# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3s
_database_code_depnum_ccdc_archive 'CCDC 2073270'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 O3'
_chemical_formula_sum            'C31 H28 O3'
_chemical_formula_weight         448.53
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4508(3)
_cell_length_b                   10.5895(3)
_cell_length_c                   24.6688(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2468.84(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    289.62(18)
_cell_measurement_theta_max      71.3430
_cell_measurement_theta_min      4.5040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10698
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.051
_diffrn_reflns_theta_max         67.051
_diffrn_reflns_theta_min         4.544
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.62(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -19.00   1.00    1.00    --  -36.04 -57.00  60.00   84
  2  ω   -105.00 -48.00   1.00    1.00    --  -36.04-161.00-149.00   57
  3  ω   -105.00 -17.00   1.00    1.00    --  -36.04 -38.00  60.00   88
  4  ω    -89.00  -2.00   1.00    1.00    --  -36.04 125.00-150.00   87
  5  ω     39.00 124.00   1.00    2.52    --  106.21 -61.00 -60.00   85
  6  ω     39.00 124.00   1.00    2.52    --  106.21 -61.00-180.00   85
  7  ω     38.00 124.00   1.00    2.52    --  106.21 -45.00-150.00   86
  8  ω    100.00 176.00   1.00    2.52    --  106.21 111.00-120.00   76
  9  ω     37.00 109.00   1.00    2.52    --  106.21 -94.00 -90.00   72
 10  ω     37.00 109.00   1.00    2.52    --  106.21 -94.00 150.00   72
 11  ω     37.00 138.00   1.00    2.52    --  106.21   0.00 120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0355481000
_diffrn_orient_matrix_UB_12      -0.1012815000
_diffrn_orient_matrix_UB_13      0.0427346000
_diffrn_orient_matrix_UB_21      0.0652527000
_diffrn_orient_matrix_UB_22      -0.1022627000
_diffrn_orient_matrix_UB_23      -0.0367019000
_diffrn_orient_matrix_UB_31      0.1451035000
_diffrn_orient_matrix_UB_32      0.0211522000
_diffrn_orient_matrix_UB_33      0.0269635000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.747
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4038
_reflns_number_total             4401
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.264
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.059
_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)+(0.1283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1746
_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
2. Rigid bond restraints
 C00Q, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00Q, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00Q, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C00Q \\sim C2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.02
C00Q \\sim C1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.02
C00Q \\sim C3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.02
4.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00B(H00B)
4.b Secondary CH2 refined with riding coordinates:
 C00I(H00C,H00D)
4.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V)
4.d X=CH2 refined with riding coordinates:
 C00R(H00F,H00I)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.9127(3) 0.5627(2) 0.86677(10) 0.0534(6) Uani 1 1 d . . . . .
O002 O 0.6042(3) 0.8093(2) 0.75971(11) 0.0597(7) Uani 1 1 d . . . . .
O003 O 0.8373(4) 0.2585(3) 0.77493(16) 0.0852(11) Uani 1 1 d . . . . .
C004 C 0.8534(3) 0.6503(3) 0.84417(12) 0.0400(6) Uani 1 1 d . . . . .
C005 C 0.7524(3) 0.6396(3) 0.79573(11) 0.0381(6) Uani 1 1 d . . . . .
C006 C 0.5236(3) 0.5852(3) 0.84740(14) 0.0461(7) Uani 1 1 d . . . . .
C007 C 0.7826(3) 0.8584(3) 0.82554(11) 0.0418(7) Uani 1 1 d . . . . .
C008 C 0.7643(3) 0.6045(3) 0.69127(12) 0.0431(7) Uani 1 1 d . . . . .
C009 C 0.8708(3) 0.7854(3) 0.85776(11) 0.0421(7) Uani 1 1 d . . . . .
C00A C 0.6279(3) 0.5458(3) 0.80356(12) 0.0403(7) Uani 1 1 d . . . . .
H00A H 0.5746 0.5473 0.7695 0.048 Uiso 1 1 calc R . . . .
C00B C 0.8425(3) 0.5988(3) 0.74498(12) 0.0417(7) Uani 1 1 d . . . . .
H00B H 0.9223 0.6576 0.7424 0.050 Uiso 1 1 calc R . . . .
C00C C 0.6379(4) 0.6112(4) 0.58716(12) 0.0525(9) Uani 1 1 d . . . . .
C00D C 0.6804(3) 0.4108(3) 0.81000(12) 0.0427(7) Uani 1 1 d . . . . .
C00E C 0.7811(4) 0.7068(3) 0.65713(14) 0.0489(7) Uani 1 1 d . . . . .
H00E H 0.8349 0.7752 0.6687 0.059 Uiso 1 1 calc R . . . .
C00F C 0.6988(3) 0.7760(3) 0.78901(12) 0.0421(7) Uani 1 1 d . . . . .
C00G C 0.7826(4) 0.9895(3) 0.82983(14) 0.0511(8) Uani 1 1 d . . . . .
H00G H 0.7235 1.0388 0.8084 0.061 Uiso 1 1 calc R . . . .
C00H C 0.6813(4) 0.5054(4) 0.67239(14) 0.0540(8) Uani 1 1 d . . . . .
H00H H 0.6670 0.4352 0.6943 0.065 Uiso 1 1 calc R . . . .
C00I C 0.9051(3) 0.4667(3) 0.75486(14) 0.0475(7) Uani 1 1 d . . . . .
H00C H 0.9390 0.4344 0.7205 0.057 Uiso 1 1 calc R . . . .
H00D H 0.9866 0.4759 0.7784 0.057 Uiso 1 1 calc R . . . .
C00J C 0.6195(4) 0.5093(4) 0.62157(14) 0.0575(9) Uani 1 1 d . . . . .
H00J H 0.5641 0.4417 0.6102 0.069 Uiso 1 1 calc R . . . .
C00K C 0.8081(4) 0.3687(3) 0.77949(14) 0.0514(8) Uani 1 1 d . . . . .
C00L C 0.9604(5) 0.9704(4) 0.89952(16) 0.0629(10) Uani 1 1 d . . . . .
H00L H 1.0195 1.0095 0.9246 0.076 Uiso 1 1 calc R . . . .
C00M C 0.9606(4) 0.8401(4) 0.89531(14) 0.0541(8) Uani 1 1 d . . . . .
H00M H 1.0192 0.7909 0.9170 0.065 Uiso 1 1 calc R . . . .
C00N C 0.7199(4) 0.7102(4) 0.60623(14) 0.0530(8) Uani 1 1 d . . . . .
H00N H 0.7340 0.7805 0.5843 0.064 Uiso 1 1 calc R . . . .
C00O C 0.5595(5) 0.5976(5) 0.90063(15) 0.0708(12) Uani 1 1 d . . . . .
H00O H 0.6528 0.5836 0.9110 0.085 Uiso 1 1 calc R . . . .
C00P C 0.8729(5) 1.0438(4) 0.86680(17) 0.0614(10) Uani 1 1 d . . . . .
H00P H 0.8756 1.1313 0.8700 0.074 Uiso 1 1 calc R . . . .
C00Q C 0.5762(5) 0.6100(6) 0.52955(15) 0.0759(11) Uani 1 1 d . U . . .
C00R C 0.6110(5) 0.3249(4) 0.8383(2) 0.0689(11) Uani 1 1 d . . . . .
H00F H 0.6423 0.2417 0.8387 0.083 Uiso 1 1 calc R . . . .
H00I H 0.5308 0.3477 0.8578 0.083 Uiso 1 1 calc R . . . .
C00S C 0.3845(4) 0.6068(6) 0.8330(2) 0.0827(15) Uani 1 1 d . . . . .
H00S H 0.3574 0.6013 0.7968 0.099 Uiso 1 1 calc R . . . .
C00T C 0.4610(7) 0.6302(6) 0.93957(18) 0.0889(17) Uani 1 1 d . . . . .
H00T H 0.4889 0.6407 0.9754 0.107 Uiso 1 1 calc R . . . .
C00U C 0.3224(6) 0.6470(7) 0.9254(3) 0.0957(18) Uani 1 1 d . . . . .
H00U H 0.2546 0.6652 0.9516 0.115 Uiso 1 1 calc R . . . .
C00V C 0.2853(6) 0.6367(8) 0.8724(3) 0.109(2) Uani 1 1 d . . . . .
H00V H 0.1917 0.6499 0.8623 0.131 Uiso 1 1 calc R . . . .
C1 C 0.4330(9) 0.5518(10) 0.5283(3) 0.141(3) Uani 1 1 d . U . . .
H1A H 0.4415 0.4619 0.5323 0.211 Uiso 1 1 calc GR . . . .
H1B H 0.3881 0.5708 0.4944 0.211 Uiso 1 1 calc GR . . . .
H1C H 0.3771 0.5851 0.5575 0.211 Uiso 1 1 calc GR . . . .
C2 C 0.5605(11) 0.7421(10) 0.5064(3) 0.139(3) Uani 1 1 d . U . . .
H2A H 0.4825 0.7839 0.5237 0.208 Uiso 1 1 calc GR . . . .
H2B H 0.5433 0.7369 0.4682 0.208 Uiso 1 1 calc GR . . . .
H2C H 0.6458 0.7890 0.5128 0.208 Uiso 1 1 calc GR . . . .
C3 C 0.6736(10) 0.5339(12) 0.4947(2) 0.172(5) Uani 1 1 d . U . . .
H3A H 0.7620 0.5775 0.4908 0.258 Uiso 1 1 calc GR . . . .
H3B H 0.6315 0.5222 0.4596 0.258 Uiso 1 1 calc GR . . . .
H3C H 0.6896 0.4531 0.5112 0.258 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
O001 C004 1.218(4) . ?
O002 C00F 1.202(4) . ?
O003 C00K 1.205(5) . ?
C004 C005 1.534(4) . ?
C004 C009 1.479(5) . ?
C005 C00A 1.552(4) . ?
C005 C00B 1.575(4) . ?
