#------------------------------------------------------------------------------
#$Date: 2019-12-26 20:29:42 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/68/1556807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1556807
loop_
_publ_author_name
'Hathwar, Venkatesha R.'
'Sist, Mattia'
'Jørgensen, Mads R V'
'Mamakhel, Aref H.'
'Wang, Xiaoping'
'Hoffmann, Christina M.'
'Sugimoto, Kunihisa'
'Overgaard, Jacob'
'Iversen, Bo Brummerstedt'
_publ_section_title
;
 Quantitative analysis of intermolecular interactions in orthorhombic
 rubrene.
;
_journal_issue                   'Pt 5'
_journal_name_full               IUCrJ
_journal_page_first              563
_journal_page_last               574
_journal_paper_doi               10.1107/S2052252515012130
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C42 H28'
_chemical_formula_sum            'C42 H28'
_chemical_formula_weight         532.64
_chemical_name_common            Rubrene
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '18-Feb-02 T10:24:17-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8106(3)
_cell_length_b                   7.16020(10)
_cell_length_c                   14.2029(1)
_cell_measurement_temperature    100(2)
_cell_volume                     2726.52(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_collection
' CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3590
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Xcalibur, Eos, SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            83536
_diffrn_reflns_theta_full        51.42
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
A face indexed analytical absorption correction 
was performed.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       Block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.502
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                6070
_reflns_number_total             7704
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            lc5064.cif
_cod_data_source_block           rubrene_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               1556807
_publcif_datablock.id            {b25aac26-eb3a-434a-b5ea-392486aeb4bf}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,+Z
3 +X,1/2-Y,1/2+Z
4 -X,1/2-Y,1/2+Z
5 -X,-Y,-Z
6 +X,-Y,-Z
7 -X,1/2+Y,1/2-Z
8 +X,1/2+Y,1/2-Z
9 1/2+X,1/2+Y,+Z
10 1/2-X,1/2-Y,-Z
11 1/2-X,1/2+Y,+Z
12 1/2+X,1/2-Y,-Z
13 1/2+X,-Y,1/2+Z
14 1/2-X,+Y,1/2-Z
15 1/2-X,-Y,1/2+Z
16 1/2+X,+Y,1/2-Z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
C(1) C(2) Z C(1) DUM0 Y
C(2) C(3) Z C(2) C(1) Y
C(3) C(2) Z C(3) C(4) Y
C(4) H(4) Z C(4) C(5) Y
C(5) H(5) Z C(5) C(4) Y
C(6) C(11) Z C(6) C(7) Y
C(7) H(7) Z C(7) C(8) Y
C(8) H(8) Z C(8) C(7) Y
C(9) H(9) Z C(9) C(8) Y
C(10) H(10) Z C(10) C(11) Y
C(11) H(11) Z C(11) C(10) Y
H(4) C(4) Z H(4) C(5) Y
H(5) C(5) Z H(5) C(4) Y
H(7) C(7) Z H(7) C(6) Y
H(8) C(8) Z H(8) C(7) Y
H(9) C(9) Z H(9) C(8) Y
H(10) C(10) Z H(10) C(11) Y
H(11) C(11) Z H(11) C(10) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
C(1) 2.04(3) 0 0 0 0.03(2) 0.074(16) 0 0 -0.111(11) -0.008(17) 0.147(16) 0 0
0.120(14) -0.055(17) 0 0 0.00(2) 0 0 0.01(2) -0.007(15) 0 0 0.030(16)
-0.008(18) 0.961(3) 0.847(11) 0.84689 0.84689 0.84689 0.84689 2 3.1762 2 3.1762
2 3.1762 3 3.1762 4 3.1762
C(2) 4.04(4) 0 -0.005(15) 0.011(18) 0.063(18) 0.114(14) -0.019(12) -0.014(13)
-0.169(13) 0.015(12) 0.32(2) -0.013(14) 0.007(14) 0.236(16) 0.035(15)
-0.015(13) 0.042(13) 0.00(2) 0.016(17) -0.04(2) -0.033(18) 0.01(2) 0.007(17)
-0.029(18) 0.034(16) -0.018(16) 0.961(3) 0.847(11) 0.84689 0.84689 0.84689
0.84689 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 4.03(4) 0 -0.007(15) -0.017(15) 0.016(17) 0.142(14) 0.024(12) -0.001(13)
-0.206(14) -0.027(11) 0.31(2) -0.006(13) -0.005(13) 0.253(16) 0.005(13)
