# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1904514'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-09-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 O2'
_chemical_formula_sum            'C28 H22 O2'
_chemical_formula_weight         390.46
_chemical_absolute_configuration ?
_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 0.0180 0.0090 '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 0.0490 0.0320 '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                   9.7794(2)
_cell_length_b                   9.5115(2)
_cell_length_c                   23.9482(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.228(2)
_cell_angle_gamma                90
_cell_volume                     2184.95(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5665
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      71.6830
_cell_measurement_theta_min      4.6170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13022
_diffrn_reflns_point_group_measured_fraction_full 0.736
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.176
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  29.00   0.50    0.54    --    0.00  38.00 -30.00   88
  2  ω    -87.00 -61.00   0.50    0.54    --    0.00 -19.00  60.00   52
  3  ω      5.00  80.00   0.50    0.54    --    0.00  57.00   0.00  150
  4  ω    -32.00  16.00   0.50    0.54    --    0.00 -19.00  60.00   96
  5  ω      7.00 124.00   0.50    2.17    --   95.20 -77.00 150.00  234
  6  ω     83.00 109.00   0.50    2.17    --   95.20  45.00   0.00   52
  7  ω     40.00 119.00   0.50    2.17    --   95.20 -61.00-180.00  158
  8  ω     48.00 100.00   0.50    2.17    --   95.20 -30.00-180.00  104
  9  ω    117.00 178.00   0.50    2.17    --   95.20  45.00   0.00  122
 10  ω     69.00 179.00   0.50    2.17    --   95.20  82.00 -60.00  220
 11  ω     83.00 118.00   0.50    2.17    --   95.20 -61.00  90.00   70
 12  ω    100.00 126.00   0.50    2.17    --   95.20  30.00 -90.00   52
 13  ω     78.00 163.00   0.50    2.17    --   95.20  45.00  30.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1116454000
_diffrn_orient_matrix_UB_12      -0.1153793000
_diffrn_orient_matrix_UB_13      -0.0027931000
_diffrn_orient_matrix_UB_21      0.0936868000
_diffrn_orient_matrix_UB_22      -0.1030643000
_diffrn_orient_matrix_UB_23      -0.0250545000
_diffrn_orient_matrix_UB_31      0.0672655000
_diffrn_orient_matrix_UB_32      -0.0479927000
_diffrn_orient_matrix_UB_33      0.0605617000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.362
_reflns_Friedel_fraction_full    0.437
_reflns_Friedel_fraction_max     0.399
_reflns_number_gt                5129
_reflns_number_total             6238
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1236 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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+0.1898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C30, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C34(H34), C35(H35),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O -0.0323(3) 0.6112(4) 0.40339(10) 0.1026(10) Uani 1 1 d . . . . .
O2 O 0.1656(3) 0.5040(5) 0.39688(11) 0.1113(11) Uani 1 1 d . . . . .
C1 C 0.0543(4) 0.5494(4) 0.37467(15) 0.0738(9) Uani 1 1 d . . . . .
C2 C -0.0016(3) 0.5467(3) 0.31303(13) 0.0590(7) Uani 1 1 d . . . . .
C3 C -0.1286(3) 0.6057(4) 0.28812(13) 0.0650(8) Uani 1 1 d . . . . .
H3 H -0.1821 0.6510 0.3108 0.078 Uiso 1 1 calc R . . . .
C4 C -0.1765(3) 0.5981(4) 0.23025(13) 0.0615(7) Uani 1 1 d . . . . .
H4 H -0.2623 0.6378 0.2146 0.074 Uiso 1 1 calc R . . . .
C5 C -0.0991(3) 0.5319(3) 0.19452(12) 0.0525(6) Uani 1 1 d . . . . .
C6 C 0.0293(3) 0.4740(4) 0.21993(12) 0.0582(7) Uani 1 1 d . . . . .
H6 H 0.0835 0.4298 0.1973 0.070 Uiso 1 1 calc R . . . .
C7 C 0.0770(3) 0.4810(4) 0.27765(13) 0.0629(8) Uani 1 1 d . . . . .
H7 H 0.1628 0.4415 0.2934 0.075 Uiso 1 1 calc R . . . .
C8 C -0.1470(3) 0.5243(3) 0.13185(11) 0.0495(6) Uani 1 1 d . . . . .
C9 C -0.2789(3) 0.4891(3) 0.10605(12) 0.0500(6) Uani 1 1 d . . . . .
C10 C -0.3823(3) 0.4311(3) 0.13822(12) 0.0523(6) Uani 1 1 d . . . . .
C11 C -0.3471(3) 0.3230(4) 0.17729(14) 0.0656(8) Uani 1 1 d . . . . .
H11 H -0.2575 0.2857 0.1838 0.079 Uiso 1 1 calc R . . . .
C12 C -0.4444(4) 0.2705(4) 0.20652(16) 0.0802(10) Uani 1 1 d . . . . .
H12 H -0.4194 0.1998 0.2334 0.096 Uiso 1 1 calc R . . . .
C13 C -0.5791(4) 0.3227(5) 0.19609(17) 0.0829(11) Uani 1 1 d . . . . .
H13 H -0.6444 0.2868 0.2158 0.099 Uiso 1 1 calc R . . . .
C14 C -0.6160(3) 0.4267(5) 0.15696(15) 0.0727(9) Uani 1 1 d . . . . .
H14 H -0.7067 0.4613 0.1497 0.087 Uiso 1 1 calc R . . . .
C15 C -0.5187(3) 0.4805(4) 0.12808(13) 0.0612(7) Uani 1 1 d . . . . .
H15 H -0.5448 0.5512 0.1013 0.073 Uiso 1 1 calc R . . . .
C16 C -0.3283(3) 0.5028(3) 0.04358(12) 0.0539(7) Uani 1 1 d . . . . .
C17 C -0.4031(3) 0.3949(4) 0.01262(14) 0.0638(8) Uani 1 1 d . . . . .
H17 H -0.4239 0.3143 0.0313 0.077 Uiso 1 1 calc R . . . .
C18 C -0.4472(4) 0.4058(5) -0.04589(15) 0.0773(10) Uani 1 1 d . . . . .
H18 H -0.4973 0.3326 -0.0660 0.093 Uiso 1 1 calc R . . . .
C19 C -0.4176(4) 0.5237(5) -0.07416(16) 0.0813(11) Uani 1 1 d . . . . .
H19 H -0.4452 0.5299 -0.1135 0.098 Uiso 1 1 calc R . . . .
C20 C -0.3467(4) 0.6325(5) -0.04386(16) 0.0789(10) Uani 1 1 d . . . . .
H20 H -0.3283 0.7137 -0.0628 0.095 Uiso 1 1 calc R . . . .
C21 C -0.3025(3) 0.6228(4) 0.01407(14) 0.0650(8) Uani 1 1 d . . . . .
H21 H -0.2545 0.6976 0.0339 0.078 Uiso 1 1 calc R . . . .
C22 C -0.0377(3) 0.5567(3) 0.09839(11) 0.0508(6) Uani 1 1 d . . . . .
C23 C -0.0055(3) 0.4611(4) 0.05926(12) 0.0579(7) Uani 1 1 d . . . . .
H23 H -0.0521 0.3754 0.0541 0.069 Uiso 1 1 calc R . . . .
C24 C 0.0956(3) 0.4920(5) 0.02772(14) 0.0729(9) Uani 1 1 d . . . . .
H24 H 0.1170 0.4268 0.0018 0.087 Uiso 1 1 calc R . . . .
C25 C 0.1642(4) 0.6188(5) 0.03481(14) 0.0754(10) Uani 1 1 d . . . . .
H25 H 0.2313 0.6399 0.0134 0.090 Uiso 1 1 calc R . . . .
C26 C 0.1332(3) 0.7147(4) 0.07368(15) 0.0713(9) Uani 1 1 d . . . . .
H26 H 0.1793 0.8007 0.0783 0.086 Uiso 1 1 calc R . . . .
C27 C 0.0343(3) 0.6838(4) 0.10570(14) 0.0619(8) Uani 1 1 d . . . . .
