60.00  148
 21  ω     75.00 100.00   0.50    2.00    --   95.80 -82.00-180.00   50
 22  ω     95.00 120.00   0.50    2.00    --   95.80 -82.00   0.00   50
 23  ω      7.00 105.00   0.50    2.00    --   95.80 -61.00 -90.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1431662000
_diffrn_orient_matrix_UB_12      0.0077652000
_diffrn_orient_matrix_UB_13      0.0620406000
_diffrn_orient_matrix_UB_21      0.0208020000
_diffrn_orient_matrix_UB_22      -0.0474485000
_diffrn_orient_matrix_UB_23      0.0487949000
_diffrn_orient_matrix_UB_31      0.0197967000
_diffrn_orient_matrix_UB_32      -0.0067365000
_diffrn_orient_matrix_UB_33      -0.2718283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3193
_reflns_number_total             3697
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+1.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006), C007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00E,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00B(H00D), C00E(H00G), C00F(H00H), C00G(H00I),
 C00I(H00J), C00J(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00A(H00A,H00B,H00C)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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
O001 O 0.87802(12) 0.31390(4) 0.3187(2) 0.0289(3) Uani 1 1 d . . . . .
O002 O 0.72957(13) 0.26772(4) 0.6894(2) 0.0291(3) Uani 1 1 d . . . . .
H002 H 0.735120 0.251508 0.811425 0.044 Uiso 1 1 calc R U . . .
O003 O 0.95685(13) 0.33697(5) 0.6921(3) 0.0338(3) Uani 1 1 d . . . . .
C004 C 0.86775(18) 0.33074(5) 0.5398(3) 0.0255(4) Uani 1 1 d . . . . .
C005 C 0.54547(18) 0.31001(6) 0.7656(3) 0.0259(4) Uani 1 1 d . . . . .
C006 C 0.73092(17) 0.34006(6) 0.5736(3) 0.0257(4) Uani 1 1 d . . . . .
H006 H 0.678063 0.336000 0.412680 0.031 Uiso 1 1 calc R U . . .
C007 C 0.68721(18) 0.30851(6) 0.7604(3) 0.0259(4) Uani 1 1 d . . . . .
H007 H 0.729560 0.315525 0.927573 0.031 Uiso 1 1 calc R U . . .
C008 C 0.46443(18) 0.29014(6) 0.5834(4) 0.0298(4) Uani 1 1 d . . . . .
H008 H 0.498804 0.274916 0.456723 0.036 Uiso 1 1 calc R U . . .
C009 C 0.4922(2) 0.33216(7) 0.9476(4) 0.0331(5) Uani 1 1 d . . . . .
H009 H 0.546061 0.345935 1.072816 0.040 Uiso 1 1 calc R U . . .
C00A C 1.0031(2) 0.30091(7) 0.2717(4) 0.0348(5) Uani 1 1 d . . . . .
H00A H 1.002851 0.294064 0.097054 0.052 Uiso 1 1 calc R U . . .
H00B H 1.028272 0.275984 0.370872 0.052 Uiso 1 1 calc R U . . .
H00C H 1.063257 0.323827 0.315065 0.052 Uiso 1 1 calc R U . . .
C00B C 0.33414(19) 0.29245(7) 0.5857(4) 0.0348(5) Uani 1 1 d . . . . .
H00D H 0.280037 0.278689 0.460744 0.042 Uiso 1 1 calc R U . . .
C00C C 0.7150(2) 0.38570(6) 0.6594(4) 0.0320(4) Uani 1 1 d . . . . .
H00E H 0.629376 0.388927 0.713097 0.038 Uiso 1 1 calc R U . . .
H00F H 0.777638 0.391232 0.803327 0.038 Uiso 1 1 calc R U . . .
C00D C 0.7318(2) 0.41811(6) 0.4633(4) 0.0355(5) Uani 1 1 d . . . . .
C00E C 0.2819(2) 0.31465(7) 0.7685(4) 0.0359(5) Uani 1 1 d . . . . .
H00G H 0.192541 0.316199 0.769210 0.043 Uiso 1 1 calc R U . . .
C00F C 0.3618(2) 0.33454(7) 0.9503(4) 0.0376(5) Uani 1 1 d . . . . .
H00H H 0.327277 0.349809 1.076558 0.045 Uiso 1 1 calc R U . . .
C00G C 0.6302(3) 0.43077(7) 0.3007(4) 0.0445(6) Uani 1 1 d . . . . .
H00I H 0.550017 0.417722 0.306728 0.053 Uiso 1 1 calc R U . . .
C00H C 0.7583(3) 0.48210(7) 0.1133(5) 0.0522(7) Uani 1 1 d . . . . .
C00I C 0.6429(3) 0.46223(7) 0.1282(4) 0.0535(7) Uani 1 1 d . . . . .
H00J H 0.571308 0.470252 0.018589 0.064 Uiso 1 1 calc R U . . .
C00J C 0.8550(3) 0.55093(8) 0.0114(6) 0.0600(8) Uani 1 1 d . . . . .
H00K H 0.905372 0.549747 0.165769 0.072 Uiso 1 1 calc R U . . .
C00K C 0.7697(3) 0.51833(7) -0.0570(5) 0.0614(9) Uani 1 1 d . . . . .
C00L C 0.8474(3) 0.43672(9) 0.4413(6) 0.0630(9) Uani 1 1 d . . . . .
H00L H 0.919809 0.427893 0.546199 0.076 Uiso 1 1 calc R U . . .
C00M C 0.8603(3) 0.46814(9) 0.2685(7) 0.0720(10) Uani 1 1 d . . . . .
H00M H 0.941340 0.480229 0.257573 0.086 Uiso 1 1 calc R U . . .
C00N C 0.8671(3) 0.58516(9) -0.1441(6) 0.0707(10) Uani 1 1 d . . . . .
H00N H 0.925567 0.607019 -0.094976 0.085 Uiso 1 1 calc R U . . .
C00O C 0.6976(4) 0.52121(8) -0.2822(5) 0.0835(13) Uani 1 1 d . . . . .
H00O H 0.638946 0.499473 -0.332813 0.100 Uiso 1 1 calc R U . . .
C00P C 0.7956(4) 0.58746(8) -0.3662(6) 0.0819(12) Uani 1 1 d . . . . .
H00P H 0.804593 0.610717 -0.472225 0.098 Uiso 1 1 calc R U . . .
C00Q C 0.7099(5) 0.55569(9) -0.4362(5) 0.0929(15) Uani 1 1 d . . . . .
H00Q H 0.659087 0.557358 -0.589858 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C004 1.338(2) . ?
O001 C00A 1.440(2) . ?
O002 H002 0.8400 . ?
O002 C007 1.438(2) . ?
O003 C004 1.207(2) . ?
C004 C006 1.513(3) . ?
C005 C007 1.509(3) . ?
C005 C008 1.395(3) . ?
C005 C009 1.389(3) . ?
C006 H006 1.0000 . ?
C006 C007 1.538(3) . ?
C006 C00C 1.537(3) . ?
C007 H007 1.0000 . ?
C008 H008 0.9500 . ?
C008 C00B 1.386(3) . ?
C009 H009 0.9500 . ?
C009 C00F 1.387(3) . ?
C00A H00A 0.9800 . ?
C00A H00B 0.9800 . ?
C00A H00C 0.9800 . ?
C00B H00D 0.9500 . ?
C00B C00E 1.388(3) . ?
C00C H00E 0.9900 . ?
C00C H00F 0.9900 . ?
C00C C00D 1.511(3) . ?
C00D C00G 1.381(3) . ?
C00D C00L 1.379(4) . ?
C00E H00G 0.9500 . ?
C00E C00F 1.387(3) . ?
C00F H00H 0.9500 . ?
C00G H00I 0.9500 . ?
C00G C00I 1.391(3) . ?
C00H C00I 1.388(4) . ?
C00H C00K 1.493(3) . ?
C00H C00M 1.375(4) . ?
C00I H00J 0.9500 . ?
C00J H00K 0.9500 . ?
C00J C00K 1.399(5) . ?
C00J C00N 1.395(3) . ?
C00K C00O 1.382(5) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.391(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00P 1.363(5) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.396(4) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.384(6) . ?
C00Q H00Q 0.9500 . ?

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
C004 O001 C00A 116.33(15) . . ?
C007 O002 H002 109.5 . . ?
O001 C004 C006 111.26(15) . . ?
O003 C004 O001 123.73(17) . . ?
O003 C004 C006 125.01(17) . . ?
C008 C005 C007 120.70(17) . . ?
C009 C005 C007 120.97(17) . . ?
C009 C005 C008 118.31(18) . . ?
