#------------------------------------------------------------------------------
#$Date: 2022-04-28 01:15:14 +0300 (Thu, 28 Apr 2022) $
#$Revision: 274723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566883.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566883
loop_
_publ_author_name
'Han, Jianlei'
'Shi, Yonghong'
'Jin, Xue'
'Yang, Xuefeng'
'Duan, Pengfei'
_publ_section_title
;
 Regulating the Excited State Chirality to Fabricate
 High-Performance-Solid-State Circularly Polarized Luminescence Materials
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01846B
_journal_year                    2022
_chemical_formula_moiety         'C54 H30 O4'
_chemical_formula_sum            'C54 H30 O4'
_chemical_formula_weight         742.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2762(4)
_cell_length_b                   13.1669(5)
_cell_length_c                   26.8750(9)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      25.5850
_cell_measurement_theta_min      2.1480
_cell_volume                     3636.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  75.00   0.50   41.96    --  -14.10  45.00  47.60  356
  2  ω   -103.00  75.00   0.50   41.96    --  -14.10  45.00  -9.48  356
  3  ω   -103.00  16.00   0.50   41.96    --  -14.10  45.00 166.79  238
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247962000
_diffrn_orient_matrix_UB_12      -0.0428442000
_diffrn_orient_matrix_UB_13      0.0129214000
_diffrn_orient_matrix_UB_21      -0.0603785000
_diffrn_orient_matrix_UB_22      -0.0252571000
_diffrn_orient_matrix_UB_23      -0.0031657000
_diffrn_orient_matrix_UB_31      0.0224965000
_diffrn_orient_matrix_UB_32      -0.0206812000
_diffrn_orient_matrix_UB_33      -0.0227912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.451
_diffrn_reflns_theta_min         1.722
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       cube
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 2333 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0517
_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)+(0.0535P)²+0.1931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                6872
_reflns_number_total             9943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01846b5.cif
_cod_data_source_block           mx8173
_cod_database_code               1566883
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHO
_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.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C43(H43),
 C44(H44), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51)
;
_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 2.363
_oxdiff_exptl_absorpt_empirical_full_min 0.507
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.46833(17) 0.68005(13) 0.43935(6) 0.0350(4) Uani 1 1 d . . . . .
O2 O 0.4376(2) 0.70358(15) 0.35733(7) 0.0494(5) Uani 1 1 d . . . . .
O3 O 0.62569(19) 0.52980(14) 0.54149(6) 0.0375(4) Uani 1 1 d . . . . .
O4 O 0.6557(3) 0.69404(16) 0.56168(8) 0.0625(6) Uani 1 1 d . . . . .
C1 C 0.5033(2) 0.50453(19) 0.44813(8) 0.0280(5) Uani 1 1 d . . . . .
C2 C 0.4191(2) 0.58082(19) 0.43631(9) 0.0328(6) Uani 1 1 d . . . . .
C3 C 0.2880(3) 0.5651(2) 0.42550(10) 0.0395(6) Uani 1 1 d . . . . .
H3 H 0.234097 0.619201 0.417117 0.047 Uiso 1 1 calc R . . . .
C4 C 0.2407(3) 0.4682(2) 0.42754(10) 0.0389(6) Uani 1 1 d . . . . .
H4 H 0.153705 0.456364 0.419976 0.047 Uiso 1 1 calc R . . . .
C5 C 0.3208(2) 0.3862(2) 0.44082(9) 0.0318(5) Uani 1 1 d . . . . .
C6 C 0.2718(3) 0.2858(2) 0.44514(9) 0.0383(6) Uani 1 1 d . . . . .
H6 H 0.184613 0.273015 0.438296 0.046 Uiso 1 1 calc R . . . .
C7 C 0.3504(3) 0.2088(2) 0.45909(10) 0.0426(7) Uani 1 1 d . . . . .
H7 H 0.316901 0.143475 0.461820 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4816(3) 0.2264(2) 0.46944(10) 0.0395(6) Uani 1 1 d . . . . .