C005 C00F 1.539(4) . ?
C006 C00A 1.522(4) . ?
C006 C00O 1.363(5) . ?
C006 C00S 1.380(6) . ?
C007 C009 1.387(4) . ?
C007 C00F 1.484(5) . ?
C007 C00G 1.393(5) . ?
C008 C00B 1.518(4) . ?
C008 C00E 1.381(5) . ?
C008 C00H 1.390(5) . ?
C009 C00M 1.383(5) . ?
C00A H00A 0.9800 . ?
C00A C00D 1.522(4) . ?
C00B H00B 0.9800 . ?
C00B C00I 1.538(5) . ?
C00C C00J 1.383(6) . ?
C00C C00N 1.385(6) . ?
C00C C00Q 1.536(5) . ?
C00D C00K 1.490(5) . ?
C00D C00R 1.320(5) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.383(5) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.374(6) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.384(5) . ?
C00I H00C 0.9700 . ?
C00I H00D 0.9700 . ?
C00I C00K 1.512(5) . ?
C00J H00J 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.384(6) . ?
C00L C00P 1.392(6) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.382(6) . ?
C00P H00P 0.9300 . ?
C00Q C1 1.487(9) . ?
C00Q C2 1.518(11) . ?
C00Q C3 1.495(8) . ?
C00R H00F 0.9300 . ?
C00R H00I 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00V 1.387(7) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.368(10) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.358(10) . ?
C00V H00V 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 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
O001 C004 C005 125.9(3) . . ?
O001 C004 C009 125.6(3) . . ?
C009 C004 C005 108.5(2) . . ?
C004 C005 C00A 115.0(2) . . ?
C004 C005 C00B 107.7(2) . . ?
C004 C005 C00F 102.7(2) . . ?
C00A C005 C00B 109.5(2) . . ?
C00F C005 C00A 111.3(3) . . ?
C00F C005 C00B 110.5(2) . . ?
C00O C006 C00A 123.3(3) . . ?
C00O C006 C00S 118.0(4) . . ?
C00S C006 C00A 118.6(3) . . ?
C009 C007 C00F 110.0(3) . . ?
C009 C007 C00G 120.8(3) . . ?
C00G C007 C00F 129.2(3) . . ?
C00E C008 C00B 120.5(3) . . ?
C00E C008 C00H 116.9(3) . . ?
C00H C008 C00B 122.5(3) . . ?
C007 C009 C004 110.0(3) . . ?
C00M C009 C004 128.7(3) . . ?
C00M C009 C007 121.2(3) . . ?
C005 C00A H00A 105.8 . . ?
C006 C00A C005 113.8(3) . . ?
C006 C00A H00A 105.8 . . ?
C006 C00A C00D 113.3(3) . . ?
C00D C00A C005 111.5(2) . . ?
C00D C00A H00A 105.8 . . ?
C005 C00B H00B 107.0 . . ?
C008 C00B C005 114.8(2) . . ?
C008 C00B H00B 107.0 . . ?
C008 C00B C00I 111.2(3) . . ?
C00I C00B C005 109.4(2) . . ?
C00I C00B H00B 107.0 . . ?
C00J C00C C00N 116.9(3) . . ?
C00J C00C C00Q 120.9(4) . . ?
C00N C00C C00Q 122.1(4) . . ?
C00K C00D C00A 119.5(3) . . ?
C00R C00D C00A 122.7(3) . . ?
C00R C00D C00K 117.6(3) . . ?
C008 C00E H00E 119.1 . . ?
C008 C00E C00N 121.8(3) . . ?
C00N C00E H00E 119.1 . . ?
O002 C00F C005 125.8(3) . . ?
O002 C00F C007 126.1(3) . . ?
C007 C00F C005 108.1(2) . . ?
C007 C00G H00G 121.1 . . ?
C00P C00G C007 117.8(3) . . ?
C00P C00G H00G 121.1 . . ?
C008 C00H H00H 119.4 . . ?
C00J C00H C008 121.3(3) . . ?
C00J C00H H00H 119.4 . . ?
C00B C00I H00C 108.0 . . ?
C00B C00I H00D 108.0 . . ?
H00C C00I H00D 107.3 . . ?
C00K C00I C00B 117.1(3) . . ?
C00K C00I H00C 108.0 . . ?
C00K C00I H00D 108.0 . . ?
C00C C00J C00H 121.8(4) . . ?
C00C C00J H00J 119.1 . . ?
C00H C00J H00J 119.1 . . ?
O003 C00K C00D 121.5(3) . . ?
O003 C00K C00I 119.3(3) . . ?
C00D C00K C00I 119.2(3) . . ?
C00M C00L H00L 119.5 . . ?
C00M C00L C00P 120.9(4) . . ?
C00P C00L H00L 119.5 . . ?
C009 C00M C00L 117.9(4) . . ?
C009 C00M H00M 121.1 . . ?
C00L C00M H00M 121.1 . . ?
C00C C00N H00N 119.3 . . ?
C00E C00N C00C 121.5(3) . . ?
C00E C00N H00N 119.3 . . ?
C006 C00O H00O 119.1 . . ?
C006 C00O C00T 121.7(4) . . ?
C00T C00O H00O 119.1 . . ?
C00G C00P C00L 121.3(4) . . ?
C00G C00P H00P 119.3 . . ?
C00L C00P H00P 119.3 . . ?
C1 C00Q C00C 111.6(4) . . ?
C1 C00Q C2 106.6(6) . . ?
C1 C00Q C3 108.9(7) . . ?
C2 C00Q C00C 112.2(5) . . ?
C3 C00Q C00C 107.6(4) . . ?
C3 C00Q C2 109.9(7) . . ?
C00D C00R H00F 120.0 . . ?
C00D C00R H00I 120.0 . . ?
H00F C00R H00I 120.0 . . ?
C006 C00S H00S 120.0 . . ?
C006 C00S C00V 120.1(5) . . ?
C00V C00S H00S 120.0 . . ?
C00O C00T H00T 120.0 . . ?
C00U C00T C00O 120.0(5) . . ?
C00U C00T H00T 120.0 . . ?
C00T C00U H00U 120.6 . . ?
C00V C00U C00T 118.9(4) . . ?
C00V C00U H00U 120.6 . . ?
C00S C00V H00V 119.4 . . ?
C00U C00V C00S 121.2(5) . . ?
C00U C00V H00V 119.4 . . ?
C00Q C1 H1A 109.5 . . ?
C00Q C1 H1B 109.5 . . ?
C00Q C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00Q C2 H2A 109.5 . . ?
C00Q C2 H2B 109.5 . . ?
C00Q C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00Q C3 H3A 109.5 . . ?
C00Q C3 H3B 109.5 . . ?
C00Q C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-12-03
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.676
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_6g
_database_code_depnum_ccdc_archive 'CCDC 2073271'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H31 N O6'
_chemical_formula_sum            'C33 H31 N O6'
_chemical_formula_weight         537.59
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.1259(4)
_cell_length_b                   16.6316(3)
_cell_length_c                   9.8931(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2817.86(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6185
_cell_measurement_temperature    296.2(4)
_cell_measurement_theta_max      71.2630
_cell_measurement_theta_min      4.4660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15409
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.406
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -16.00   1.00    3.66    --  -34.98 -57.00-150.00   87
  2  ω     16.00 103.00   1.00    3.66    --   34.98  57.00 -60.00   87
  3  ω     13.00 106.00   1.00    3.66    --   34.98  38.00  90.00   93
  4  ω     23.00  90.00   1.00    3.66    --   34.98-125.00-150.00   67
  5  ω      1.00  75.00   1.00    3.66    --   34.98 -99.00  60.00   74
  6  ω    -33.00  53.00   1.00    3.66    --   34.98 -57.00 -60.00   86
  7  ω     35.00 152.00   1.00   14.66    --  106.90 -15.00 150.00  117
  8  ω     87.00 175.00   1.00   14.66    --  106.90  61.00-180.00   88
  9  ω    100.00 178.00   1.00   14.66    --  106.90 111.00  60.00   78
 10  ω     37.00 110.00   1.00   14.66    --  106.90 -94.00-180.00   73
 11  ω     37.00 110.00   1.00   14.66    --  106.90 -94.00-150.00   73
 12  ω    100.00 178.00   1.00   14.66    --  106.90 111.00 150.00   78
 13  ω     39.00 127.00   1.00   14.66    --  106.90 -61.00 150.00   88
 14  ω     87.00 177.00   1.00   14.66    --  106.90  45.00 -60.00   90
 15  ω    -36.00  42.00   1.00    3.66    --   34.98 -38.00 150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0877520000
_diffrn_orient_matrix_UB_12      -0.0157110000
_diffrn_orient_matrix_UB_13      0.0217660000
_diffrn_orient_matrix_UB_21      0.0097377000
_diffrn_orient_matrix_UB_22      -0.0170038000
_diffrn_orient_matrix_UB_23      -0.1521418000
_diffrn_orient_matrix_UB_31      0.0172404000
_diffrn_orient_matrix_UB_32      0.0896858000
_diffrn_orient_matrix_UB_33      -0.0250625000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.756
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                5076
_reflns_number_total             5384
_reflns_odcompleteness_completeness 99.93
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.387
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 1726 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(18)
_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     365
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1316
_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)+(0.0897P)²+13.1691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3236
_refine_ls_wR_factor_ref         0.3259
_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
2.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00L(H00L), C00P(H00P), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C013(H013),
 C014(H014)
2.d X=CH2 refined with riding coordinates:
 C00X(H00K,H00M)
2.e Idealised Me refined as rotating group:
 C00V(H00G,H00I,H00J), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,
 H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.3712(5) -0.7170(4) -0.5425(9) 0.067(2) Uani 1 1 d . . . . .
O002 O -0.3706(6) -0.5610(5) -0.5683(10) 0.077(3) Uani 1 1 d . . . . .
O003 O -0.5488(5) -0.5609(4) -0.5013(11) 0.078(3) Uani 1 1 d . . . . .
