#------------------------------------------------------------------------------
#$Date: 2017-10-07 08:35:01 +0300 (Sat, 07 Oct 2017) $
#$Revision: 201850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229299.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_7229299
loop_
_publ_author_name
'Hempe, M.'
'Reggelin, M.'
_publ_section_title
;
 Molecular packing and morphological stability of
 dihydro-indeno[1,2-b]fluorenes in the context of their substitution
 pattern
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              47183
_journal_paper_doi               10.1039/C7RA09401A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C44 H62'
_chemical_formula_sum            'C44 H62'
_chemical_formula_weight         590.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.85(1)
_cell_angle_beta                 108.07(1)
_cell_angle_gamma                104.44(1)
_cell_formula_units_Z            1
_cell_length_a                   8.453(1)
_cell_length_b                   10.868(1)
_cell_length_c                   11.903(2)
_cell_measurement_reflns_used    1842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.64
_cell_volume                     997.1(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6087
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         2.639
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_description       prism
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+0.4131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2481
_reflns_number_total             3545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra09401a2.cif
_cod_data_source_block           1329m
_cod_database_code               7229299
_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   0.973
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.5827(3) 0.12456(17) 0.48610(17) 0.0374(5) Uani 1 1 d . .
C2 C 0.4038(3) 0.08445(18) 0.44457(17) 0.0399(5) Uani 1 1 d . .
H2 H 0.3395 0.1386 0.4086 0.048 Uiso 1 1 calc R U
C3 C 0.3213(2) -0.04121(18) 0.45837(16) 0.0367(5) Uani 1 1 d . .
C4 C 0.1365(2) -0.11072(18) 0.42331(17) 0.0398(5) Uani 1 1 d . .
C5 C -0.0097(3) -0.0722(2) 0.36634(19) 0.0502(6) Uani 1 1 d . .
H5 H 0.0003 0.0087 0.3423 0.060 Uiso 1 1 calc R U
C6 C -0.1716(3) -0.1579(2) 0.3462(2) 0.0624(7) Uani 1 1 d . .
H6 H -0.2711 -0.1336 0.3087 0.075 Uiso 1 1 calc R U
C7 C -0.1867(3) -0.2796(3) 0.3813(3) 0.0711(8) Uani 1 1 d . .
H7 H -0.2963 -0.3353 0.3669 0.085 Uiso 1 1 calc R U
C8 C -0.0417(3) -0.3189(2) 0.4373(2) 0.0621(7) Uani 1 1 d . .
H8 H -0.0529 -0.4003 0.4603 0.074 Uiso 1 1 calc R U
C9 C 0.1207(3) -0.23457(19) 0.45843(19) 0.0452(5) Uani 1 1 d . .
C10 C 0.7023(3) 0.25489(18) 0.47976(18) 0.0420(5) Uani 1 1 d . .
C11 C 0.6785(3) 0.2782(2) 0.3494(2) 0.0524(6) Uani 1 1 d . .
H11A H 0.5595 0.2791 0.3109 0.063 Uiso 1 1 calc R U
H11B H 0.7524 0.3625 0.3500 0.063 Uiso 1 1 calc R U
C12 C 0.7192(4) 0.1799(2) 0.2747(2) 0.0655(7) Uani 1 1 d . .
H12A H 0.8368 0.1767 0.3144 0.079 Uiso 1 1 calc R U
H12B H 0.6422 0.0960 0.2713 0.079 Uiso 1 1 calc R U
C13 C 0.7010(4) 0.2076(3) 0.1489(2) 0.0759(8) Uani 1 1 d . .
H13A H 0.7709 0.2942 0.1522 0.091 Uiso 1 1 calc R U
H13B H 0.5811 0.2039 0.1072 0.091 Uiso 1 1 calc R U
C14 C 0.7554(4) 0.1154(3) 0.0779(2) 0.0842(9) Uani 1 1 d . .
H14A H 0.8762 0.1211 0.1186 0.101 Uiso 1 1 calc R U
H14B H 0.6881 0.0286 0.0770 0.101 Uiso 1 1 calc R U
C15 C 0.7331(5) 0.1392(4) -0.0485(3) 0.1056(11) Uani 1 1 d . .