H8 H 0.534360 0.172609 0.479221 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5333(3) 0.32110(19) 0.46543(9) 0.0343(6) Uani 1 1 d . . . . .
H9 H 0.621180 0.331405 0.471951 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4539(2) 0.40397(18) 0.45136(8) 0.0274(5) Uani 1 1 d . . . . .
C11 C 0.4782(3) 0.7342(2) 0.39648(10) 0.0351(6) Uani 1 1 d . . . . .
C12 C 0.5483(3) 0.8305(2) 0.40517(9) 0.0333(6) Uani 1 1 d . . . . .
C13 C 0.6466(3) 0.8328(2) 0.44114(10) 0.0375(6) Uani 1 1 d . . . . .
H13 H 0.661656 0.775942 0.460868 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7208(3) 0.9180(2) 0.44747(10) 0.0399(6) Uani 1 1 d . . . . .
H14 H 0.786955 0.917219 0.471071 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7008(3) 1.0053(2) 0.42003(9) 0.0360(6) Uani 1 1 d . . . . .
C16 C 0.7793(3) 1.0937(2) 0.42506(10) 0.0399(6) Uani 1 1 d . . . . .
H16 H 0.846664 1.093751 0.448184 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7589(3) 1.1765(2) 0.39743(11) 0.0465(7) Uani 1 1 d . . . . .
H17 H 0.812936 1.232580 0.401466 0.056 Uiso 1 1 calc R . . . .
C18 C 0.6551(3) 1.1809(2) 0.36157(10) 0.0396(6) Uani 1 1 d . . . . .
C19 C 0.6323(4) 1.2659(2) 0.33273(12) 0.0555(8) Uani 1 1 d . . . . .
H19 H 0.685900 1.322445 0.336064 0.067 Uiso 1 1 calc R . . . .
C20 C 0.5316(4) 1.2680(3) 0.29923(14) 0.0651(10) Uani 1 1 d . . . . .
H20 H 0.517773 1.325907 0.280128 0.078 Uiso 1 1 calc R . . . .
C21 C 0.4506(4) 1.1855(2) 0.29351(13) 0.0581(9) Uani 1 1 d . . . . .
H21 H 0.381813 1.188413 0.271061 0.070 Uiso 1 1 calc R . . . .
C22 C 0.4712(3) 1.0981(2) 0.32111(10) 0.0416(6) Uani 1 1 d . . . . .
C23 C 0.3917(3) 1.0100(2) 0.31671(10) 0.0450(7) Uani 1 1 d . . . . .
H23 H 0.320305 1.012249 0.295480 0.054 Uiso 1 1 calc R . . . .
C24 C 0.4151(3) 0.9240(2) 0.34179(10) 0.0384(6) Uani 1 1 d . . . . .
H24 H 0.361973 0.867744 0.336707 0.046 Uiso 1 1 calc R . . . .
C25 C 0.5215(2) 0.91736(19) 0.37648(9) 0.0318(6) Uani 1 1 d . . . . .
C26 C 0.5977(3) 1.00577(19) 0.38421(9) 0.0318(6) Uani 1 1 d . . . . .
C27 C 0.5753(3) 1.0948(2) 0.35585(9) 0.0358(6) Uani 1 1 d . . . . .
C28 C 0.6446(2) 0.52776(17) 0.45355(9) 0.0285(5) Uani 1 1 d . . . . .
C29 C 0.7022(2) 0.54309(18) 0.49858(9) 0.0320(5) Uani 1 1 d . . . . .
C30 C 0.8348(3) 0.5656(2) 0.50366(10) 0.0405(6) Uani 1 1 d . . . . .
H30 H 0.870628 0.575421 0.535070 0.049 Uiso 1 1 calc R . . . .
C31 C 0.9106(3) 0.5730(2) 0.46252(11) 0.0431(7) Uani 1 1 d . . . . .