N004 N -0.4019(5) -0.6335(4) -0.3709(8) 0.0457(19) Uani 1 1 d . . . . .
O005 O -0.5053(6) -0.6771(5) 0.0760(9) 0.077(3) Uani 1 1 d . . . . .
O006 O -0.4011(7) -0.7681(5) -0.3393(10) 0.086(3) Uani 1 1 d . . . . .
C007 C -0.3920(7) -0.7142(6) -0.4176(15) 0.062(3) Uani 1 1 d . . . . .
O008 O -0.3579(7) -0.3186(7) -0.6591(12) 0.105(4) Uani 1 1 d . . . . .
C009 C -0.4351(6) -0.6121(6) -0.2475(15) 0.061(3) Uani 1 1 d . . . . .
C00A C -0.4207(6) -0.4922(6) -0.3681(14) 0.056(3) Uani 1 1 d . . . . .
C00B C -0.4842(6) -0.4403(6) -0.4359(12) 0.055(3) Uani 1 1 d . . . . .
H00B H -0.4999 -0.3982 -0.3723 0.066 Uiso 1 1 calc R . . . .
C00C C -0.4843(7) -0.4977(6) -0.1315(15) 0.067(3) Uani 1 1 d . . . . .
H00C H -0.4951 -0.4429 -0.1297 0.080 Uiso 1 1 calc R . . . .
C00D C -0.4535(6) -0.6594(6) -0.1431(10) 0.050(2) Uani 1 1 d . . . . .
H00D H -0.4438 -0.7144 -0.1471 0.060 Uiso 1 1 calc R . . . .
C00E C -0.4488(6) -0.5296(6) -0.2441(15) 0.063(3) Uani 1 1 d . . . . .
C00F C -0.5045(7) -0.5439(7) -0.0211(13) 0.062(3) Uani 1 1 d . . . . .
H00F H -0.5286 -0.5213 0.0541 0.075 Uiso 1 1 calc R . . . .
C00G C -0.4877(6) -0.6252(6) -0.0262(11) 0.055(2) Uani 1 1 d . . . . .
C00H C -0.3453(6) -0.4389(6) -0.3466(13) 0.056(3) Uani 1 1 d . . . . .
H00H H -0.3038 -0.4762 -0.3196 0.068 Uiso 1 1 calc R . . . .
C00I C -0.3172(7) -0.3993(6) -0.4758(15) 0.065(3) Uani 1 1 d . . . . .
C00J C -0.3594(7) -0.7954(6) -0.6106(14) 0.064(3) Uani 1 1 d . . . . .
C00K C -0.5561(7) -0.4902(6) -0.4710(14) 0.061(3) Uani 1 1 d . . . . .
C00L C -0.3893(7) -0.3047(6) -0.2501(16) 0.069(3) Uani 1 1 d . . . . .
H00L H -0.4072 -0.2894 -0.3351 0.083 Uiso 1 1 calc R . . . .
C00M C -0.3959(6) -0.5633(6) -0.4593(13) 0.055(3) Uani 1 1 d . . . . .
C00N C -0.3540(6) -0.3793(6) -0.2300(13) 0.059(3) Uani 1 1 d . . . . .
C00O C -0.4593(8) -0.3991(7) -0.5723(14) 0.069(3) Uani 1 1 d . . . . .
H00A H -0.4654 -0.4376 -0.6452 0.083 Uiso 1 1 calc R . . . .
H00E H -0.4943 -0.3546 -0.5902 0.083 Uiso 1 1 calc R . . . .
C00P C -0.6907(7) -0.4824(7) -0.5674(14) 0.067(3) Uani 1 1 d . . . . .
H00P H -0.6779 -0.5272 -0.6192 0.080 Uiso 1 1 calc R . . . .
C00Q C -0.6353(6) -0.4499(6) -0.4746(13) 0.059(3) Uani 1 1 d . . . . .
C00R C -0.3754(8) -0.3679(7) -0.5730(15) 0.074(4) Uani 1 1 d . . . . .
C00S C -0.6543(7) -0.3852(7) -0.4035(15) 0.069(3) Uani 1 1 d . . . . .
H00S H -0.6173 -0.3616 -0.3472 0.083 Uiso 1 1 calc R . . . .
C00T C -0.7282(8) -0.3522(9) -0.4117(14) 0.074(3) Uani 1 1 d . . . . .
H00T H -0.7414 -0.3086 -0.3576 0.089 Uiso 1 1 calc R . . . .
C00U C -0.3970(8) -0.2539(8) -0.140(2) 0.088(5) Uani 1 1 d . . . . .
H00U H -0.4177 -0.2029 -0.1529 0.106 Uiso 1 1 calc R . . . .
C00V C -0.2978(9) -0.8450(8) -0.5390(14) 0.081(4) Uani 1 1 d . . . . .
H00G H -0.2493 -0.8161 -0.5382 0.121 Uiso 1 1 calc GR . . . .
H00I H -0.2910 -0.8951 -0.5857 0.121 Uiso 1 1 calc GR . . . .
H00J H -0.3141 -0.8553 -0.4478 0.121 Uiso 1 1 calc GR . . . .
C00W C -0.3258(9) -0.3996(9) -0.1034(17) 0.087(5) Uani 1 1 d . . . . .
H00W H -0.2994 -0.4479 -0.0907 0.104 Uiso 1 1 calc R . . . .
C00X C -0.2431(8) -0.3898(9) -0.5014(17) 0.086(4) Uani 1 1 d . . . . .
H00K H -0.2274 -0.3636 -0.5798 0.103 Uiso 1 1 calc R . . . .
H00M H -0.2059 -0.4092 -0.4411 0.103 Uiso 1 1 calc R . . . .
C00Y C -0.7628(8) -0.4476(9) -0.5802(16) 0.077(4) Uani 1 1 d . . . . .
H00Y H -0.7985 -0.4670 -0.6430 0.092 Uiso 1 1 calc R . . . .
C00Z C -0.7816(8) -0.3834(10) -0.4986(19) 0.091(5) Uani 1 1 d . . . . .
H00Z H -0.8313 -0.3612 -0.5031 0.109 Uiso 1 1 calc R . . . .
C010 C -0.3309(9) -0.7698(7) -0.7452(14) 0.078(4) Uani 1 1 d . . . . .
H01A H -0.3745 -0.7541 -0.8003 0.117 Uiso 1 1 calc GR . . . .
H01B H -0.3039 -0.8136 -0.7876 0.117 Uiso 1 1 calc GR . . . .
H01C H -0.2960 -0.7250 -0.7350 0.117 Uiso 1 1 calc GR . . . .
C011 C -0.4355(9) -0.8398(8) -0.6169(15) 0.083(4) Uani 1 1 d . . . . .
H01D H -0.4538 -0.8501 -0.5268 0.124 Uiso 1 1 calc GR . . . .
H01E H -0.4282 -0.8898 -0.6635 0.124 Uiso 1 1 calc GR . . . .
H01F H -0.4733 -0.8078 -0.6644 0.124 Uiso 1 1 calc GR . . . .
C012 C -0.5280(10) -0.6456(10) 0.2019(15) 0.096(5) Uani 1 1 d . . . . .
H01G H -0.5688 -0.6068 0.1888 0.143 Uiso 1 1 calc GR . . . .
H01H H -0.4840 -0.6202 0.2442 0.143 Uiso 1 1 calc GR . . . .
H01I H -0.5467 -0.6884 0.2585 0.143 Uiso 1 1 calc GR . . . .
C013 C -0.3374(10) -0.3472(13) 0.0056(15) 0.101(6) Uani 1 1 d . . . . .
H013 H -0.3188 -0.3616 0.0906 0.121 Uiso 1 1 calc R . . . .
C014 C -0.3748(10) -0.2764(12) -0.0093(14) 0.093(5) Uani 1 1 d . . . . .
H014 H -0.3854 -0.2437 0.0647 0.112 Uiso 1 1 calc R . . . .


_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 C007 1.287(15) . ?
O001 C00J 1.480(13) . ?
O002 C00M 1.162(14) . ?
O003 C00K 1.219(12) . ?
N004 C007 1.430(12) . ?
N004 C009 1.392(15) . ?
N004 C00M 1.463(14) . ?
O005 C00G 1.363(13) . ?
O005 C012 1.406(16) . ?
O006 C007 1.195(14) . ?
O008 C00R 1.220(16) . ?
C009 C00D 1.337(16) . ?
C009 C00E 1.393(13) . ?
C00A C00B 1.542(15) . ?
C00A C00E 1.457(18) . ?
C00A C00H 1.581(14) . ?
C00A C00M 1.547(14) . ?
C00B H00B 0.9800 . ?
C00B C00K 1.525(15) . ?
C00B C00O 1.572(16) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.375(18) . ?
C00C C00F 1.380(18) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.417(14) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.382(15) . ?
C00H H00H 0.9800 . ?
C00H C00I 1.517(17) . ?
C00H C00N 1.528(16) . ?
C00I C00R 1.48(2) . ?
C00I C00X 1.304(16) . ?
C00J C00V 1.515(18) . ?
C00J C010 1.480(17) . ?
C00J C011 1.500(18) . ?
C00K C00Q 1.512(15) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.395(15) . ?
C00L C00U 1.39(2) . ?
C00N C00W 1.384(19) . ?
C00O H00A 0.9700 . ?
C00O H00E 0.9700 . ?
C00O C00R 1.528(18) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.427(16) . ?
C00P C00Y 1.368(18) . ?
C00Q C00S 1.327(16) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.382(18) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.36(2) . ?
C00U H00U 0.9300 . ?
C00U C014 1.40(2) . ?
C00V H00G 0.9600 . ?
C00V H00I 0.9600 . ?
C00V H00J 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C013 1.40(2) . ?
C00X H00K 0.9300 . ?
C00X H00M 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.38(2) . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H013 0.9300 . ?
C013 C014 1.35(2) . ?
