# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_20190115yuanxi
_database_code_depnum_ccdc_archive 'CCDC 1955097'
loop_
_audit_author_name
_audit_author_address
'Xi Yuan'
;Tsinghua
China
;
_audit_update_record             
;
2019-09-22 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 N2 O5'
_chemical_formula_sum            'C30 H22 N2 O5'
_chemical_formula_weight         490.49
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8477(2)
_cell_length_b                   14.2309(2)
_cell_length_c                   9.63710(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.549(2)
_cell_angle_gamma                90
_cell_volume                     1207.73(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.3030
_cell_measurement_theta_min      4.5860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7961
_diffrn_reflns_point_group_measured_fraction_full 0.743
_diffrn_reflns_point_group_measured_fraction_max 0.724
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.409
_diffrn_reflns_theta_min         4.610
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -18.00   1.00    1.00    --  -40.81 125.00-150.00   37
  2  ω   -115.00 -17.00   1.00    1.00    --  -40.81 -39.00  56.00   98
  3  ω    -91.00 -65.00   1.00    1.00    --  -40.81 125.00-150.00   26
  4  ω   -110.00 -27.00   1.00    1.00    --  -40.81 -38.00 150.00   83
  5  ω      7.00  82.00   1.00    1.00    --   40.81 -99.00 -30.00   75
  6  ω    124.00 167.00   1.00    1.00    --  100.91  61.00-120.00   43
  7  ω     30.00  65.00   1.00    1.00    --  100.91 -45.00  90.00   35
  8  ω     31.00  83.00   1.00    1.00    --  100.91 -77.00  90.00   52
  9  ω     41.00 123.00   1.00    1.00    --  100.91 -45.00-180.00   82
 10  ω     54.00 110.00   1.00    1.00    --  100.91 -95.00  60.00   56
 11  ω     32.00  58.00   1.00    1.00    --  100.91 -61.00 -60.00   26
 12  ω     87.00 121.00   1.00    1.00    --  100.91 -45.00  90.00   34
 13  ω     39.00 127.00   1.00    1.00    --  100.91 -45.00 -60.00   88
 14  ω     30.00 110.00   1.00    1.00    --  100.91 -95.00-180.00   80
 15  ω     55.00 110.00   1.00    1.00    --  100.91 -95.00 -60.00   55
 16  ω     13.00 172.00   1.00    1.00    --  100.91   0.00-120.00  159
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1587583000
_diffrn_orient_matrix_UB_12      -0.0361087000
_diffrn_orient_matrix_UB_13      0.0270017000
_diffrn_orient_matrix_UB_21      -0.0655368000
_diffrn_orient_matrix_UB_22      0.0391599000
_diffrn_orient_matrix_UB_23      -0.1424001000
_diffrn_orient_matrix_UB_31      0.0333736000
_diffrn_orient_matrix_UB_32      -0.0942017000
_diffrn_orient_matrix_UB_33      -0.0692892000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.407
_reflns_Friedel_fraction_full    0.463
_reflns_Friedel_fraction_max     0.438
_reflns_number_gt                3298
_reflns_number_total             3401
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.222
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.034
_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)+(0.0588P)²+0.1718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011)
2.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C)
2.c Idealised tetrahedral OH refined as rotating group:
 O003(H003), O005(H005)
;
_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 0.42835(18) 0.35957(12) 0.41319(16) 0.0245(4) Uani 1 1 d . . . . .
O002 O 0.0727(2) 0.43910(14) 0.38445(19) 0.0348(4) Uani 1 1 d . . . . .
O003 O 0.4287(2) 0.72295(13) 0.41790(17) 0.0329(4) Uani 1 1 d . . . . .
H003 H 0.4782 0.7644 0.4602 0.049 Uiso 1 1 calc GR . . . .
O004 O 0.1283(2) 0.36918(15) 0.58886(19) 0.0412(5) Uani 1 1 d . . . . .
O005 O 0.2487(3) 0.46425(14) 0.79387(17) 0.0430(5) Uani 1 1 d . . . . .
H005 H 0.2030 0.4199 0.7551 0.064 Uiso 1 1 calc GR . . . .
N006 N 0.2700(2) 0.53485(15) 0.08307(18) 0.0236(4) Uani 1 1 d . . . . .
H006 H 0.3020 0.5082 0.0114 0.028 Uiso 1 1 calc R . . . .
