#------------------------------------------------------------------------------
#$Date: 2019-11-11 18:45:12 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/54/4035475.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_4035475
loop_
_publ_author_name
'Ji, Lei'
'Krummenacher, Ivo'
'Friedrich, Alexandra'
'Lorbach, Andreas'
'Haehnel, Martin'
'Edkins, Katharina'
'Braunschweig, Holger'
'Marder, Todd B.'
_publ_section_title
;
 Synthesis, Photophysical, and Electrochemical Properties of Pyrenes
 Substituted with Donors or Acceptors at the 4- or 4,9-Positions.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3599
_journal_page_last               3606
_journal_paper_doi               10.1021/acs.joc.7b03227
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C52 H52 B2, 2(C7 H8)'
_chemical_formula_sum            'C66 H68 B2'
_chemical_formula_weight         882.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-12-19
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.962(3)
_cell_length_b                   8.1050(16)
_cell_length_c                   23.041(10)
_cell_measurement_reflns_used    6402
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.67
_cell_volume                     2568.7(14)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17648
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         1.794
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.036
_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     388
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0520
_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)+(0.0360P)²+1.5459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4080
_reflns_number_total             5043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo7b03227_si_003.cif
_cod_data_source_block           cmpd_3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4035475
_shelx_shelxl_version_number     2014/7
_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   0.979
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1A C 0.8319(3) 0.9523(6) 0.3968(2) 0.0207(9) Uani 0.674(3) 1 d . U P A 1
H1A H 0.7698 0.9087 0.3864 0.025 Uiso 0.674(3) 1 calc R U P A 1
C2A C 0.87622(18) 1.0295(3) 0.35470(12) 0.0246(6) Uani 0.674(3) 1 d . . P A 1
H2A H 0.8441 1.0349 0.3159 0.030 Uiso 0.674(3) 1 calc R U P A 1
C3A C 0.96784(19) 1.0987(3) 0.36980(12) 0.0237(6) Uani 0.674(3) 1 d . . P A 1
H3A H 0.9958 1.1511 0.3409 0.028 Uiso 0.674(3) 1 calc R U P A 1
C4A C 1.1168(3) 1.1592(7) 0.4439(2) 0.0202(10) Uani 0.674(3) 1 d . U P A 1
C5A C 1.1630(3) 1.1382(3) 0.50083(13) 0.0201(6) Uani 0.674(3) 1 d . . P A 1
H5A H 1.2263 1.1771 0.5111 0.024 Uiso 0.674(3) 1 calc R U P A 1
C6A C 1.11940(16) 1.0602(3) 0.54511(10) 0.0193(6) Uani 0.674(3) 1 d . . P A 1
C7A C 0.9755(3) 1.0081(6) 0.4708(2) 0.0178(8) Uani 0.674(3) 1 d . U P A 1
C8A C 1.01924(19) 1.0916(4) 0.42747(14) 0.0185(6) Uani 0.674(3) 1 d . . P A 1
C1B C 0.8512(7) 0.9907(13) 0.3856(5) 0.0195(14) Uani 0.326(3) 1 d . U P A 2
H1B H 0.8400 1.0243 0.3464 0.023 Uiso 0.326(3) 1 calc R U P A 2
C2B C 0.7829(4) 0.8949(7) 0.4074(2) 0.0219(12) Uani 0.326(3) 1 d . U P A 2
H2B H 0.7250 0.8681 0.3829 0.026 Uiso 0.326(3) 1 calc R U P A 2
C3B C 0.7993(4) 0.8385(6) 0.4651(3) 0.0194(11) Uani 0.326(3) 1 d . U P A 2
H3B H 0.7530 0.7725 0.4783 0.023 Uiso 0.326(3) 1 calc R U P A 2
C4B C 0.9060(7) 0.8251(15) 0.5646(5) 0.019(2) Uani 0.326(3) 1 d . U P A 2
C5B C 0.9934(4) 0.8620(8) 0.5978(3) 0.0187(13) Uani 0.326(3) 1 d . U P A 2
H5B H 1.0080 0.8186 0.6357 0.022 Uiso 0.326(3) 1 calc R U P A 2
C6B C 1.0637(3) 0.9642(6) 0.5774(2) 0.0184(12) Uani 0.326(3) 1 d . U P A 2
C7B C 0.9543(7) 0.9788(14) 0.4801(5) 0.0179(13) Uani 0.326(3) 1 d . U P A 2
C8B C 0.8851(5) 0.8798(7) 0.5038(2) 0.0172(13) Uani 0.326(3) 1 d . U P A 2
B1 B 1.17246(13) 1.2591(2) 0.40173(8) 0.0225(4) Uani 1 1 d . . . . .