C014 H014 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
C007 O001 C00J 120.5(9) . . ?
C007 N004 C00M 123.2(9) . . ?
C009 N004 C007 124.9(9) . . ?
C009 N004 C00M 110.4(8) . . ?
C00G O005 C012 118.8(10) . . ?
O001 C007 N004 112.2(10) . . ?
O006 C007 O001 129.2(11) . . ?
O006 C007 N004 118.6(12) . . ?
N004 C009 C00E 110.0(11) . . ?
C00D C009 N004 128.5(9) . . ?
C00D C009 C00E 121.5(12) . . ?
C00B C00A C00H 108.7(8) . . ?
C00B C00A C00M 111.6(10) . . ?
C00E C00A C00B 111.9(9) . . ?
C00E C00A C00H 113.2(11) . . ?
C00E C00A C00M 104.8(9) . . ?
C00M C00A C00H 106.4(8) . . ?
C00A C00B H00B 108.3 . . ?
C00A C00B C00O 115.2(10) . . ?
C00K C00B C00A 111.3(8) . . ?
C00K C00B H00B 108.3 . . ?
C00K C00B C00O 105.1(10) . . ?
C00O C00B H00B 108.3 . . ?
C00E C00C H00C 118.7 . . ?
C00E C00C C00F 122.5(10) . . ?
C00F C00C H00C 118.7 . . ?
C009 C00D H00D 120.3 . . ?
C009 C00D C00G 119.4(9) . . ?
C00G C00D H00D 120.3 . . ?
C009 C00E C00A 110.1(11) . . ?
C00C C00E C009 118.3(12) . . ?
C00C C00E C00A 131.6(9) . . ?
C00C C00F H00F 121.2 . . ?
C00C C00F C00G 117.6(11) . . ?
C00G C00F H00F 121.2 . . ?
O005 C00G C00D 116.2(9) . . ?
O005 C00G C00F 123.1(10) . . ?
C00F C00G C00D 120.6(10) . . ?
C00A C00H H00H 106.0 . . ?
C00I C00H C00A 112.9(11) . . ?
C00I C00H H00H 106.0 . . ?
C00I C00H C00N 112.6(8) . . ?
C00N C00H C00A 112.7(8) . . ?
C00N C00H H00H 106.0 . . ?
C00R C00I C00H 119.2(10) . . ?
C00X C00I C00H 121.6(14) . . ?
C00X C00I C00R 119.1(14) . . ?
O001 C00J C00V 111.2(11) . . ?
O001 C00J C011 109.5(10) . . ?
C010 C00J O001 101.6(8) . . ?
C010 C00J C00V 110.4(11) . . ?
C010 C00J C011 113.0(13) . . ?
C011 C00J C00V 110.9(11) . . ?
O003 C00K C00B 119.8(10) . . ?
O003 C00K C00Q 120.9(10) . . ?
C00Q C00K C00B 119.2(9) . . ?
C00N C00L H00L 121.0 . . ?
C00U C00L H00L 121.0 . . ?
C00U C00L C00N 118.0(14) . . ?
O002 C00M N004 127.4(10) . . ?
O002 C00M C00A 128.2(11) . . ?
N004 C00M C00A 104.0(9) . . ?
C00L C00N C00H 120.8(12) . . ?
C00W C00N C00H 119.4(11) . . ?
C00W C00N C00L 119.8(13) . . ?
C00B C00O H00A 108.7 . . ?
C00B C00O H00E 108.7 . . ?
H00A C00O H00E 107.6 . . ?
C00R C00O C00B 114.0(11) . . ?
C00R C00O H00A 108.7 . . ?
C00R C00O H00E 108.7 . . ?
C00Q C00P H00P 120.0 . . ?
C00Y C00P H00P 120.0 . . ?
C00Y C00P C00Q 119.9(13) . . ?
C00P C00Q C00K 116.4(10) . . ?
C00S C00Q C00K 124.5(12) . . ?
C00S C00Q C00P 119.0(11) . . ?
O008 C00R C00I 121.7(12) . . ?
O008 C00R C00O 117.5(14) . . ?
C00I C00R C00O 120.7(11) . . ?
C00Q C00S H00S 119.5 . . ?
C00Q C00S C00T 121.0(13) . . ?
C00T C00S H00S 119.5 . . ?
C00S C00T H00T 119.9 . . ?
C00Z C00T C00S 120.2(13) . . ?
C00Z C00T H00T 119.9 . . ?
C00L C00U H00U 118.7 . . ?
C00L C00U C014 122.7(14) . . ?
C014 C00U H00U 118.7 . . ?
C00J C00V H00G 109.5 . . ?
C00J C00V H00I 109.5 . . ?
C00J C00V H00J 109.5 . . ?
H00G C00V H00I 109.5 . . ?
H00G C00V H00J 109.5 . . ?
H00I C00V H00J 109.5 . . ?
C00N C00W H00W 120.2 . . ?
C00N C00W C013 119.6(14) . . ?
C013 C00W H00W 120.2 . . ?
C00I C00X H00K 120.0 . . ?
C00I C00X H00M 120.0 . . ?
H00K C00X H00M 120.0 . . ?
C00P C00Y H00Y 120.5 . . ?
C00P C00Y C00Z 119.0(14) . . ?
C00Z C00Y H00Y 120.5 . . ?
C00T C00Z C00Y 120.6(13) . . ?
C00T C00Z H00Z 119.7 . . ?
C00Y C00Z H00Z 119.7 . . ?
C00J C010 H01A 109.5 . . ?
C00J C010 H01B 109.5 . . ?
C00J C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00J C011 H01D 109.5 . . ?
C00J C011 H01E 109.5 . . ?
C00J C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
O005 C012 H01G 109.5 . . ?
O005 C012 H01H 109.5 . . ?
O005 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00W C013 H013 119.1 . . ?
C014 C013 C00W 121.8(16) . . ?
C014 C013 H013 119.1 . . ?
C00U C014 H014 121.2 . . ?
C013 C014 C00U 117.7(13) . . ?
C013 C014 H014 121.2 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-04-23
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.498
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# 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_9c
_database_code_depnum_ccdc_archive 'CCDC 2073272'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Br N2 O3'
_chemical_formula_sum            'C26 H27 Br N2 O3'
_chemical_formula_weight         495.40
_chemical_absolute_configuration ad
_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'
Br Br -0.6763 1.2805 '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      hexagonal
_space_group_IT_number           171
_space_group_name_H-M_alt        'P 62'
_space_group_name_Hall           'P 62'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'

_cell_length_a                   19.5054(4)
_cell_length_b                   19.5054(4)
_cell_length_c                   10.8702(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3581.62(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    296.8(5)
_cell_measurement_theta_max      71.1020
_cell_measurement_theta_min      4.5090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20115
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.293
_diffrn_reflns_theta_min         4.534
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.8(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  37.00   1.00    2.67    --  -35.10  15.00 -89.00  118
  2  ω   -108.00 -39.00   1.00    2.67    --  -35.10-173.00-150.00   69
  3  ω     -5.00  21.00   1.00    2.67    --   35.10  98.00  49.73   26
  4  ω     25.00  66.00   1.00    2.67    --   35.10  57.00  30.00   41
  5  ω     62.00  97.00   1.00    2.67    --   35.10 173.00-140.00   35
  6  ω     82.00 112.00   1.00    2.67    --   35.10-170.00 145.00   30
  7  ω     62.00  88.00   1.00    2.67    --   35.10  19.00  90.00   26
  8  ω     22.00  53.00   1.00    2.67    --   35.10  57.00   0.00   31
  9  ω     -2.00  25.00   1.00    2.67    --   35.10  95.00 -61.67   27
 10  ω     77.00 103.00   1.00    2.67    --   35.10  57.00  90.00   26
 11  ω      1.00  53.00   1.00    2.67    --   35.10  19.00  90.00   52
 12  ω     14.00  63.00   1.00    2.67    --   35.10  38.00   0.00   49
 13  ω     49.00  75.00   1.00    2.67    --   35.10-170.00 145.00   26
 14  ω     87.00 113.00   1.00   10.70    --  106.90  45.00 -30.00   26
 15  ω    149.00 175.00   1.00   10.70    --  106.90  77.00  30.00   26
 16  ω     78.00 103.00   1.00   10.70    --  106.90  77.00  30.00   25
 17  ω     83.00 164.00   1.00   10.70    --  106.90  30.00 -30.00   81
 18  ω     78.00 104.00   1.00   10.70    --  106.90  77.00 -60.00   26
 19  ω     78.00 104.00   1.00   10.70    --  106.90  77.00   0.00   26
 20  ω     57.00 100.00   1.00   10.70    --  106.90 -94.00-150.00   43
 21  ω     81.00 107.00   1.00   10.70    --  106.90  30.00  30.00   26
 22  ω    109.00 175.00   1.00   10.70    --  106.90  77.00 -30.00   66
 23  ω     87.00 115.00   1.00   10.70    --  106.90  61.00  30.00   28
 24  ω     83.00 109.00   1.00   10.70    --  106.90  30.00  60.00   26
 25  ω     82.00 108.00   1.00   10.70    --  106.90  30.00   0.00   26
 26  ω     78.00 104.00   1.00   10.70    --  106.90  77.00 -30.00   26
 27  ω     87.00 114.00   1.00   10.70    --  106.90  61.00 -30.00   27
 28  ω     87.00 116.00   1.00   10.70    --  106.90  45.00  60.00   29
 29  ω     38.00 108.00   1.00   10.70    --  106.90 -94.00 -90.00   70
 30  ω     90.00 166.00   1.00   10.70    --  106.90  61.00 -60.00   76
 31  ω    140.00 166.00   1.00   10.70    --  106.90  61.00   0.00   26
 32  ω    148.00 177.00   1.00   10.70    --  106.90  45.00  30.00   29
 33  ω     87.00  98.00   1.00   10.70    --  106.90  61.00   0.00   11
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0805225000
_diffrn_orient_matrix_UB_12      0.0065373000
_diffrn_orient_matrix_UB_13      -0.0275223000
_diffrn_orient_matrix_UB_21      -0.0400250000
_diffrn_orient_matrix_UB_22      -0.0909732000
_diffrn_orient_matrix_UB_23      -0.0026290000
_diffrn_orient_matrix_UB_31      -0.0151033000
_diffrn_orient_matrix_UB_32      0.0004495000
_diffrn_orient_matrix_UB_33      -0.1390452000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.728
_reflns_Friedel_fraction_full    0.830
_reflns_Friedel_fraction_max     0.810
_reflns_number_gt                3943
_reflns_number_total             4217
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.516
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.056
_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)+(0.0913P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1269
_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
2.a Ternary CH refined with riding coordinates:
 C007(H007), C00B(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00O(H00I,H00M), C00P(H00N,H00O)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00L(H00L), C00R(H00S), C00S(H00T), C00T(H00U),
 C00U(H00V), C00W(H00Z)
2.d X=CH2 refined with riding coordinates:
 C00E(H00D,H00E)
2.e Idealised Me refined as rotating group:
 C00M(H00F,H00G,H00H), C00Q(H00P,H00Q,H00R), C00V(H00W,H00X,H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br01 Br 0.59224(4) 0.44717(4) 0.09782(6) 0.0761(2) Uani 1 1 d . . . . .