-0.015(12) -0.015(11) -0.010(19) 0.028(15) -0.024(18) -0.026(17) 0.008(17)
0.022(16) -0.045(16) 0.077(14) 0.047(13) 0.961(3) 0.847(11) 0.84689 0.84689
0.84689 0.84689 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(4) 4.27(6) 0 0.016(15) 0.04(2) 0.00(2) 0.154(16) -0.024(11) -0.030(14)
-0.212(15) -0.006(14) 0.39(2) 0.018(13) 0.024(14) 0.273(17) 0.007(15)
-0.020(15) -0.024(15) 0.09(2) -0.014(14) -0.003(19) -0.037(17) -0.006(18)
-0.006(17) 0.011(17) 0.032(18) 0.014(18) 0.958(3) 0.836(8) 0.835758 0.835758
0.835758 0.835758 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 3.97(5) 0 0.031(15) 0.008(16) -0.06(2) 0.084(16) 0.026(11) 0.003(13)
-0.232(14) -0.015(12) 0.312(18) 0.009(13) -0.024(13) 0.212(15) -0.032(13)
-0.004(13) 0.030(14) -0.012(19) -0.006(14) -0.011(16) -0.008(16) -0.001(16)
-0.023(15) -0.054(16) 0.053(15) 0.002(15) 0.958(3) 0.836(8) 0.835758 0.835758
0.835758 0.835758 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(6) 4.05(5) 0 0.018(16) 0.01(2) 0.04(2) 0.085(15) -0.050(13) 0.001(14)
-0.185(13) -0.001(12) 0.31(2) -0.003(15) -0.030(17) 0.215(17) 0.039(14)
-0.015(13) -0.015(14) 0.05(2) 0.051(18) -0.07(2) 0.04(2) 0.02(2) 0.053(17)
-0.037(19) 0.062(15) 0.026(16) 0.961(3) 0.847(11) 0.84689 0.84689 0.84689
0.84689 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(7) 4.13(6) 0 0.032(16) -0.02(2) -0.03(2) 0.057(17) -0.039(13) -0.025(15)
-0.241(16) -0.010(13) 0.33(2) -0.031(13) -0.013(17) 0.237(17) -0.011(15)
-0.014(14) -0.022(15) 0.00(2) 0.014(16) -0.08(2) -0.038(19) -0.015(19)
0.058(17) 0.017(18) 0.085(17) 0.022(17) 0.958(3) 0.836(8) 0.835758 0.835758
0.835758 0.835758 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(8) 4.24(6) 0 -0.018(18) -0.11(2) -0.03(3) 0.074(17) -0.006(13) -0.027(17)
-0.245(18) 0.016(16) 0.33(2) 0.004(14) -0.058(19) 0.279(19) -0.045(17)
0.019(17) 0.093(18) -0.04(2) 0.011(17) 0.06(2) -0.10(2) -0.02(2) 0.034(18)
-0.05(2) 0.078(19) -0.027(18) 0.958(3) 0.836(8) 0.835758 0.835758 0.835758
0.835758 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(9) 4.25(6) 0 0.012(18) -0.18(3) 0.04(2) 0.127(18) 0.039(13) 0.071(18)
-0.219(18) 0.032(18) 0.43(2) 0.021(14) 0.02(2) 0.23(2) -0.003(18) 0.025(18)
0.133(19) 0.03(2) 0.008(17) 0.00(2) -0.06(2) 0.01(2) -0.005(19) -0.07(2)
0.01(2) -0.04(2) 0.958(3) 0.836(8) 0.835758 0.835758 0.835758 0.835758 2 3.1762
2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(10) 3.86(6) 0 0.008(18) 0.09(2) -0.02(3) 0.072(19) 0.000(14) -0.065(17)
-0.228(17) 0.025(16) 0.26(2) -0.016(14) -0.110(19) 0.155(18) -0.006(16)
-0.031(16) -0.043(17) 0.01(3) -0.021(18) -0.06(2) 0.03(2) 0.04(2) -0.020(19)
0.01(2) 0.03(2) -0.023(19) 0.958(3) 0.836(8) 0.835758 0.835758 0.835758
0.835758 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(11) 4.06(6) 0 0.001(16) 0.00(2) -0.06(2) 0.103(17) -0.014(12) -0.033(16)
-0.177(15) -0.008(14) 0.35(2) -0.024(13) 0.053(18) 0.224(18) -0.018(15)
-0.002(15) 0.026(16) -0.04(2) 0.011(16) 0.04(2) -0.037(18) 0.004(19) 0.006(17)
0.028(19) 0.044(18) -0.014(17) 0.958(3) 0.836(8) 0.835758 0.835758 0.835758
0.835758 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
H(4) 0.80(3) 0 0 0 0.124(13) 0.033(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.110(15) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(5) 0.98(4) 0 0 0 0.212(16) 0.070(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.110(15) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(7) 0.91(4) 0 0 0 0.192(16) 0.099(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.110(15) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(8) 0.82(4) 0 0 0 0.149(13) 0.013(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.110(15) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(9) 0.68(3) 0 0 0 0.094(12) -0.012(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.110(15) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(10) 0.94(4) 0 0 0 0.198(18) 0.05(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.110(15) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(11) 0.91(4) 0 0 0 0.184(15) 0.090(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.110(15) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C(1) 0.027309(10) 0 0 0.01 1 8