C004 C006 H006 108.7 . . ?
C004 C006 C007 108.48(14) . . ?
C004 C006 C00C 111.14(15) . . ?
C007 C006 H006 108.7 . . ?
C00C C006 H006 108.7 . . ?
C00C C006 C007 111.03(15) . . ?
O002 C007 C005 112.06(15) . . ?
O002 C007 C006 106.31(14) . . ?
O002 C007 H007 109.0 . . ?
C005 C007 C006 111.44(15) . . ?
C005 C007 H007 109.0 . . ?
C006 C007 H007 109.0 . . ?
C005 C008 H008 119.7 . . ?
C00B C008 C005 120.52(19) . . ?
C00B C008 H008 119.7 . . ?
C005 C009 H009 119.4 . . ?
C00F C009 C005 121.29(19) . . ?
C00F C009 H009 119.4 . . ?
O001 C00A H00A 109.5 . . ?
O001 C00A H00B 109.5 . . ?
O001 C00A H00C 109.5 . . ?
H00A C00A H00B 109.5 . . ?
H00A C00A H00C 109.5 . . ?
H00B C00A H00C 109.5 . . ?
C008 C00B H00D 119.7 . . ?
C008 C00B C00E 120.7(2) . . ?
C00E C00B H00D 119.7 . . ?
C006 C00C H00E 108.9 . . ?
C006 C00C H00F 108.9 . . ?
H00E C00C H00F 107.7 . . ?
C00D C00C C006 113.49(16) . . ?
C00D C00C H00E 108.9 . . ?
C00D C00C H00F 108.9 . . ?
C00G C00D C00C 120.8(2) . . ?
C00L C00D C00C 121.9(2) . . ?
C00L C00D C00G 117.3(2) . . ?
C00B C00E H00G 120.4 . . ?
C00F C00E C00B 119.14(19) . . ?
C00F C00E H00G 120.4 . . ?
C009 C00F H00H 120.0 . . ?
C00E C00F C009 120.0(2) . . ?
C00E C00F H00H 120.0 . . ?
C00D C00G H00I 119.3 . . ?
C00D C00G C00I 121.3(2) . . ?
C00I C00G H00I 119.3 . . ?
C00I C00H C00K 121.3(3) . . ?
C00M C00H C00I 117.2(2) . . ?
C00M C00H C00K 121.4(3) . . ?
C00G C00I H00J 119.4 . . ?
C00H C00I C00G 121.2(3) . . ?
C00H C00I H00J 119.4 . . ?
C00K C00J H00K 119.6 . . ?
C00N C00J H00K 119.6 . . ?
C00N C00J C00K 120.8(3) . . ?
C00J C00K C00H 119.8(3) . . ?
C00O C00K C00H 122.2(3) . . ?
C00O C00K C00J 118.0(2) . . ?
C00D C00L H00L 119.3 . . ?
C00D C00L C00M 121.3(3) . . ?
C00M C00L H00L 119.3 . . ?
C00H C00M C00L 121.5(3) . . ?
C00H C00M H00M 119.3 . . ?
C00L C00M H00M 119.3 . . ?
C00J C00N H00N 119.8 . . ?
C00P C00N C00J 120.5(3) . . ?
C00P C00N H00N 119.8 . . ?
C00K C00O H00O 119.6 . . ?
C00K C00O C00Q 120.8(4) . . ?
C00Q C00O H00O 119.6 . . ?
C00N C00P H00P 120.2 . . ?
C00N C00P C00Q 119.5(3) . . ?
C00Q C00P H00P 120.2 . . ?
C00O C00Q H00Q 119.8 . . ?
C00P C00Q C00O 120.4(4) . . ?
C00P C00Q H00Q 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C004 C006 C007 108.90(17) . . . . ?
O001 C004 C006 C00C -128.76(16) . . . . ?
O003 C004 C006 C007 -70.1(2) . . . . ?
O003 C004 C006 C00C 52.2(2) . . . . ?
C004 C006 C007 O002 -46.14(18) . . . . ?
C004 C006 C007 C005 -168.51(15) . . . . ?
C004 C006 C00C C00D 70.4(2) . . . . ?
C005 C008 C00B C00E 0.2(3) . . . . ?
C005 C009 C00F C00E -0.1(3) . . . . ?
C006 C00C C00D C00G 88.3(2) . . . . ?
C006 C00C C00D C00L -92.7(3) . . . . ?
C007 C005 C008 C00B -178.46(17) . . . . ?
C007 C005 C009 C00F 178.41(18) . . . . ?
C007 C006 C00C C00D -168.74(17) . . . . ?
C008 C005 C007 O002 -40.6(2) . . . . ?
C008 C005 C007 C006 78.4(2) . . . . ?
C008 C005 C009 C00F 0.2(3) . . . . ?
C008 C00B C00E C00F -0.1(3) . . . . ?
C009 C005 C007 O002 141.26(17) . . . . ?
C009 C005 C007 C006 -99.8(2) . . . . ?
C009 C005 C008 C00B -0.2(3) . . . . ?
C00A O001 C004 O003 3.3(3) . . . . ?
C00A O001 C004 C006 -175.75(15) . . . . ?
C00B C00E C00F C009 0.1(3) . . . . ?
C00C C006 C007 O002 -168.55(15) . . . . ?
C00C C006 C007 C005 69.1(2) . . . . ?
C00C C00D C00G C00I 176.4(2) . . . . ?
C00C C00D C00L C00M -176.5(3) . . . . ?
C00D C00G C00I C00H 0.0(4) . . . . ?
C00D C00L C00M C00H 0.3(5) . . . . ?
C00G C00D C00L C00M 2.5(4) . . . . ?
C00H C00K C00O C00Q 179.5(3) . . . . ?
C00I C00H C00K C00J 145.6(3) . . . . ?
C00I C00H C00K C00O -33.8(4) . . . . ?
C00I C00H C00M C00L -2.9(4) . . . . ?
C00J C00K C00O C00Q 0.0(5) . . . . ?
C00J C00N C00P C00Q 0.5(4) . . . . ?
C00K C00H C00I C00G -174.7(2) . . . . ?
C00K C00H C00M C00L 174.6(3) . . . . ?
C00K C00J C00N C00P 0.1(4) . . . . ?
C00K C00O C00Q C00P 0.6(5) . . . . ?
C00L C00D C00G C00I -2.6(3) . . . . ?
C00M C00H C00I C00G 2.7(4) . . . . ?
C00M C00H C00K C00J -31.8(4) . . . . ?
C00M C00H C00K C00O 148.8(3) . . . . ?
C00N C00J C00K C00H -179.8(2) . . . . ?
C00N C00J C00K C00O -0.3(4) . . . . ?