N002 N 0.62692(18) 0.62920(18) 0.4843(4) 0.0416(7) Uani 1 1 d . . . . .
O003 O 0.92251(18) 0.6950(2) 0.5838(4) 0.0598(8) Uani 1 1 d . . . . .
O004 O 0.66296(17) 0.68680(17) 0.6751(3) 0.0491(7) Uani 1 1 d . . . . .
O005 O 0.8987(2) 0.7692(2) 0.8528(5) 0.0746(11) Uani 1 1 d . . . . .
N006 N 0.9114(2) 0.7233(2) 0.3866(4) 0.0539(9) Uani 1 1 d . . . . .
C007 C 0.7564(2) 0.5942(2) 0.6752(4) 0.0400(8) Uani 1 1 d . . . . .
H007 H 0.7966 0.5824 0.6448 0.048 Uiso 1 1 calc R . . . .
C008 C 0.6497(2) 0.5880(2) 0.4045(4) 0.0392(8) Uani 1 1 d . . . . .
C009 C 0.8424(2) 0.7715(2) 0.6611(5) 0.0494(10) Uani 1 1 d . . . . .
H00A H 0.8925 0.8195 0.6463 0.059 Uiso 1 1 calc R . . . .
H00B H 0.8033 0.7871 0.6780 0.059 Uiso 1 1 calc R . . . .
C00A C 0.7932(2) 0.6446(2) 0.7891(4) 0.0432(9) Uani 1 1 d . . . . .
C00B C 0.8183(2) 0.7217(2) 0.5445(4) 0.0442(9) Uani 1 1 d . . . . .
H00C H 0.8068 0.7494 0.4798 0.053 Uiso 1 1 calc R . . . .
C00C C 0.7432(2) 0.6388(2) 0.5670(4) 0.0395(8) Uani 1 1 d . . . . .
C00D C 0.67361(19) 0.6551(2) 0.5868(4) 0.0384(8) Uani 1 1 d . . . . .
C00E C 0.7805(3) 0.6147(3) 0.9019(5) 0.0549(11) Uani 1 1 d . . . . .
H00D H 0.8070 0.6474 0.9684 0.066 Uiso 1 1 calc R . . . .
H00E H 0.7452 0.5612 0.9145 0.066 Uiso 1 1 calc R . . . .
C00F C 0.6841(2) 0.5136(2) 0.6989(5) 0.0448(8) Uani 1 1 d . . . . .
C00G C 0.8885(2) 0.7119(2) 0.5041(5) 0.0461(9) Uani 1 1 d . . . . .
C00H C 0.71692(19) 0.5891(2) 0.4521(4) 0.0384(8) Uani 1 1 d . . . . .
C00I C 0.8509(2) 0.7315(2) 0.7735(5) 0.0507(10) Uani 1 1 d . . . . .
C00J C 0.6129(2) 0.5485(2) 0.2986(5) 0.0475(9) Uani 1 1 d . . . . .
H00J H 0.5701 0.5506 0.2655 0.057 Uiso 1 1 calc R . . . .
C00K C 0.7455(2) 0.5452(2) 0.3931(5) 0.0472(9) Uani 1 1 d . . . . .
H00K H 0.7896 0.5444 0.4238 0.057 Uiso 1 1 calc R . . . .
C00L C 0.7077(3) 0.5025(3) 0.2876(5) 0.0543(11) Uani 1 1 d . . . . .
H00L H 0.7259 0.4725 0.2476 0.065 Uiso 1 1 calc R . . . .
C00M C 0.5571(2) 0.6364(3) 0.4651(5) 0.0516(11) Uani 1 1 d . . . . .
H00F H 0.5597 0.6586 0.3853 0.077 Uiso 1 1 calc GR . . . .
H00G H 0.5549 0.6703 0.5270 0.077 Uiso 1 1 calc GR . . . .
H00H H 0.5106 0.5850 0.4703 0.077 Uiso 1 1 calc GR . . . .
C00N C 0.6433(2) 0.5051(2) 0.2437(5) 0.0501(9) Uani 1 1 d . . . . .
C00O C 0.9809(3) 0.7161(3) 0.3550(6) 0.0620(13) Uani 1 1 d . . . . .
H00I H 1.0185 0.7369 0.4223 0.074 Uiso 1 1 calc R . . . .
H00M H 1.0062 0.7481 0.2828 0.074 Uiso 1 1 calc R . . . .
C00P C 0.8750(3) 0.7436(4) 0.2856(6) 0.0701(14) Uani 1 1 d . . . . .
H00N H 0.8193 0.7225 0.3035 0.084 Uiso 1 1 calc R . . . .
H00O H 0.8788 0.7187 0.2107 0.084 Uiso 1 1 calc R . . . .
C00Q C 0.9607(4) 0.6326(4) 0.3299(7) 0.0788(17) Uani 1 1 d . . . . .
H00P H 0.9242 0.6118 0.2624 0.118 Uiso 1 1 calc GR . . . .
H00Q H 0.9370 0.6008 0.4018 0.118 Uiso 1 1 calc GR . . . .
H00R H 1.0080 0.6315 0.3095 0.118 Uiso 1 1 calc GR . . . .
C00R C 0.6153(3) 0.5055(3) 0.7483(5) 0.0550(11) Uani 1 1 d . . . . .
H00S H 0.6135 0.5504 0.7716 0.066 Uiso 1 1 calc R . . . .
C00S C 0.6859(4) 0.4456(3) 0.6678(6) 0.0703(15) Uani 1 1 d . . . . .
H00T H 0.7320 0.4495 0.6359 0.084 Uiso 1 1 calc R . . . .
C00T C 0.5510(4) 0.3646(3) 0.7319(7) 0.082(2) Uani 1 1 d . . . . .
H00U H 0.5065 0.3149 0.7427 0.098 Uiso 1 1 calc R . . . .
C00U C 0.5489(3) 0.4317(3) 0.7638(7) 0.0734(16) Uani 1 1 d . . . . .
H00V H 0.5028 0.4274 0.7959 0.088 Uiso 1 1 calc R . . . .
C00V C 0.9129(4) 0.8311(5) 0.2645(10) 0.097(3) Uani 1 1 d . . . . .
H00W H 0.8917 0.8407 0.1910 0.146 Uiso 1 1 calc GR . . . .
H00X H 0.9691 0.8534 0.2557 0.146 Uiso 1 1 calc GR . . . .
H00Y H 0.9022 0.8551 0.3334 0.146 Uiso 1 1 calc GR . . . .
C00W C 0.6192(5) 0.3715(3) 0.6840(8) 0.093(2) Uani 1 1 d . . . . .
H00Z H 0.6208 0.3262 0.6622 0.111 Uiso 1 1 calc R . . . .


_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
Br01 C00N 1.913(5) . ?
N002 C008 1.396(5) . ?
N002 C00D 1.366(6) . ?
N002 C00M 1.452(4) . ?
O003 C00G 1.233(6) . ?
O004 C00D 1.215(5) . ?
O005 C00I 1.211(6) . ?
N006 C00G 1.334(6) . ?
N006 C00O 1.472(5) . ?
N006 C00P 1.465(7) . ?
C007 H007 0.9800 . ?
C007 C00A 1.520(6) . ?
C007 C00C 1.558(6) . ?
C007 C00F 1.519(5) . ?
C008 C00H 1.401(5) . ?
C008 C00J 1.371(6) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00B 1.523(7) . ?
C009 C00I 1.502(7) . ?
C00A C00E 1.326(7) . ?
C00A C00I 1.504(6) . ?
C00B H00C 0.9800 . ?
C00B C00C 1.566(5) . ?
C00B C00G 1.537(5) . ?
C00C C00D 1.556(4) . ?
C00C C00H 1.505(6) . ?
C00E H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F C00R 1.380(6) . ?
C00F C00S 1.387(6) . ?
C00H C00K 1.390(5) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.387(6) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.392(7) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.368(7) . ?
C00M H00F 0.9600 . ?
C00M H00G 0.9600 . ?
C00M H00H 0.9600 . ?
C00O H00I 0.9700 . ?
C00O H00M 0.9700 . ?
C00O C00Q 1.497(8) . ?
C00P H00N 0.9700 . ?
C00P H00O 0.9700 . ?
C00P C00V 1.499(9) . ?
C00Q H00P 0.9600 . ?
C00Q H00Q 0.9600 . ?
C00Q H00R 0.9600 . ?
C00R H00S 0.9300 . ?
C00R C00U 1.384(7) . ?
C00S H00T 0.9300 . ?
C00S C00W 1.390(9) . ?
C00T H00U 0.9300 . ?
C00T C00U 1.373(10) . ?
