#------------------------------------------------------------------------------
#$Date: 2021-12-07 06:03:24 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565094.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_1565094
loop_
_publ_author_name
'Enomoto, Riku'
'Hoshi, Megumi'
'Oyama, Hironaga'
'Agata, Hideki'
'Kurokawa, Shinichi'
'Kuma, Hitoshi'
'Uekusa, Hidehiro'
'Murakami, Yoichi'
_publ_section_title
;
 van der Waals solid solution crystals for highly efficient in-air photon
 upconversion under subsolar irradiance.
;
_journal_issue                   12
_journal_name_full               'Materials horizons'
_journal_page_first              3449
_journal_page_last               3456
_journal_paper_doi               10.1039/d1mh01542g
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C40 H26, 0.2(C2 H6 O)'
_chemical_formula_sum            'C40.4 H27.2 O0.2'
_chemical_formula_weight         515.82
_chemical_melting_point          526
_chemical_name_systematic
'9-(4-(naphthalen-1-yl)phenyl)-10-(naphthalen-2-yl)anthracene ethanol solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.531(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8241(3)
_cell_length_b                   7.5014(2)
_cell_length_c                   38.7559(8)
_cell_measurement_reflns_used    18516
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      76.420
_cell_measurement_theta_min      4.594
_cell_volume                     5437.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            18516
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.420
_diffrn_reflns_theta_min         4.594
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink and transparent'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             2170
_exptl_crystal_recrystallization_method
'Recrystallized in a mixture of toluene and ethanol (1:3 by volume),which contained small amount of PtOEP(CAS 31248-39-2), and thenannealed at 90 deg C for 4 days.'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0425
_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)+(0.0512P)²+1.6321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4318
_reflns_number_total             5403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh01542g2.cif
_cod_data_source_block           A03
_cod_depositor_comments
'Adding full bibliography for 1565093--1565096.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1565094
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
C11 C 0.78274(6) 0.27720(16) 0.65317(3) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.75152(6) 0.39275(16) 0.67568(3) 0.0249(3) Uani 1 1 d . . . . .
C13 C 0.76863(7) 0.38399(17) 0.71263(3) 0.0288(3) Uani 1 1 d . . . . .
H13 H 0.802494 0.298621 0.722298 0.035 Uiso 1 1 calc R U . . .
C14 C 0.73743(7) 0.49529(17) 0.73412(3) 0.0312(3) Uani 1 1 d . . . . .
H14 H 0.749422 0.485931 0.758532 0.037 Uiso 1 1 calc R U . . .
C15 C 0.68722(7) 0.62508(17) 0.72050(3) 0.0326(3) Uani 1 1 d . . . . .
H15 H 0.665612 0.702032 0.735749 0.039 Uiso 1 1 calc R U . . .
C16 C 0.67000(7) 0.63939(17) 0.68559(3) 0.0302(3) Uani 1 1 d . . . . .
H16 H 0.636860 0.728234 0.676735 0.036 Uiso 1 1 calc R U . . .
C17 C 0.70050(6) 0.52413(16) 0.66187(3) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.68158(6) 0.53660(15) 0.62578(3) 0.0237(3) Uani 1 1 d . . . . .
C19 C 0.71145(6) 0.41884(15) 0.60335(3) 0.0221(2) Uani 1 1 d . . . . .
C20 C 0.69143(6) 0.42322(16) 0.56654(3) 0.0249(3) Uani 1 1 d . . . . .
H20 H 0.657322 0.508400 0.557039 0.030 Uiso 1 1 calc R U . . .
C21 C 0.72033(6) 0.30786(17) 0.54502(3) 0.0270(3) Uani 1 1 d . . . . .
H21 H 0.705852 0.312383 0.520740 0.032 Uiso 1 1 calc R U . . .
C22 C 0.77192(7) 0.18073(17) 0.55848(3) 0.0295(3) Uani 1 1 d . . . . .
H22 H 0.792139 0.101494 0.543146 0.035 Uiso 1 1 calc R U . . .
C23 C 0.79267(6) 0.17156(17) 0.59324(3) 0.0275(3) Uani 1 1 d . . . . .
H23 H 0.827470 0.086006 0.601841 0.033 Uiso 1 1 calc R U . . .
C24 C 0.76309(6) 0.28816(15) 0.61707(3) 0.0226(3) Uani 1 1 d . . . . .
C25 C 0.62971(6) 0.67831(16) 0.61210(3) 0.0260(3) Uani 1 1 d . . . . .
C26 C 0.55646(7) 0.64782(19) 0.60814(3) 0.0320(3) Uani 1 1 d . . . . .
H26 H 0.538747 0.532167 0.612335 0.038 Uiso 1 1 calc R U . . .