H27 H 0.0155 0.7484 0.1324 0.074 Uiso 1 1 calc R . . . .
C28 C 0.0166(6) 0.6178(9) 0.46484(17) 0.144(2) Uani 1 1 d . . . . .
H28A H 0.1070 0.6609 0.4731 0.216 Uiso 1 1 calc GR . . . .
H28B H 0.0223 0.5245 0.4803 0.216 Uiso 1 1 calc GR . . . .
H28C H -0.0475 0.6725 0.4816 0.216 Uiso 1 1 calc GR . . . .
O3 O 0.5399(3) 0.4831(6) 0.40992(13) 0.1287(14) Uani 1 1 d . . . . .
O4 O 0.5934(6) 0.7109(7) 0.41723(19) 0.189(2) Uani 1 1 d . . . . .
C29 C 0.5918(5) 0.5989(8) 0.4374(2) 0.1079(16) Uani 1 1 d . . . . .
C30 C 0.6531(4) 0.5642(6) 0.49932(18) 0.0920(12) Uani 1 1 d . U . . .
C31 C 0.6521(4) 0.4293(6) 0.52167(18) 0.0951(12) Uani 1 1 d . U . . .
H31 H 0.6117 0.3555 0.4988 0.114 Uiso 1 1 calc R . . . .
C32 C 0.7124(4) 0.4052(5) 0.57884(17) 0.0840(11) Uani 1 1 d . . . . .
H32 H 0.7118 0.3153 0.5941 0.101 Uiso 1 1 calc R . . . .
C33 C 0.7730(3) 0.5153(4) 0.61270(14) 0.0665(8) Uani 1 1 d . . . . .
C34 C 0.7696(4) 0.6486(5) 0.58913(17) 0.0826(11) Uani 1 1 d . . . . .
H34 H 0.8092 0.7235 0.6115 0.099 Uiso 1 1 calc R . . . .
C35 C 0.7087(4) 0.6720(6) 0.53326(18) 0.0948(13) Uani 1 1 d . . . . .
H35 H 0.7056 0.7627 0.5186 0.114 Uiso 1 1 calc R . . . .
C36 C 0.8300(3) 0.4921(4) 0.67449(13) 0.0616(7) Uani 1 1 d . . . . .
C37 C 0.9621(3) 0.5276(3) 0.69828(12) 0.0579(7) Uani 1 1 d . . . . .
C38 C 1.0670(3) 0.5680(4) 0.66307(12) 0.0592(7) Uani 1 1 d . . . . .
C39 C 1.1074(4) 0.4742(5) 0.62569(13) 0.0748(9) Uani 1 1 d . . . . .
H39 H 1.0655 0.3862 0.6204 0.090 Uiso 1 1 calc R . . . .
C40 C 1.2112(5) 0.5109(7) 0.59560(16) 0.0982(15) Uani 1 1 d . . . . .
H40 H 1.2390 0.4468 0.5707 0.118 Uiso 1 1 calc R . . . .
C41 C 1.2717(5) 0.6401(7) 0.6027(2) 0.1056(17) Uani 1 1 d . . . . .
H41 H 1.3401 0.6645 0.5824 0.127 Uiso 1 1 calc R . . . .
C42 C 1.2319(5) 0.7348(6) 0.6400(2) 0.1011(14) Uani 1 1 d . . . . .
H42 H 1.2721 0.8237 0.6445 0.121 Uiso 1 1 calc R . . . .
C43 C 1.1326(4) 0.6973(4) 0.67043(17) 0.0794(10) Uani 1 1 d . . . . .
H43 H 1.1088 0.7603 0.6966 0.095 Uiso 1 1 calc R . . . .
C44 C 1.0166(3) 0.5292(3) 0.76101(13) 0.0588(7) Uani 1 1 d . . . . .
C45 C 1.1459(3) 0.4699(4) 0.78238(14) 0.0702(9) Uani 1 1 d . . . . .
H45 H 1.1947 0.4269 0.7574 0.084 Uiso 1 1 calc R . . . .
C46 C 1.2033(5) 0.4731(6) 0.83900(17) 0.0995(14) Uani 1 1 d . . . . .
H46 H 1.2900 0.4323 0.8522 0.119 Uiso 1 1 calc R . . . .
C47 C 1.1347(7) 0.5351(7) 0.87570(19) 0.119(2) Uani 1 1 d . . . . .
H47 H 1.1749 0.5377 0.9142 0.143 Uiso 1 1 calc R . . . .
C48 C 1.0048(7) 0.5952(6) 0.8570(2) 0.1137(18) Uani 1 1 d . . . . .
H48 H 0.9574 0.6366 0.8829 0.136 Uiso 1 1 calc R . . . .
C49 C 0.9455(5) 0.5933(4) 0.79906(17) 0.0855(11) Uani 1 1 d . . . . .
H49 H 0.8589 0.6346 0.7860 0.103 Uiso 1 1 calc R . . . .
C50 C 0.7305(3) 0.4299(4) 0.70750(13) 0.0609(7) Uani 1 1 d . . . . .
C51 C 0.7674(4) 0.3218(4) 0.74545(15) 0.0697(9) Uani 1 1 d . . . . .
H51 H 0.8579 0.2869 0.7517 0.084 Uiso 1 1 calc R . . . .
C52 C 0.6724(5) 0.2642(5) 0.77447(18) 0.0921(13) Uani 1 1 d . . . . .
H52 H 0.6994 0.1919 0.8004 0.111 Uiso 1 1 calc R . . . .
C53 C 0.5388(5) 0.3132(6) 0.7651(2) 0.1026(15) Uani 1 1 d . . . . .
H53 H 0.4759 0.2761 0.7857 0.123 Uiso 1 1 calc R . . . .
C54 C 0.4966(4) 0.4159(6) 0.7259(2) 0.1004(14) Uani 1 1 d . . . . .
H54 H 0.4044 0.4461 0.7187 0.120 Uiso 1 1 calc R . . . .
C55 C 0.5925(3) 0.4753(5) 0.69694(17) 0.0834(10) Uani 1 1 d . . . . .
H55 H 0.5643 0.5459 0.6703 0.100 Uiso 1 1 calc R . . . .
C56 C 0.4810(6) 0.5176(10) 0.35028(18) 0.155(3) Uani 1 1 d . . . . .
H56A H 0.5446 0.4884 0.3266 0.233 Uiso 1 1 calc GR . . . .
H56B H 0.4664 0.6172 0.3466 0.233 Uiso 1 1 calc GR . . . .
H56C H 0.3937 0.4697 0.3387 0.233 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
O1 C1 1.328(4) . ?
O1 C28 1.457(5) . ?
O2 C1 1.195(4) . ?
C1 C2 1.471(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.397(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(4) . ?
C5 C6 1.397(4) . ?
C5 C8 1.484(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(3) . ?
C8 C22 1.487(4) . ?
C9 C10 1.491(4) . ?
C9 C16 1.486(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.390(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(4) . ?
C16 C21 1.392(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(4) . ?
C22 C27 1.393(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(5) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O3 C29 1.332(8) . ?
O3 C56 1.469(5) . ?
O4 C29 1.170(8) . ?
C29 C30 1.525(6) . ?
C30 C31 1.391(7) . ?
C30 C35 1.354(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(5) . ?
C33 C34 1.386(5) . ?
C33 C36 1.492(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.350(4) . ?
C36 C50 1.490(4) . ?
C37 C38 1.500(4) . ?
C37 C44 1.493(4) . ?
C38 C39 1.375(5) . ?
C38 C43 1.383(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.360(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(4) . ?
C44 C49 1.390(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.363(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.341(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.385(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.397(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.373(5) . ?
C50 C55 1.392(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.377(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.364(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.361(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.391(6) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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
C1 O1 C28 115.2(3) . . ?
O1 C1 C2 112.2(3) . . ?
O2 C1 O1 123.2(3) . . ?
O2 C1 C2 124.6(3) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 C7 118.2(3) . . ?
C7 C2 C1 118.4(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C8 122.6(2) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C8 120.1(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.6 . . ?