H15A H 0.7989 0.2264 -0.0478 0.127 Uiso 1 1 calc R U
H15B H 0.6119 0.1320 -0.0897 0.127 Uiso 1 1 calc R U
C16 C 0.7900(6) 0.0489(4) -0.1177(3) 0.1351(16) Uani 1 1 d . .
H16A H 0.7630 0.0652 -0.1990 0.203 Uiso 1 1 calc R U
H16B H 0.7305 -0.0381 -0.1153 0.203 Uiso 1 1 calc R U
H16C H 0.9127 0.0620 -0.0828 0.203 Uiso 1 1 calc R U
C17 C 0.6736(3) 0.37092(19) 0.5458(2) 0.0498(6) Uani 1 1 d . .
H17A H 0.7501 0.4491 0.5354 0.060 Uiso 1 1 calc R U
H17B H 0.5556 0.3739 0.5071 0.060 Uiso 1 1 calc R U
C18 C 0.7034(3) 0.3706(2) 0.6776(2) 0.0590(6) Uani 1 1 d . .
H18A H 0.8144 0.3546 0.7156 0.071 Uiso 1 1 calc R U
H18B H 0.6142 0.3013 0.6886 0.071 Uiso 1 1 calc R U
C19 C 0.7012(4) 0.4981(3) 0.7385(2) 0.0727(8) Uani 1 1 d . .
H19A H 0.7892 0.5669 0.7255 0.087 Uiso 1 1 calc R U
H19B H 0.5898 0.5131 0.7000 0.087 Uiso 1 1 calc R U
C20 C 0.7320(4) 0.5047(3) 0.8697(3) 0.0944(10) Uani 1 1 d . .
H20A H 0.8427 0.4886 0.9081 0.113 Uiso 1 1 calc R U
H20B H 0.6431 0.4367 0.8826 0.113 Uiso 1 1 calc R U
C21 C 0.7321(6) 0.6312(4) 0.9294(3) 0.1291(15) Uani 1 1 d . .
H21A H 0.8201 0.6995 0.9161 0.155 Uiso 1 1 calc R U
H21B H 0.6208 0.6470 0.8921 0.155 Uiso 1 1 calc R U
C22 C 0.7652(6) 0.6361(5) 1.0607(4) 0.167(2) Uani 1 1 d . .
H22A H 0.7715 0.7204 1.0935 0.250 Uiso 1 1 calc R U
H22B H 0.8728 0.6169 1.0982 0.250 Uiso 1 1 calc R U
H22C H 0.6726 0.5742 1.0747 0.250 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C3 120.24(17) . 2_656
C2 C1 C10 128.04(17) . .
C3 C1 C10 111.71(17) 2_656 .
C1 C2 C3 118.06(17) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C2 C3 C1 121.71(17) . 2_656
C2 C3 C4 130.76(18) . .
C1 C3 C4 107.54(17) 2_656 .
C5 C4 C9 120.70(19) . .
C5 C4 C3 130.39(19) . .
C9 C4 C3 108.91(17) . .
C4 C5 C6 118.3(2) . .
C4 C5 H5 120.9 . .
C6 C5 H5 120.9 . .
C5 C6 C7 120.9(2) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 121.1(2) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 118.7(2) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C8 C9 C4 120.3(2) . .
C8 C9 C10 128.27(19) . 2_656
C4 C9 C10 111.45(17) . 2_656
C9 C10 C1 100.37(15) 2_656 .
C9 C10 C11 111.55(16) 2_656 .
C1 C10 C11 111.49(17) . .
C9 C10 C17 112.04(17) 2_656 .
C1 C10 C17 113.15(16) . .
C11 C10 C17 108.17(16) . .
C12 C11 C10 115.18(17) . .
C12 C11 H11A 108.5 . .
C10 C11 H11A 108.5 . .
C12 C11 H11B 108.5 . .
C10 C11 H11B 108.5 . .
H11A C11 H11B 107.5 . .
C13 C12 C11 114.1(2) . .
C13 C12 H12A 108.7 . .
C11 C12 H12A 108.7 . .
C13 C12 H12B 108.7 . .
C11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C12 C13 C14 113.9(2) . .
C12 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
C12 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C15 C14 C13 114.6(2) . .
C15 C14 H14A 108.6 . .