N007 N 0.6050(2) 0.55930(16) 0.27744(19) 0.0280(5) Uani 1 1 d . . . . .
H007 H 0.6266 0.6010 0.2179 0.034 Uiso 1 1 calc R . . . .
C008 C 0.5061(3) 0.42828(17) 0.3908(2) 0.0213(5) Uani 1 1 d . . . . .
C009 C 0.3361(2) 0.52751(17) 0.2186(2) 0.0211(4) Uani 1 1 d . . . . .
C00A C 0.2545(3) 0.57823(16) 0.3050(2) 0.0220(5) Uani 1 1 d . . . . .
C00B C 0.1336(3) 0.62259(18) 0.2197(2) 0.0237(5) Uani 1 1 d . . . . .
C00C C 0.1435(3) 0.43591(19) 0.5117(2) 0.0268(5) Uani 1 1 d . . . . .
C00D C 0.1448(3) 0.59179(17) 0.0821(2) 0.0244(5) Uani 1 1 d . . . . .
C00E C 0.2384(3) 0.51886(17) 0.5538(2) 0.0243(5) Uani 1 1 d . . . . .
C00F C 0.2873(3) 0.58634(17) 0.4589(2) 0.0229(5) Uani 1 1 d . . . . .
C00G C 0.5337(3) 0.41604(19) 0.1372(2) 0.0254(5) Uani 1 1 d . . . . .
C00H C 0.4914(3) 0.48393(17) 0.2504(2) 0.0222(5) Uani 1 1 d . . . . .
C00I C 0.6716(3) 0.5527(2) 0.4132(2) 0.0283(5) Uani 1 1 d . . . . .
C00J C 0.6259(3) 0.47279(19) 0.4809(2) 0.0280(5) Uani 1 1 d . . . . .
C00K C 0.4353(3) 0.34239(19) 0.0952(3) 0.0294(6) Uani 1 1 d . . . . .
H00K H 0.3434 0.3367 0.1338 0.035 Uiso 1 1 calc R . . . .
C00L C 0.3773(3) 0.66093(18) 0.5112(2) 0.0276(5) Uani 1 1 d . . . . .
C00M C 0.6705(3) 0.4241(2) 0.0784(3) 0.0352(6) Uani 1 1 d . . . . .
H00M H 0.7372 0.4728 0.1047 0.042 Uiso 1 1 calc R . . . .
C00N C 0.2852(3) 0.52735(19) 0.6966(2) 0.0319(6) Uani 1 1 d . . . . .
C00O C 0.0230(3) 0.6891(2) 0.2451(3) 0.0312(6) Uani 1 1 d . . . . .
H00O H 0.0165 0.7123 0.3345 0.037 Uiso 1 1 calc R . . . .
C00P C 0.4732(3) 0.2776(2) -0.0035(3) 0.0381(7) Uani 1 1 d . . . . .
H00P H 0.4070 0.2287 -0.0302 0.046 Uiso 1 1 calc R . . . .
C00Q C 0.0433(3) 0.6214(2) -0.0289(3) 0.0330(6) Uani 1 1 d . . . . .
H00Q H 0.0496 0.5990 -0.1188 0.040 Uiso 1 1 calc R . . . .
C00R C -0.0759(3) 0.7196(2) 0.1351(3) 0.0418(7) Uani 1 1 d . . . . .
H00R H -0.1497 0.7638 0.1508 0.050 Uiso 1 1 calc R . . . .
C00S C 0.6826(4) 0.4522(2) 0.6180(3) 0.0425(7) Uani 1 1 d . . . . .
H00S H 0.6509 0.3989 0.6629 0.051 Uiso 1 1 calc R . . . .
C00T C -0.0670(3) 0.6852(2) -0.0002(3) 0.0408(7) Uani 1 1 d . . . . .
H00T H -0.1369 0.7057 -0.0720 0.049 Uiso 1 1 calc R . . . .
C00U C 0.3730(4) 0.6040(2) 0.7452(3) 0.0415(7) Uani 1 1 d . . . . .
H00U H 0.4011 0.6106 0.8402 0.050 Uiso 1 1 calc R . . . .
C00V C 0.7070(4) 0.3579(3) -0.0208(3) 0.0460(8) Uani 1 1 d . . . . .
H00V H 0.7990 0.3629 -0.0595 0.055 Uiso 1 1 calc R . . . .