C9 C 1.12789(11) 1.3968(2) 0.35730(7) 0.0231(4) Uani 1 1 d . . . . .
C10 C 1.07196(12) 1.5269(2) 0.37518(7) 0.0272(4) Uani 1 1 d . . . . .
C11 C 1.03427(12) 1.6487(2) 0.33565(8) 0.0298(4) Uani 1 1 d . . . . .
H11 H 0.9985 1.7339 0.3485 0.036 Uiso 1 1 calc R U . . .
C12 C 1.04815(12) 1.6477(2) 0.27751(8) 0.0284(4) Uani 1 1 d . . . . .
C13 C 1.10218(12) 1.5204(2) 0.25980(7) 0.0269(4) Uani 1 1 d . . . . .
H13 H 1.1117 1.5171 0.2208 0.032 Uiso 1 1 calc R U . . .
C14 C 1.14276(11) 1.3974(2) 0.29808(7) 0.0244(4) Uani 1 1 d . . . . .
C15 C 1.19989(15) 1.2634(3) 0.27413(8) 0.0384(5) Uani 1 1 d . . . . .
H15A H 1.1973 1.2797 0.2326 0.058 Uiso 1 1 calc R U . . .
H15B H 1.1725 1.1578 0.2807 0.058 Uiso 1 1 calc R U . . .
H15C H 1.2663 1.2672 0.2938 0.058 Uiso 1 1 calc R U . . .
C16 C 1.05400(16) 1.5417(3) 0.43775(8) 0.0434(5) Uani 1 1 d . . . . .
H16A H 1.0202 1.6429 0.4421 0.065 Uiso 1 1 calc R U . . .
H16B H 1.1150 1.5415 0.4643 0.065 Uiso 1 1 calc R U . . .
H16C H 1.0153 1.4501 0.4466 0.065 Uiso 1 1 calc R U . . .
C17 C 1.00534(16) 1.7812(3) 0.23522(9) 0.0446(5) Uani 1 1 d . . . . .
H17A H 1.0321 1.7731 0.1996 0.067 Uiso 0.54(2) 1 calc R U P B 3
H17B H 1.0207 1.8873 0.2529 0.067 Uiso 0.54(2) 1 calc R U P B 3
H17C H 0.9360 1.7682 0.2262 0.067 Uiso 0.54(2) 1 calc R U P B 3
H17D H 0.9627 1.8491 0.2536 0.067 Uiso 0.46(2) 1 calc R U P B 4
H17E H 0.9693 1.7317 0.2003 0.067 Uiso 0.46(2) 1 calc R U P B 4
H17F H 1.0567 1.8478 0.2249 0.067 Uiso 0.46(2) 1 calc R U P B 4
C18 C 1.28317(12) 1.2075(2) 0.40979(7) 0.0254(4) Uani 1 1 d . . . . .
C19 C 1.30853(13) 1.0411(2) 0.40261(7) 0.0292(4) Uani 1 1 d . . . . .
C20 C 1.40549(13) 0.9950(3) 0.41032(8) 0.0352(4) Uani 1 1 d . . . . .
H20 H 1.4209 0.8855 0.4041 0.042 Uiso 1 1 calc R U . . .
C21 C 1.47985(13) 1.1065(3) 0.42688(8) 0.0371(5) Uani 1 1 d . . . . .
C22 C 1.45506(13) 1.2687(3) 0.43476(8) 0.0385(5) Uani 1 1 d . . . . .
H22 H 1.5043 1.3451 0.4465 0.046 Uiso 1 1 calc R U . . .
C23 C 1.35839(12) 1.3223(2) 0.42566(8) 0.0322(4) Uani 1 1 d . . . . .
C24 C 1.33756(15) 1.5010(3) 0.43383(12) 0.0539(6) Uani 1 1 d . . . . .
H24A H 1.3975 1.5590 0.4463 0.081 Uiso 1 1 calc R U . . .
H24B H 1.2969 1.5124 0.4632 0.081 Uiso 1 1 calc R U . . .
H24C H 1.3049 1.5463 0.3972 0.081 Uiso 1 1 calc R U . . .
C25 C 1.23257(14) 0.9100(2) 0.38557(9) 0.0371(4) Uani 1 1 d . . . . .
H25A H 1.2112 0.8690 0.4203 0.056 Uiso 1 1 calc R U . . .
H25B H 1.2598 0.8212 0.3661 0.056 Uiso 1 1 calc R U . . .