C00N C00P C00Q C00O -0.8(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 3.209
_oxdiff_exptl_absorpt_empirical_full_min 0.545
####################################################################### 
# 
# 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_20220322_zhp-195-1-2
_audit_block_doi                 10.5517/ccdc.csd.cc2df5fg
_database_code_depnum_ccdc_archive 'CCDC 2217195'
loop_
_audit_author_name
_audit_author_address
'Hongping Zhao'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H33 N O2'
_chemical_formula_sum            'C29 H33 N O2'
_chemical_formula_weight         427.56
_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 0.0181 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5665(3)
_cell_length_b                   10.3386(2)
_cell_length_c                   12.4055(3)
_cell_angle_alpha                93.312(2)
_cell_angle_beta                 101.472(2)
_cell_angle_gamma                98.720(2)
_cell_volume                     1183.64(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19899
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4470
_cell_measurement_theta_min      4.3240
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26024
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.763
_diffrn_reflns_theta_min         3.651
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -51.00   0.50    0.50    --    0.00 -38.00 120.00   70
  2  ω    -49.00  16.00   0.50    0.50    --    0.00 -38.00 -60.00  130
  3  ω    -39.00  29.00   0.50    0.50    --    0.00 -77.00-180.00  136
  4  ω     45.00  77.00   0.50    0.50    --    0.00  57.00-150.00   64
  5  ω     55.00  86.00   0.50    0.50    --    0.00  38.00-180.00   62
  6  ω    -42.00  15.00   0.50    0.50    --    0.00 -38.00 120.00  114
  7  ω      7.00  33.00   0.50    0.50    --    0.00  38.00-180.00   52
  8  ω    -20.00  89.00   0.50    0.50    --    0.00  57.00 -30.00  218
  9  ω    -19.00  15.00   0.50    0.50    --    0.00  57.00-150.00   68
 10  ω     -2.00  73.00   0.50    0.50    --    0.00  57.00 -90.00  150
 11  ω    -86.00 -61.00   0.50    0.50    --    0.00 -38.00 -60.00   50
 12  ω     67.00  92.00   0.50    0.50    --   94.60  73.00 -34.32   50
 13  ω     68.00 111.00   0.50    0.50    --   94.60  70.00 -23.48   86
 14  ω     68.00  94.00   0.50    0.50    --   94.60  69.00-168.03   52
 15  ω     67.00  92.00   0.50    0.50    --   94.60  73.00 -67.73   50
 16  ω    117.00 143.00   0.50    0.50    --   94.60  59.00 -94.93   52
 17  ω     68.00 144.00   0.50    0.50    --   94.60  70.00  84.17  152
 18  ω     67.00  93.00   0.50    0.50    --   94.60  73.00  31.78   52
 19  ω     67.00  93.00   0.50    0.50    --   94.60  74.00-167.54   52
 20  ω     72.00 106.00   0.50    0.50    --   94.60  59.00 -94.93   68
 21  ω     74.00 100.00   0.50    0.50    --   94.60  58.00 -72.30   52
 22  ω     68.00 158.00   0.50    0.50    --   94.60  71.00  43.28  180
 23  ω     66.00  95.00   0.50    0.50    --   94.60  75.00 -11.60   58
 24  ω     30.00  56.00   0.50    0.50    --   94.60 -82.00   0.00   52
 25  ω     85.00 126.00   0.50    0.50    --   94.60 -82.00   0.00   82
 26  ω      5.00 123.00   0.50    0.50    --   94.60 -82.00-180.00  236
 27  ω      5.00 126.00   0.50    0.50    --   94.60 -82.00 -60.00  242
 28  ω      5.00 125.00   0.50    0.50    --   94.60 -82.00  90.00  240
 29  ω     71.00  97.00   0.50    0.50    --   94.60  61.00 150.00   52
 30  ω     71.00  97.00   0.50    0.50    --   94.60  61.00-180.00   52
 31  ω     71.00 126.00   0.50    0.50    --   94.60  68.00   8.39  110
 32  ω     68.00  98.00   0.50    0.50    --   94.60  70.00  62.20   60
 33  ω     72.00  97.00   0.50    0.50    --   94.60  55.00 177.06   50
 34  ω     71.00 108.00   0.50    0.50    --   94.60  61.00-120.00   74
 35  ω     67.00 129.00   0.50    0.50    --   94.60  73.00  66.26  124
 36  ω     75.00 175.00   0.50    0.50    --   94.60  45.00 -60.00  200
 37  ω      6.00  83.00   0.50    0.50    --   94.60 -61.00  90.00  154
 38  ω     71.00 184.00   0.50    0.50    --   94.60  61.00 -30.00  226
 39  ω     71.00 101.00   0.50    0.50    --   94.60  61.00  30.00   60
 40  ω    104.00 161.00   0.50    0.50    --   94.60  61.00  30.00  114
 41  ω     15.00 118.00   0.50    0.50    --   94.60 -61.00 -60.00  206
 42  ω     66.00 103.00   0.50    0.50    --   94.60  74.00-153.23   74
 43  ω     72.00 170.00   0.50    0.50    --   94.60  58.00-157.93  196
 44  ω     77.00 174.00   0.50    0.50    --   94.60  45.00-180.00  194
 45  ω     71.00  97.00   0.50    0.50    --   94.60  61.00 120.00   52
 46  ω     72.00 112.00   0.50    0.50    --   94.60  55.00-102.29   80
 47  ω     19.00  45.00   0.50    0.50    --   94.60 -61.00-180.00   52
 48  ω     54.00 108.00   0.50    0.50    --   94.60 -61.00-180.00  108
 49  ω     67.00  92.00   0.50    0.50    --   94.60  71.00  26.34   50
 50  ω     75.00 158.00   0.50    0.50    --   94.60  45.00 150.00  166
 51  ω    159.00 184.00   0.50    0.50    --   94.60  69.00-168.03   50
 52  ω    155.00 180.00   0.50    0.50    --   94.60  70.00 -23.48   50
 53  ω     70.00 129.00   0.50    0.50    --   94.60  63.00 -45.24  118
 54  ω    137.00 162.00   0.50    0.50    --   94.60  46.00 132.33   50
 55  ω     75.00 101.00   0.50    0.50    --   94.60  46.00 132.33   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0605415000
_diffrn_orient_matrix_UB_12      -0.0460379000
_diffrn_orient_matrix_UB_13      0.1132600000
_diffrn_orient_matrix_UB_21      -0.1389413000
_diffrn_orient_matrix_UB_22      0.0208458000
_diffrn_orient_matrix_UB_23      0.0387516000
_diffrn_orient_matrix_UB_31      -0.0693014000
_diffrn_orient_matrix_UB_32      -0.1426936000
_diffrn_orient_matrix_UB_33      -0.0431337000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             4707
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+0.3719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00I,H00J), C00L(H00M,H00N), C00P(H00R,H00S), C00U(H00X,H00Y), C00V(H00Z,
 H), C00W(H00,HA)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00B(H00B), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00K),
 C00K(H00L), C00M(H00O), C00N(H00P), C00O(H00Q), C00Q(H00T), C00R(H00U),
 C00S(H00V), C00T(H00W)
2.d Idealised Me refined as rotating group:
 C00G(H00A,H00D,H00G)
2.e Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_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
O001 O 0.18850(8) 0.05944(7) 0.56555(6) 0.02169(16) Uani 1 1 d . . . . .
H001 H 0.141610 -0.002822 0.590823 0.033 Uiso 1 1 calc R U . . .
O002 O -0.03951(7) 0.15851(7) 0.35497(6) 0.02095(16) Uani 1 1 d . . . . .
N003 N 0.17069(9) 0.18027(8) 0.29584(6) 0.01830(18) Uani 1 1 d . . . . .
C004 C 0.32593(10) 0.20091(10) 0.31423(8) 0.0178(2) Uani 1 1 d . . . . .
C005 C 0.09403(10) 0.19145(9) 0.37554(8) 0.0175(2) Uani 1 1 d . . . . .
C006 C 0.15630(11) 0.47794(10) 0.40199(8) 0.0199(2) Uani 1 1 d . . . . .
C007 C 0.39781(11) 0.30388(10) 0.26854(8) 0.0218(2) Uani 1 1 d . . . . .
H007 H 0.346034 0.366034 0.232218 0.026 Uiso 1 1 calc R U . . .
C008 C 0.17088(10) 0.25978(9) 0.48839(8) 0.0178(2) Uani 1 1 d . . . . .
H008 H 0.278004 0.270267 0.495188 0.021 Uiso 1 1 calc R U . . .
C009 C 0.12602(10) 0.17574(10) 0.57752(8) 0.0183(2) Uani 1 1 d . . . . .
H009 H 0.018358 0.150030 0.558931 0.022 Uiso 1 1 calc R U . . .
C00A C 0.21735(11) 0.62887(10) 0.22889(8) 0.0200(2) Uani 1 1 d . . . . .
C00B C 0.40176(11) 0.11189(10) 0.36993(8) 0.0214(2) Uani 1 1 d . . . . .
H00B H 0.352462 0.043141 0.402818 0.026 Uiso 1 1 calc R U . . .
C00C C 0.16989(11) 0.24256(10) 0.69572(8) 0.0197(2) Uani 1 1 d . . . . .
H00C H 0.120853 0.321244 0.697457 0.024 Uiso 1 1 calc R U . . .
C00D C 0.24828(11) 0.70830(10) 0.13763(8) 0.0211(2) Uani 1 1 d . . . . .
C00E C 0.30901(11) 0.64899(10) 0.33326(8) 0.0227(2) Uani 1 1 d . . . . .
H00E H 0.392458 0.715268 0.346752 0.027 Uiso 1 1 calc R U . . .
C00F C 0.09423(11) 0.53198(10) 0.21281(8) 0.0213(2) Uani 1 1 d . . . . .
H00F H 0.030866 0.515599 0.142276 0.026 Uiso 1 1 calc R U . . .
C00G C 0.09446(11) 0.14420(11) 0.18056(8) 0.0231(2) Uani 1 1 d . . . . .
H00A H 0.120142 0.215239 0.135447 0.035 Uiso 1 1 calc R U . . .
H00D H -0.010176 0.129944 0.176436 0.035 Uiso 1 1 calc R U . . .
H00G H 0.122559 0.063362 0.152879 0.035 Uiso 1 1 calc R U . . .
C00H C 0.27969(12) 0.57327(10) 0.41764(8) 0.0229(2) Uani 1 1 d . . . . .
H00H H 0.345118 0.586847 0.487302 0.027 Uiso 1 1 calc R U . . .
C00I C 0.12425(11) 0.39659(10) 0.49443(8) 0.0214(2) Uani 1 1 d . . . . .