C27 C 0.50886(7) 0.78457(19) 0.59812(4) 0.0354(3) Uani 1 1 d . . . . .
H27A H 0.459909 0.754981 0.592232 0.042 Uiso 0.5118(14) 1 calc R U P A 1
H27B H 0.458780 0.767447 0.597794 0.042 Uiso 0.4882(14) 1 calc R U P A -2
C1A C 0.83072(16) 0.1316(4) 0.66749(8) 0.0223(6) Uani 0.731(3) 1 d . U P B 1
C2A C 0.90254(11) 0.1624(3) 0.67599(5) 0.0281(4) Uani 0.731(3) 1 d . . P B 1
H2A H 0.921358 0.277226 0.672127 0.034 Uiso 0.731(3) 1 calc R U P B 1
C3A C 0.94927(16) 0.0262(4) 0.69041(8) 0.0305(7) Uani 0.731(3) 1 d . . P B 1
C4A C 1.02375(12) 0.0563(3) 0.69840(6) 0.0467(6) Uani 0.731(3) 1 d . . P B 1
H4A H 1.042848 0.171322 0.694973 0.056 Uiso 0.731(3) 1 calc R U P B 1
C5A C 1.06808(16) -0.0776(5) 0.71089(8) 0.0543(8) Uani 0.731(3) 1 d . . P B 1
H5A H 1.118068 -0.056118 0.715015 0.065 Uiso 0.731(3) 1 calc R U P B 1
C6A C 1.0416(4) -0.2452(9) 0.7177(2) 0.0445(12) Uani 0.731(3) 1 d . U P B 1
H6A H 1.073040 -0.335657 0.727485 0.053 Uiso 0.731(3) 1 calc R U P B 1
C7A C 0.96933(16) -0.2798(4) 0.71031(7) 0.0399(6) Uani 0.731(3) 1 d . . P B 1
H7A H 0.951574 -0.395454 0.714486 0.048 Uiso 0.731(3) 1 calc R U P B 1
C8A C 0.9211(3) -0.1446(6) 0.69647(13) 0.0289(9) Uani 0.731(3) 1 d . . P B 1
C9A C 0.84745(9) -0.1735(2) 0.68782(5) 0.0309(5) Uani 0.731(3) 1 d . . P B 1
H9A H 0.827780 -0.287485 0.691650 0.037 Uiso 0.731(3) 1 calc R U P B 1
C10A C 0.80376(12) -0.0400(2) 0.67398(5) 0.0283(4) Uani 0.731(3) 1 d . . P B 1
H10A H 0.754104 -0.062863 0.668580 0.034 Uiso 0.731(3) 1 calc R U P B 1
C1B C 0.8513(4) 0.1737(12) 0.6693(3) 0.0222(18) Uani 0.269(3) 1 d . U P B 2
C2B C 0.8463(3) 0.0009(7) 0.67674(12) 0.0260(12) Uani 0.269(3) 1 d . . P B 2
H2B H 0.801822 -0.059016 0.672157 0.031 Uiso 0.269(3) 1 calc R U P B 2
C3B C 0.9082(9) -0.0937(19) 0.6917(4) 0.032(3) Uani 0.269(3) 1 d . . P B 2
C4B C 0.9038(3) -0.2789(9) 0.69961(14) 0.0404(15) Uani 0.269(3) 1 d . . P B 2
H4B H 0.859436 -0.339647 0.695163 0.049 Uiso 0.269(3) 1 calc R U P B 2
C5B C 0.9629(6) -0.3683(12) 0.7135(3) 0.057(2) Uani 0.269(3) 1 d . . P B 2
H5B H 0.958642 -0.488467 0.720680 0.069 Uiso 0.269(3) 1 calc R U P B 2
C6B C 1.0274(12) -0.289(3) 0.7172(7) 0.055(5) Uani 0.269(3) 1 d . U P B 2
H6B H 1.068969 -0.359865 0.723019 0.066 Uiso 0.269(3) 1 calc R U P B 2
C7B C 1.0347(4) -0.1040(15) 0.7127(2) 0.050(2) Uani 0.269(3) 1 d . U P B 2
H7B H 1.079418 -0.047424 0.719160 0.060 Uiso 0.269(3) 1 calc R U P B 2
C8B C 0.9739(4) -0.0010(13) 0.6981(2) 0.035(2) Uani 0.269(3) 1 d . U P B 2
C9B C 0.9762(3) 0.1782(8) 0.69046(15) 0.0421(15) Uani 0.269(3) 1 d . . P B 2
H9B H 1.019875 0.241084 0.695644 0.051 Uiso 0.269(3) 1 calc R U P B 2
C10B C 0.9179(3) 0.2670(9) 0.67580(15) 0.0375(14) Uani 0.269(3) 1 d . . P B 2
H10B H 0.921125 0.389462 0.669913 0.045 Uiso 0.269(3) 1 calc R U P B 2
C28A C 0.5273(4) 0.9492(13) 0.59637(16) 0.0233(12) Uani 0.5118(14) 1 d . . P A 1
C29A C 0.5998(3) 0.9837(7) 0.60121(10) 0.0286(9) Uani 0.5118(14) 1 d . . P A 1
H29A H 0.616224 1.102062 0.598511 0.034 Uiso 0.5118(14) 1 calc R U P A 1