C(2) 0.053210(7) -0.14439(3) 0.048944(14) 0.01 1 16
C(3) 0.026842(7) -0.29588(3) 0.087620(14) 0.011 1 16
C(4) 0.052115(9) -0.44715(3) 0.133975(16) 0.014 1 16
C(5) 0.026536(9) -0.59004(3) 0.175528(17) 0.015 1 16
C(6) 0.107557(8) -0.13458(3) 0.072680(15) 0.012 1 16
C(7) 0.142857(8) -0.24862(3) 0.028629(18) 0.015 1 16
C(8) 0.192099(9) -0.25175(4) 0.05960(2) 0.019 1 16
C(9) 0.207154(10) -0.13946(5) 0.13449(2) 0.021 1 16
C(10) 0.172329(11) -0.02457(5) 0.17890(2) 0.02 1 16
C(11) 0.122819(9) -0.02346(4) 0.148318(17) 0.016 1 16
H(4) 0.092531 -0.447865 0.135765 0.031 1 16
H(5) 0.046637 -0.702414 0.210367 0.034 1 16
H(7) 0.132793 -0.335448 -0.031135 0.033 1 16
H(8) 0.218456 -0.343594 0.024644 0.04 1 16
H(9) 0.24595 -0.138968 0.15642 0.043 1 16
H(10) 0.181134 0.068506 0.23697 0.043 1 16
H(11) 0.094771 0.063073 0.181715 0.035 1 16
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) C(1) C(2) 119.135(12) 2_555 1_555 1_555 yes
C(1) C(1) C(2) 119.135(12) 2_555 1_555 6_555 yes
C(1) C(1) C(2) 119.135(12) 5_555 1_555 1_555 yes
C(1) C(1) C(2) 119.135(12) 5_555 1_555 6_555 yes
C(2) C(1) C(2) 121.73(2) 1_555 1_555 6_555 yes
C(1) C(2) C(3) 120.309(18) 1_555 1_555 1_555 yes
C(1) C(2) C(6) 123.336(19) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 120.309(18) 6_555 1_555 1_555 yes
C(1) C(2) C(6) 123.336(19) 6_555 1_555 1_555 yes
C(3) C(2) C(6) 115.939(18) 1_555 1_555 1_555 yes
C(2) C(3) C(3) 120.175(11) 1_555 1_555 2_555 yes
C(2) C(3) C(4) 121.543(19) 1_555 1_555 1_555 yes
C(3) C(3) C(4) 118.129(12) 2_555 1_555 1_555 yes
C(3) C(4) C(5) 121.72(2) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 119.05(2) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 119.23(2) 1_555 1_555 1_555 yes
C(4) C(5) C(5) 120.139(14) 1_555 1_555 2_555 yes
C(4) C(5) H(5) 120.13(2) 1_555 1_555 1_555 yes
C(5) C(5) H(5) 119.707(13) 2_555 1_555 1_555 yes
C(2) C(6) C(7) 122.05(2) 1_555 1_555 1_555 yes
C(2) C(6) C(11) 118.984(19) 1_555 1_555 1_555 yes
C(7) C(6) C(11) 118.57(2) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 120.68(2) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 121.06(2) 1_555 1_555 1_555 yes
C(8) C(7) H(7) 118.26(2) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 120.46(3) 1_555 1_555 1_555 yes
C(7) C(8) H(8) 118.87(3) 1_555 1_555 1_555 yes
C(9) C(8) H(8) 120.68(3) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 119.45(3) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 119.90(3) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 120.63(3) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 119.92(3) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 124.03(3) 1_555 1_555 1_555 yes
C(11) C(10) H(10) 116.05(3) 1_555 1_555 1_555 yes
C(6) C(11) C(10) 120.93(2) 1_555 1_555 1_555 yes
C(6) C(11) H(11) 117.30(2) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 121.78(2) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C(1) C(1) 1.4643(5) 1_555 2_555 yes
C(1) C(1) 1.4643(5) 1_555 5_555 yes
C(1) C(2) 1.4263(2) 1_555 1_555 yes
C(1) C(2) 1.4263(2) 1_555 6_555 yes
C(2) C(3) 1.4065(3) 1_555 1_555 yes
C(2) C(6) 1.4972(3) 1_555 1_555 yes
C(3) C(3) 1.4393(4) 1_555 2_555 yes
C(3) C(4) 1.4372(3) 1_555 1_555 yes
C(4) C(5) 1.3658(3) 1_555 1_555 yes
C(4) H(4) 1.0839(2) 1_555 1_555 yes
C(5) C(5) 1.4229(5) 1_555 2_555 yes
C(5) H(5) 1.0875(2) 1_555 1_555 yes
C(6) C(7) 1.3978(3) 1_555 1_555 yes