C13 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
C13 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C14 C15 C16 114.3(3) . .
C14 C15 H15A 108.7 . .
C16 C15 H15A 108.7 . .
C14 C15 H15B 108.7 . .
C16 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C10 116.34(17) . .
C18 C17 H17A 108.2 . .
C10 C17 H17A 108.2 . .
C18 C17 H17B 108.2 . .
C10 C17 H17B 108.2 . .
H17A C17 H17B 107.4 . .
C17 C18 C19 112.4(2) . .
C17 C18 H18A 109.1 . .
C19 C18 H18A 109.1 . .
C17 C18 H18B 109.1 . .
C19 C18 H18B 109.1 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 115.2(2) . .
C20 C19 H19A 108.5 . .
C18 C19 H19A 108.5 . .
C20 C19 H19B 108.5 . .
C18 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
C19 C20 C21 114.9(3) . .
C19 C20 H20A 108.5 . .
C21 C20 H20A 108.5 . .
C19 C20 H20B 108.5 . .
C21 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C22 C21 C20 113.9(4) . .
C22 C21 H21A 108.8 . .
C20 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C20 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.381(3) .
C1 C3 1.417(3) 2_656
C1 C10 1.542(3) .
C2 C3 1.413(3) .
C2 H2 0.9300 .
C3 C1 1.418(3) 2_656
C3 C4 1.470(3) .
C4 C5 1.389(3) .
C4 C9 1.416(3) .
C5 C6 1.391(3) .
C5 H5 0.9300 .
C6 C7 1.395(4) .
C6 H6 0.9300 .
C7 C8 1.382(3) .
C7 H7 0.9300 .
C8 C9 1.387(3) .
C8 H8 0.9300 .
C9 C10 1.525(3) 2_656
C10 C9 1.525(3) 2_656
C10 C11 1.544(3) .
C10 C17 1.562(3) .
C11 C12 1.526(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.511(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.522(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.501(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.507(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.511(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.538(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.496(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.515(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.495(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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_4
C3 C1 C2 C3 -0.5(3) 2_656 .
C10 C1 C2 C3 178.80(18) . .
C1 C2 C3 C1 0.5(3) . 2_656
C1 C2 C3 C4 -179.55(18) . .
C2 C3 C4 C5 0.1(3) . .
C1 C3 C4 C5 -180.0(2) 2_656 .
C2 C3 C4 C9 -179.32(19) . .
C1 C3 C4 C9 0.6(2) 2_656 .
C9 C4 C5 C6 0.8(3) . .
C3 C4 C5 C6 -178.5(2) . .
C4 C5 C6 C7 -0.5(3) . .
C5 C6 C7 C8 0.1(4) . .
C6 C7 C8 C9 0.1(4) . .
C7 C8 C9 C4 0.1(3) . .
C7 C8 C9 C10 178.7(2) . 2_656
C5 C4 C9 C8 -0.6(3) . .
C3 C4 C9 C8 178.84(19) . .
C5 C4 C9 C10 -179.40(18) . 2_656
C3 C4 C9 C10 0.1(2) . 2_656
C2 C1 C10 C9 179.61(19) . 2_656
C3 C1 C10 C9 -1.0(2) 2_656 2_656
C2 C1 C10 C11 -62.1(3) . .
C3 C1 C10 C11 117.22(18) 2_656 .
C2 C1 C10 C17 60.1(3) . .
C3 C1 C10 C17 -120.58(19) 2_656 .
C9 C10 C11 C12 50.7(3) 2_656 .
C1 C10 C11 C12 -60.6(2) . .
C17 C10 C11 C12 174.35(19) . .
C10 C11 C12 C13 -177.9(2) . .
C11 C12 C13 C14 175.4(2) . .
C12 C13 C14 C15 178.3(3) . .
C13 C14 C15 C16 179.0(3) . .
C9 C10 C17 C18 -52.6(2) 2_656 .
C1 C10 C17 C18 60.0(2) . .
C11 C10 C17 C18 -175.96(18) . .
C10 C17 C18 C19 170.67(19) . .
C17 C18 C19 C20 -179.3(2) . .
C18 C19 C20 C21 179.2(3) . .
C19 C20 C21 C22 -179.3(3) . .