H25C H 1.1783 0.9563 0.3594 0.056 Uiso 1 1 calc R U . . .
C26 C 1.58494(14) 1.0524(3) 0.43489(10) 0.0545(6) Uani 1 1 d . . . . .
H26A H 1.6245 1.1277 0.4608 0.082 Uiso 1 1 calc R U . . .
H26B H 1.6060 1.0515 0.3974 0.082 Uiso 1 1 calc R U . . .
H26C H 1.5911 0.9435 0.4516 0.082 Uiso 1 1 calc R U . . .
C1_1 C 0.75961(15) 0.6144(3) 0.30993(11) 0.0508(6) Uani 1 1 d . . . . .
H1_1 H 0.8223 0.5814 0.3069 0.061 Uiso 1 1 calc R U . . .
C2_1 C 0.71372(16) 0.7291(3) 0.27124(10) 0.0499(6) Uani 1 1 d . . . . .
H2_1 H 0.7460 0.7743 0.2429 0.060 Uiso 1 1 calc R U . . .
C3_1 C 0.62101(15) 0.7776(3) 0.27398(9) 0.0461(5) Uani 1 1 d . . . . .
H3_1 H 0.5898 0.8549 0.2474 0.055 Uiso 1 1 calc R U . . .
C4_1 C 0.57439(15) 0.7119(3) 0.31605(10) 0.0466(5) Uani 1 1 d . . . . .
H4_1 H 0.5111 0.7444 0.3180 0.056 Uiso 1 1 calc R U . . .
C5_1 C 0.62027(16) 0.5978(3) 0.35570(10) 0.0506(6) Uani 1 1 d . . . . .
H5_1 H 0.5878 0.5546 0.3843 0.061 Uiso 1 1 calc R U . . .
C6_1 C 0.71493(17) 0.5465(3) 0.35343(10) 0.0487(5) Uani 1 1 d . . . . .
C7_1 C 0.7662(3) 0.4249(4) 0.39714(14) 0.0903(10) Uani 1 1 d . . . . .
H7A_1 H 0.8321 0.4600 0.4099 0.135 Uiso 0.54(2) 1 calc R U P B 1
H7B_1 H 0.7659 0.3182 0.3790 0.135 Uiso 0.54(2) 1 calc R U P B 1
H7C_1 H 0.7335 0.4186 0.4305 0.135 Uiso 0.54(2) 1 calc R U P B 1
H7D_1 H 0.7234 0.3345 0.4012 0.135 Uiso 0.46(2) 1 calc R U P B 2
H7E_1 H 0.7849 0.4781 0.4346 0.135 Uiso 0.46(2) 1 calc R U P B 2
H7F_1 H 0.8231 0.3843 0.3836 0.135 Uiso 0.46(2) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.1870
0.00 1.00 -2.00 0.1180
-1.00 0.00 2.00 0.0370
0.00 -1.00 1.00 0.1450
1.00 0.00 -1.00 0.1060
-1.00 0.00 1.00 0.0450
1.00 1.00 -1.00 0.1170
-2.00 -1.00 2.00 0.0990
2.00 0.00 -1.00 0.0980
-2.00 0.00 1.00 0.0500
0.00 -2.00 -1.00 0.1700
-2.00 -1.00 0.00 0.1300
2.00 2.00 1.00 0.1050
-1.00 0.00 0.00 0.0690
-1.00 -1.00 -2.00 0.1550
1.00 1.00 2.00 0.0900
0.00 1.00 2.00 0.0720
1.00 0.00 2.00 0.0640
-1.00 1.00 2.00 0.0810
0.00 0.00 1.00 0.0190
0.00 0.00 -1.00 0.0720
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
C2A C1A C6A 120.1(4) . 3_776
C2A C1A H1A 120.0 . .
C6A C1A H1A 120.0 3_776 .
C3A C2A C1A 120.7(3) . .
C3A C2A H2A 119.6 . .
C1A C2A H2A 119.6 . .
C2A C3A C8A 121.5(2) . .
C2A C3A H3A 119.2 . .
C8A C3A H3A 119.2 . .
C5A C4A C8A 117.9(4) . .
C5A C4A B1 117.1(3) . .
C8A C4A B1 125.0(3) . .
C4A C5A C6A 123.6(4) . .
C4A C5A H5A 118.2 . .
C6A C5A H5A 118.2 . .
C1A C6A C5A 121.5(3) 3_776 .
C1A C6A C7A 119.8(3) 3_776 3_776
C5A C6A C7A 118.8(3) . 3_776
C7A C7A C6A 119.2(4) 3_776 3_776
C7A C7A C8A 121.2(4) 3_776 .