C5 C8 C22 114.6(2) . . ?
C9 C8 C5 123.8(2) . . ?
C9 C8 C22 121.6(2) . . ?
C8 C9 C10 122.4(2) . . ?
C8 C9 C16 122.0(2) . . ?
C16 C9 C10 115.6(2) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 C15 118.1(3) . . ?
C15 C10 C9 120.6(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C9 120.5(3) . . ?
C17 C16 C21 117.7(3) . . ?
C21 C16 C9 121.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C8 120.7(3) . . ?
C23 C22 C27 118.6(3) . . ?
C27 C22 C8 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O3 C56 109.5(6) . . ?
O3 C29 C30 109.9(6) . . ?
O4 C29 O3 125.8(5) . . ?
O4 C29 C30 124.3(6) . . ?
C31 C30 C29 122.9(5) . . ?
C35 C30 C29 117.1(5) . . ?
C35 C30 C31 120.0(4) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 118.7(3) . . ?
C32 C33 C36 120.2(3) . . ?
C34 C33 C36 120.9(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 120.7(4) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C33 121.6(3) . . ?
C37 C36 C50 123.1(3) . . ?
C50 C36 C33 115.3(2) . . ?
C36 C37 C38 122.0(3) . . ?
C36 C37 C44 123.5(3) . . ?
C44 C37 C38 114.4(2) . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 C43 118.4(3) . . ?
C43 C38 C37 120.5(3) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 H42 120.2 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.5(4) . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C37 119.2(3) . . ?
C45 C44 C49 118.2(3) . . ?
C49 C44 C37 122.5(3) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.8(4) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 120.9(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(4) . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 119.6(4) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C36 122.2(3) . . ?
C51 C50 C55 118.2(3) . . ?
C55 C50 C36 119.4(3) . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.1(4) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(4) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.5(4) . . ?
C54 C55 H55 119.8 . . ?
O3 C56 H56A 109.5 . . ?
O3 C56 H56B 109.5 . . ?
O3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 1.6(5) . . . . ?
O1 C1 C2 C7 -178.2(3) . . . . ?
O2 C1 C2 C3 -177.0(4) . . . . ?
O2 C1 C2 C7 3.2(6) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C7 C6 179.3(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C2 C7 C6 -0.5(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C5 C8 -178.9(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C4 C5 C8 C9 -45.7(5) . . . . ?
C4 C5 C8 C22 135.2(3) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C5 C8 C9 C10 -10.5(4) . . . . ?
C5 C8 C9 C16 170.9(3) . . . . ?
C5 C8 C22 C23 123.8(3) . . . . ?
C5 C8 C22 C27 -56.3(4) . . . . ?
C6 C5 C8 C9 135.7(3) . . . . ?
C6 C5 C8 C22 -43.4(4) . . . . ?
C7 C2 C3 C4 0.8(5) . . . . ?
C8 C5 C6 C7 179.2(3) . . . . ?
C8 C9 C10 C11 -47.3(4) . . . . ?
C8 C9 C10 C15 135.3(3) . . . . ?
C8 C9 C16 C17 134.4(3) . . . . ?
C8 C9 C16 C21 -45.9(4) . . . . ?
C8 C22 C23 C24 179.4(3) . . . . ?
C8 C22 C27 C26 -178.5(3) . . . . ?
C9 C8 C22 C23 -55.4(4) . . . . ?
C9 C8 C22 C27 124.6(3) . . . . ?
C9 C10 C11 C12 -179.8(3) . . . . ?
C9 C10 C15 C14 179.2(3) . . . . ?
C9 C16 C17 C18 -178.7(3) . . . . ?
C9 C16 C21 C20 178.8(3) . . . . ?
C10 C9 C16 C17 -44.2(4) . . . . ?
C10 C9 C16 C21 135.5(3) . . . . ?
C10 C11 C12 C13 1.7(6) . . . . ?
C11 C10 C15 C14 1.7(5) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C15 C10 C11 C12 -2.4(5) . . . . ?
C16 C9 C10 C11 131.3(3) . . . . ?
C16 C9 C10 C15 -46.1(4) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C16 C21 C20 -1.5(4) . . . . ?
C17 C18 C19 C20 -1.6(6) . . . . ?
C18 C19 C20 C21 1.6(6) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C21 C16 C17 C18 1.5(4) . . . . ?
C22 C8 C9 C10 168.5(3) . . . . ?
C22 C8 C9 C16 -10.0(4) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C22 C27 C26 1.4(4) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C22 -1.4(5) . . . . ?
C27 C22 C23 C24 -0.5(4) . . . . ?
C28 O1 C1 O2 -1.3(7) . . . . ?
C28 O1 C1 C2 -179.9(5) . . . . ?
O3 C29 C30 C31 0.0(6) . . . . ?
O3 C29 C30 C35 -179.1(4) . . . . ?
O4 C29 C30 C31 -178.6(6) . . . . ?
O4 C29 C30 C35 2.2(8) . . . . ?
C29 C30 C31 C32 179.0(4) . . . . ?
C29 C30 C35 C34 -178.1(4) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C30 C35 C34 2.7(7) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
C31 C32 C33 C36 176.4(3) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C32 C33 C36 C37 126.5(4) . . . . ?
C32 C33 C36 C50 -54.5(4) . . . . ?
C33 C34 C35 C30 -1.5(6) . . . . ?
C33 C36 C37 C38 -11.1(5) . . . . ?
C33 C36 C37 C44 169.3(3) . . . . ?
C33 C36 C50 C51 134.7(3) . . . . ?
C33 C36 C50 C55 -40.6(5) . . . . ?
C34 C33 C36 C37 -58.6(5) . . . . ?
C34 C33 C36 C50 120.4(4) . . . . ?
C35 C30 C31 C32 -1.8(7) . . . . ?
C36 C33 C34 C35 -175.5(3) . . . . ?
C36 C37 C38 C39 -62.3(4) . . . . ?
C36 C37 C38 C43 122.2(4) . . . . ?
C36 C37 C44 C45 134.8(3) . . . . ?
C36 C37 C44 C49 -47.9(5) . . . . ?
C36 C50 C51 C52 -178.5(3) . . . . ?
C36 C50 C55 C54 178.0(4) . . . . ?
C37 C36 C50 C51 -46.3(5) . . . . ?
C37 C36 C50 C55 138.4(4) . . . . ?
C37 C38 C39 C40 -176.3(3) . . . . ?
C37 C38 C43 C42 178.0(4) . . . . ?
C37 C44 C45 C46 177.5(3) . . . . ?
C37 C44 C49 C48 -177.8(4) . . . . ?
C38 C37 C44 C45 -44.8(4) . . . . ?
C38 C37 C44 C49 132.5(3) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C38 C43 C42 2.4(6) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C40 C41 C42 C43 1.0(7) . . . . ?
C41 C42 C43 C38 -2.5(7) . . . . ?
C43 C38 C39 C40 -0.8(5) . . . . ?
C44 C37 C38 C39 117.3(3) . . . . ?
C44 C37 C38 C43 -58.2(4) . . . . ?
C44 C45 C46 C47 -0.2(7) . . . . ?
C45 C44 C49 C48 -0.5(6) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
C46 C47 C48 C49 -1.1(8) . . . . ?
C47 C48 C49 C44 1.0(7) . . . . ?
C49 C44 C45 C46 0.1(6) . . . . ?
C50 C36 C37 C38 170.0(3) . . . . ?
C50 C36 C37 C44 -9.6(5) . . . . ?
C50 C51 C52 C53 0.9(6) . . . . ?
C51 C50 C55 C54 2.5(6) . . . . ?
C51 C52 C53 C54 2.1(7) . . . . ?
C52 C53 C54 C55 -2.7(8) . . . . ?
C53 C54 C55 C50 0.3(7) . . . . ?
C55 C50 C51 C52 -3.1(5) . . . . ?
C56 O3 C29 O4 -1.4(8) . . . . ?
C56 O3 C29 C30 180.0(4) . . . . ?

