#\#CIF_1.1

#  Archive CIF produced by XD routine XDCIF
#  Created on 19-Jan-01  at 11:08:42
#  Using CIFtbx version 2.6.2 16 Jun 1998

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : c:/WinXD/lib/xd/xdcif.dat
#  CIF files read  : geo lsm

data_rubrene_20K
_database_code_depnum_ccdc_archive 'CCDC 1418604'
_publcif_datablock.id '{4fcb8354-0800-40c2-ad88-c26fff7f0ae5}'

_audit_update_record
;
2015-08-14 # Formatted by IUCr publCIF system
;

_audit_creation_date           '19-Jan-01 T11:08:42-00:00'
_audit_creation_method         'XD routine XDCIF'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_common             Rubrene
_chemical_formula_moiety         'C42 H28'  
_chemical_formula_sum            'C42 H28' 
_chemical_formula_weight          532.64  

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting               Orthorhombic
_symmetry_space_group_name_Hall      '-C 2bc 2'
_symmetry_space_group_name_H-M       'C m c a'
_symmetry_Int_Tables_number                 64

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

_cell_length_a                          26.7965(5)
_cell_length_b                          7.15990(10)
_cell_length_c                          14.1519(3)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            2715.19(9)
_cell_formula_units_Z             4 
_cell_measurement_temperature     20(2)  
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description        Block
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.09 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_diffrn     1.303
_exptl_crystal_F_000              1120   

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu     0.031 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   0.997
_exptl_absorpt_correction_T_max   0.998
_exptl_absorpt_process_details
;
SORTAV (Blessing, 1995)
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature       20(2) 
_diffrn_radiation_wavelength      0.35312
_diffrn_radiation_type           Synchrotron,monochromatic
_diffrn_radiation_source         SPring-8,BL02B1
_diffrn_measurement_device_type  'Rigaku kappa'
_diffrn_reflns_number             441669
_diffrn_reflns_av_R_equivalents   0.0514
_diffrn_reflns_av_sigmaI/netI     0.0333 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        81
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        42
_diffrn_reflns_theta_min          0.75 
_diffrn_reflns_theta_max          32.35
_reflns_number_total              19969 
_reflns_number_gt                 14111 
_reflns_threshold_expression      >3sigma(I) 
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full 32.35
_diffrn_measured_fraction_theta_full 0.997

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection        'Rigaku RAPID-AUTO'
_computing_cell_refinement        'Rigaku RAPID-AUTO'
_computing_data_reduction         'Rigaku RAPID-AUTO'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics           'XD2006   (Volkov et al, 2006)'
_computing_publication_material         'XD2006   (Volkov et al, 2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
        ?
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_extinction_method            none
_refine_ls_number_reflns                14111
_refine_ls_number_parameters            384
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.049
_refine_ls_R_factor_gt                  0.02
_refine_ls_wR_factor_ref                0.039
_refine_ls_goodness_of_fit_ref          1.043
_refine_ls_shift/su_max                 0
_refine_diff_density_max    0.226
_refine_diff_density_min   -0.188
_refine_diff_density_rms    0.034

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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) 0.027363(4) 0 0 0.006 1 8
C(2) 0.053282(3) -0.144726(10) 0.049020(5) 0.006 1 16
C(3) 0.026881(3) -0.296465(9) 0.087609(5) 0.006 1 16
C(4) 0.052190(3) -0.448123(11) 0.134043(6) 0.008 1 16
C(5) 0.026565(3) -0.591212(11) 0.175632(6) 0.009 1 16
C(6) 0.107690(3) -0.135027(10) 0.072749(5) 0.007 1 16
C(7) 0.142988(3) -0.249463(11) 0.028385(6) 0.008 1 16
C(8) 0.192345(3) -0.252907(13) 0.059457(7) 0.01 1 16
C(9) 0.207491(3) -0.140269(14) 0.134836(7) 0.011 1 16
C(10) 0.172652(3) -0.025087(14) 0.179449(6) 0.01 1 16
C(11) 0.123090(3) -0.023814(12) 0.148752(6) 0.009 1 16
H(4) 0.092617 -0.449182 0.136482 0.022 1 16
H(5) 0.046525 -0.704803 0.209897 0.022 1 16
H(7) 0.132495 -0.337928 -0.030717 0.022 1 16
H(8) 0.218757 -0.344762 0.024493 0.026 1 16
H(9) 0.246207 -0.143906 0.157399 0.027 1 16
H(10) 0.1831 0.064191 0.238276 0.026 1 16
H(11) 0.09492 0.062681 0.181976 0.022 1 16

loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
C(1) 0.00594(3) 0.00549(2) 0.00653(2) 0.001011(18) 0 0
C(2) 0.006113(19) 0.005691(16) 0.006709(18) 0.000935(13) -0.000157(14) 
0.000187(14)
C(3) 0.00677(2) 0.005548(16) 0.006687(17) 0.001009(13) 0.000030(14) 
0.000227(14)
C(4) 0.00803(2) 0.006719(19) 0.00851(2) 0.001940(15) 0.000329(16) 0.000971(16)
C(5) 0.00960(2) 0.006730(19) 0.00925(2) 0.002363(16) 0.000236(18) 0.000759(17)
C(6) 0.00627(2) 0.006660(17) 0.006793(17) 0.000088(14) -0.000225(14)
0.000488(15)
C(7) 0.00721(2) 0.00807(2) 0.00909(2) -0.001061(17) 0.000474(17) 0.000699(17)
C(8) 0.00689(2) 0.01029(2) 0.01197(3) -0.00028(2) 0.000665(18) 0.001256(18)
C(9) 0.00732(2) 0.01291(3) 0.01146(3) 0.00048(2) -0.001456(19) 0.00029(2)
C(10) 0.00899(3) 0.01271(3) 0.00913(2) -0.00143(2) -0.002060(19) -0.00026(2)
C(11) 0.00810(2) 0.00964(2) 0.00779(2) -0.001554(17) -0.000749(16) 0.000751(18)
H(4) 0.012905 0.024246 0.030128 0.005227 -0.000543 0.001864
H(5) 0.024001 0.017328 0.024471 0.007315 -0.001613 0.005778
H(7) 0.022381 0.022779 0.02167 -0.009321 -0.001753 0.000445
H(8) 0.018372 0.027441 0.031158 -0.006688 0.003026 0.007688
H(9) 0.013329 0.037008 0.032083 -0.00323 -0.006394 0.001882
H(10) 0.024519 0.031153 0.021969 -0.010086 -0.005731 -0.002109
H(11) 0.019055 0.024656 0.023369 -0.0078 0.001568 0.00521