C30A C 0.6493(4) 0.8488(13) 0.60996(15) 0.0298(13) Uani 0.5118(14) 1 d . . P A 1
H30A H 0.698507 0.878807 0.614553 0.036 Uiso 0.5118(14) 1 calc R U P A 1
C31A C 0.4727(2) 1.0932(6) 0.58907(10) 0.0228(8) Uani 0.5118(14) 1 d . . P A 1
C32A C 0.46449(16) 1.2117(4) 0.61462(8) 0.0273(6) Uani 0.5118(14) 1 d . . P A 1
H32 H 0.493685 1.201968 0.636203 0.033 Uiso 0.5118(14) 1 calc R U P A 1
C33A C 0.41346(17) 1.3491(4) 0.60978(9) 0.0301(7) Uani 0.5118(14) 1 d . . P A 1
H33 H 0.407217 1.428307 0.628321 0.036 Uiso 0.5118(14) 1 calc R U P A 1
C34A C 0.37301(19) 1.3689(5) 0.57859(11) 0.0306(7) Uani 0.5118(14) 1 d . . P A 1
H34 H 0.339347 1.463476 0.575342 0.037 Uiso 0.5118(14) 1 calc R U P A 1
C35A C 0.38073(12) 1.2499(3) 0.55105(6) 0.0266(5) Uani 0.5118(14) 1 d . . P A 1
C36A C 0.34080(13) 1.2701(4) 0.51805(7) 0.0319(6) Uani 0.5118(14) 1 d . . P A 1
H36 H 0.307695 1.365714 0.514446 0.038 Uiso 0.5118(14) 1 calc R U P A 1
C37A C 0.34846(18) 1.1570(5) 0.49146(9) 0.0331(8) Uani 0.5118(14) 1 d . . P A 1
H37A H 0.321244 1.174011 0.469527 0.040 Uiso 0.5118(14) 1 calc R U P A 1
C38A C 0.39731(12) 1.0134(4) 0.49660(6) 0.0297(6) Uani 0.5118(14) 1 d . . P A 1
H38 H 0.402427 0.933265 0.478060 0.036 Uiso 0.5118(14) 1 calc R U P A 1
C39A C 0.43725(12) 0.9889(3) 0.52804(6) 0.0266(5) Uani 0.5118(14) 1 d . . P A 1
H39 H 0.469847 0.892009 0.531061 0.032 Uiso 0.5118(14) 1 calc R U P A 1
C40A C 0.43055(12) 1.1068(3) 0.55622(6) 0.0233(5) Uani 0.5118(14) 1 d . . P A 1
C28B C 0.5383(5) 0.9599(13) 0.58784(17) 0.0222(12) Uani 0.4882(14) 1 d . . P A
-2
C29B C 0.6120(3) 0.9830(7) 0.58936(11) 0.0269(9) Uani 0.4882(14) 1 d . . P A -2
H29B H 0.630768 1.094175 0.582947 0.032 Uiso 0.4882(14) 1 calc R U P A -2
C30B C 0.6580(4) 0.8446(12) 0.60018(15) 0.0241(11) Uani 0.4882(14) 1 d . . P A
-2
H30B H 0.708099 0.858477 0.599800 0.029 Uiso 0.4882(14) 1 calc R U P A -2
C31B C 0.4894(2) 1.1154(6) 0.57934(11) 0.0218(8) Uani 0.4882(14) 1 d . . P A -2
C32B C 0.44052(16) 1.1589(4) 0.60218(9) 0.0266(6) Uani 0.4882(14) 1 d . . P A -2
H32B H 0.439052 1.088922 0.622519 0.032 Uiso 0.4882(14) 1 calc R U P A -2
C33B C 0.39242(19) 1.3051(5) 0.59610(11) 0.0294(7) Uani 0.4882(14) 1 d . . P A
-2
H33B H 0.358895 1.330352 0.612007 0.035 Uiso 0.4882(14) 1 calc R U P A -2
C34B C 0.39477(19) 1.4085(5) 0.56736(10) 0.0320(7) Uani 0.4882(14) 1 d . . P A
-2
H34B H 0.362913 1.506566 0.563501 0.038 Uiso 0.4882(14) 1 calc R U P A -2
C35B C 0.44356(13) 1.3727(3) 0.54327(7) 0.0290(6) Uani 0.4882(14) 1 d . . P A -2
C36B C 0.44651(15) 1.4802(4) 0.51350(8) 0.0369(7) Uani 0.4882(14) 1 d . . P A -2
H36B H 0.415894 1.580827 0.510066 0.044 Uiso 0.4882(14) 1 calc R U P A -2
C37B C 0.49210(15) 1.4430(4) 0.48967(7) 0.0380(7) Uani 0.4882(14) 1 d . . P A -2
H37B H 0.493605 1.518003 0.470022 0.046 Uiso 0.4882(14) 1 calc R U P A -2
C38B C 0.53691(14) 1.2934(4) 0.49420(7) 0.0347(6) Uani 0.4882(14) 1 d . . P A -2
H38B H 0.567832 1.266069 0.477199 0.042 Uiso 0.4882(14) 1 calc R U P A -2