H31 H 0.998493 0.588286 0.465940 0.052 Uiso 1 1 calc R . . . .
C32 C 0.8578(3) 0.55770(19) 0.41443(10) 0.0352(6) Uani 1 1 d . . . . .
C33 C 0.9345(3) 0.5648(2) 0.37101(11) 0.0460(7) Uani 1 1 d . . . . .
H33 H 1.023052 0.578222 0.373841 0.055 Uiso 1 1 calc R . . . .
C34 C 0.8813(3) 0.5523(2) 0.32517(12) 0.0523(8) Uani 1 1 d . . . . .
H34 H 0.933036 0.557602 0.296908 0.063 Uiso 1 1 calc R . . . .
C35 C 0.7485(3) 0.5313(2) 0.32058(11) 0.0482(7) Uani 1 1 d . . . . .
H35 H 0.712511 0.522741 0.289115 0.058 Uiso 1 1 calc R . . . .
C36 C 0.6710(3) 0.5234(2) 0.36162(9) 0.0359(6) Uani 1 1 d . . . . .
H36 H 0.582842 0.509680 0.357681 0.043 Uiso 1 1 calc R . . . .
C37 C 0.7224(2) 0.53547(18) 0.40984(9) 0.0303(5) Uani 1 1 d . . . . .
C38 C 0.6095(3) 0.6129(2) 0.57193(10) 0.0413(7) Uani 1 1 d . . . . .
C39 C 0.5236(3) 0.5937(2) 0.61478(10) 0.0399(6) Uani 1 1 d . . . . .
C40 C 0.4432(3) 0.6741(2) 0.62784(11) 0.0505(8) Uani 1 1 d . . . . .
H40 H 0.449934 0.734640 0.610241 0.061 Uiso 1 1 calc R . . . .
C41 C 0.3535(3) 0.6674(2) 0.66603(12) 0.0528(8) Uani 1 1 d . . . . .
H41 H 0.300911 0.722842 0.673520 0.063 Uiso 1 1 calc R . . . .
C42 C 0.3417(3) 0.5791(3) 0.69298(11) 0.0490(8) Uani 1 1 d . . . . .
C43 C 0.2499(3) 0.5690(3) 0.73270(12) 0.0590(9) Uani 1 1 d . . . . .
H43 H 0.196394 0.623707 0.740538 0.071 Uiso 1 1 calc R . . . .
C44 C 0.2391(3) 0.4826(3) 0.75898(12) 0.0632(10) Uani 1 1 d . . . . .
H44 H 0.178574 0.478965 0.784646 0.076 Uiso 1 1 calc R . . . .
C45 C 0.3175(3) 0.3969(3) 0.74851(10) 0.0516(8) Uani 1 1 d . . . . .
C46 C 0.3068(4) 0.3059(3) 0.77401(11) 0.0657(11) Uani 1 1 d . . . . .
H46 H 0.246819 0.300734 0.799805 0.079 Uiso 1 1 calc R . . . .
C47 C 0.3822(4) 0.2227(3) 0.76232(12) 0.0679(11) Uani 1 1 d . . . . .
H47 H 0.371847 0.162072 0.779651 0.081 Uiso 1 1 calc R . . . .
C48 C 0.4728(3) 0.2298(3) 0.72495(11) 0.0583(9) Uani 1 1 d . . . . .
H48 H 0.523798 0.173555 0.717277 0.070 Uiso 1 1 calc R . . . .
C49 C 0.4901(3) 0.3202(2) 0.69805(10) 0.0430(7) Uani 1 1 d . . . . .
C50 C 0.5853(3) 0.3306(2) 0.66015(10) 0.0417(7) Uani 1 1 d . . . . .
H50 H 0.640691 0.276261 0.653855 0.050 Uiso 1 1 calc R . . . .
C51 C 0.5988(3) 0.4154(2) 0.63303(9) 0.0378(6) Uani 1 1 d . . . . .