#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

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) 2.026(13) 0 0 0 -0.002(4) 0.017(4) 0 0 -0.090(4) 0.011(4) 0.137(5) 0 0
0.089(5) -0.004(4) 0 0 -0.009(6) 0 0 0.004(5) -0.014(5) 0 0 0.015(5) 0.000(5)
0.9657(16) 0.906(8) 0.906091 0.906091 0.906091 0.906091 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C(2) 4.04(2) 0 -0.003(6) 0.009(7) 0.030(7) 0.117(6) -0.023(6) -0.050(6)
-0.127(6) -0.002(5) 0.241(9) -0.003(6) 0.005(7) 0.194(8) 0.015(7) -0.014(6)
0.035(6) 0.020(9) 0.012(8) -0.036(9) -0.006(9) 0.022(10) 0.022(8) 0.019(9)
0.011(8) 0.027(8) 0.9657(16) 0.906(8) 0.906091 0.906091 0.906091 0.906091 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 4.048(19) 0 0.003(7) -0.010(6) 0.004(7) 0.124(6) 0.018(5) -0.045(6)
-0.141(6) -0.008(5) 0.241(9) 0.004(6) 0.005(6) 0.203(8) 0.002(6) -0.018(6)
0.013(6) 0.010(9) 0.001(7) -0.020(8) -0.024(8) -0.020(8) 0.005(8) 0.037(8)
0.004(7) -0.012(7) 0.9657(16) 0.906(8) 0.906091 0.906091 0.906091 0.906091 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(4) 4.01(2) 0 -0.007(6) 0.018(7) -0.027(8) 0.044(6) 0.006(5) -0.026(5)
-0.173(6) -0.029(6) 0.254(8) -0.001(6) -0.002(6) 0.152(7) 0.006(6) -0.001(6)
0.018(6) 0.002(9) 0.007(7) -0.008(8) 0.005(8) 0.018(8) -0.002(8) -0.006(8)
0.021(8) -0.009(8) 0.9660(15) 0.928(6) 0.928093 0.928093 0.928093 0.928093 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 4.06(2) 0 -0.001(7) 0.022(6) -0.029(8) 0.095(6) 0.019(5) -0.045(5)
-0.170(6) -0.006(5) 0.263(8) -0.021(6) -0.002(6) 0.171(7) 0.005(6) 0.003(6)
0.020(6) 0.009(8) -0.022(6) 0.003(7) -0.012(7) -0.028(7) 0.005(7) 0.013(7)
0.001(7) -0.015(7) 0.9660(15) 0.928(6) 0.928093 0.928093 0.928093 0.928093 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(6) 4.06(2) 0 0.002(7) 0.038(8) 0.031(8) 0.129(6) -0.029(6) -0.047(6) 
-0.122(6) 0.016(5) 0.246(10) -0.005(7) 0.007(7) 0.208(9) 0.016(7) -0.012(6) 
0.022(6) 0.021(10) -0.011(8) -0.004(10) -0.013(9) 0.012(9) -0.013(8) -0.007(9) 
0.010(7) 0.013(8) 0.9657(16) 0.906(8) 0.906091 0.906091 0.906091 0.906091 
2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(7) 4.02(2) 0 -0.008(6) -0.012(7) -0.043(8) 0.096(6) -0.019(5) 0.005(6)
-0.143(6) -0.019(5) 0.253(9) 0.003(6) -0.038(7) 0.163(7) 0.009(6) -0.002(6)
0.001(6) 0.007(9) -0.016(7) -0.053(9) -0.049(8) -0.024(8) -0.029(8) 0.009(8)
-0.001(7) -0.002(8) 0.9660(15) 0.928(6) 0.928093 0.928093 0.928093 0.928093 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(8) 4.08(2) 0 -0.011(6) -0.002(7) -0.037(9) 0.069(6) 0.023(5) 0.020(6)
-0.161(6) -0.001(6) 0.264(8) -0.004(6) -0.033(7) 0.166(7) 0.009(6) 0.010(7)
0.002(7) 0.006(9) -0.020(7) 0.009(9) -0.004(8) 0.009(8) -0.015(8) -0.005(8)
0.040(8) 0.012(8) 0.9660(15) 0.928(6) 0.928093 0.928093 0.928093 0.928093 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(9) 4.04(3) 0 0.003(6) -0.022(8) -0.031(8) 0.044(7) 0.012(5) 0.000(6) 
-0.174(6) 0.018(6) 0.267(9) 0.009(6) -0.023(7) 0.160(7) 0.007(7) -0.001(7) 
0.012(7) 0.026(10) 0.022(7) -0.040(9) -0.022(8) -0.027(8) 0.026(8) 0.008(8) 
0.011(9) 0.003(8) 0.9660(15) 0.928(6) 0.928093 0.928093 0.928093 0.928093 
2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(10) 4.02(2) 0 0.009(6) 0.002(7) -0.040(9) 0.105(7) 0.006(5) 0.010(6) 
-0.151(6) 0.017(5) 0.235(8) -0.001(6) -0.030(7) 0.153(7) 0.004(6) -0.011(6) 
-0.002(6) 0.011(10) 0.008(8) -0.025(9) -0.045(8) 0.013(8) 0.039(8) 0.019(8) 
0.000(8) 0.007(8) 0.9660(15) 0.928(6) 0.928093 0.928093 0.928093 0.928093 
2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(11) 4.04(2) 0 0.008(6) 0.018(8) -0.019(8) 0.070(6) -0.026(5) 0.020(6)
-0.145(6) -0.011(5) 0.268(9) 0.000(6) 0.044(7) 0.157(7) -0.003(6) -0.003(6)
0.006(6) 0.011(9) 0.032(7) 0.068(9) 0.003(8) -0.016(8) 0.019(8) 0.002(8)
0.031(8) -0.014(8) 0.9660(15) 0.928(6) 0.928093 0.928093 0.928093 0.928093 2
3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
H(4) 0.962(15) 0 0 0 0.156(7) 0.077(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.132(6) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(5) 0.926(15) 0 0 0 0.149(7) 0.079(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.132(6) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(7) 0.949(15) 0 0 0 0.161(7) 0.075(10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.132(6) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(8) 0.942(16) 0 0 0 0.160(7) 0.069(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.132(6) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(9) 0.943(15) 0 0 0 0.147(7) 0.078(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.132(6) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(10) 0.940(15) 0 0 0 0.154(8) 0.076(10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.132(6) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(11) 0.902(15) 0 0 0 0.153(7) 0.065(9) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.132(6) 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2