C39B C 0.53669(14) 1.1860(4) 0.52287(6) 0.0286(6) Uani 0.4882(14) 1 d . . P A -2
H39B H 0.567571 1.085601 0.525461 0.034 Uiso 0.4882(14) 1 calc R U P A -2
C40B C 0.49101(12) 1.2229(3) 0.54866(6) 0.0235(5) Uani 0.4882(14) 1 d . . P A -2
O50 O 0.1720(5) 1.1003(10) 0.50081(18) 0.0435(17) Uani 0.198(2) 1 d . U P C -2
H50 H 0.179995 1.029563 0.484898 0.065 Uiso 0.198(2) 1 calc R U P C -2
C51 C 0.2329(6) 1.2204(15) 0.5083(3) 0.044(3) Uani 0.198(2) 1 d . U P C -2
H51A H 0.216926 1.344142 0.502958 0.053 Uiso 0.198(2) 1 calc R U P C -2
H51B H 0.249891 1.214245 0.533365 0.053 Uiso 0.198(2) 1 calc R U P C -2
C52 C 0.2924(6) 1.1791(16) 0.4885(3) 0.040(3) Uani 0.198(2) 1 d . U P C -2
H52A H 0.308258 1.056314 0.493405 0.059 Uiso 0.198(2) 1 calc R U P C -2
H52B H 0.332092 1.261187 0.495303 0.059 Uiso 0.198(2) 1 calc R U P C -2
H52C H 0.276910 1.192177 0.463661 0.059 Uiso 0.198(2) 1 calc R U P C -2
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'
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
C12 C11 C24 119.97(11) . . ?
C12 C11 C1A 120.10(16) . . ?
C24 C11 C1A 119.64(15) . . ?
C12 C11 C1B 116.2(4) . . ?
C24 C11 C1B 122.2(4) . . ?
C11 C12 C13 121.98(11) . . ?
C11 C12 C17 120.08(11) . . ?
C13 C12 C17 117.93(11) . . ?
C14 C13 C12 121.37(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.70(12) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.91(12) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.65(12) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 121.64(11) . . ?
C18 C17 C12 119.93(11) . . ?
C16 C17 C12 118.43(11) . . ?
C19 C18 C17 120.06(10) . . ?
C19 C18 C25 121.27(10) . . ?
C17 C18 C25 118.67(10) . . ?
C18 C19 C20 121.61(10) . . ?
C18 C19 C24 120.13(10) . . ?
C20 C19 C24 118.25(10) . . ?
C21 C20 C19 121.22(11) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.55(11) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.37(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.30(11) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C11 C24 C23 121.90(10) . . ?
C11 C24 C19 119.80(10) . . ?
C23 C24 C19 118.30(10) . . ?
C30A C25 C26 115.4(4) . . ?
C26 C25 C30B 120.1(3) . . ?
C30A C25 C18 121.8(4) . . ?
C26 C25 C18 121.40(11) . . ?
C30B C25 C18 118.3(3) . . ?
C27 C26 C25 120.69(13) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28A C27 C26 123.7(4) . . ?
C26 C27 C28B 118.4(4) . . ?
C28A C27 H27A 118.2 . . ?
C26 C27 H27A 118.2 . . ?
C26 C27 H27B 120.8 . . ?
C28B C27 H27B 120.8 . . ?
C2A C1A C10A 118.2(3) . . ?
C2A C1A C11 120.4(2) . . ?
C10A C1A C11 121.3(2) . . ?
C1A C2A C3A 121.5(3) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A H2A 119.3 . . ?
C8A C3A C4A 119.1(3) . . ?
C8A C3A C2A 119.3(3) . . ?
C4A C3A C2A 121.6(3) . . ?
C5A C4A C3A 120.8(3) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 121.2(4) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C7A C6A C5A 119.7(5) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C6A C7A C8A 120.9(4) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A H7A 119.5 . . ?