C00T C00W 1.371(11) . ?
C00U H00V 0.9300 . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C00W H00Z 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
C008 N002 C00M 123.3(4) . . ?
C00D N002 C008 112.0(3) . . ?
C00D N002 C00M 124.5(4) . . ?
C00G N006 C00O 117.1(4) . . ?
C00G N006 C00P 126.6(4) . . ?
C00P N006 C00O 116.4(4) . . ?
C00A C007 H007 104.6 . . ?
C00A C007 C00C 114.3(3) . . ?
C00C C007 H007 104.6 . . ?
C00F C007 H007 104.6 . . ?
C00F C007 C00A 115.1(4) . . ?
C00F C007 C00C 112.3(3) . . ?
N002 C008 C00H 109.1(4) . . ?
C00J C008 N002 128.2(4) . . ?
C00J C008 C00H 122.7(4) . . ?
H00A C009 H00B 107.5 . . ?
C00B C009 H00A 108.5 . . ?
C00B C009 H00B 108.5 . . ?
C00I C009 H00A 108.5 . . ?
C00I C009 H00B 108.5 . . ?
C00I C009 C00B 115.1(3) . . ?
C00E C00A C007 123.0(4) . . ?
C00E C00A C00I 118.0(4) . . ?
C00I C00A C007 118.8(4) . . ?
C009 C00B H00C 109.1 . . ?
C009 C00B C00C 111.1(4) . . ?
C009 C00B C00G 107.9(3) . . ?
C00C C00B H00C 109.1 . . ?
C00G C00B H00C 109.1 . . ?
C00G C00B C00C 110.4(3) . . ?
C007 C00C C00B 111.3(3) . . ?
C00D C00C C007 114.4(3) . . ?
C00D C00C C00B 105.8(3) . . ?
C00H C00C C007 111.4(3) . . ?
C00H C00C C00B 112.1(3) . . ?
C00H C00C C00D 101.3(3) . . ?
N002 C00D C00C 107.5(3) . . ?
O004 C00D N002 125.5(3) . . ?
O004 C00D C00C 127.0(4) . . ?
C00A C00E H00D 120.0 . . ?
C00A C00E H00E 120.0 . . ?
H00D C00E H00E 120.0 . . ?
C00R C00F C007 122.1(4) . . ?
C00R C00F C00S 118.3(4) . . ?
C00S C00F C007 119.6(4) . . ?
O003 C00G N006 122.5(4) . . ?
O003 C00G C00B 117.6(4) . . ?
N006 C00G C00B 119.8(4) . . ?
C008 C00H C00C 109.3(3) . . ?
C00K C00H C008 118.8(4) . . ?
C00K C00H C00C 131.8(4) . . ?
O005 C00I C009 121.0(4) . . ?
O005 C00I C00A 121.2(5) . . ?
C009 C00I C00A 117.6(4) . . ?
C008 C00J H00J 121.9 . . ?
C008 C00J C00N 116.2(4) . . ?
C00N C00J H00J 121.9 . . ?
C00H C00K H00K 120.2 . . ?
C00H C00K C00L 119.5(4) . . ?
C00L C00K H00K 120.2 . . ?
C00K C00L H00L 120.5 . . ?
C00N C00L C00K 119.1(4) . . ?
C00N C00L H00L 120.5 . . ?
N002 C00M H00F 109.5 . . ?
N002 C00M H00G 109.5 . . ?
N002 C00M H00H 109.5 . . ?
H00F C00M H00G 109.5 . . ?
H00F C00M H00H 109.5 . . ?
H00G C00M H00H 109.5 . . ?
C00J C00N Br01 117.5(3) . . ?
C00L C00N Br01 118.9(3) . . ?
C00L C00N C00J 123.6(4) . . ?
N006 C00O H00I 109.0 . . ?
N006 C00O H00M 109.0 . . ?
N006 C00O C00Q 113.1(4) . . ?
H00I C00O H00M 107.8 . . ?
C00Q C00O H00I 109.0 . . ?
C00Q C00O H00M 109.0 . . ?
N006 C00P H00N 109.0 . . ?
N006 C00P H00O 109.0 . . ?
N006 C00P C00V 113.1(6) . . ?
H00N C00P H00O 107.8 . . ?
C00V C00P H00N 109.0 . . ?
C00V C00P H00O 109.0 . . ?
C00O C00Q H00P 109.5 . . ?
C00O C00Q H00Q 109.5 . . ?
C00O C00Q H00R 109.5 . . ?
H00P C00Q H00Q 109.5 . . ?
H00P C00Q H00R 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
C00F C00R H00S 119.4 . . ?
C00F C00R C00U 121.1(5) . . ?
C00U C00R H00S 119.4 . . ?
C00F C00S H00T 119.8 . . ?
C00F C00S C00W 120.3(6) . . ?
C00W C00S H00T 119.8 . . ?
C00U C00T H00U 120.3 . . ?
C00W C00T H00U 120.3 . . ?
C00W C00T C00U 119.4(5) . . ?
C00R C00U H00V 119.9 . . ?
C00T C00U C00R 120.2(6) . . ?
C00T C00U H00V 119.9 . . ?
C00P C00V H00W 109.5 . . ?
C00P C00V H00X 109.5 . . ?
C00P C00V H00Y 109.5 . . ?
H00W C00V H00X 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
C00S C00W H00Z 119.7 . . ?
C00T C00W C00S 120.6(6) . . ?
C00T C00W H00Z 119.7 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-04-21
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.776
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 2073273'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 N2 O6'
_chemical_formula_sum            'C42 H38 N2 O6'
_chemical_formula_weight         666.74
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.66433(13)
_cell_length_b                   12.43414(15)
_cell_length_c                   28.7610(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3456.14(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7754
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3780
_cell_measurement_theta_min      4.5680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18584
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.502
_diffrn_reflns_theta_min         3.873
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  33.00   1.00    1.00    --  -34.98  57.00  90.00   86
  2  ω      1.00  75.00   1.00    1.00    --   34.98 -99.00-120.00   74
  3  ω    -36.00 106.00   1.00    1.00    --   34.98   0.00 150.00  142
  4  ω     23.00  90.00   1.00    1.00    --   34.98-125.00 -60.00   67
  5  ω    -36.00  57.00   1.00    1.00    --   34.98 -38.00 120.00   93
  6  ω     23.00  90.00   1.00    1.00    --   34.98-125.00 -30.00   67
  7  ω     23.00  90.00   1.00    1.00    --   34.98-125.00  30.00   67
  8  ω     37.00 127.00   1.00    2.22    --  106.90 -45.00   0.00   90
  9  ω     36.00 113.00   1.00    2.22    --  106.90-111.00-150.00   77
 10  ω     87.00 175.00   1.00    2.22    --  106.90  61.00 120.00   88
 11  ω     87.00 175.00   1.00    2.22    --  106.90  61.00 -60.00   88
 12  ω     56.00 126.00   1.00    2.22    --  106.90 -45.00 -30.00   70
 13  ω     47.00  73.00   1.00    2.22    --  106.90 -94.00-180.00   26
 14  ω     89.00 163.00   1.00    2.22    --  106.90  45.00  60.00   74
 15  ω     75.00 119.00   1.00    2.22    --  106.90 -61.00 -90.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0667568000
_diffrn_orient_matrix_UB_12      0.0408910000
_diffrn_orient_matrix_UB_13      0.0453248000
_diffrn_orient_matrix_UB_21      -0.1418542000
_diffrn_orient_matrix_UB_22      -0.0045378000
_diffrn_orient_matrix_UB_23      0.0243698000
_diffrn_orient_matrix_UB_31      0.0289018000
_diffrn_orient_matrix_UB_32      -0.1168350000
_diffrn_orient_matrix_UB_33      0.0149025000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                6289
_reflns_number_total             6621
_reflns_odcompleteness_completeness 99.18
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.189
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 2587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.037
_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)+(0.0919P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1274
_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
2.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00C), C00L(H00D,H00E), C00M(H00F,H00H), C00Q(H00I,H00J)
2.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C010(H010), C011(H011), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01B(H01G)
2.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01D(H01H,H01I,H01J), C01E(H01K,
 H01L,H01M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.74879(18) 0.37899(13) 0.58694(5) 0.0245(3) Uani 1 1 d . . . . .
O002 O 0.65928(17) 0.52970(13) 0.65090(5) 0.0233(3) Uani 1 1 d . . . . .
O003 O 0.44451(18) 0.66207(14) 0.76181(6) 0.0274(4) Uani 1 1 d . . . . .
O004 O 0.3563(2) 0.45788(17) 0.60143(7) 0.0396(5) Uani 1 1 d . . . . .
O005 O 0.6903(2) 0.80265(16) 0.74269(7) 0.0391(4) Uani 1 1 d . . . . .
O006 O 0.5090(2) 0.31398(15) 0.52145(6) 0.0372(4) Uani 1 1 d . . . . .
N007 N 0.6472(3) 0.16548(18) 0.53344(8) 0.0352(5) Uani 1 1 d . . . . .
N008 N 0.7553(3) 0.7250(2) 0.81205(9) 0.0419(6) Uani 1 1 d . . . . .
C009 C 0.5858(2) 0.58351(18) 0.68509(8) 0.0219(4) Uani 1 1 d . . . . .
C00A C 0.4842(2) 0.65219(18) 0.67717(8) 0.0240(5) Uani 1 1 d . . . . .
C00B C 0.4124(2) 0.70813(19) 0.71719(8) 0.0254(5) Uani 1 1 d . . . . .
H00B H 0.4403 0.7839 0.7173 0.031 Uiso 1 1 calc R . . . .
C00C C 0.4761(3) 0.4400(2) 0.61051(8) 0.0273(5) Uani 1 1 d . . . . .
C00D C 0.5897(3) 0.26212(19) 0.54481(8) 0.0298(5) Uani 1 1 d . . . . .
C00E C 0.7243(3) 0.1964(2) 0.60768(9) 0.0306(5) Uani 1 1 d . . . . .