H51 H 0.661811 0.418349 0.608249 0.045 Uiso 1 1 calc R . . . .
C52 C 0.5157(3) 0.5026(2) 0.64204(9) 0.0352(6) Uani 1 1 d . . . . .
C53 C 0.4239(3) 0.4948(2) 0.68183(9) 0.0376(6) Uani 1 1 d . . . . .
C54 C 0.4113(3) 0.4040(3) 0.70931(10) 0.0424(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 O1 C2 117.81(19) . . ?
C38 O3 C29 117.1(2) . . ?
C2 C1 C10 118.3(2) . . ?
C2 C1 C28 119.3(2) . . ?
C10 C1 C28 122.2(2) . . ?
C1 C2 O1 116.4(2) . . ?
C1 C2 C3 123.5(2) . . ?
C3 C2 O1 119.9(2) . . ?
C4 C3 C2 118.3(2) . . ?
C3 C4 C5 121.3(2) . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 C10 119.3(2) . . ?
C10 C5 C6 118.7(2) . . ?
C7 C6 C5 120.6(2) . . ?
C6 C7 C8 120.6(3) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 120.2(3) . . ?
C5 C10 C1 119.1(2) . . ?
C9 C10 C1 122.0(2) . . ?
C9 C10 C5 118.9(2) . . ?
O1 C11 C12 110.7(2) . . ?
O2 C11 O1 122.7(2) . . ?
O2 C11 C12 126.6(2) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 C25 120.2(2) . . ?
C25 C12 C11 121.0(2) . . ?
C14 C13 C12 120.4(2) . . ?
C13 C14 C15 122.3(3) . . ?
C14 C15 C16 123.0(3) . . ?
C14 C15 C26 118.2(2) . . ?
C16 C15 C26 118.7(2) . . ?
C17 C16 C15 121.7(3) . . ?
C16 C17 C18 121.4(3) . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 C27 119.5(3) . . ?
C27 C18 C17 118.2(2) . . ?
C20 C19 C18 120.8(3) . . ?
C19 C20 C21 120.9(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 C23 123.0(3) . . ?
C21 C22 C27 119.5(3) . . ?
C27 C22 C23 117.5(2) . . ?
C24 C23 C22 123.0(3) . . ?
C23 C24 C25 120.9(3) . . ?
C12 C25 C24 123.6(2) . . ?
C12 C25 C26 118.6(2) . . ?
C26 C25 C24 117.7(2) . . ?
C25 C26 C15 120.3(2) . . ?
C27 C26 C15 119.1(2) . . ?
C27 C26 C25 120.7(2) . . ?
C18 C27 C22 119.1(2) . . ?
C18 C27 C26 120.8(2) . . ?
C26 C27 C22 120.1(2) . . ?
C29 C28 C1 122.7(2) . . ?
C29 C28 C37 118.6(2) . . ?
C37 C28 C1 118.7(2) . . ?
C28 C29 O3 117.9(2) . . ?
C28 C29 C30 122.7(2) . . ?
C30 C29 O3 119.3(2) . . ?
C31 C30 C29 119.6(3) . . ?
C30 C31 C32 120.9(2) . . ?
C31 C32 C37 118.8(2) . . ?
C33 C32 C31 122.1(2) . . ?
C33 C32 C37 119.1(3) . . ?
C34 C33 C32 121.1(3) . . ?
C33 C34 C35 119.8(3) . . ?
C36 C35 C34 120.9(3) . . ?
C35 C36 C37 121.1(3) . . ?
C28 C37 C32 119.4(2) . . ?
C36 C37 C28 122.7(2) . . ?
C36 C37 C32 117.9(2) . . ?
O3 C38 C39 113.6(2) . . ?
O4 C38 O3 121.6(2) . . ?
O4 C38 C39 124.7(3) . . ?
C40 C39 C38 115.1(3) . . ?
C40 C39 C52 118.9(3) . . ?