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) DUM0 Z C(1) C(2) 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

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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) 1.4665(2) 1_555 2_555 yes
C(1) C(1) 1.4665(2) 1_555 5_555 yes
C(1) C(2) 1.42738(8) 1_555 1_555 yes
C(1) C(2) 1.42738(8) 1_555 6_555 yes
C(2) C(3) 1.40679(10) 1_555 1_555 yes
C(2) C(6) 1.49773(10) 1_555 1_555 yes
C(3) C(3) 1.44063(15) 1_555 2_555 yes
C(3) C(4) 1.43904(10) 1_555 1_555 yes
C(4) C(5) 1.36657(11) 1_555 1_555 yes
C(4) H(4) 1.08388(8) 1_555 1_555 yes
C(5) C(5) 1.42370(17) 1_555 2_555 yes
C(5) H(5) 1.08751(8) 1_555 1_555 yes
C(6) C(7) 1.40006(11) 1_555 1_555 yes
C(6) C(11) 1.40044(11) 1_555 1_555 yes
C(7) C(8) 1.39400(12) 1_555 1_555 yes
C(7) H(7) 1.08620(8) 1_555 1_555 yes
C(8) C(9) 1.39753(14) 1_555 1_555 yes
C(8) H(8) 1.08548(9) 1_555 1_555 yes
C(9) C(10) 1.39652(14) 1_555 1_555 yes
C(9) H(9) 1.08579(9) 1_555 1_555 yes
C(10) C(11) 1.39736(12) 1_555 1_555 yes
C(10) H(10) 1.08631(9) 1_555 1_555 yes
C(11) H(11) 1.08370(8) 1_555 1_555 yes

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) 119.116(5) 2_555 1_555 1_555 yes
C(1) C(1) C(2) 119.116(5) 2_555 1_555 6_555 yes
C(1) C(1) C(2) 119.116(5) 5_555 1_555 1_555 yes
C(1) C(1) C(2) 119.116(5) 5_555 1_555 6_555 yes
C(2) C(1) C(2) 121.767(9) 1_555 1_555 6_555 yes
C(1) C(2) C(3) 120.306(7) 1_555 1_555 1_555 yes
C(1) C(2) C(6) 123.296(7) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 120.306(7) 6_555 1_555 1_555 yes
C(1) C(2) C(6) 123.296(7) 6_555 1_555 1_555 yes
C(3) C(2) C(6) 115.995(6) 1_555 1_555 1_555 yes
C(2) C(3) C(3) 120.191(4) 1_555 1_555 2_555 yes
C(2) C(3) C(4) 121.534(7) 1_555 1_555 1_555 yes
C(3) C(3) C(4) 118.117(4) 2_555 1_555 1_555 yes
C(3) C(4) C(5) 121.706(7) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 119.396(7) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 118.897(7) 1_555 1_555 1_555 yes
C(4) C(5) C(5) 120.164(5) 1_555 1_555 2_555 yes
C(4) C(5) H(5) 120.370(8) 1_555 1_555 1_555 yes
C(5) C(5) H(5) 119.460(4) 2_555 1_555 1_555 yes
C(2) C(6) C(7) 122.003(7) 1_555 1_555 1_555 yes
C(2) C(6) C(11) 119.039(7) 1_555 1_555 1_555 yes
C(7) C(6) C(11) 118.561(7) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 120.656(8) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 120.776(7) 1_555 1_555 1_555 yes
C(8) C(7) H(7) 118.567(7) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 120.405(8) 1_555 1_555 1_555 yes
C(7) C(8) H(8) 119.048(9) 1_555 1_555 1_555 yes
C(9) C(8) H(8) 120.546(8) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 119.454(8) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 119.217(9) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 121.328(9) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 119.911(8) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 121.445(8) 1_555 1_555 1_555 yes
C(11) C(10) H(10) 118.644(9) 1_555 1_555 1_555 yes
C(6) C(11) C(10) 121.006(8) 1_555 1_555 1_555 yes
C(6) C(11) H(11) 116.930(7) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 122.064(8) 1_555 1_555 1_555 yes