H00I H 0.019054 0.384615 0.492310 0.026 Uiso 1 1 calc R U . . .
H00J H 0.174658 0.445522 0.565977 0.026 Uiso 1 1 calc R U . . .
C00J C 0.62234(11) 0.22458(12) 0.32957(9) 0.0265(2) Uani 1 1 d . . . . .
H00K H 0.723369 0.231561 0.333191 0.032 Uiso 1 1 calc R U . . .
C00K C 0.55048(12) 0.12382(11) 0.37738(9) 0.0252(2) Uani 1 1 d . . . . .
H00L H 0.602736 0.062938 0.415209 0.030 Uiso 1 1 calc R U . . .
C00L C 0.11371(12) 0.14985(11) 0.77545(8) 0.0246(2) Uani 1 1 d . . . . .
H00M H 0.007288 0.125827 0.751914 0.030 Uiso 1 1 calc R U . . .
H00N H 0.155491 0.068204 0.771401 0.030 Uiso 1 1 calc R U . . .
C00M C 0.22044(11) 0.65129(11) 0.02919(9) 0.0248(2) Uani 1 1 d . . . . .
H00O H 0.181296 0.560504 0.013392 0.030 Uiso 1 1 calc R U . . .
C00N C 0.06326(11) 0.45950(10) 0.29824(9) 0.0215(2) Uani 1 1 d . . . . .
H00P H -0.022678 0.396241 0.285987 0.026 Uiso 1 1 calc R U . . .
C00O C 0.30659(12) 0.84144(11) 0.15825(9) 0.0265(2) Uani 1 1 d . . . . .
H00Q H 0.326900 0.881901 0.231635 0.032 Uiso 1 1 calc R U . . .
C00P C 0.33233(11) 0.29033(11) 0.73544(9) 0.0243(2) Uani 1 1 d . . . . .
H00R H 0.365791 0.355003 0.686355 0.029 Uiso 1 1 calc R U . . .
H00S H 0.384431 0.215070 0.731157 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.24931(12) 0.72578(12) -0.05599(9) 0.0299(3) Uani 1 1 d . . . . .
H00T H 0.229610 0.685662 -0.129453 0.036 Uiso 1 1 calc R U . . .
C00R C 0.54641(12) 0.31507(11) 0.27649(9) 0.0265(2) Uani 1 1 d . . . . .
H00U H 0.596176 0.385188 0.245334 0.032 Uiso 1 1 calc R U . . .
C00S C 0.33553(13) 0.91608(12) 0.07300(10) 0.0310(3) Uani 1 1 d . . . . .
H00V H 0.375130 1.006798 0.088460 0.037 Uiso 1 1 calc R U . . .
C00T C 0.30672(12) 0.85834(13) -0.03432(10) 0.0314(3) Uani 1 1 d . . . . .
H00W H 0.326132 0.909160 -0.092674 0.038 Uiso 1 1 calc R U . . .
C00U C 0.15150(13) 0.21075(12) 0.89482(9) 0.0293(2) Uani 1 1 d . . . . .
H00X H 0.099006 0.285374 0.901261 0.035 Uiso 1 1 calc R U . . .
H00Y H 0.119886 0.144606 0.943417 0.035 Uiso 1 1 calc R U . . .
C00V C 0.36818(13) 0.35386(12) 0.85433(9) 0.0305(3) Uani 1 1 d . . . . .
H00Z H 0.474228 0.380662 0.878474 0.037 Uiso 1 1 calc R U . . .
H H 0.323103 0.433733 0.857428 0.037 Uiso 1 1 calc R U . . .
C00W C 0.31346(14) 0.25899(13) 0.93259(9) 0.0333(3) Uani 1 1 d . . . . .
H00 H 0.365323 0.182954 0.934959 0.040 Uiso 1 1 calc R U . . .
HA H 0.333878 0.303882 1.008076 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 H001 0.8400 . ?
O001 C009 1.4344(11) . ?
O002 C005 1.2415(12) . ?
N003 C004 1.4376(12) . ?
N003 C005 1.3526(12) . ?
N003 C00G 1.4687(12) . ?
C004 C007 1.3893(14) . ?
C004 C00B 1.3883(14) . ?
C005 C008 1.5226(13) . ?
C006 C00H 1.3915(15) . ?
C006 C00I 1.5131(13) . ?
C006 C00N 1.3963(14) . ?
C007 H007 0.9500 . ?
C007 C00R 1.3918(15) . ?
C008 H008 1.0000 . ?
C008 C009 1.5324(12) . ?
C008 C00I 1.5484(13) . ?
C009 H009 1.0000 . ?
C009 C00C 1.5342(13) . ?
C00A C00D 1.4868(13) . ?
C00A C00E 1.3966(14) . ?
C00A C00F 1.3986(15) . ?
C00B H00B 0.9500 . ?
C00B C00K 1.3933(14) . ?
C00C H00C 1.0000 . ?
C00C C00L 1.5331(13) . ?
C00C C00P 1.5284(14) . ?
C00D C00M 1.3951(15) . ?
C00D C00O 1.3932(16) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.3901(14) . ?
C00F H00F 0.9500 . ?
C00F C00N 1.3863(14) . ?
C00G H00A 0.9800 . ?
C00G H00D 0.9800 . ?
C00G H00G 0.9800 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9900 . ?
C00I H00J 0.9900 . ?
C00J H00K 0.9500 . ?
C00J C00K 1.3878(16) . ?
C00J C00R 1.3869(16) . ?
C00K H00L 0.9500 . ?
C00L H00M 0.9900 . ?
C00L H00N 0.9900 . ?
C00L C00U 1.5266(15) . ?
C00M H00O 0.9500 . ?
C00M C00Q 1.3899(15) . ?
C00N H00P 0.9500 . ?
C00O H00Q 0.9500 . ?
C00O C00S 1.3916(15) . ?
C00P H00R 0.9900 . ?
C00P H00S 0.9900 . ?
C00P C00V 1.5306(15) . ?
C00Q H00T 0.9500 . ?
C00Q C00T 1.3865(18) . ?
C00R H00U 0.9500 . ?
C00S H00V 0.9500 . ?
C00S C00T 1.3846(18) . ?
C00T H00W 0.9500 . ?
C00U H00X 0.9900 . ?
C00U H00Y 0.9900 . ?
C00U C00W 1.5228(17) . ?
C00V H00Z 0.9900 . ?
C00V H 0.9900 . ?
C00V C00W 1.5280(16) . ?
C00W H00 0.9900 . ?
C00W HA 0.9900 . ?

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
C009 O001 H001 109.5 . . ?
C004 N003 C00G 115.33(7) . . ?
C005 N003 C004 124.94(8) . . ?
C005 N003 C00G 119.73(8) . . ?
C007 C004 N003 119.59(9) . . ?
C00B C004 N003 119.71(9) . . ?
C00B C004 C007 120.51(9) . . ?
O002 C005 N003 121.00(9) . . ?
O002 C005 C008 119.51(8) . . ?
N003 C005 C008 119.12(8) . . ?
C00H C006 C00I 121.02(9) . . ?
C00H C006 C00N 117.91(9) . . ?
C00N C006 C00I 121.07(9) . . ?
C004 C007 H007 120.3 . . ?
C004 C007 C00R 119.35(10) . . ?
C00R C007 H007 120.3 . . ?
C005 C008 H008 109.8 . . ?
C005 C008 C009 108.60(8) . . ?
C005 C008 C00I 106.31(8) . . ?
C009 C008 H008 109.8 . . ?
C009 C008 C00I 112.38(7) . . ?
C00I C008 H008 109.8 . . ?
O001 C009 C008 104.48(7) . . ?
O001 C009 H009 108.1 . . ?
O001 C009 C00C 112.37(8) . . ?
C008 C009 H009 108.1 . . ?
C008 C009 C00C 115.27(8) . . ?
C00C C009 H009 108.1 . . ?
C00E C00A C00D 121.36(9) . . ?
C00E C00A C00F 117.89(9) . . ?
C00F C00A C00D 120.75(9) . . ?
C004 C00B H00B 120.1 . . ?
C004 C00B C00K 119.71(9) . . ?
C00K C00B H00B 120.1 . . ?
C009 C00C H00C 107.4 . . ?
C00L C00C C009 109.77(8) . . ?
C00L C00C H00C 107.4 . . ?
C00P C00C C009 114.33(8) . . ?
C00P C00C H00C 107.4 . . ?
C00P C00C C00L 110.20(8) . . ?
C00M C00D C00A 120.87(9) . . ?
C00O C00D C00A 120.88(9) . . ?
C00O C00D C00M 118.25(9) . . ?