_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 1.707
_oxdiff_exptl_absorpt_empirical_full_min 0.364
####################################################################### 
# 
# 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_tx135c
_database_code_depnum_ccdc_archive 'CCDC 1904516'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-09-22 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 O2'
_chemical_formula_sum            'C27 H19 O2'
_chemical_formula_weight         375.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.8069(10)
_cell_length_b                   5.4313(3)
_cell_length_c                   19.6647(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.555(4)
_cell_angle_gamma                90
_cell_volume                     2064.89(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3941
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      70.0170
_cell_measurement_theta_min      2.2990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15713
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.577
_diffrn_reflns_theta_min         4.574
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  61.00   0.50    5.00    --   47.20  77.00 -30.00   70
  2  ω     86.00 119.00   0.50    5.00    --   47.20  77.00 -30.00   66
  3  ω     98.00 166.00   0.50   10.00    --  103.25  30.00   0.00  136
  4  ω     98.00 166.00   0.50   10.00    --  103.25  45.00 -90.00  136
  5  ω     75.00 100.00   0.50   10.00    --  103.25-129.00 -84.00   50
  6  ω     81.00 117.00   0.50   10.00    --  103.25-125.00   0.00   72
  7  ω     41.00 117.00   0.50   10.00    --  103.25-125.00-150.00  152
  8  ω     31.00  68.00   0.50   10.00    --  103.25-125.00   0.00   74
  9  ω     25.00 103.00   0.50    5.00    --   47.20-140.00 103.00  156
 10  ω     31.00 127.00   0.50   10.00    --  103.25-140.00 103.00  192
 11  ω     19.00  97.00   0.50    5.00    --   47.20-129.00 -84.00  156
 12  ω     26.00 120.00   0.50    5.00    --   47.20  77.00-180.00  188
 13  ω    -60.00 -31.00   0.50   10.00    --  -99.00  61.00  30.00   58
 14  ω   -106.00 -30.00   0.50   10.00    --  -99.00  45.00  30.00  152
 15  ω   -128.00 -49.00   0.50   10.00    --  -99.00 140.00 161.00  158
 16  ω   -120.00 -68.00   0.50    5.00    --  -47.20-129.00 -84.00  104
 17  ω   -120.00 -61.00   0.50    5.00    --  -47.20-140.00 103.00  118
 18  ω   -120.00 -95.00   0.50    5.00    --  -47.20-125.00 -30.00   50
 19  ω   -168.00 -61.00   0.50   10.00    --  -99.00-140.00 103.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510507000
_diffrn_orient_matrix_UB_12      -0.1899199000
_diffrn_orient_matrix_UB_13      0.0406151000
_diffrn_orient_matrix_UB_21      0.0482767000
_diffrn_orient_matrix_UB_22      0.2103732000
_diffrn_orient_matrix_UB_23      0.0330796000
_diffrn_orient_matrix_UB_31      -0.0375849000
_diffrn_orient_matrix_UB_32      0.0123660000
_diffrn_orient_matrix_UB_33      0.0607817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2703
_reflns_number_total             4060
_reflns_odcompleteness_completeness 99.10
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (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         0.796
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.054
_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)+(0.1402P)²+0.6861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C2, C21
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C24, C25
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C9, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
3.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
O1 O 0.94614(11) 0.0995(4) 0.42900(11) 0.0641(6) Uani 1 1 d . . . . .
O2 O 0.96316(11) 0.2553(4) 0.53647(10) 0.0648(6) Uani 1 1 d . . . . .
H2 H 0.992330 0.145855 0.544250 0.097 Uiso 1 1 calc GR . . . .
C1 C 0.76480(15) 0.6329(5) 0.27769(16) 0.0556(7) Uani 1 1 d . U . . .
C2 C 0.69809(16) 0.6203(5) 0.24864(16) 0.0576(7) Uani 1 1 d . U . . .
C3 C 0.79173(15) 0.6130(5) 0.35555(15) 0.0565(7) Uani 1 1 d . U . . .
C4 C 0.76843(15) 0.7568(6) 0.40487(16) 0.0605(8) Uani 1 1 d . . . . .
H4 H 0.731869 0.865442 0.390202 0.073 Uiso 1 1 calc R . . . .
C5 C 0.79879(16) 0.7403(6) 0.47502(16) 0.0626(8) Uani 1 1 d . . . . .
H5 H 0.783071 0.839289 0.506937 0.075 Uiso 1 1 calc R . . . .
C6 C 0.85261(15) 0.5765(6) 0.49789(15) 0.0578(7) Uani 1 1 d . . . . .
H6 H 0.873087 0.564546 0.545036 0.069 Uiso 1 1 calc R . . . .
C7 C 0.87560(13) 0.4303(5) 0.44948(13) 0.0495(6) Uani 1 1 d . . . . .
C8 C 0.84599(15) 0.4506(5) 0.37982(14) 0.0545(7) Uani 1 1 d . . . . .
H8 H 0.862569 0.353478 0.348071 0.065 Uiso 1 1 calc R . . . .
C9 C 0.81830(14) 0.6566(5) 0.23652(14) 0.0508(6) Uani 1 1 d . U . . .
C10 C 0.82537(16) 0.4914(6) 0.18464(15) 0.0612(8) Uani 1 1 d . . . . .
H10 H 0.792496 0.367601 0.172703 0.073 Uiso 1 1 calc R . . . .
C11 C 0.8780(2) 0.5020(8) 0.15050(19) 0.0802(10) Uani 1 1 d . . . . .
H11 H 0.880820 0.385940 0.116452 0.096 Uiso 1 1 calc R . . . .
C12 C 0.92619(19) 0.6809(9) 0.1660(2) 0.0810(11) Uani 1 1 d . . . . .
H12 H 0.961049 0.691116 0.141181 0.097 Uiso 1 1 calc R . . . .
C13 C 0.92445(17) 0.8451(8) 0.21707(19) 0.0765(10) Uani 1 1 d . . . . .
H13 H 0.958802 0.964348 0.228062 0.092 Uiso 1 1 calc R . . . .
C14 C 0.87028(18) 0.8368(7) 0.25420(18) 0.0726(9) Uani 1 1 d . U . . .
H14 H 0.869238 0.948980 0.289690 0.087 Uiso 1 1 calc R . . . .
C15 C 0.67059(14) 0.6559(5) 0.17238(14) 0.0528(7) Uani 1 1 d . . . . .
C16 C 0.68694(17) 0.8596(6) 0.13650(17) 0.0667(8) Uani 1 1 d . . . . .
H16 H 0.717378 0.977114 0.160101 0.080 Uiso 1 1 calc R . . . .
C17 C 0.6589(2) 0.8906(8) 0.06669(19) 0.0840(11) Uani 1 1 d . . . . .
H17 H 0.670648 1.028632 0.043754 0.101 Uiso 1 1 calc R . . . .
C18 C 0.6146(2) 0.7232(9) 0.03105(19) 0.0879(12) Uani 1 1 d . . . . .
H18 H 0.596704 0.744947 -0.016350 0.106 Uiso 1 1 calc R . . . .
C19 C 0.59601(18) 0.5223(8) 0.06431(19) 0.0790(11) Uani 1 1 d . . . . .
H19 H 0.564980 0.408333 0.039793 0.095 Uiso 1 1 calc R . . . .
C20 C 0.62389(15) 0.4879(6) 0.13586(16) 0.0618(8) Uani 1 1 d . . . . .
H20 H 0.610875 0.351755 0.158678 0.074 Uiso 1 1 calc R . . . .
C21 C 0.64384(14) 0.5629(5) 0.29162(15) 0.0552(7) Uani 1 1 d . U . . .
C22 C 0.58695(14) 0.7154(6) 0.28495(15) 0.0575(7) Uani 1 1 d . . . . .
H22 H 0.583794 0.853285 0.256369 0.069 Uiso 1 1 calc R . . . .
C23 C 0.53523(17) 0.6693(7) 0.31920(19) 0.0732(9) Uani 1 1 d . . . . .
H23 H 0.497291 0.774005 0.313903 0.088 Uiso 1 1 calc R . . . .