C00F C 0.2564(3) 0.7025(2) 0.71298(8) 0.0280(5) Uani 1 1 d . . . . .
C00G C 0.6956(3) 0.48030(18) 0.57110(7) 0.0239(5) Uani 1 1 d . . . . .
H00G H 0.6478 0.4688 0.5415 0.029 Uiso 1 1 calc R . . . .
C00H C 0.6477(3) 0.29569(19) 0.59283(8) 0.0266(5) Uani 1 1 d . . . . .
C00I C 0.5374(3) 0.6361(2) 0.59262(8) 0.0297(5) Uani 1 1 d . . . . .
H00A H 0.4902 0.6309 0.5629 0.036 Uiso 1 1 calc R . . . .
H00C H 0.6152 0.6847 0.5889 0.036 Uiso 1 1 calc R . . . .
C00J C 0.8190(3) 0.55143(19) 0.56255(9) 0.0292(5) Uani 1 1 d . . . . .
C00K C 0.5900(2) 0.52600(19) 0.60665(8) 0.0235(5) Uani 1 1 d . . . . .
C00L C 0.4377(3) 0.6815(2) 0.62918(8) 0.0296(5) Uani 1 1 d . . . . .
H00D H 0.4335 0.7591 0.6263 0.036 Uiso 1 1 calc R . . . .
H00E H 0.3456 0.6531 0.6238 0.036 Uiso 1 1 calc R . . . .
C00M C 0.5299(3) 0.3317(2) 0.62519(8) 0.0294(5) Uani 1 1 d . . . . .
H00F H 0.4555 0.2794 0.6242 0.035 Uiso 1 1 calc R . . . .
H00H H 0.5637 0.3356 0.6569 0.035 Uiso 1 1 calc R . . . .
C00N C 0.6805(3) 0.7311(2) 0.77159(9) 0.0321(5) Uani 1 1 d . . . . .
C00O C 0.5851(3) 0.6322(2) 0.76939(8) 0.0266(5) Uani 1 1 d . . . . .
C00P C 0.5988(3) 0.5868(2) 0.81758(8) 0.0339(6) Uani 1 1 d . . . . .
C00Q C 0.6334(3) 0.55155(19) 0.73250(8) 0.0253(5) Uani 1 1 d . . . . .
H00I H 0.7336 0.5474 0.7329 0.030 Uiso 1 1 calc R . . . .
H00J H 0.5972 0.4808 0.7399 0.030 Uiso 1 1 calc R . . . .
C00R C 0.7282(3) 0.1243(2) 0.57060(9) 0.0349(6) Uani 1 1 d . . . . .
C00S C 0.1805(3) 0.7950(2) 0.70374(10) 0.0366(6) Uani 1 1 d . . . . .
H00S H 0.2252 0.8609 0.7009 0.044 Uiso 1 1 calc R . . . .
C00T C 0.1889(3) 0.6055(2) 0.71727(10) 0.0368(6) Uani 1 1 d . . . . .
H00T H 0.2390 0.5434 0.7237 0.044 Uiso 1 1 calc R . . . .
C00U C 0.7867(3) 0.1736(2) 0.64942(9) 0.0370(6) Uani 1 1 d . . . . .
H00U H 0.7824 0.2215 0.6742 0.044 Uiso 1 1 calc R . . . .
C00V C 0.5213(4) 0.5082(2) 0.83814(10) 0.0464(8) Uani 1 1 d . . . . .
H00V H 0.4521 0.4721 0.8219 0.056 Uiso 1 1 calc R . . . .
C00W C 0.0461(3) 0.6000(3) 0.71195(11) 0.0448(7) Uani 1 1 d . . . . .
H00W H 0.0009 0.5343 0.7150 0.054 Uiso 1 1 calc R . . . .
C00X C 0.8233(4) 0.6136(2) 0.52235(10) 0.0423(7) Uani 1 1 d . . . . .
H00X H 0.7501 0.6118 0.5014 0.051 Uiso 1 1 calc R . . . .
C00Y C -0.0289(3) 0.6916(3) 0.70209(11) 0.0455(7) Uani 1 1 d . . . . .
H00Y H -0.1241 0.6874 0.6977 0.055 Uiso 1 1 calc R . . . .
C00Z C 0.7032(3) 0.6418(3) 0.84110(9) 0.0435(7) Uani 1 1 d . . . . .
C010 C 0.0375(3) 0.7888(3) 0.69873(11) 0.0468(7) Uani 1 1 d . . . . .
H010 H -0.0133 0.8510 0.6931 0.056 Uiso 1 1 calc R . . . .
C011 C 0.9285(3) 0.5547(3) 0.59343(11) 0.0423(7) Uani 1 1 d . . . . .
H011 H 0.9267 0.5126 0.6201 0.051 Uiso 1 1 calc R . . . .
C012 C 0.8028(4) 0.0298(2) 0.57269(12) 0.0470(8) Uani 1 1 d . . . . .
C013 C 0.6013(4) 0.1072(2) 0.49201(10) 0.0458(7) Uani 1 1 d . . . . .
H01A H 0.5290 0.1471 0.4769 0.069 Uiso 1 1 calc GR . . . .
H01B H 0.5670 0.0378 0.5009 0.069 Uiso 1 1 calc GR . . . .
H01C H 0.6778 0.0986 0.4710 0.069 Uiso 1 1 calc GR . . . .
C014 C 0.8566(4) 0.0764(3) 0.65342(11) 0.0503(8) Uani 1 1 d . . . . .
H014 H 0.8981 0.0576 0.6814 0.060 Uiso 1 1 calc R . . . .
C015 C 0.9370(5) 0.6783(2) 0.51373(16) 0.0643(12) Uani 1 1 d . . . . .
H015 H 0.9402 0.7195 0.4868 0.077 Uiso 1 1 calc R . . . .
C016 C 0.5506(5) 0.4843(3) 0.88467(12) 0.0684(14) Uani 1 1 d . . . . .
H016 H 0.4998 0.4318 0.9001 0.082 Uiso 1 1 calc R . . . .
C017 C 1.0413(4) 0.6209(3) 0.58457(15) 0.0600(10) Uani 1 1 d . . . . .
H017 H 1.1142 0.6239 0.6056 0.072 Uiso 1 1 calc R . . . .
C018 C 1.0455(5) 0.6822(3) 0.54470(18) 0.0706(14) Uani 1 1 d . . . . .
H018 H 1.1215 0.7260 0.5387 0.085 Uiso 1 1 calc R . . . .
C019 C 0.8645(4) 0.0078(3) 0.61572(13) 0.0541(9) Uani 1 1 d . . . . .
H019 H 0.9133 -0.0562 0.6191 0.065 Uiso 1 1 calc R . . . .
C01A C 0.8587(4) 0.8056(3) 0.82273(15) 0.0623(11) Uani 1 1 d . . . . .
H01D H 0.8789 0.8466 0.7953 0.093 Uiso 1 1 calc GR . . . .
H01E H 0.9416 0.7709 0.8334 0.093 Uiso 1 1 calc GR . . . .
H01F H 0.8243 0.8526 0.8465 0.093 Uiso 1 1 calc GR . . . .
C01B C 0.6547(6) 0.5385(4) 0.90763(11) 0.0770(16) Uani 1 1 d . . . . .
H01G H 0.6723 0.5205 0.9384 0.092 Uiso 1 1 calc R . . . .
C01C C 0.7355(5) 0.6191(4) 0.88716(11) 0.0657(13) Uani 1 1 d . . . . .
C01D C 0.8252(5) -0.0468(3) 0.53240(16) 0.0715(13) Uani 1 1 d . . . . .
H01H H 0.7405 -0.0841 0.5258 0.107 Uiso 1 1 calc GR . . . .
H01I H 0.8958 -0.0979 0.5404 0.107 Uiso 1 1 calc GR . . . .
H01J H 0.8536 -0.0069 0.5055 0.107 Uiso 1 1 calc GR . . . .
C01E C 0.8396(6) 0.6793(5) 0.91619(15) 0.104(2) Uani 1 1 d . . . . .
H01K H 0.9293 0.6739 0.9020 0.156 Uiso 1 1 calc GR . . . .
H01L H 0.8427 0.6488 0.9468 0.156 Uiso 1 1 calc GR . . . .
H01M H 0.8131 0.7536 0.9182 0.156 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
O001 C00G 1.435(3) . ?
O001 C00H 1.434(3) . ?
O002 C009 1.385(3) . ?
O002 C00K 1.439(3) . ?
O003 C00B 1.439(3) . ?
O003 C00O 1.426(3) . ?
O004 C00C 1.207(3) . ?
O005 C00N 1.221(3) . ?
O006 C00D 1.214(3) . ?
N007 C00D 1.364(3) . ?
N007 C00R 1.420(4) . ?
N007 C013 1.463(3) . ?
N008 C00N 1.372(3) . ?
N008 C00Z 1.422(5) . ?
N008 C01A 1.448(4) . ?
C009 C00A 1.321(3) . ?
C009 C00Q 1.493(3) . ?
C00A C00B 1.513(3) . ?
C00A C00L 1.497(3) . ?
C00B H00B 0.9800 . ?
C00B C00F 1.514(3) . ?
C00C C00K 1.539(3) . ?
C00C C00M 1.504(4) . ?
C00D C00H 1.548(3) . ?
C00E C00H 1.501(4) . ?
C00E C00R 1.393(4) . ?
C00E C00U 1.374(4) . ?
C00F C00S 1.389(4) . ?
C00F C00T 1.377(4) . ?
C00G H00G 0.9800 . ?
C00G C00J 1.505(3) . ?
C00G C00K 1.552(3) . ?
C00H C00M 1.537(3) . ?
C00I H00A 0.9700 . ?
C00I H00C 0.9700 . ?
C00I C00K 1.515(3) . ?
C00I C00L 1.534(3) . ?
C00J C00X 1.392(4) . ?
C00J C011 1.382(4) . ?
C00L H00D 0.9700 . ?