C00A C00E H00E 119.6 . . ?
C00H C00E C00A 120.83(10) . . ?
C00H C00E H00E 119.6 . . ?
C00A C00F H00F 119.5 . . ?
C00N C00F C00A 121.00(9) . . ?
C00N C00F H00F 119.5 . . ?
N003 C00G H00A 109.5 . . ?
N003 C00G H00D 109.5 . . ?
N003 C00G H00G 109.5 . . ?
H00A C00G H00D 109.5 . . ?
H00A C00G H00G 109.5 . . ?
H00D C00G H00G 109.5 . . ?
C006 C00H H00H 119.4 . . ?
C00E C00H C006 121.24(9) . . ?
C00E C00H H00H 119.4 . . ?
C006 C00I C008 113.70(8) . . ?
C006 C00I H00I 108.8 . . ?
C006 C00I H00J 108.8 . . ?
C008 C00I H00I 108.8 . . ?
C008 C00I H00J 108.8 . . ?
H00I C00I H00J 107.7 . . ?
C00K C00J H00K 120.1 . . ?
C00R C00J H00K 120.1 . . ?
C00R C00J C00K 119.88(10) . . ?
C00B C00K H00L 120.0 . . ?
C00J C00K C00B 120.04(10) . . ?
C00J C00K H00L 120.0 . . ?
C00C C00L H00M 109.0 . . ?
C00C C00L H00N 109.0 . . ?
H00M C00L H00N 107.8 . . ?
C00U C00L C00C 112.71(9) . . ?
C00U C00L H00M 109.0 . . ?
C00U C00L H00N 109.0 . . ?
C00D C00M H00O 119.6 . . ?
C00Q C00M C00D 120.75(10) . . ?
C00Q C00M H00O 119.6 . . ?
C006 C00N H00P 119.5 . . ?
C00F C00N C006 121.09(9) . . ?
C00F C00N H00P 119.5 . . ?
C00D C00O H00Q 119.5 . . ?
C00S C00O C00D 121.02(11) . . ?
C00S C00O H00Q 119.5 . . ?
C00C C00P H00R 109.3 . . ?
C00C C00P H00S 109.3 . . ?
C00C C00P C00V 111.40(9) . . ?
H00R C00P H00S 108.0 . . ?
C00V C00P H00R 109.3 . . ?
C00V C00P H00S 109.3 . . ?
C00M C00Q H00T 119.8 . . ?
C00T C00Q C00M 120.36(11) . . ?
C00T C00Q H00T 119.8 . . ?
C007 C00R H00U 119.8 . . ?
C00J C00R C007 120.47(10) . . ?
C00J C00R H00U 119.8 . . ?
C00O C00S H00V 119.9 . . ?
C00T C00S C00O 120.11(11) . . ?
C00T C00S H00V 119.9 . . ?
C00Q C00T H00W 120.2 . . ?
C00S C00T C00Q 119.51(10) . . ?
C00S C00T H00W 120.2 . . ?
C00L C00U H00X 109.4 . . ?
C00L C00U H00Y 109.4 . . ?
H00X C00U H00Y 108.0 . . ?
C00W C00U C00L 111.26(9) . . ?
C00W C00U H00X 109.4 . . ?
C00W C00U H00Y 109.4 . . ?
C00P C00V H00Z 109.4 . . ?
C00P C00V H 109.4 . . ?
H00Z C00V H 108.0 . . ?
C00W C00V C00P 111.18(10) . . ?
C00W C00V H00Z 109.4 . . ?
C00W C00V H 109.4 . . ?
C00U C00W C00V 110.82(9) . . ?
C00U C00W H00 109.5 . . ?
C00U C00W HA 109.5 . . ?
C00V C00W H00 109.5 . . ?
C00V C00W HA 109.5 . . ?
H00 C00W HA 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C009 C00C C00L -62.50(10) . . . . ?
O001 C009 C00C C00P 61.91(11) . . . . ?
O002 C005 C008 C009 53.27(11) . . . . ?
O002 C005 C008 C00I -67.87(11) . . . . ?
N003 C004 C007 C00R -173.16(9) . . . . ?
N003 C004 C00B C00K 173.09(9) . . . . ?
N003 C005 C008 C009 -133.65(9) . . . . ?
N003 C005 C008 C00I 105.21(10) . . . . ?
C004 N003 C005 O002 -172.24(9) . . . . ?
C004 N003 C005 C008 14.78(14) . . . . ?
C004 C007 C00R C00J -0.08(16) . . . . ?
C004 C00B C00K C00J 0.20(16) . . . . ?
C005 N003 C004 C007 -115.61(11) . . . . ?
C005 N003 C004 C00B 69.47(13) . . . . ?
C005 C008 C009 O001 67.61(9) . . . . ?
C005 C008 C009 C00C -168.57(8) . . . . ?
C005 C008 C00I C006 -56.70(11) . . . . ?
C007 C004 C00B C00K -1.79(15) . . . . ?
C008 C009 C00C C00L 177.93(8) . . . . ?
C008 C009 C00C C00P -57.65(11) . . . . ?
C009 C008 C00I C006 -175.39(8) . . . . ?
C009 C00C C00L C00U -179.14(9) . . . . ?
C009 C00C C00P C00V -179.12(9) . . . . ?
C00A C00D C00M C00Q 179.94(9) . . . . ?
C00A C00D C00O C00S -179.94(10) . . . . ?
C00A C00E C00H C006 -1.92(16) . . . . ?
C00A C00F C00N C006 -2.07(15) . . . . ?
C00B C004 C007 C00R 1.72(15) . . . . ?
C00C C00L C00U C00W -54.49(12) . . . . ?
C00C C00P C00V C00W 56.96(12) . . . . ?
C00D C00A C00E C00H -179.39(9) . . . . ?
C00D C00A C00F C00N -178.64(9) . . . . ?
C00D C00M C00Q C00T 0.13(16) . . . . ?
C00D C00O C00S C00T -0.12(17) . . . . ?
C00E C00A C00D C00M 142.14(11) . . . . ?
C00E C00A C00D C00O -37.49(14) . . . . ?
C00E C00A C00F C00N 0.85(15) . . . . ?
C00F C00A C00D C00M -38.39(14) . . . . ?
C00F C00A C00D C00O 141.98(11) . . . . ?
C00F C00A C00E C00H 1.12(15) . . . . ?
C00G N003 C004 C007 64.56(12) . . . . ?
C00G N003 C004 C00B -110.36(10) . . . . ?
C00G N003 C005 O002 7.59(14) . . . . ?
C00G N003 C005 C008 -165.39(8) . . . . ?
C00H C006 C00I C008 -97.77(11) . . . . ?
C00H C006 C00N C00F 1.27(15) . . . . ?
C00I C006 C00H C00E -179.47(9) . . . . ?
C00I C006 C00N C00F -178.55(9) . . . . ?
C00I C008 C009 O001 -175.07(8) . . . . ?
C00I C008 C009 C00C -51.24(11) . . . . ?
C00K C00J C00R C007 -1.49(16) . . . . ?
C00L C00C C00P C00V -54.94(11) . . . . ?
C00L C00U C00W C00V 54.91(13) . . . . ?
C00M C00D C00O C00S 0.42(16) . . . . ?
C00M C00Q C00T C00S 0.18(17) . . . . ?
C00N C006 C00H C00E 0.71(15) . . . . ?
C00N C006 C00I C008 82.04(12) . . . . ?
C00O C00D C00M C00Q -0.42(16) . . . . ?
C00O C00S C00T C00Q -0.18(17) . . . . ?
C00P C00C C00L C00U 54.08(12) . . . . ?
C00P C00V C00W C00U -56.46(13) . . . . ?
C00R C00J C00K C00B 1.42(16) . . . . ?