C24 C 0.5401(2) 0.4621(9) 0.36240(19) 0.0866(12) Uani 1 1 d . U . . .
H24 H 0.505690 0.427235 0.386470 0.104 Uiso 1 1 calc R . . . .
C25 C 0.5967(2) 0.3116(7) 0.36848(19) 0.0846(11) Uani 1 1 d . U . . .
H25 H 0.600559 0.174451 0.397377 0.101 Uiso 1 1 calc R . . . .
C26 C 0.64735(19) 0.3578(6) 0.33333(18) 0.0717(9) Uani 1 1 d . . . . .
H26 H 0.684560 0.250274 0.337497 0.086 Uiso 1 1 calc R . . . .
C27 C 0.93158(14) 0.2484(5) 0.47171(14) 0.0508(7) Uani 1 1 d . . . . .


_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
O1 C27 1.244(3) . ?
O2 C27 1.292(3) . ?
C1 C2 1.322(4) . ?
C1 C3 1.512(4) . ?
C1 C9 1.473(4) . ?
C2 C15 1.493(4) . ?
C2 C21 1.536(4) . ?
C3 C4 1.399(4) . ?
C3 C8 1.392(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.372(4) . ?
C7 C27 1.479(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.408(4) . ?
C10 C11 1.358(4) . ?
C11 C12 1.350(6) . ?
C12 C13 1.349(6) . ?
C13 C14 1.424(5) . ?
C15 C16 1.387(4) . ?
C15 C20 1.384(4) . ?
C16 C17 1.375(5) . ?
C17 C18 1.349(6) . ?
C18 C19 1.363(6) . ?
C19 C20 1.408(5) . ?
C21 C22 1.382(4) . ?
C21 C26 1.376(4) . ?
C22 C23 1.366(4) . ?
C23 C24 1.401(6) . ?
C24 C25 1.371(6) . ?
C25 C26 1.359(5) . ?

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
C2 C1 C3 122.2(3) . . ?
C2 C1 C9 122.5(3) . . ?
C9 C1 C3 115.2(2) . . ?
C1 C2 C15 122.6(3) . . ?
C1 C2 C21 121.7(3) . . ?
C15 C2 C21 115.6(2) . . ?
C4 C3 C1 124.4(2) . . ?
C8 C3 C1 117.9(3) . . ?
C8 C3 C4 117.5(3) . . ?
C5 C4 C3 121.2(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C7 119.2(3) . . ?
C6 C7 C27 121.0(2) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 C27 118.6(2) . . ?
C7 C8 C3 121.6(3) . . ?
C10 C9 C1 123.2(3) . . ?
C10 C9 C14 116.5(3) . . ?
C14 C9 C1 120.0(3) . . ?
C11 C10 C9 123.1(3) . . ?
C12 C11 C10 120.0(4) . . ?
C13 C12 C11 120.9(3) . . ?
C12 C13 C14 120.3(3) . . ?
C9 C14 C13 119.2(3) . . ?
C16 C15 C2 122.7(3) . . ?
C20 C15 C2 119.5(3) . . ?
C20 C15 C16 117.7(3) . . ?
C17 C16 C15 121.2(3) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C18 C19 120.2(3) . . ?
C18 C19 C20 119.8(3) . . ?
C15 C20 C19 120.2(3) . . ?
C22 C21 C2 118.7(3) . . ?
C26 C21 C2 122.8(3) . . ?
C26 C21 C22 118.5(3) . . ?
C23 C22 C21 121.8(3) . . ?
C22 C23 C24 119.1(3) . . ?
C25 C24 C23 118.6(3) . . ?
C26 C25 C24 121.7(4) . . ?
C25 C26 C21 120.4(3) . . ?
O1 C27 O2 123.4(2) . . ?
O1 C27 C7 120.3(2) . . ?
O2 C27 C7 116.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C15 C16 -52.2(4) . . . . ?
C1 C2 C15 C20 131.4(3) . . . . ?
C1 C2 C21 C22 129.6(3) . . . . ?
C1 C2 C21 C26 -54.4(4) . . . . ?
C1 C3 C4 C5 -175.5(3) . . . . ?
C1 C3 C8 C7 176.8(3) . . . . ?
C1 C9 C10 C11 -174.6(3) . . . . ?
C1 C9 C14 C13 175.4(3) . . . . ?
C2 C1 C3 C4 -52.8(4) . . . . ?
C2 C1 C3 C8 130.9(3) . . . . ?
C2 C1 C9 C10 -56.0(4) . . . . ?
C2 C1 C9 C14 131.3(3) . . . . ?
C2 C15 C16 C17 -177.9(3) . . . . ?
C2 C15 C20 C19 178.3(3) . . . . ?
C2 C21 C22 C23 177.1(3) . . . . ?
C2 C21 C26 C25 -177.8(3) . . . . ?
C3 C1 C2 C15 175.9(3) . . . . ?
C3 C1 C2 C21 -5.2(4) . . . . ?
C3 C1 C9 C10 121.5(3) . . . . ?
C3 C1 C9 C14 -51.2(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C3 C8 C7 0.3(4) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 C27 -178.3(3) . . . . ?
C6 C7 C8 C3 -1.2(4) . . . . ?
C6 C7 C27 O1 171.7(3) . . . . ?
C6 C7 C27 O2 -8.4(4) . . . . ?
C8 C3 C4 C5 0.8(5) . . . . ?
C8 C7 C27 O1 -7.6(4) . . . . ?
C8 C7 C27 O2 172.3(3) . . . . ?
C9 C1 C2 C15 -6.7(4) . . . . ?
C9 C1 C2 C21 172.1(2) . . . . ?
C9 C1 C3 C4 129.7(3) . . . . ?
C9 C1 C3 C8 -46.6(4) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C9 C14 C13 2.3(4) . . . . ?
C10 C11 C12 C13 2.6(6) . . . . ?
C11 C12 C13 C14 -1.9(6) . . . . ?
C12 C13 C14 C9 -0.6(5) . . . . ?
C14 C9 C10 C11 -1.7(4) . . . . ?
C15 C2 C21 C22 -51.5(4) . . . . ?
C15 C2 C21 C26 124.5(3) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C15 C20 C19 1.7(4) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
C21 C2 C15 C16 128.9(3) . . . . ?
C21 C2 C15 C20 -47.5(4) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C21 C26 C25 -1.8(5) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C21 1.7(6) . . . . ?
C26 C21 C22 C23 0.9(5) . . . . ?
C27 C7 C8 C3 178.1(3) . . . . ?

_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 2.331
_oxdiff_exptl_absorpt_empirical_full_min 0.303
####################################################################### 
# 
# 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_tpe-cooh-7-1_sq
_database_code_depnum_ccdc_archive 'CCDC 1904515'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-09-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 O2'
_chemical_formula_sum            'C27 H20 O2'
_chemical_formula_weight         376.43
_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 0.0180 0.0090 '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 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.68410(10)
_cell_length_b                   9.40430(10)
_cell_length_c                   51.7692(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.9180(10)
_cell_angle_gamma                90
_cell_volume                     4714.13(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14013
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0080
_cell_measurement_theta_min      3.3810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            28098
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.164
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -10.00   0.50    0.50    --    0.00 -38.00-120.00  156
  2  ω    -84.00  -7.00   0.50    0.50    --    0.00 -38.00 -30.00  154
  3  ω    -72.00 -46.00   0.50    0.50    --    0.00 -38.00  90.00   52
  4  ω    -13.00  16.00   0.50    0.50    --    0.00 -38.00  90.00   58
  5  ω    104.00 163.00   0.50    2.00    --   95.20  77.00-120.00  118
  6  ω     57.00 116.00   0.50    2.00    --   95.20 -15.00   0.00  118
  7  ω     21.00 117.00   0.50    2.00    --   95.20 -61.00 -30.00  192
  8  ω     69.00  97.00   0.50    2.00    --   95.20  77.00  90.00   56
  9  ω    110.00 136.00   0.50    2.00    --   95.20  77.00  90.00   52
 10  ω     76.00 185.00   0.50    2.00    --   95.20  45.00-180.00  218
 11  ω      6.00 119.00   0.50    2.00    --   95.20 -77.00 -30.00  226
 12  ω    138.00 182.00   0.50    2.00    --   95.20  30.00-150.00   88
 13  ω     38.00 110.00   0.50    2.00    --   95.20 -15.00 120.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0899601000
_diffrn_orient_matrix_UB_12      -0.1351241000
_diffrn_orient_matrix_UB_13      0.0008959000
_diffrn_orient_matrix_UB_21      -0.0945221000
_diffrn_orient_matrix_UB_22      -0.0696212000
_diffrn_orient_matrix_UB_23      -0.0206119000
_diffrn_orient_matrix_UB_31      0.0910211000
_diffrn_orient_matrix_UB_32      0.0611532000
_diffrn_orient_matrix_UB_33      -0.0214444000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7971
_reflns_number_total             9296
_reflns_odcompleteness_completeness 99.73
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+1.1772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid body (RIGU) restrains
 C39, C40, C41, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 O2(H2), O4(H4A)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1 O 0.73391(12) 0.29761(12) 0.43358(2) 0.0526(3) Uani 1 1 d . . . . .