#\#CIF_1.1

#  Archive CIF produced by XD routine XDCIF
#  Created on 18-Feb-02  at 10:24:17
#  Using CIFtbx version 2.6.2 16 Jun 1998

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : c:/WinXD/lib/xd/xdcif.dat
#  CIF files read  : geo lsm

data_rubrene_100K
_database_code_depnum_ccdc_archive 'CCDC 1025039'
_publcif_datablock.id '{b25aac26-eb3a-434a-b5ea-392486aeb4bf}'

_audit_creation_date           '18-Feb-02 T10:24:17-00:00'
_audit_creation_method         'XD routine XDCIF'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_name_common             Rubrene
_chemical_formula_moiety         'C42 H28'  
_chemical_formula_sum            'C42 H28' 
_chemical_formula_weight          532.64  

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting               Orthorhombic
_symmetry_space_group_name_Hall      '-C 2bc 2'
_symmetry_space_group_name_H-M       'C m c a'
_symmetry_Int_Tables_number                 64

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

_cell_length_a                          26.8106(3)
_cell_length_b                          7.16020(10)
_cell_length_c                          14.2029(1)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            2726.52(5)
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description        Block
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.24 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_diffrn     1.298 
_exptl_crystal_F_000              1120  

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu     0.073 
_exptl_absorpt_correction_type    'analytical' 
_exptl_absorpt_correction_T_min   0.983 
_exptl_absorpt_correction_T_max   0.987
_exptl_absorpt_process_details
;
A face indexed analytical absorption correction 
was performed.
;
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source    'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  'mirror'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_measurement_method        'ω scans' 
_diffrn_measurement_device_type  'Xcalibur, Eos, SuperNova'
_diffrn_reflns_number             83536
_diffrn_reflns_av_R_equivalents   0.0328
_diffrn_reflns_av_sigmaI/netI     0.0297 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        58 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        31 
_diffrn_reflns_theta_min          2.87 
_diffrn_reflns_theta_max          51.42 
_reflns_number_total              7704 
_reflns_number_gt                 6070 
_reflns_threshold_expression      >3sigma(I) 
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_reflns_theta_full 51.42
_diffrn_measured_fraction_theta_full 1.0000 

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection 
; CrysAlisPro, Agilent Technologies, Version 1.171.36.28
;
_computing_cell_refinement 
;CrysAlisPro, Agilent Technologies, Version 1.171.36.28
;
_computing_data_reduction 
;CrysAlisPro, Agilent Technologies, Version 1.171.36.28
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics           'XD2006   (Volkov et al, 2006)'
_computing_publication_material         'XD2006   (Volkov et al, 2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
        ?
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_extinction_method            none
_refine_ls_number_reflns                6070
_refine_ls_number_parameters            384
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.041
_refine_ls_R_factor_gt                  0.022
_refine_ls_wR_factor_ref                0.055
_refine_ls_goodness_of_fit_ref          1.502
_refine_ls_shift/su_max                 0
_refine_diff_density_max    0.179
_refine_diff_density_min   -0.177
_refine_diff_density_rms    0.038

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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


#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

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_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

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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_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_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

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

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

loop_
_publcif_info_exptl_table_header_item
?