_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 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# 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_20221102_zhp-195-1-1
_audit_block_doi                 10.5517/ccdc.csd.cc2df5jk
_database_code_depnum_ccdc_archive 'CCDC 2217198'
loop_
_audit_author_name
_audit_author_address
'Hongping Zhao'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H33 N O2'
_chemical_formula_sum            'C29 H33 N O2'
_chemical_formula_weight         427.56
_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 0.0181 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0904(3)
_cell_length_b                   12.0393(3)
_cell_length_c                   12.8065(3)
_cell_angle_alpha                79.360(2)
_cell_angle_beta                 75.595(2)
_cell_angle_gamma                79.481(2)
_cell_volume                     1175.11(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19506
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0890
_cell_measurement_theta_min      3.7480
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25400
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.371
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00  98.00   0.50    0.50    --   12.00  60.00  70.37   56
  2  ω    -11.00  65.00   0.50    0.50    --   12.00  60.00  70.37  152
  3  ω    -19.00  55.00   0.50    0.50    --   36.00 -45.00 -75.53  148
  4  ω    -51.00 -23.00   0.50    0.50    --   36.00 -45.00 -75.53   56
  5  ω     17.00  57.00   0.50    0.50    --   44.00  71.00 173.19   80
  6  ω     79.00 114.00   0.50    0.50    --   44.00  71.00 173.19   70
  7  ω     77.00 113.00   0.50    0.50    --   48.00  72.00-123.39   72
  8  ω     21.00  59.00   0.50    0.50    --   48.00  72.00-123.39   76
  9  ω     26.00  58.00   0.50    0.50    --   52.00  71.00 -27.89   64
 10  ω     29.00  69.00   0.50    0.50    --   56.00  71.00 -74.38   80
 11  ω     35.00  72.00   0.50    0.50    --   60.00  74.00  79.13   74
 12  ω     32.00  70.00   0.50    0.50    --   60.00  75.00  13.25   76
 13  ω     37.00  63.00   0.50    0.50    --   64.00  75.00  34.50   52
 14  ω     37.00  65.00   0.50    0.50    --   64.00  73.00 111.84   56
 15  ω     40.00  73.00   0.50    0.50    --   68.00  74.00 147.92   66
 16  ω     47.00  75.00   0.50    0.50    --   68.00  74.00  48.94   56
 17  ω     45.00  81.00   0.50    0.50    --   72.00  75.00 -64.17   72
 18  ω     45.00  80.00   0.50    0.50    --   72.00  72.00 -27.61   70
 19  ω     47.00  80.00   0.50    0.50    --   72.00  74.00 158.99   66
 20  ω    112.00 138.00   0.50    0.50    --   72.00  72.00 -27.61   52
 21  ω     45.00  85.00   0.50    0.50    --   72.00  74.00-101.62   80
 22  ω    116.00 157.00   0.50    0.50    --   72.00  75.00 -64.17   82
 23  ω     48.00  80.00   0.50    0.50    --   76.00  74.00-170.54   64
 24  ω     49.00  74.00   0.50    0.50    --   76.00  72.00-131.86   50
 25  ω     54.00  79.00   0.50    0.50    --   80.00  69.00-178.02   50
 26  ω    108.00 169.00   0.50    0.50    --   80.00  72.00   4.03  122
 27  ω     53.00  80.00   0.50    0.50    --   80.00  72.00   4.03   54
 28  ω    120.00 169.00   0.50    0.50    --   80.00  69.00-178.02   98
 29  ω      6.00 118.00   0.50    0.50    --   95.20 -61.00-180.00  224
 30  ω     73.00 162.00   0.50    0.50    --   95.20  61.00-180.00  178
 31  ω     85.00 111.00   0.50    0.50    --   95.20 -82.00 120.00   52
 32  ω     69.00 138.00   0.50    0.50    --   95.20  73.00  58.44  138
 33  ω     58.00 118.00   0.50    0.50    --   95.20 -82.00  30.00  120
 34  ω      6.00  34.00   0.50    0.50    --   95.20 -82.00  30.00   56
 35  ω     71.00 151.00   0.50    0.50    --   95.20  63.00 127.94  160
 36  ω     72.00 115.00   0.50    0.50    --   95.20  61.00-150.00   86
 37  ω     54.00 127.00   0.50    0.50    --   95.20 -82.00-180.00  146
 38  ω     72.00 143.00   0.50    0.50    --   95.20  61.00 -30.00  142
 39  ω      9.00  50.00   0.50    0.50    --   95.20 -82.00-180.00   82
 40  ω    125.00 150.00   0.50    0.50    --   95.20  61.00  90.00   50
 41  ω     75.00 117.00   0.50    0.50    --   95.20  61.00  90.00   84
 42  ω     72.00 136.00   0.50    0.50    --   95.20  61.00-120.00  128
 43  ω     74.00 102.00   0.50    0.50    --   95.20  53.00  63.15   56
 44  ω    137.00 185.00   0.50    0.50    --   95.20  71.00 -95.66   96
 45  ω     69.00 128.00   0.50    0.50    --   95.20  71.00 -95.66  118
 46  ω     69.00 120.00   0.50    0.50    --   95.20 -82.00 -60.00  102
 47  ω    152.00 183.00   0.50    0.50    --   95.20  66.00  20.06   62
 48  ω     73.00 147.00   0.50    0.50    --   95.20  66.00  20.06  148
 49  ω     75.00 182.00   0.50    0.50    --   95.20  58.00 109.85  214
 50  ω    134.00 184.00   0.50    0.50    --   95.20  61.00-150.00  100
 51  ω     16.00  41.00   0.50    0.50    --   95.20 -61.00  60.00   50
 52  ω     57.00 110.00   0.50    0.50    --   95.20 -61.00  60.00  106
 53  ω     72.00 128.00   0.50    0.50    --   95.20  61.00 -60.00  112
 54  ω      7.00  57.00   0.50    0.50    --   95.20 -82.00 120.00  100
 55  ω     83.00 146.00   0.50    0.50    --   95.20  45.00  12.66  126
 56  ω     13.00 110.00   0.50    0.50    --   95.20 -61.00 -60.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0196247000
_diffrn_orient_matrix_UB_12      -0.0491909000
_diffrn_orient_matrix_UB_13      0.1216434000
_diffrn_orient_matrix_UB_21      -0.1665532000
_diffrn_orient_matrix_UB_22      -0.0443576000
_diffrn_orient_matrix_UB_23      -0.0008625000
_diffrn_orient_matrix_UB_31      0.1064882000
_diffrn_orient_matrix_UB_32      -0.1136721000
_diffrn_orient_matrix_UB_33      -0.0310605000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4522
_reflns_number_total             4669
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0077(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.4095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C005(H005), C006(H006), C00E(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00C(H00D,H00E), C00J(H00J,H00K), C00K(H00L,H00M), C00P(H00T,
 H00U), C00R(H00W,H00X)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00C), C00D(H00F), C00G(H00H), C00I(H00I), C00L(H00N),
 C00M(H00O), C00O(H00S), C00Q(H00V), C00S(H00Y), C00T(H00Z), C00U(H00),
 C00V(H1), C00W(H2)
2.d Idealised Me refined as rotating group:
 C00N(H00P,H00Q,H00R)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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
O001 O 0.73472(9) 0.73937(6) 0.48429(6) 0.02283(17) Uani 1 1 d . . . . .
O002 O 0.76047(9) 0.97289(6) 0.46563(5) 0.02251(17) Uani 1 1 d . . . . .
H002 H 0.765566 0.913942 0.440820 0.034 Uiso 1 1 calc R U . . .
N003 N 0.55257(11) 0.68611(7) 0.64428(7) 0.02037(19) Uani 1 1 d . . . . .
C004 C 0.67233(12) 0.74969(8) 0.58123(8) 0.0182(2) Uani 1 1 d . . . . .
C005 C 0.73799(12) 1.04642(8) 0.63129(8) 0.0181(2) Uani 1 1 d . . . . .
H005 H 0.864203 1.038118 0.614713 0.022 Uiso 1 1 calc R U . . .
C006 C 0.73590(12) 0.83270(8) 0.63310(8) 0.0177(2) Uani 1 1 d . . . . .
H006 H 0.681678 0.824770 0.711058 0.021 Uiso 1 1 calc R U . . .
C007 C 0.98367(12) 0.68012(8) 0.67284(8) 0.0189(2) Uani 1 1 d . . . . .
C008 C 1.03006(13) 0.58724(9) 0.61550(8) 0.0201(2) Uani 1 1 d . . . . .
H008 H 1.026593 0.598425 0.542211 0.024 Uiso 1 1 calc R U . . .
C009 C 0.93251(12) 0.80003(8) 0.61933(8) 0.0196(2) Uani 1 1 d . . . . .
H00A H 0.986356 0.806826 0.542217 0.023 Uiso 1 1 calc R U . . .
H00B H 0.975670 0.853397 0.650553 0.023 Uiso 1 1 calc R U . . .
C00A C 1.03806(13) 0.55113(9) 0.83369(8) 0.0232(2) Uani 1 1 d . . . . .
H00C H 1.039493 0.540065 0.907294 0.028 Uiso 1 1 calc R U . . .
C00B C 0.45811(13) 0.70642(9) 0.75159(8) 0.0210(2) Uani 1 1 d . . . . .
C00C C 0.66935(13) 1.16689(8) 0.58213(8) 0.0209(2) Uani 1 1 d . . . . .
H00D H 0.714811 1.177460 0.503941 0.025 Uiso 1 1 calc R U . . .