C9A C8A C3A 118.5(3) . . ?
C9A C8A C7A 123.3(4) . . ?
C3A C8A C7A 118.2(4) . . ?
C10A C9A C8A 120.9(2) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C1A 121.6(2) . . ?
C9A C10A H10A 119.2 . . ?
C1A C10A H10A 119.2 . . ?
C2B C1B C10B 121.2(7) . . ?
C2B C1B C11 119.4(5) . . ?
C10B C1B C11 119.4(6) . . ?
C1B C2B C3B 119.8(9) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C8B C3B C4B 120.8(9) . . ?
C8B C3B C2B 118.8(11) . . ?
C4B C3B C2B 120.4(13) . . ?
C5B C4B C3B 120.1(9) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 121.0(13) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C7B 121.4(18) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B H6B 119.3 . . ?
C6B C7B C8B 119.5(12) . . ?
C6B C7B H7B 120.2 . . ?
C8B C7B H7B 120.2 . . ?
C9B C8B C3B 119.3(8) . . ?
C9B C8B C7B 124.4(8) . . ?
C3B C8B C7B 116.4(9) . . ?
C10B C9B C8B 121.9(6) . . ?
C10B C9B H9B 119.1 . . ?
C8B C9B H9B 119.1 . . ?
C9B C10B C1B 119.0(6) . . ?
C9B C10B H10B 120.5 . . ?
C1B C10B H10B 120.5 . . ?
C27 C28A C29A 116.2(7) . . ?
C27 C28A C31A 121.2(6) . . ?
C29A C28A C31A 122.6(7) . . ?
C28A C29A C30A 121.4(7) . . ?
C28A C29A H29A 119.3 . . ?
C30A C29A H29A 119.3 . . ?
C25 C30A C29A 121.9(6) . . ?
C25 C30A H30A 119.0 . . ?
C29A C30A H30A 119.0 . . ?
C32A C31A C40A 120.6(4) . . ?
C32A C31A C28A 118.0(4) . . ?
C40A C31A C28A 121.4(4) . . ?
C31A C32A C33A 121.1(3) . . ?
C31A C32A H32 119.4 . . ?
C33A C32A H32 119.4 . . ?
C34A C33A C32A 120.2(3) . . ?
C34A C33A H33 119.9 . . ?
C32A C33A H33 119.9 . . ?
C33A C34A C35A 120.5(3) . . ?
C33A C34A H34 119.8 . . ?
C35A C34A H34 119.8 . . ?
C34A C35A C36A 121.7(3) . . ?
C34A C35A C40A 119.5(2) . . ?
C36A C35A C40A 118.8(2) . . ?
C37A C36A C35A 121.9(3) . . ?
C37A C36A H36 119.1 . . ?
C35A C36A H36 119.1 . . ?
C36A C37A C38A 119.6(3) . . ?
C36A C37A H37A 120.2 . . ?
C38A C37A H37A 120.2 . . ?
C39A C38A C37A 120.6(3) . . ?
C39A C38A H38 119.7 . . ?
C37A C38A H38 119.7 . . ?
C38A C39A C40A 120.8(2) . . ?
C38A C39A H39 119.6 . . ?
C40A C39A H39 119.6 . . ?
C39A C40A C35A 118.4(2) . . ?
C39A C40A C31A 123.6(3) . . ?
C35A C40A C31A 118.0(3) . . ?
C29B C28B C27 119.7(7) . . ?
C29B C28B C31B 119.8(7) . . ?
C27 C28B C31B 120.3(6) . . ?
C30B C29B C28B 120.3(6) . . ?
C30B C29B H29B 119.8 . . ?
C28B C29B H29B 119.8 . . ?
C29B C30B C25 120.0(6) . . ?
C29B C30B H30B 120.0 . . ?
C25 C30B H30B 120.0 . . ?
C32B C31B C40B 118.3(4) . . ?
C32B C31B C28B 118.6(4) . . ?
C40B C31B C28B 123.1(4) . . ?
C31B C32B C33B 122.1(3) . . ?
C31B C32B H32B 119.0 . . ?
C33B C32B H32B 119.0 . . ?
C34B C33B C32B 119.6(3) . . ?
C34B C33B H33B 120.2 . . ?
C32B C33B H33B 120.2 . . ?
C33B C34B C35B 121.2(3) . . ?
C33B C34B H34B 119.4 . . ?
C35B C34B H34B 119.4 . . ?
C34B C35B C36B 121.4(3) . . ?
C34B C35B C40B 119.6(3) . . ?
C36B C35B C40B 118.9(3) . . ?
C37B C36B C35B 121.6(3) . . ?
C37B C36B H36B 119.2 . . ?
C35B C36B H36B 119.2 . . ?
C36B C37B C38B 119.8(3) . . ?