C00W C 0.6094(4) 0.2857(2) -0.0622(3) 0.0441(8) Uani 1 1 d . . . . .
H00W H 0.6347 0.2428 -0.1289 0.053 Uiso 1 1 calc R . . . .
C00X C 0.7721(3) 0.6166(2) 0.4828(3) 0.0396(7) Uani 1 1 d . . . . .
H00X H 0.8000 0.6718 0.4404 0.048 Uiso 1 1 calc R . . . .
C00Y C 0.4180(4) 0.6695(2) 0.6542(3) 0.0387(7) Uani 1 1 d . . . . .
H00Y H 0.4765 0.7204 0.6879 0.046 Uiso 1 1 calc R . . . .
C00Z C -0.0154(4) 0.3566(2) 0.3410(4) 0.0518(8) Uani 1 1 d . . . . .
H00A H -0.0598 0.3649 0.2469 0.078 Uiso 1 1 calc GR . . . .
H00B H -0.0943 0.3478 0.4014 0.078 Uiso 1 1 calc GR . . . .
H00C H 0.0496 0.3025 0.3459 0.078 Uiso 1 1 calc GR . . . .
C010 C 0.8279(4) 0.5941(3) 0.6167(3) 0.0526(9) Uani 1 1 d . . . . .
H010 H 0.8967 0.6349 0.6644 0.063 Uiso 1 1 calc R . . . .
C011 C 0.7860(4) 0.5127(3) 0.6844(3) 0.0558(9) Uani 1 1 d . . . . .
H011 H 0.8282 0.4997 0.7744 0.067 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 C008 1.227(3) . ?
O002 C00C 1.322(3) . ?
O002 C00Z 1.448(4) . ?
O003 H003 0.8200 . ?
O003 C00L 1.369(3) . ?
O004 C00C 1.222(3) . ?
O005 H005 0.8200 . ?
O005 C00N 1.359(3) . ?
N006 H006 0.8600 . ?
N006 C009 1.383(3) . ?
N006 C00D 1.371(3) . ?
N007 H007 0.8600 . ?
N007 C00H 1.476(3) . ?
N007 C00I 1.385(3) . ?
C008 C00H 1.562(3) . ?
C008 C00J 1.449(3) . ?
C009 C00A 1.360(3) . ?
C009 C00H 1.511(3) . ?
C00A C00B 1.432(3) . ?
C00A C00F 1.488(3) . ?
C00B C00D 1.409(3) . ?
C00B C00O 1.400(4) . ?
C00C C00E 1.483(3) . ?
C00D C00Q 1.394(3) . ?
C00E C00F 1.422(3) . ?
C00E C00N 1.403(3) . ?
C00F C00L 1.392(3) . ?
C00G C00H 1.531(3) . ?
C00G C00K 1.397(4) . ?
C00G C00M 1.390(3) . ?
C00I C00J 1.391(4) . ?
C00I C00X 1.397(4) . ?
C00J C00S 1.398(3) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.388(4) . ?
C00L C00Y 1.396(3) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.402(4) . ?
C00N C00U 1.394(4) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.378(4) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.385(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.380(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.402(4) . ?
C00S H00S 0.9300 . ?
C00S C011 1.369(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.366(4) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.376(5) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C010 1.375(4) . ?
C00Y H00Y 0.9300 . ?
C00Z H00A 0.9600 . ?
C00Z H00B 0.9600 . ?
C00Z H00C 0.9600 . ?
C010 H010 0.9300 . ?
C010 C011 1.397(5) . ?
C011 H011 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
C00C O002 C00Z 115.7(2) . . ?
C00L O003 H003 109.5 . . ?
C00N O005 H005 109.5 . . ?
C009 N006 H006 125.7 . . ?
C00D N006 H006 125.7 . . ?
C00D N006 C009 108.58(18) . . ?
C00H N007 H007 125.1 . . ?
C00I N007 H007 125.1 . . ?
C00I N007 C00H 109.76(19) . . ?
O001 C008 C00H 123.7(2) . . ?
O001 C008 C00J 129.3(2) . . ?
C00J C008 C00H 107.0(2) . . ?
N006 C009 C00H 121.05(18) . . ?
C00A C009 N006 109.71(19) . . ?
C00A C009 C00H 128.2(2) . . ?
C009 C00A C00B 107.07(19) . . ?