O2 O 0.55145(12) 0.15367(11) 0.42969(2) 0.0546(3) Uani 1 1 d . . . . .
H2 H 0.5486 0.1665 0.4453 0.082 Uiso 1 1 d R . . . .
C1 C 0.65480(15) 0.22531(14) 0.42032(2) 0.0390(3) Uani 1 1 d . . . . .
C2 C 0.67019(13) 0.21225(13) 0.39189(2) 0.0328(3) Uani 1 1 d . . . . .
C3 C 0.57275(13) 0.14095(13) 0.37678(2) 0.0334(3) Uani 1 1 d . . . . .
H3 H 0.4956 0.0971 0.3846 0.040 Uiso 1 1 calc R . . . .
C4 C 0.58820(12) 0.13380(13) 0.35022(2) 0.0309(2) Uani 1 1 d . . . . .
H4 H 0.5200 0.0869 0.3400 0.037 Uiso 1 1 calc R . . . .
C5 C 0.70235(11) 0.19445(13) 0.33833(2) 0.0280(2) Uani 1 1 d . . . . .
C6 C 0.79942(12) 0.26564(14) 0.35380(2) 0.0329(3) Uani 1 1 d . . . . .
H6 H 0.8777 0.3078 0.3461 0.039 Uiso 1 1 calc R . . . .
C7 C 0.78307(13) 0.27557(14) 0.38029(2) 0.0351(3) Uani 1 1 d . . . . .
H7 H 0.8491 0.3257 0.3905 0.042 Uiso 1 1 calc R . . . .
C8 C 0.71614(11) 0.18726(12) 0.30967(2) 0.0270(2) Uani 1 1 d . . . . .
C9 C 0.83547(11) 0.15362(12) 0.29780(2) 0.0267(2) Uani 1 1 d . . . . .
C10 C 0.85117(11) 0.16757(13) 0.26924(2) 0.0272(2) Uani 1 1 d . . . . .
C11 C 0.91335(12) 0.05924(13) 0.25525(2) 0.0312(2) Uani 1 1 d . . . . .
H11 H 0.9473 -0.0226 0.2640 0.037 Uiso 1 1 calc R . . . .
C12 C 0.92641(13) 0.06938(15) 0.22858(2) 0.0378(3) Uani 1 1 d . . . . .
H12 H 0.9686 -0.0057 0.2193 0.045 Uiso 1 1 calc R . . . .
C13 C 0.87829(14) 0.18793(16) 0.21554(2) 0.0401(3) Uani 1 1 d . . . . .
H13 H 0.8855 0.1937 0.1973 0.048 Uiso 1 1 calc R . . . .
C14 C 0.81925(13) 0.29869(15) 0.22926(2) 0.0384(3) Uani 1 1 d . . . . .
H14 H 0.7876 0.3813 0.2204 0.046 Uiso 1 1 calc R . . . .
C15 C 0.80645(12) 0.28879(13) 0.25590(2) 0.0327(3) Uani 1 1 d . . . . .
H15 H 0.7668 0.3654 0.2652 0.039 Uiso 1 1 calc R . . . .
C16 C 0.95848(11) 0.09704(12) 0.31206(2) 0.0267(2) Uani 1 1 d . . . . .
C17 C 1.08990(12) 0.15050(13) 0.30730(2) 0.0301(2) Uani 1 1 d . . . . .
H17 H 1.1008 0.2241 0.2949 0.036 Uiso 1 1 calc R . . . .
C18 C 1.20496(12) 0.09745(14) 0.32041(2) 0.0346(3) Uani 1 1 d . . . . .
H18 H 1.2939 0.1353 0.3171 0.041 Uiso 1 1 calc R . . . .
C19 C 1.19034(13) -0.01025(15) 0.33826(2) 0.0395(3) Uani 1 1 d . . . . .
H19 H 1.2689 -0.0459 0.3474 0.047 Uiso 1 1 calc R . . . .
C20 C 1.06046(14) -0.06623(15) 0.34288(2) 0.0396(3) Uani 1 1 d . . . . .
H20 H 1.0504 -0.1409 0.3551 0.048 Uiso 1 1 calc R . . . .
C21 C 0.94538(12) -0.01365(13) 0.32979(2) 0.0322(3) Uani 1 1 d . . . . .
H21 H 0.8570 -0.0533 0.3329 0.039 Uiso 1 1 calc R . . . .
C22 C 0.58682(11) 0.21958(13) 0.29465(2) 0.0270(2) Uani 1 1 d . . . . .
C23 C 0.53429(12) 0.12284(13) 0.27665(2) 0.0305(2) Uani 1 1 d . . . . .
H23 H 0.5791 0.0340 0.2743 0.037 Uiso 1 1 calc R . . . .
C24 C 0.41684(13) 0.15533(15) 0.26211(2) 0.0358(3) Uani 1 1 d . . . . .
H24 H 0.3813 0.0885 0.2499 0.043 Uiso 1 1 calc R . . . .
C25 C 0.35135(13) 0.28480(15) 0.26528(2) 0.0382(3) Uani 1 1 d . . . . .
H25 H 0.2720 0.3076 0.2551 0.046 Uiso 1 1 calc R . . . .
C26 C 0.40157(13) 0.38103(15) 0.28334(2) 0.0373(3) Uani 1 1 d . . . . .
H26 H 0.3564 0.4698 0.2856 0.045 Uiso 1 1 calc R . . . .
C27 C 0.51777(12) 0.34809(13) 0.29819(2) 0.0320(3) Uani 1 1 d . . . . .
H27 H 0.5505 0.4135 0.3109 0.038 Uiso 1 1 calc R . . . .
O3 O 0.54039(15) 0.18000(13) 0.47968(2) 0.0706(4) Uani 1 1 d . . . . .
O4 O 0.68865(13) 0.36138(12) 0.48285(2) 0.0630(3) Uani 1 1 d . . . . .
H4A H 0.7083 0.3362 0.4682 0.094 Uiso 1 1 d R . . . .
C28 C 0.59829(18) 0.27329(17) 0.49243(3) 0.0518(4) Uani 1 1 d . . . . .
C29 C 0.56894(16) 0.29458(16) 0.52015(2) 0.0469(3) Uani 1 1 d . . . . .
C30 C 0.60192(16) 0.42090(16) 0.53261(3) 0.0482(4) Uani 1 1 d . . . . .
H30 H 0.6452 0.4956 0.5234 0.058 Uiso 1 1 calc R . . . .
C31 C 0.57157(15) 0.43796(15) 0.55846(2) 0.0425(3) Uani 1 1 d . . . . .
H31 H 0.5938 0.5250 0.5669 0.051 Uiso 1 1 calc R . . . .
C32 C 0.50892(13) 0.32935(14) 0.57235(2) 0.0353(3) Uani 1 1 d . . . . .
C33 C 0.47812(16) 0.20257(15) 0.55970(2) 0.0446(3) Uani 1 1 d . . . . .