C36B C37B H37B 120.1 . . ?
C38B C37B H37B 120.1 . . ?
C39B C38B C37B 120.9(3) . . ?
C39B C38B H38B 119.5 . . ?
C37B C38B H38B 119.5 . . ?
C38B C39B C40B 120.9(2) . . ?
C38B C39B H39B 119.5 . . ?
C40B C39B H39B 119.5 . . ?
C39B C40B C35B 117.8(2) . . ?
C39B C40B C31B 123.0(3) . . ?
C35B C40B C31B 119.2(3) . . ?
C51 O50 H50 109.5 . . ?
C52 C51 O50 113.4(10) . . ?
C52 C51 H51A 108.9 . . ?
O50 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
O50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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
C11 C12 1.4051(17) . ?
C11 C24 1.4081(16) . ?
C11 C1A 1.484(3) . ?
C11 C1B 1.573(9) . ?
C12 C13 1.4332(16) . ?
C12 C17 1.4363(17) . ?
C13 C14 1.3591(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4165(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3592(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.4290(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.4068(16) . ?
C18 C19 1.4011(16) . ?
C18 C25 1.4989(16) . ?
C19 C20 1.4338(16) . ?
C19 C24 1.4392(16) . ?
C20 C21 1.3579(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.4175(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3612(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.4301(17) . ?
C23 H23 0.9500 . ?
C25 C30A 1.336(10) . ?
C25 C26 1.3889(17) . ?
C25 C30B 1.452(9) . ?
C26 C27 1.3881(18) . ?
C26 H26 0.9500 . ?
C27 C28A 1.287(10) . ?
C27 C28B 1.499(9) . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C1A C2A 1.374(3) . ?
C1A C10A 1.417(3) . ?
C2A C3A 1.420(4) . ?
C2A H2A 0.9500 . ?
C3A C8A 1.417(7) . ?
C3A C4A 1.419(3) . ?
C4A C5A 1.359(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.383(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.425(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.406(6) . ?
C9A C10A 1.366(3) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C1B C2B 1.334(10) . ?
C1B C10B 1.433(8) . ?
C2B C3B 1.429(12) . ?
C2B H2B 0.9500 . ?
C3B C8B 1.42(2) . ?
C3B C4B 1.427(12) . ?
C4B C5B 1.356(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.34(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.41(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.443(11) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.378(11) . ?
C9B C10B 1.351(8) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C28A C29A 1.380(10) . ?
C28A C31A 1.496(11) . ?
C29A C30A 1.391(10) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.353(5) . ?
C31A C40A 1.425(5) . ?
C32A C33A 1.407(4) . ?
C32A H32 0.9500 . ?
C33A C34A 1.361(5) . ?
C33A H33 0.9500 . ?
C34A C35A 1.412(4) . ?
C34A H34 0.9500 . ?
C35A C36A 1.416(3) . ?
C35A C40A 1.425(3) . ?
C36A C37A 1.355(5) . ?
C36A H36 0.9500 . ?
C37A C38A 1.416(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.370(3) . ?
C38A H38 0.9500 . ?
C39A C40A 1.422(3) . ?
C39A H39 0.9500 . ?
C28B C29B 1.391(10) . ?
C28B C31B 1.500(11) . ?
C29B C30B 1.387(10) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.386(4) . ?
C31B C40B 1.440(5) . ?
C32B C33B 1.425(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.362(5) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.408(5) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.414(4) . ?
C35B C40B 1.436(3) . ?
C36B C37B 1.359(4) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.403(4) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.373(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.418(4) . ?
C39B H39B 0.9500 . ?
O50 C51 1.461(13) . ?
O50 H50 0.8400 . ?
C51 C52 1.459(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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
C24 C11 C12 C13 178.60(11) . . . . ?
C1A C11 C12 C13 4.9(2) . . . . ?
C1B C11 C12 C13 -15.7(4) . . . . ?
C24 C11 C12 C17 -1.08(17) . . . . ?
C1A C11 C12 C17 -174.83(16) . . . . ?
C1B C11 C12 C17 164.7(3) . . . . ?
C11 C12 C13 C14 -179.26(12) . . . . ?
C17 C12 C13 C14 0.43(18) . . . . ?
C12 C13 C14 C15 -0.57(19) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C14 C15 C16 C17 1.0(2) . . . . ?
C15 C16 C17 C18 178.69(12) . . . . ?
C15 C16 C17 C12 -1.14(19) . . . . ?
C11 C12 C17 C18 0.25(17) . . . . ?
C13 C12 C17 C18 -179.44(11) . . . . ?
C11 C12 C17 C16 -179.91(11) . . . . ?
C13 C12 C17 C16 0.40(17) . . . . ?
C16 C17 C18 C19 -178.65(11) . . . . ?