C009 C00A C00F 126.0(2) . . ?
C00B C00A C00F 127.0(2) . . ?
C00D C00B C00A 106.7(2) . . ?
C00O C00B C00A 133.9(2) . . ?
C00O C00B C00D 119.3(2) . . ?
O002 C00C C00E 115.6(2) . . ?
O004 C00C O002 121.4(2) . . ?
O004 C00C C00E 123.0(2) . . ?
N006 C00D C00B 107.92(19) . . ?
N006 C00D C00Q 130.1(2) . . ?
C00Q C00D C00B 121.9(2) . . ?
C00F C00E C00C 124.1(2) . . ?
C00N C00E C00C 116.3(2) . . ?
C00N C00E C00F 119.6(2) . . ?
C00E C00F C00A 123.1(2) . . ?
C00L C00F C00A 118.0(2) . . ?
C00L C00F C00E 118.8(2) . . ?
C00K C00G C00H 119.4(2) . . ?
C00M C00G C00H 121.4(2) . . ?
C00M C00G C00K 119.1(2) . . ?
N007 C00H C008 102.55(17) . . ?
N007 C00H C009 109.1(2) . . ?
N007 C00H C00G 112.02(18) . . ?
C009 C00H C008 112.45(18) . . ?
C009 C00H C00G 113.22(18) . . ?
C00G C00H C008 106.97(18) . . ?
N007 C00I C00J 112.4(2) . . ?
N007 C00I C00X 127.1(2) . . ?
C00J C00I C00X 120.5(2) . . ?
C00I C00J C008 107.8(2) . . ?
C00I C00J C00S 121.4(2) . . ?
C00S C00J C008 130.5(2) . . ?
C00G C00K H00K 119.6 . . ?
C00P C00K C00G 120.7(2) . . ?
C00P C00K H00K 119.6 . . ?
O003 C00L C00F 117.9(2) . . ?
O003 C00L C00Y 121.4(2) . . ?
C00F C00L C00Y 120.6(2) . . ?
C00G C00M H00M 120.3 . . ?
C00G C00M C00V 119.3(3) . . ?
C00V C00M H00M 120.3 . . ?
O005 C00N C00E 123.5(2) . . ?
O005 C00N C00U 116.6(2) . . ?
C00U C00N C00E 119.9(2) . . ?
C00B C00O H00O 120.6 . . ?
C00R C00O C00B 118.8(2) . . ?
C00R C00O H00O 120.6 . . ?
C00K C00P H00P 119.9 . . ?
C00W C00P C00K 120.1(3) . . ?
C00W C00P H00P 119.9 . . ?
C00D C00Q H00Q 121.3 . . ?
C00T C00Q C00D 117.4(2) . . ?
C00T C00Q H00Q 121.3 . . ?
C00O C00R H00R 119.5 . . ?
C00O C00R C00T 121.1(3) . . ?
C00T C00R H00R 119.5 . . ?
C00J C00S H00S 120.9 . . ?
C011 C00S C00J 118.1(3) . . ?
C011 C00S H00S 120.9 . . ?
C00Q C00T C00R 121.4(2) . . ?
C00Q C00T H00T 119.3 . . ?
C00R C00T H00T 119.3 . . ?
C00N C00U H00U 119.8 . . ?
C00Y C00U C00N 120.4(2) . . ?
C00Y C00U H00U 119.8 . . ?
C00M C00V H00V 119.3 . . ?
C00W C00V C00M 121.3(3) . . ?
C00W C00V H00V 119.3 . . ?
C00P C00W H00W 120.3 . . ?
C00V C00W C00P 119.4(3) . . ?
C00V C00W H00W 120.3 . . ?
C00I C00X H00X 121.5 . . ?
C010 C00X C00I 117.0(3) . . ?
C010 C00X H00X 121.5 . . ?
C00L C00Y H00Y 119.7 . . ?
C00U C00Y C00L 120.7(3) . . ?
C00U C00Y H00Y 119.7 . . ?
O002 C00Z H00A 109.5 . . ?
O002 C00Z H00B 109.5 . . ?
O002 C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00X C010 H010 118.5 . . ?
C00X C010 C011 123.0(3) . . ?
C011 C010 H010 118.5 . . ?
C00S C011 C010 120.0(3) . . ?
C00S C011 H011 120.0 . . ?
C010 C011 H011 120.0 . . ?

_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.710