H00E H 0.544652 1.175347 0.595200 0.025 Uiso 1 1 calc R U . . .
C00D C 0.98701(13) 0.65948(9) 0.78309(8) 0.0220(2) Uani 1 1 d . . . . .
H00F H 0.954266 0.719757 0.823500 0.026 Uiso 1 1 calc R U . . .
C00E C 0.68504(12) 0.95653(8) 0.58044(7) 0.0182(2) Uani 1 1 d . . . . .
H00G H 0.559349 0.970639 0.590057 0.022 Uiso 1 1 calc R U . . .
C00F C 1.08743(12) 0.45815(8) 0.77618(8) 0.0202(2) Uani 1 1 d . . . . .
C00G C 0.32784(14) 0.79851(9) 0.76418(9) 0.0247(2) Uani 1 1 d . . . . .
H00H H 0.304919 0.849485 0.703721 0.030 Uiso 1 1 calc R U . . .
C00H C 1.14466(13) 0.34202(9) 0.83039(8) 0.0224(2) Uani 1 1 d . . . . .
C00I C 1.08137(13) 0.47825(9) 0.66579(8) 0.0205(2) Uani 1 1 d . . . . .
H00I H 1.112126 0.417794 0.625613 0.025 Uiso 1 1 calc R U . . .
C00J C 0.72067(14) 1.25818(9) 0.63154(8) 0.0239(2) Uani 1 1 d . . . . .
H00J H 0.845365 1.252121 0.615611 0.029 Uiso 1 1 calc R U . . .
H00K H 0.675636 1.333298 0.598933 0.029 Uiso 1 1 calc R U . . .
C00K C 0.67257(14) 1.03102(9) 0.75570(8) 0.0226(2) Uani 1 1 d . . . . .
H00L H 0.548741 1.031374 0.773229 0.027 Uiso 1 1 calc R U . . .
H00M H 0.724927 0.957373 0.786830 0.027 Uiso 1 1 calc R U . . .
C00L C 1.12720(14) 0.24478(9) 0.79150(9) 0.0271(2) Uani 1 1 d . . . . .
H00N H 1.080977 0.252744 0.730452 0.033 Uiso 1 1 calc R U . . .
C00M C 1.21734(14) 0.32687(10) 0.92125(8) 0.0271(2) Uani 1 1 d . . . . .
H00O H 1.232638 0.390419 0.947578 0.033 Uiso 1 1 calc R U . . .
C00N C 0.50191(15) 0.59649(9) 0.60053(9) 0.0272(2) Uani 1 1 d . . . . .
H00P H 0.383849 0.616887 0.594659 0.041 Uiso 1 1 calc R U . . .
H00Q H 0.514430 0.525590 0.648467 0.041 Uiso 1 1 calc R U . . .
H00R H 0.574263 0.588237 0.529773 0.041 Uiso 1 1 calc R U . . .
C00O C 1.26707(15) 0.21798(11) 0.97277(9) 0.0331(3) Uani 1 1 d . . . . .
H00S H 1.314276 0.209300 1.033502 0.040 Uiso 1 1 calc R U . . .
C00P C 0.71377(16) 1.12474(9) 0.80713(8) 0.0268(2) Uani 1 1 d . . . . .
H00T H 0.659994 1.115448 0.884275 0.032 Uiso 1 1 calc R U . . .
H00U H 0.837458 1.116517 0.799903 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.23171(15) 0.81394(10) 0.86810(10) 0.0302(3) Uani 1 1 d . . . . .
H00V H 0.144660 0.875888 0.876998 0.036 Uiso 1 1 calc R U . . .
C00R C 0.65089(16) 1.24435(9) 0.75448(9) 0.0278(2) Uani 1 1 d . . . . .
H00W H 0.525842 1.257030 0.770397 0.033 Uiso 1 1 calc R U . . .
H00X H 0.689121 1.300800 0.784716 0.033 Uiso 1 1 calc R U . . .
C00S C 0.49232(16) 0.63052(10) 0.84184(9) 0.0316(3) Uani 1 1 d . . . . .
H00Y H 0.579973 0.568871 0.833352 0.038 Uiso 1 1 calc R U . . .
C00T C 1.17796(16) 0.13644(10) 0.84282(10) 0.0341(3) Uani 1 1 d . . . . .
H00Z H 1.165786 0.072550 0.815738 0.041 Uiso 1 1 calc R U . . .
C00U C 0.26418(17) 0.73822(11) 0.95821(9) 0.0347(3) Uani 1 1 d . . . . .
H00 H 0.198407 0.748533 1.027366 0.042 Uiso 1 1 calc R U . . .
C00V C 1.24661(16) 0.12257(10) 0.93405(10) 0.0354(3) Uani 1 1 d . . . . .
H1 H 1.278657 0.049788 0.968946 0.042 Uiso 1 1 calc R U . . .
C00W C 0.39471(19) 0.64724(11) 0.94502(10) 0.0397(3) Uani 1 1 d . . . . .
H2 H 0.417638 0.596633 1.005687 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C004 1.2385(12) . ?
O002 H002 0.8200 . ?
O002 C00E 1.4366(11) . ?
N003 C004 1.3528(13) . ?
N003 C00B 1.4373(13) . ?
N003 C00N 1.4646(13) . ?
C004 C006 1.5191(13) . ?
C005 H005 0.9800 . ?
C005 C00C 1.5333(13) . ?
C005 C00E 1.5321(13) . ?
C005 C00K 1.5362(13) . ?
C006 H006 0.9800 . ?
C006 C009 1.5406(13) . ?
C006 C00E 1.5457(13) . ?
C007 C008 1.3941(14) . ?
C007 C009 1.5108(13) . ?
C007 C00D 1.3939(14) . ?
C008 H008 0.9300 . ?
C008 C00I 1.3895(14) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C00A H00C 0.9300 . ?
C00A C00D 1.3844(14) . ?
C00A C00F 1.3963(14) . ?
C00B C00G 1.3859(15) . ?
C00B C00S 1.3872(15) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00C C00J 1.5281(14) . ?
C00D H00F 0.9300 . ?
C00E H00G 0.9800 . ?
C00F C00H 1.4888(13) . ?
C00F C00I 1.4012(14) . ?
C00G H00H 0.9300 . ?
C00G C00Q 1.3908(15) . ?
C00H C00L 1.3961(15) . ?
C00H C00M 1.3985(15) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9700 . ?
C00J H00K 0.9700 . ?
C00J C00R 1.5234(14) . ?
C00K H00L 0.9700 . ?
C00K H00M 0.9700 . ?
C00K C00P 1.5294(14) . ?
C00L H00N 0.9300 . ?
C00L C00T 1.3871(15) . ?
C00M H00O 0.9300 . ?
C00M C00O 1.3915(15) . ?
C00N H00P 0.9600 . ?
C00N H00Q 0.9600 . ?
C00N H00R 0.9600 . ?
C00O H00S 0.9300 . ?
C00O C00V 1.3832(19) . ?
C00P H00T 0.9700 . ?
C00P H00U 0.9700 . ?
C00P C00R 1.5270(15) . ?
C00Q H00V 0.9300 . ?
C00Q C00U 1.3808(18) . ?
C00R H00W 0.9700 . ?
C00R H00X 0.9700 . ?
C00S H00Y 0.9300 . ?
C00S C00W 1.3897(17) . ?
C00T H00Z 0.9300 . ?
C00T C00V 1.3850(18) . ?
C00U H00 0.9300 . ?
C00U C00W 1.3787(19) . ?
C00V H1 0.9300 . ?
C00W H2 0.9300 . ?

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
C00E O002 H002 109.5 . . ?
C004 N003 C00B 123.88(8) . . ?
C004 N003 C00N 119.97(8) . . ?
C00B N003 C00N 115.95(8) . . ?
O001 C004 N003 121.98(9) . . ?
O001 C004 C006 119.58(9) . . ?
N003 C004 C006 118.40(8) . . ?
C00C C005 H005 108.4 . . ?
C00C C005 C00K 109.55(8) . . ?
C00E C005 H005 108.4 . . ?
C00E C005 C00C 110.35(8) . . ?
C00E C005 C00K 111.72(8) . . ?
C00K C005 H005 108.4 . . ?
C004 C006 H006 108.8 . . ?
C004 C006 C009 107.93(8) . . ?
C004 C006 C00E 109.90(8) . . ?
C009 C006 H006 108.8 . . ?
C009 C006 C00E 112.41(8) . . ?
C00E C006 H006 108.8 . . ?
C008 C007 C009 122.31(9) . . ?
C00D C007 C008 117.67(9) . . ?
C00D C007 C009 120.03(9) . . ?
C007 C008 H008 119.4 . . ?