C12 C17 C18 C19 1.19(17) . . . . ?
C16 C17 C18 C25 1.81(17) . . . . ?
C12 C17 C18 C25 -178.35(11) . . . . ?
C17 C18 C19 C20 177.63(11) . . . . ?
C25 C18 C19 C20 -2.84(17) . . . . ?
C17 C18 C19 C24 -1.78(17) . . . . ?
C25 C18 C19 C24 177.75(10) . . . . ?
C18 C19 C20 C21 -179.59(11) . . . . ?
C24 C19 C20 C21 -0.17(17) . . . . ?
C19 C20 C21 C22 -0.70(18) . . . . ?
C20 C21 C22 C23 0.64(19) . . . . ?
C21 C22 C23 C24 0.31(19) . . . . ?
C12 C11 C24 C23 -179.04(11) . . . . ?
C1A C11 C24 C23 -5.3(2) . . . . ?
C1B C11 C24 C23 16.1(4) . . . . ?
C12 C11 C24 C19 0.49(17) . . . . ?
C1A C11 C24 C19 174.27(16) . . . . ?
C1B C11 C24 C19 -164.4(3) . . . . ?
C22 C23 C24 C11 178.39(12) . . . . ?
C22 C23 C24 C19 -1.15(17) . . . . ?
C18 C19 C24 C11 0.94(17) . . . . ?
C20 C19 C24 C11 -178.49(10) . . . . ?
C18 C19 C24 C23 -179.50(11) . . . . ?
C20 C19 C24 C23 1.06(16) . . . . ?
C19 C18 C25 C30A -102.6(3) . . . . ?
C17 C18 C25 C30A 77.0(3) . . . . ?
C19 C18 C25 C26 91.62(15) . . . . ?
C17 C18 C25 C26 -88.85(15) . . . . ?
C19 C18 C25 C30B -83.2(3) . . . . ?
C17 C18 C25 C30B 96.4(3) . . . . ?
C30A C25 C26 C27 8.1(3) . . . . ?
C30B C25 C26 C27 -10.5(3) . . . . ?
C18 C25 C26 C27 174.77(12) . . . . ?
C25 C26 C27 C28A -9.5(4) . . . . ?
C25 C26 C27 C28B 6.8(4) . . . . ?
C12 C11 C1A C2A -87.2(3) . . . . ?
C24 C11 C1A C2A 99.0(3) . . . . ?
C12 C11 C1A C10A 90.5(3) . . . . ?
C24 C11 C1A C10A -83.3(3) . . . . ?
C10A C1A C2A C3A 0.9(4) . . . . ?
C11 C1A C2A C3A 178.7(2) . . . . ?
C1A C2A C3A C8A -0.6(4) . . . . ?
C1A C2A C3A C4A 178.4(3) . . . . ?
C8A C3A C4A C5A 1.6(5) . . . . ?
C2A C3A C4A C5A -177.4(3) . . . . ?
C3A C4A C5A C6A -3.0(6) . . . . ?
C4A C5A C6A C7A 3.0(9) . . . . ?
C5A C6A C7A C8A -1.5(9) . . . . ?
C4A C3A C8A C9A -178.8(3) . . . . ?
C2A C3A C8A C9A 0.2(6) . . . . ?
C4A C3A C8A C7A -0.3(6) . . . . ?
C2A C3A C8A C7A 178.8(3) . . . . ?
C6A C7A C8A C9A 178.7(5) . . . . ?
C6A C7A C8A C3A 0.2(7) . . . . ?
C3A C8A C9A C10A -0.2(5) . . . . ?
C7A C8A C9A C10A -178.7(3) . . . . ?
C8A C9A C10A C1A 0.6(4) . . . . ?
C2A C1A C10A C9A -0.9(4) . . . . ?
C11 C1A C10A C9A -178.7(2) . . . . ?
C12 C11 C1B C2B 105.1(7) . . . . ?
C24 C11 C1B C2B -89.5(8) . . . . ?
C12 C11 C1B C10B -74.6(8) . . . . ?
C24 C11 C1B C10B 90.8(7) . . . . ?
C10B C1B C2B C3B 0.3(13) . . . . ?
C11 C1B C2B C3B -179.4(8) . . . . ?
C1B C2B C3B C8B -0.2(15) . . . . ?
C1B C2B C3B C4B -179.6(9) . . . . ?
C8B C3B C4B C5B 0.1(16) . . . . ?
C2B C3B C4B C5B 179.4(9) . . . . ?
C3B C4B C5B C6B -5.8(19) . . . . ?
C4B C5B C6B C7B 11(3) . . . . ?
C5B C6B C7B C8B -11(3) . . . . ?
C4B C3B C8B C9B -179.4(9) . . . . ?
C2B C3B C8B C9B 1.3(16) . . . . ?