C(6) C(11) 1.3980(3) 1_555 1_555 yes
C(7) C(8) 1.3917(3) 1_555 1_555 yes
C(7) H(7) 1.0862(3) 1_555 1_555 yes
C(8) C(9) 1.3931(5) 1_555 1_555 yes
C(8) H(8) 1.0855(3) 1_555 1_555 yes
C(9) C(10) 1.3951(4) 1_555 1_555 yes
C(9) H(9) 1.0858(3) 1_555 1_555 yes
C(10) C(11) 1.3967(3) 1_555 1_555 yes
C(10) H(10) 1.0863(3) 1_555 1_555 yes
C(11) H(11) 1.0837(2) 1_555 1_555 yes
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
C(1) C(1) C(2) C(3) 7.068(16) 2_555 1_555 1_555 1_555 yes
C(1) C(1) C(2) C(6) -165.23(3) 2_555 1_555 1_555 1_555 yes
C(1) C(1) C(2) C(3) 7.068(16) 5_555 1_555 1_555 1_555 yes
C(1) C(1) C(2) C(6) -165.23(3) 5_555 1_555 1_555 1_555 yes
C(2) C(1) C(2) C(3) -172.93(3) 6_555 1_555 1_555 1_555 yes
C(2) C(1) C(2) C(6) 14.773(18) 6_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 177.45(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(6) C(7) -110.10(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(6) C(11) 77.21(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 177.45(3) 6_555 1_555 1_555 1_555 yes
C(1) C(2) C(6) C(7) -110.10(3) 6_555 1_555 1_555 1_555 yes
C(1) C(2) C(6) C(11) 77.21(2) 6_555 1_555 1_555 1_555 yes
C(6) C(2) C(3) C(4) -9.706(19) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(6) C(7) 77.30(2) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(6) C(11) -95.39(3) 1_555 1_555 1_555 1_555 yes
C(3) C(3) C(2) C(1) -7.142(17) 2_555 1_555 1_555 1_555 yes
C(3) C(3) C(2) C(6) 165.70(3) 2_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 176.84(3) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) H(4) -3.349(19) 1_555 1_555 1_555 1_555 yes
C(3) C(3) C(4) C(5) 1.34(2) 2_555 1_555 1_555 1_555 yes
C(3) C(3) C(4) H(4) -178.85(3) 2_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) H(5) -179.75(4) 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) H(5) 0.44(2) 1_555 1_555 1_555 1_555 yes
C(5) C(5) C(4) C(3) -1.37(2) 2_555 1_555 1_555 1_555 yes
C(5) C(5) C(4) H(4) 178.82(3) 2_555 1_555 1_555 1_555 yes
C(2) C(6) C(7) C(8) -172.57(3) 1_555 1_555 1_555 1_555 yes
C(2) C(6) C(7) H(7) 8.32(2) 1_555 1_555 1_555 1_555 yes
C(2) C(6) C(11) C(10) 173.55(3) 1_555 1_555 1_555 1_555 yes
C(2) C(6) C(11) H(11) -6.620(19) 1_555 1_555 1_555 1_555 yes
C(11) C(6) C(7) C(8) 0.16(2) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(11) C(10) 0.60(2) 1_555 1_555 1_555 1_555 yes
C(11) C(6) C(7) H(7) -178.96(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(11) H(11) -179.57(3) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -0.72(3) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) H(8) 178.97(4) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(8) C(9) 178.42(4) 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(8) H(8) -1.89(2) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 0.53(3) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) H(9) -177.69(5) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(9) C(10) -179.16(5) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(9) H(9) 2.63(3) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) 0.22(3) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) H(10) -179.04(5) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(10) C(11) 178.42(5) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(10) H(10) -0.84(3) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(6) -0.79(3) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) H(11) 179.38(4) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) C(6) 178.53(4) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) H(11) -1.29(2) 1_555 1_555 1_555 1_555 yes
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{4fcb8354-0800-40c2-ad88-c26fff7f0ae5} y y y
{b25aac26-eb3a-434a-b5ea-392486aeb4bf} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