H33 H 0.4370 0.1268 0.5690 0.053 Uiso 1 1 calc R . . . .
C34 C 0.50676(18) 0.18549(16) 0.53375(3) 0.0512(4) Uani 1 1 d . . . . .
H34 H 0.4838 0.0989 0.5252 0.061 Uiso 1 1 calc R . . . .
C35 C 0.48447(13) 0.34620(13) 0.60062(2) 0.0318(3) Uani 1 1 d . . . . .
C36 C 0.36439(12) 0.30908(13) 0.61175(2) 0.0301(2) Uani 1 1 d . . . . .
C37 C 0.34632(12) 0.30511(13) 0.64038(2) 0.0314(3) Uani 1 1 d . . . . .
C38 C 0.22933(14) 0.36623(15) 0.65105(2) 0.0388(3) Uani 1 1 d . . . . .
H38 H 0.1628 0.4108 0.6401 0.047 Uiso 1 1 calc R . . . .
C39 C 0.20850(18) 0.36304(19) 0.67741(3) 0.0570(4) Uani 1 1 d . U . . .
H39 H 0.1288 0.4065 0.6844 0.068 Uiso 1 1 calc R . . . .
C40 C 0.3021(2) 0.2977(2) 0.69341(3) 0.0652(4) Uani 1 1 d . U . . .
H40 H 0.2869 0.2949 0.7115 0.078 Uiso 1 1 calc R . . . .
C41 C 0.4187(2) 0.23577(19) 0.68340(3) 0.0627(4) Uani 1 1 d . U . . .
H41 H 0.4838 0.1908 0.6946 0.075 Uiso 1 1 calc R . . . .
C42 C 0.44129(16) 0.23899(16) 0.65680(3) 0.0455(3) Uani 1 1 d . U . . .
H42 H 0.5216 0.1960 0.6500 0.055 Uiso 1 1 calc R . . . .
C43 C 0.23742(13) 0.27045(14) 0.59650(2) 0.0331(3) Uani 1 1 d . . . . .
C44 C 0.16697(14) 0.14504(15) 0.60170(2) 0.0405(3) Uani 1 1 d . . . . .
H44 H 0.2001 0.0836 0.6150 0.049 Uiso 1 1 calc R . . . .
C45 C 0.04926(16) 0.10895(19) 0.58774(3) 0.0551(4) Uani 1 1 d . . . . .
H45 H 0.0032 0.0220 0.5912 0.066 Uiso 1 1 calc R . . . .
C46 C -0.00152(17) 0.1992(2) 0.56875(3) 0.0615(5) Uani 1 1 d . . . . .
H46 H -0.0823 0.1743 0.5591 0.074 Uiso 1 1 calc R . . . .
C47 C 0.06537(17) 0.3253(2) 0.56383(3) 0.0575(4) Uani 1 1 d . . . . .
H47 H 0.0295 0.3882 0.5510 0.069 Uiso 1 1 calc R . . . .
C48 C 0.18479(15) 0.36114(16) 0.57746(2) 0.0435(3) Uani 1 1 d . . . . .
H48 H 0.2309 0.4478 0.5738 0.052 Uiso 1 1 calc R . . . .
C49 C 0.60500(12) 0.40425(13) 0.61553(2) 0.0320(3) Uani 1 1 d . . . . .
C50 C 0.58942(14) 0.51271(14) 0.63355(2) 0.0371(3) Uani 1 1 d . . . . .
H50 H 0.5004 0.5513 0.6365 0.045 Uiso 1 1 calc R . . . .
C51 C 0.70272(15) 0.56465(17) 0.64712(3) 0.0493(4) Uani 1 1 d . . . . .
H51 H 0.6910 0.6376 0.6596 0.059 Uiso 1 1 calc R . . . .
C52 C 0.83362(16) 0.51056(18) 0.64259(3) 0.0535(4) Uani 1 1 d . . . . .
H52 H 0.9111 0.5458 0.6521 0.064 Uiso 1 1 calc R . . . .
C53 C 0.85091(14) 0.40567(17) 0.62430(3) 0.0486(3) Uani 1 1 d . . . . .
H53 H 0.9405 0.3697 0.6209 0.058 Uiso 1 1 calc R . . . .
C54 C 0.73745(14) 0.35308(15) 0.61089(3) 0.0414(3) Uani 1 1 d . . . . .
H54 H 0.7499 0.2809 0.5983 0.050 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
O1 C1 1.2263(16) . ?
O2 H2 0.8200 . ?
O2 C1 1.3064(16) . ?
C1 C2 1.4865(15) . ?
C2 C3 1.3886(17) . ?
C2 C7 1.3896(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3871(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3957(16) . ?
C5 C6 1.3961(16) . ?
C5 C8 1.4935(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.3862(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.3550(15) . ?
C8 C22 1.4947(15) . ?
C9 C10 1.4944(14) . ?
C9 C16 1.4898(15) . ?
C10 C11 1.3924(16) . ?
C10 C15 1.3981(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3920(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3804(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3896(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3941(16) . ?
C16 C21 1.3950(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3880(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3800(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3877(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3860(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3927(16) . ?
C22 C27 1.3947(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.3880(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3839(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.3836(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.3878(17) . ?
C27 H27 0.9500 . ?
O3 C28 1.2280(18) . ?
O4 H4A 0.8200 . ?
O4 C28 1.3084(18) . ?
C28 C29 1.4809(17) . ?
C29 C30 1.386(2) . ?
C29 C34 1.387(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.3843(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.3936(18) . ?
C32 C33 1.3904(18) . ?
C32 C35 1.4951(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.3854(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.3518(16) . ?
C35 C49 1.4924(17) . ?
C36 C37 1.4959(15) . ?
C36 C43 1.4954(16) . ?
C37 C38 1.3924(18) . ?
C37 C42 1.3891(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.3830(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.364(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.3910(19) . ?
C43 C48 1.3936(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.3920(17) . ?
C49 C54 1.3944(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.3824(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(2) . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 H2 109.3 . . ?
O1 C1 O2 123.60(11) . . ?
O1 C1 C2 121.90(12) . . ?
O2 C1 C2 114.51(11) . . ?
C3 C2 C1 121.30(11) . . ?
C3 C2 C7 119.71(10) . . ?
C7 C2 C1 118.97(11) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.91(11) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.07(11) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.28(10) . . ?
C4 C5 C8 120.24(10) . . ?
C6 C5 C8 121.44(10) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.89(11) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.11(11) . . ?
C6 C7 H7 119.9 . . ?
C5 C8 C22 114.84(9) . . ?
C9 C8 C5 123.49(10) . . ?
C9 C8 C22 121.67(9) . . ?
C8 C9 C10 121.96(10) . . ?
C8 C9 C16 122.65(10) . . ?
C16 C9 C10 115.38(9) . . ?
C11 C10 C9 120.13(10) . . ?
C11 C10 C15 118.21(10) . . ?
C15 C10 C9 121.65(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.85(12) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.33(12) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.61(11) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.08(12) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.87(12) . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C9 120.57(10) . . ?
C17 C16 C21 118.58(10) . . ?
C21 C16 C9 120.82(10) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.79(11) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.07(11) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.78(11) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.30(12) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.45(11) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C8 120.61(10) . . ?
C23 C22 C27 118.90(10) . . ?
C27 C22 C8 120.49(10) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.43(12) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.16(12) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.93(11) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.10(12) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.45(11) . . ?
C26 C27 H27 119.8 . . ?
C28 O4 H4A 109.5 . . ?
O3 C28 O4 123.44(12) . . ?
O3 C28 C29 121.63(13) . . ?
O4 C28 C29 114.93(12) . . ?
C30 C29 C28 121.34(13) . . ?
C30 C29 C34 119.77(12) . . ?
C34 C29 C28 118.89(13) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.87(13) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.98(12) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C35 120.30(11) . . ?
C33 C32 C31 118.52(11) . . ?
C33 C32 C35 121.06(11) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.76(12) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.10(13) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C32 122.72(11) . . ?