C4B C3B C8B C7B 0.3(16) . . . . ?
C2B C3B C8B C7B -179.0(9) . . . . ?
C6B C7B C8B C9B -175.6(15) . . . . ?
C6B C7B C8B C3B 4.7(18) . . . . ?
C3B C8B C9B C10B -2.5(13) . . . . ?
C7B C8B C9B C10B 177.9(7) . . . . ?
C8B C9B C10B C1B 2.5(10) . . . . ?
C2B C1B C10B C9B -1.3(12) . . . . ?
C11 C1B C10B C9B 178.3(6) . . . . ?
C26 C27 C28A C29A 7.2(6) . . . . ?
C26 C27 C28A C31A -173.4(3) . . . . ?
C27 C28A C29A C30A -4.5(7) . . . . ?
C31A C28A C29A C30A 176.2(4) . . . . ?
C26 C25 C30A C29A -5.6(5) . . . . ?
C18 C25 C30A C29A -172.3(3) . . . . ?
C28A C29A C30A C25 4.0(7) . . . . ?
C27 C28A C31A C32A 113.0(6) . . . . ?
C29A C28A C31A C32A -67.7(6) . . . . ?
C27 C28A C31A C40A -67.4(5) . . . . ?
C29A C28A C31A C40A 111.9(6) . . . . ?
C40A C31A C32A C33A 1.2(5) . . . . ?
C28A C31A C32A C33A -179.1(4) . . . . ?
C31A C32A C33A C34A -2.4(5) . . . . ?
C32A C33A C34A C35A 1.3(5) . . . . ?
C33A C34A C35A C36A -178.2(3) . . . . ?
C33A C34A C35A C40A 0.9(5) . . . . ?
C34A C35A C36A C37A 179.5(3) . . . . ?
C40A C35A C36A C37A 0.3(4) . . . . ?
C35A C36A C37A C38A 0.4(5) . . . . ?
C36A C37A C38A C39A -0.6(5) . . . . ?
C37A C38A C39A C40A 0.1(4) . . . . ?
C38A C39A C40A C35A 0.6(3) . . . . ?
C38A C39A C40A C31A -177.2(3) . . . . ?
C34A C35A C40A C39A -180.0(3) . . . . ?
C36A C35A C40A C39A -0.8(3) . . . . ?
C34A C35A C40A C31A -2.0(4) . . . . ?
C36A C35A C40A C31A 177.1(3) . . . . ?
C32A C31A C40A C39A 178.8(3) . . . . ?
C28A C31A C40A C39A -0.8(6) . . . . ?
C32A C31A C40A C35A 1.0(5) . . . . ?
C28A C31A C40A C35A -178.7(4) . . . . ?
C26 C27 C28B C29B -1.6(7) . . . . ?
C26 C27 C28B C31B -175.5(4) . . . . ?
C27 C28B C29B C30B 0.3(8) . . . . ?
C31B C28B C29B C30B 174.3(5) . . . . ?
C28B C29B C30B C25 -3.9(8) . . . . ?
C26 C25 C30B C29B 9.1(6) . . . . ?
C18 C25 C30B C29B -176.0(4) . . . . ?
C29B C28B C31B C32B -124.9(5) . . . . ?
C27 C28B C31B C32B 49.0(8) . . . . ?
C29B C28B C31B C40B 54.6(8) . . . . ?
C27 C28B C31B C40B -131.4(4) . . . . ?
C40B C31B C32B C33B 0.1(6) . . . . ?
C28B C31B C32B C33B 179.7(5) . . . . ?
C31B C32B C33B C34B -1.2(6) . . . . ?
C32B C33B C34B C35B 0.6(6) . . . . ?
C33B C34B C35B C36B -179.6(3) . . . . ?
C33B C34B C35B C40B 1.0(5) . . . . ?
C34B C35B C36B C37B -178.1(3) . . . . ?
C40B C35B C36B C37B 1.3(4) . . . . ?
C35B C36B C37B C38B 0.8(4) . . . . ?
C36B C37B C38B C39B -1.6(4) . . . . ?
C37B C38B C39B C40B 0.2(4) . . . . ?
C38B C39B C40B C35B 1.9(4) . . . . ?
C38B C39B C40B C31B -179.3(3) . . . . ?
C34B C35B C40B C39B 176.8(3) . . . . ?
C36B C35B C40B C39B -2.6(3) . . . . ?
C34B C35B C40B C31B -2.1(4) . . . . ?
C36B C35B C40B C31B 178.6(3) . . . . ?
C32B C31B C40B C39B -177.3(3) . . . . ?
C28B C31B C40B C39B 3.2(7) . . . . ?
C32B C31B C40B C35B 1.5(5) . . . . ?
C28B C31B C40B C35B -178.0(5) . . . . ?