C52 C39 C38 126.0(3) . . ?
C41 C40 C39 122.5(3) . . ?
C42 C41 C40 120.2(3) . . ?
C41 C42 C43 121.9(3) . . ?
C41 C42 C53 119.7(3) . . ?
C53 C42 C43 118.4(3) . . ?
C44 C43 C42 121.6(3) . . ?
C43 C44 C45 121.6(3) . . ?
C44 C45 C54 118.6(3) . . ?
C46 C45 C44 123.1(3) . . ?
C46 C45 C54 118.3(3) . . ?
C47 C46 C45 122.0(3) . . ?
C48 C47 C46 119.6(3) . . ?
C47 C48 C49 121.3(4) . . ?
C48 C49 C50 122.6(3) . . ?
C54 C49 C48 118.9(3) . . ?
C54 C49 C50 118.5(3) . . ?
C51 C50 C49 122.8(3) . . ?
C50 C51 C52 120.5(2) . . ?
C39 C52 C51 123.6(2) . . ?
C39 C52 C53 119.2(2) . . ?
C53 C52 C51 117.1(2) . . ?
C42 C53 C52 119.5(3) . . ?
C54 C53 C42 119.6(3) . . ?
C54 C53 C52 120.9(3) . . ?
C49 C54 C45 119.8(3) . . ?
C49 C54 C53 120.1(2) . . ?
C53 C54 C45 120.1(3) . . ?
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 C2 1.403(3) . ?
O1 C11 1.359(3) . ?
O2 C11 1.202(3) . ?
O3 C29 1.406(3) . ?
O3 C38 1.376(3) . ?
O4 C38 1.201(3) . ?
C1 C2 1.363(3) . ?
C1 C10 1.421(3) . ?
C1 C28 1.491(3) . ?
C2 C3 1.394(4) . ?
C3 C4 1.366(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.419(4) . ?
C5 C10 1.415(3) . ?
C6 C7 1.350(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.359(4) . ?
C9 C10 1.414(3) . ?
C11 C12 1.476(4) . ?
C12 C13 1.399(4) . ?
C12 C25 1.407(3) . ?
C13 C14 1.368(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.422(4) . ?
C15 C26 1.431(3) . ?
C16 C17 1.336(4) . ?
C17 C18 1.439(4) . ?
C18 C19 1.382(4) . ?
C18 C27 1.407(4) . ?
C19 C20 1.372(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.385(4) . ?
C22 C23 1.424(4) . ?
C22 C27 1.420(4) . ?
C23 C24 1.340(4) . ?
C24 C25 1.439(4) . ?
C25 C26 1.419(4) . ?
C26 C27 1.417(4) . ?
C28 C29 1.362(3) . ?
C28 C37 1.425(3) . ?
C29 C30 1.402(4) . ?
C30 C31 1.356(4) . ?
C31 C32 1.416(4) . ?
C32 C33 1.411(4) . ?
C32 C37 1.428(4) . ?
C33 C34 1.358(4) . ?
C34 C35 1.397(5) . ?
C35 C36 1.365(4) . ?
C36 C37 1.408(3) . ?
C38 C39 1.473(4) . ?
C39 C40 1.387(4) . ?
C39 C52 1.407(4) . ?
C40 C41 1.382(4) . ?
C41 C42 1.376(5) . ?
C42 C43 1.431(4) . ?
C42 C53 1.426(4) . ?
C43 C44 1.344(5) . ?
C44 C45 1.414(5) . ?
C45 C46 1.385(5) . ?
C45 C54 1.431(4) . ?
C46 C47 1.379(6) . ?
C47 C48 1.373(5) . ?
C48 C49 1.404(4) . ?
C49 C50 1.419(4) . ?
C49 C54 1.401(4) . ?
C50 C51 1.341(4) . ?
C51 C52 1.451(4) . ?
C52 C53 1.430(4) . ?
C53 C54 1.412(4) . ?