C36 C35 C49 123.03(10) . . ?
C49 C35 C32 114.23(10) . . ?
C35 C36 C37 122.94(11) . . ?
C35 C36 C43 122.92(10) . . ?
C43 C36 C37 114.14(10) . . ?
C38 C37 C36 119.43(11) . . ?
C42 C37 C36 122.04(12) . . ?
C42 C37 C38 118.51(12) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.98(14) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.20(16) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.15(14) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.20(16) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 119.97(15) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C36 120.36(11) . . ?
C44 C43 C48 118.74(12) . . ?
C48 C43 C36 120.86(12) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.66(14) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.12(16) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.81(14) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.38(15) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.26(15) . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C35 121.49(11) . . ?
C50 C49 C54 118.57(12) . . ?
C54 C49 C35 119.91(11) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.38(13) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.25(13) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.92(14) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.77(14) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.07(13) . . ?
C53 C54 H54 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -173.97(13) . . . . ?
O1 C1 C2 C7 4.6(2) . . . . ?
O2 C1 C2 C3 6.22(18) . . . . ?
O2 C1 C2 C7 -175.17(12) . . . . ?
C1 C2 C3 C4 178.31(12) . . . . ?
C1 C2 C7 C6 -179.64(12) . . . . ?
C2 C3 C4 C5 1.54(18) . . . . ?
C3 C2 C7 C6 -1.01(19) . . . . ?
C3 C4 C5 C6 -1.46(18) . . . . ?
C3 C4 C5 C8 -179.20(11) . . . . ?
C4 C5 C6 C7 0.15(18) . . . . ?
C4 C5 C8 C9 -135.51(12) . . . . ?
C4 C5 C8 C22 44.20(15) . . . . ?
C5 C6 C7 C2 1.08(19) . . . . ?
C5 C8 C9 C10 -171.07(11) . . . . ?
C5 C8 C9 C16 10.49(18) . . . . ?
C5 C8 C22 C23 -124.54(11) . . . . ?
C5 C8 C22 C27 56.33(14) . . . . ?
C6 C5 C8 C9 46.83(17) . . . . ?
C6 C5 C8 C22 -133.47(12) . . . . ?
C7 C2 C3 C4 -0.28(18) . . . . ?
C8 C5 C6 C7 177.86(11) . . . . ?
C8 C9 C10 C11 -135.14(12) . . . . ?
C8 C9 C10 C15 45.78(16) . . . . ?
C8 C9 C16 C17 -134.63(12) . . . . ?
C8 C9 C16 C21 47.58(16) . . . . ?
C8 C22 C23 C24 -177.76(10) . . . . ?
C8 C22 C27 C26 176.81(11) . . . . ?
C9 C8 C22 C23 55.17(16) . . . . ?
C9 C8 C22 C27 -123.96(12) . . . . ?
C9 C10 C11 C12 178.77(11) . . . . ?
C9 C10 C15 C14 -178.64(11) . . . . ?
C9 C16 C17 C18 -179.54(10) . . . . ?
C9 C16 C21 C20 179.62(11) . . . . ?
C10 C9 C16 C17 46.83(15) . . . . ?
C10 C9 C16 C21 -130.96(11) . . . . ?
C10 C11 C12 C13 0.33(19) . . . . ?
C11 C10 C15 C14 2.26(17) . . . . ?
C11 C12 C13 C14 1.35(19) . . . . ?
C12 C13 C14 C15 -1.21(19) . . . . ?
C13 C14 C15 C10 -0.62(19) . . . . ?
C15 C10 C11 C12 -2.12(17) . . . . ?
C16 C9 C10 C11 43.41(15) . . . . ?
C16 C9 C10 C15 -135.66(11) . . . . ?
C16 C17 C18 C19 0.50(18) . . . . ?
C17 C16 C21 C20 1.79(17) . . . . ?
C17 C18 C19 C20 0.63(19) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C19 C20 C21 C16 -0.69(19) . . . . ?
C21 C16 C17 C18 -1.70(17) . . . . ?
C22 C8 C9 C10 9.25(17) . . . . ?
C22 C8 C9 C16 -169.20(11) . . . . ?
C22 C23 C24 C25 0.38(18) . . . . ?
C23 C22 C27 C26 -2.34(17) . . . . ?
C23 C24 C25 C26 -1.19(19) . . . . ?
C24 C25 C26 C27 0.23(19) . . . . ?
C25 C26 C27 C22 1.55(18) . . . . ?
C27 C22 C23 C24 1.38(16) . . . . ?
O3 C28 C29 C30 -161.37(18) . . . . ?
O3 C28 C29 C34 18.4(3) . . . . ?
O4 C28 C29 C30 18.2(2) . . . . ?
O4 C28 C29 C34 -162.07(16) . . . . ?
C28 C29 C30 C31 179.23(15) . . . . ?
C28 C29 C34 C33 -179.99(16) . . . . ?
C29 C30 C31 C32 0.5(2) . . . . ?
C30 C29 C34 C33 -0.2(3) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
C30 C31 C32 C35 176.36(13) . . . . ?
C31 C32 C33 C34 -1.2(2) . . . . ?
C31 C32 C35 C36 135.81(14) . . . . ?
C31 C32 C35 C49 -45.52(17) . . . . ?
C32 C33 C34 C29 1.1(3) . . . . ?
C32 C35 C36 C37 170.60(11) . . . . ?
C32 C35 C36 C43 -10.32(19) . . . . ?
C32 C35 C49 C50 133.98(12) . . . . ?
C32 C35 C49 C54 -43.81(16) . . . . ?
C33 C32 C35 C36 -48.32(19) . . . . ?
C33 C32 C35 C49 130.34(14) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
C35 C32 C33 C34 -177.09(14) . . . . ?
C35 C36 C37 C38 133.82(13) . . . . ?
C35 C36 C37 C42 -47.79(18) . . . . ?
C35 C36 C43 C44 128.88(13) . . . . ?
C35 C36 C43 C48 -53.29(17) . . . . ?
C35 C49 C50 C51 179.99(12) . . . . ?
C35 C49 C54 C53 179.56(12) . . . . ?
C36 C35 C49 C50 -47.37(18) . . . . ?
C36 C35 C49 C54 134.85(13) . . . . ?
C36 C37 C38 C39 179.24(12) . . . . ?
C36 C37 C42 C41 -178.83(13) . . . . ?
C36 C43 C44 C45 179.76(12) . . . . ?
C36 C43 C48 C47 -178.69(13) . . . . ?
C37 C36 C43 C44 -51.96(15) . . . . ?
C37 C36 C43 C48 125.87(12) . . . . ?
C37 C38 C39 C40 -0.9(2) . . . . ?
C38 C37 C42 C41 -0.4(2) . . . . ?
C38 C39 C40 C41 0.6(2) . . . . ?
C39 C40 C41 C42 -0.3(2) . . . . ?
C40 C41 C42 C37 0.2(2) . . . . ?
C42 C37 C38 C39 0.79(19) . . . . ?
C43 C36 C37 C38 -45.34(16) . . . . ?
C43 C36 C37 C42 133.05(13) . . . . ?
C43 C44 C45 C46 -1.4(2) . . . . ?
C44 C43 C48 C47 -0.8(2) . . . . ?
C44 C45 C46 C47 -0.1(2) . . . . ?
C45 C46 C47 C48 1.2(2) . . . . ?
C46 C47 C48 C43 -0.7(2) . . . . ?
C48 C43 C44 C45 1.89(19) . . . . ?
C49 C35 C36 C37 -7.95(19) . . . . ?
C49 C35 C36 C43 171.14(11) . . . . ?
C49 C50 C51 C52 1.0(2) . . . . ?
C50 C49 C54 C53 1.7(2) . . . . ?
C50 C51 C52 C53 0.7(2) . . . . ?
C51 C52 C53 C54 -1.1(2) . . . . ?
C52 C53 C54 C49 -0.1(2) . . . . ?
C54 C49 C50 C51 -2.19(19) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.025 0.000 450 100 ' '
2 0.000 0.033 0.500 450 100 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.745