C00L H00E 0.9700 . ?
C00M H00F 0.9700 . ?
C00M H00H 0.9700 . ?
C00N C00O 1.538(4) . ?
C00O C00P 1.502(3) . ?
C00O C00Q 1.533(3) . ?
C00P C00V 1.367(5) . ?
C00P C00Z 1.394(5) . ?
C00Q H00I 0.9700 . ?
C00Q H00J 0.9700 . ?
C00R C012 1.380(4) . ?
C00S H00S 0.9300 . ?
C00S C010 1.392(4) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.391(4) . ?
C00U H00U 0.9300 . ?
C00U C014 1.388(4) . ?
C00V H00V 0.9300 . ?
C00V C016 1.400(4) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.379(5) . ?
C00X H00X 0.9300 . ?
C00X C015 1.384(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.372(5) . ?
C00Z C01C 1.390(4) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C017 1.390(4) . ?
C012 C019 1.401(5) . ?
C012 C01D 1.515(5) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C014 C019 1.382(5) . ?
C015 H015 0.9300 . ?
C015 C018 1.377(7) . ?
C016 H016 0.9300 . ?
C016 C01B 1.379(8) . ?
C017 H017 0.9300 . ?
C017 C018 1.377(7) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01D 0.9600 . ?
C01A H01E 0.9600 . ?
C01A H01F 0.9600 . ?
C01B H01G 0.9300 . ?
C01B C01C 1.400(7) . ?
C01C C01E 1.507(7) . ?
C01D H01H 0.9600 . ?
C01D H01I 0.9600 . ?
C01D H01J 0.9600 . ?
C01E H01K 0.9600 . ?
C01E H01L 0.9600 . ?
C01E H01M 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
C00H O001 C00G 115.32(19) . . ?
C009 O002 C00K 113.88(17) . . ?
C00O O003 C00B 116.45(18) . . ?
C00D N007 C00R 111.2(2) . . ?
C00D N007 C013 120.5(3) . . ?
C00R N007 C013 127.0(2) . . ?
C00N N008 C00Z 110.6(2) . . ?
C00N N008 C01A 120.4(3) . . ?
C00Z N008 C01A 128.6(3) . . ?
O002 C009 C00Q 111.22(19) . . ?
C00A C009 O002 124.8(2) . . ?
C00A C009 C00Q 123.9(2) . . ?
C009 C00A C00B 120.5(2) . . ?
C009 C00A C00L 122.6(2) . . ?
C00L C00A C00B 116.9(2) . . ?
O003 C00B C00A 113.35(18) . . ?
O003 C00B H00B 108.6 . . ?
O003 C00B C00F 105.53(19) . . ?
C00A C00B H00B 108.6 . . ?
C00A C00B C00F 112.0(2) . . ?
C00F C00B H00B 108.6 . . ?
O004 C00C C00K 122.9(2) . . ?
O004 C00C C00M 123.9(2) . . ?
C00M C00C C00K 113.2(2) . . ?
O006 C00D N007 126.6(2) . . ?
O006 C00D C00H 125.7(2) . . ?
N007 C00D C00H 107.7(2) . . ?
C00R C00E C00H 108.9(2) . . ?
C00U C00E C00H 129.4(2) . . ?
C00U C00E C00R 121.6(3) . . ?
C00S C00F C00B 120.2(2) . . ?
C00T C00F C00B 120.3(2) . . ?
C00T C00F C00S 119.5(2) . . ?
O001 C00G H00G 108.5 . . ?
O001 C00G C00J 106.5(2) . . ?
O001 C00G C00K 110.35(18) . . ?
C00J C00G H00G 108.5 . . ?
C00J C00G C00K 114.41(18) . . ?
C00K C00G H00G 108.5 . . ?
O001 C00H C00D 109.65(18) . . ?
O001 C00H C00E 107.0(2) . . ?
O001 C00H C00M 111.44(18) . . ?
C00E C00H C00D 102.15(19) . . ?
C00E C00H C00M 115.6(2) . . ?
C00M C00H C00D 110.5(2) . . ?
H00A C00I H00C 108.0 . . ?
C00K C00I H00A 109.4 . . ?
C00K C00I H00C 109.4 . . ?
C00K C00I C00L 111.1(2) . . ?
C00L C00I H00A 109.4 . . ?
C00L C00I H00C 109.4 . . ?
C00X C00J C00G 119.1(3) . . ?
C011 C00J C00G 121.3(2) . . ?
C011 C00J C00X 119.6(3) . . ?
O002 C00K C00C 106.94(18) . . ?
O002 C00K C00G 106.78(18) . . ?
O002 C00K C00I 111.27(18) . . ?
C00C C00K C00G 105.29(18) . . ?
C00I C00K C00C 114.0(2) . . ?
C00I C00K C00G 112.08(19) . . ?
C00A C00L C00I 110.7(2) . . ?
C00A C00L H00D 109.5 . . ?
C00A C00L H00E 109.5 . . ?
C00I C00L H00D 109.5 . . ?
C00I C00L H00E 109.5 . . ?
H00D C00L H00E 108.1 . . ?
C00C C00M C00H 110.3(2) . . ?
C00C C00M H00F 109.6 . . ?
C00C C00M H00H 109.6 . . ?
C00H C00M H00F 109.6 . . ?
C00H C00M H00H 109.6 . . ?
H00F C00M H00H 108.1 . . ?
O005 C00N N008 125.2(3) . . ?
O005 C00N C00O 126.9(2) . . ?
N008 C00N C00O 107.8(2) . . ?
O003 C00O C00N 111.66(19) . . ?
O003 C00O C00P 108.8(2) . . ?
O003 C00O C00Q 110.76(19) . . ?
C00P C00O C00N 102.1(2) . . ?
C00P C00O C00Q 111.47(19) . . ?
C00Q C00O C00N 111.7(2) . . ?
C00V C00P C00O 128.3(3) . . ?
C00V C00P C00Z 122.5(3) . . ?
C00Z C00P C00O 109.1(3) . . ?
C009 C00Q C00O 111.37(19) . . ?
C009 C00Q H00I 109.4 . . ?
C009 C00Q H00J 109.4 . . ?
C00O C00Q H00I 109.4 . . ?
C00O C00Q H00J 109.4 . . ?
H00I C00Q H00J 108.0 . . ?
C00E C00R N007 109.2(2) . . ?
C012 C00R N007 128.9(3) . . ?
C012 C00R C00E 121.9(3) . . ?
C00F C00S H00S 120.1 . . ?
C00F C00S C010 119.9(3) . . ?
C010 C00S H00S 120.1 . . ?
C00F C00T H00T 119.9 . . ?
C00F C00T C00W 120.2(3) . . ?
C00W C00T H00T 119.9 . . ?
C00E C00U H00U 121.1 . . ?
C00E C00U C014 117.8(3) . . ?
C014 C00U H00U 121.1 . . ?
C00P C00V H00V 121.5 . . ?
C00P C00V C016 117.0(4) . . ?
C016 C00V H00V 121.5 . . ?
C00T C00W H00W 119.9 . . ?
C00Y C00W C00T 120.2(3) . . ?
C00Y C00W H00W 119.9 . . ?
C00J C00X H00X 120.1 . . ?
C015 C00X C00J 119.7(4) . . ?
C015 C00X H00X 120.1 . . ?
C00W C00Y H00Y 120.1 . . ?
C010 C00Y C00W 119.8(3) . . ?
C010 C00Y H00Y 120.1 . . ?
C00P C00Z N008 109.1(2) . . ?
C01C C00Z N008 128.9(4) . . ?
C01C C00Z C00P 121.7(4) . . ?
C00S C010 H010 119.8 . . ?
C00Y C010 C00S 120.4(3) . . ?
C00Y C010 H010 119.8 . . ?
C00J C011 H011 120.0 . . ?
C00J C011 C017 120.0(3) . . ?
C017 C011 H011 120.0 . . ?
C00R C012 C019 115.3(3) . . ?
C00R C012 C01D 125.2(3) . . ?
C019 C012 C01D 119.5(3) . . ?
N007 C013 H01A 109.5 . . ?
N007 C013 H01B 109.5 . . ?
N007 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00U C014 H014 120.0 . . ?
C019 C014 C00U 119.9(3) . . ?
C019 C014 H014 120.0 . . ?
C00X C015 H015 119.7 . . ?
C018 C015 C00X 120.6(4) . . ?
C018 C015 H015 119.7 . . ?
C00V C016 H016 119.9 . . ?
C01B C016 C00V 120.1(4) . . ?
C01B C016 H016 119.9 . . ?
C011 C017 H017 119.9 . . ?
C018 C017 C011 120.2(4) . . ?
C018 C017 H017 119.9 . . ?
C015 C018 H018 120.1 . . ?
C017 C018 C015 119.8(3) . . ?
C017 C018 H018 120.1 . . ?
C012 C019 H019 118.3 . . ?
C014 C019 C012 123.3(3) . . ?
C014 C019 H019 118.3 . . ?
N008 C01A H01D 109.5 . . ?
N008 C01A H01E 109.5 . . ?
N008 C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C016 C01B H01G 118.1 . . ?
C016 C01B C01C 123.7(3) . . ?
C01C C01B H01G 118.1 . . ?
C00Z C01C C01B 114.9(4) . . ?
C00Z C01C C01E 125.2(5) . . ?
C01B C01C C01E 119.7(4) . . ?
C012 C01D H01H 109.5 . . ?
C012 C01D H01I 109.5 . . ?
C012 C01D H01J 109.5 . . ?
H01H C01D H01I 109.5 . . ?
H01H C01D H01J 109.5 . . ?
H01I C01D H01J 109.5 . . ?
C01C C01E H01K 109.5 . . ?
C01C C01E H01L 109.5 . . ?
C01C C01E H01M 109.5 . . ?
H01K C01E H01L 109.5 . . ?
H01K C01E H01M 109.5 . . ?
H01L C01E H01M 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-06-11
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.756