C00I C008 C007 121.24(9) . . ?
C00I C008 H008 119.4 . . ?
C006 C009 H00A 109.0 . . ?
C006 C009 H00B 109.0 . . ?
C007 C009 C006 112.93(8) . . ?
C007 C009 H00A 109.0 . . ?
C007 C009 H00B 109.0 . . ?
H00A C009 H00B 107.8 . . ?
C00D C00A H00C 119.4 . . ?
C00D C00A C00F 121.17(9) . . ?
C00F C00A H00C 119.4 . . ?
C00G C00B N003 119.94(9) . . ?
C00G C00B C00S 120.27(10) . . ?
C00S C00B N003 119.72(10) . . ?
C005 C00C H00D 109.4 . . ?
C005 C00C H00E 109.4 . . ?
H00D C00C H00E 108.0 . . ?
C00J C00C C005 111.34(8) . . ?
C00J C00C H00D 109.4 . . ?
C00J C00C H00E 109.4 . . ?
C007 C00D H00F 119.3 . . ?
C00A C00D C007 121.38(9) . . ?
C00A C00D H00F 119.3 . . ?
O002 C00E C005 107.85(7) . . ?
O002 C00E C006 111.24(8) . . ?
O002 C00E H00G 108.1 . . ?
C005 C00E C006 113.36(8) . . ?
C005 C00E H00G 108.1 . . ?
C006 C00E H00G 108.1 . . ?
C00A C00F C00H 121.07(9) . . ?
C00A C00F C00I 117.59(9) . . ?
C00I C00F C00H 121.34(9) . . ?
C00B C00G H00H 120.3 . . ?
C00B C00G C00Q 119.36(10) . . ?
C00Q C00G H00H 120.3 . . ?
C00L C00H C00F 120.64(9) . . ?
C00L C00H C00M 118.07(10) . . ?
C00M C00H C00F 121.29(10) . . ?
C008 C00I C00F 120.93(9) . . ?
C008 C00I H00I 119.5 . . ?
C00F C00I H00I 119.5 . . ?
C00C C00J H00J 109.5 . . ?
C00C C00J H00K 109.5 . . ?
H00J C00J H00K 108.1 . . ?
C00R C00J C00C 110.80(8) . . ?
C00R C00J H00J 109.5 . . ?
C00R C00J H00K 109.5 . . ?
C005 C00K H00L 109.1 . . ?
C005 C00K H00M 109.1 . . ?
H00L C00K H00M 107.8 . . ?
C00P C00K C005 112.48(8) . . ?
C00P C00K H00L 109.1 . . ?
C00P C00K H00M 109.1 . . ?
C00H C00L H00N 119.6 . . ?
C00T C00L C00H 120.79(11) . . ?
C00T C00L H00N 119.6 . . ?
C00H C00M H00O 119.6 . . ?
C00O C00M C00H 120.87(11) . . ?
C00O C00M H00O 119.6 . . ?
N003 C00N H00P 109.5 . . ?
N003 C00N H00Q 109.5 . . ?
N003 C00N H00R 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
H00P C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
C00M C00O H00S 119.9 . . ?
C00V C00O C00M 120.29(11) . . ?
C00V C00O H00S 119.9 . . ?
C00K C00P H00T 109.1 . . ?
C00K C00P H00U 109.1 . . ?
H00T C00P H00U 107.9 . . ?
C00R C00P C00K 112.39(9) . . ?
C00R C00P H00T 109.1 . . ?
C00R C00P H00U 109.1 . . ?
C00G C00Q H00V 119.7 . . ?
C00U C00Q C00G 120.68(11) . . ?
C00U C00Q H00V 119.7 . . ?
C00J C00R C00P 110.44(9) . . ?
C00J C00R H00W 109.6 . . ?
C00J C00R H00X 109.6 . . ?
C00P C00R H00W 109.6 . . ?
C00P C00R H00X 109.6 . . ?
H00W C00R H00X 108.1 . . ?
C00B C00S H00Y 120.2 . . ?
C00B C00S C00W 119.55(11) . . ?
C00W C00S H00Y 120.2 . . ?
C00L C00T H00Z 119.7 . . ?
C00V C00T C00L 120.59(11) . . ?
C00V C00T H00Z 119.7 . . ?
C00Q C00U H00 120.2 . . ?
C00W C00U C00Q 119.58(11) . . ?
C00W C00U H00 120.2 . . ?
C00O C00V C00T 119.39(10) . . ?
C00O C00V H1 120.3 . . ?
C00T C00V H1 120.3 . . ?
C00S C00W H2 119.7 . . ?
C00U C00W C00S 120.56(11) . . ?
C00U C00W H2 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C004 C006 C009 -56.60(11) . . . . ?
O001 C004 C006 C00E 66.32(11) . . . . ?
N003 C004 C006 C009 121.13(9) . . . . ?
N003 C004 C006 C00E -115.96(9) . . . . ?
N003 C00B C00G C00Q 176.81(9) . . . . ?
N003 C00B C00S C00W -176.72(11) . . . . ?
C004 N003 C00B C00G 73.83(13) . . . . ?
C004 N003 C00B C00S -109.26(12) . . . . ?
C004 C006 C009 C007 -60.04(10) . . . . ?
C004 C006 C00E O002 -60.57(10) . . . . ?
C004 C006 C00E C005 177.68(8) . . . . ?
C005 C00C C00J C00R -59.18(11) . . . . ?
C005 C00K C00P C00R 53.17(12) . . . . ?
C007 C008 C00I C00F 0.27(15) . . . . ?
C008 C007 C009 C006 95.16(11) . . . . ?
C008 C007 C00D C00A 1.36(15) . . . . ?
C009 C006 C00E O002 59.66(10) . . . . ?
C009 C006 C00E C005 -62.09(10) . . . . ?
C009 C007 C008 C00I 178.14(9) . . . . ?
C009 C007 C00D C00A -178.13(9) . . . . ?
C00A C00F C00H C00L 153.89(10) . . . . ?
C00A C00F C00H C00M -26.18(15) . . . . ?
C00A C00F C00I C008 0.80(15) . . . . ?
C00B N003 C004 O001 -170.37(9) . . . . ?
C00B N003 C004 C006 11.96(14) . . . . ?
C00B C00G C00Q C00U -0.42(16) . . . . ?
C00B C00S C00W C00U 0.22(19) . . . . ?
C00C C005 C00E O002 61.44(10) . . . . ?
C00C C005 C00E C006 -174.94(8) . . . . ?
C00C C005 C00K C00P -53.57(11) . . . . ?
C00C C00J C00R C00P 56.67(12) . . . . ?
C00D C007 C008 C00I -1.34(15) . . . . ?
C00D C007 C009 C006 -85.38(11) . . . . ?
C00D C00A C00F C00H 179.12(9) . . . . ?
C00D C00A C00F C00I -0.78(15) . . . . ?
C00E C005 C00C C00J -179.96(8) . . . . ?
C00E C005 C00K C00P -176.17(8) . . . . ?
C00E C006 C009 C007 178.60(8) . . . . ?
C00F C00A C00D C007 -0.31(16) . . . . ?
C00F C00H C00L C00T -179.01(10) . . . . ?
C00F C00H C00M C00O 178.62(10) . . . . ?
C00G C00B C00S C00W 0.18(17) . . . . ?
C00G C00Q C00U C00W 0.82(18) . . . . ?
C00H C00F C00I C008 -179.10(9) . . . . ?
C00H C00L C00T C00V 0.20(17) . . . . ?
C00H C00M C00O C00V 0.57(17) . . . . ?
C00I C00F C00H C00L -26.22(15) . . . . ?
C00I C00F C00H C00M 153.72(10) . . . . ?
C00K C005 C00C C00J 56.63(11) . . . . ?
C00K C005 C00E O002 -176.42(7) . . . . ?
C00K C005 C00E C006 -52.80(11) . . . . ?
C00K C00P C00R C00J -53.87(12) . . . . ?
C00L C00H C00M C00O -1.44(15) . . . . ?
C00L C00T C00V C00O -1.10(18) . . . . ?
C00M C00H C00L C00T 1.06(16) . . . . ?
C00M C00O C00V C00T 0.71(17) . . . . ?
C00N N003 C004 O001 4.31(14) . . . . ?
C00N N003 C004 C006 -173.36(9) . . . . ?
C00N N003 C00B C00G -101.05(11) . . . . ?
C00N N003 C00B C00S 75.87(12) . . . . ?
C00Q C00U C00W C00S -0.72(19) . . . . ?
C00S C00B C00G C00Q -0.08(16) . . . . ?

_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 1.902
_oxdiff_exptl_absorpt_empirical_full_min 0.682