C6A C7A C8A 119.6(4) 3_776 .
C3A C8A C7A 118.2(3) . .
C3A C8A C4A 122.4(3) . .
C7A C8A C4A 119.3(4) . .
C6B C1B C2B 119.5(9) 3_776 .
C6B C1B H1B 120.2 3_776 .
C2B C1B H1B 120.2 . .
C3B C2B C1B 121.4(7) . .
C3B C2B H2B 119.3 . .
C1B C2B H2B 119.3 . .
C2B C3B C8B 120.8(5) . .
C2B C3B H3B 119.6 . .
C8B C3B H3B 119.6 . .
C5B C4B C8B 119.3(9) . .
C5B C4B B1 116.4(8) . 3_776
C8B C4B B1 123.9(7) . 3_776
C4B C5B C6B 123.0(8) . .
C4B C5B H5B 118.5 . .
C6B C5B H5B 118.5 . .
C7B C6B C1B 119.8(7) 3_776 3_776
C7B C6B C5B 119.2(6) 3_776 .
C1B C6B C5B 121.0(6) 3_776 .
C6B C7B C8B 121.9(9) 3_776 .
C6B C7B C7B 120.7(8) 3_776 3_776
C8B C7B C7B 117.4(11) . 3_776
C3B C8B C7B 116.6(6) . .
C3B C8B C4B 123.2(6) . .
C7B C8B C4B 120.1(8) . .
C9 B1 C4A 126.0(2) . .
C9 B1 C18 122.34(14) . .
C4A B1 C18 111.7(2) . .
C9 B1 C4B 113.1(4) . 3_776
C18 B1 C4B 124.5(4) . 3_776
C10 C9 C14 117.25(15) . .
C10 C9 B1 121.14(14) . .
C14 C9 B1 121.61(15) . .
C11 C10 C9 120.42(15) . .
C11 C10 C16 117.70(16) . .
C9 C10 C16 121.85(16) . .
C10 C11 C12 122.10(17) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C13 C12 C11 117.65(16) . .
C13 C12 C17 121.40(17) . .
C11 C12 C17 120.95(17) . .
C12 C13 C14 122.28(16) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C9 120.29(16) . .
C13 C14 C15 118.02(15) . .
C9 C14 C15 121.66(15) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C17 H17D 109.5 . .
C12 C17 H17E 109.5 . .
H17D C17 H17E 109.5 . .
C12 C17 H17F 109.5 . .
H17D C17 H17F 109.5 . .
H17E C17 H17F 109.5 . .
C23 C18 C19 118.20(16) . .
C23 C18 B1 121.86(16) . .
C19 C18 B1 119.92(15) . .
C20 C19 C18 120.13(17) . .
C20 C19 C25 118.16(17) . .
C18 C19 C25 121.71(16) . .
C21 C20 C19 122.05(19) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C22 C21 C20 117.82(17) . .
C22 C21 C26 121.4(2) . .
C20 C21 C26 120.8(2) . .
C21 C22 C23 122.26(18) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C22 C23 C18 119.50(18) . .
C22 C23 C24 119.04(18) . .
C18 C23 C24 121.45(17) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C19 C25 H25A 109.5 . .
C19 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C19 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C2_1 C1_1 C6_1 121.6(2) . .
C2_1 C1_1 H1_1 119.2 . .
C6_1 C1_1 H1_1 119.2 . .
C3_1 C2_1 C1_1 120.5(2) . .
C3_1 C2_1 H2_1 119.8 . .
C1_1 C2_1 H2_1 119.8 . .
C2_1 C3_1 C4_1 119.5(2) . .
C2_1 C3_1 H3_1 120.3 . .
C4_1 C3_1 H3_1 120.3 . .
C3_1 C4_1 C5_1 120.6(2) . .
C3_1 C4_1 H4_1 119.7 . .
C5_1 C4_1 H4_1 119.7 . .
C4_1 C5_1 C6_1 120.7(2) . .
C4_1 C5_1 H5_1 119.6 . .
C6_1 C5_1 H5_1 119.6 . .
C1_1 C6_1 C5_1 117.2(2) . .
C1_1 C6_1 C7_1 121.7(2) . .
C5_1 C6_1 C7_1 121.1(3) . .
C6_1 C7_1 H7A_1 109.5 . .
C6_1 C7_1 H7B_1 109.5 . .
H7A_1 C7_1 H7B_1 109.5 . .
C6_1 C7_1 H7C_1 109.5 . .
H7A_1 C7_1 H7C_1 109.5 . .
H7B_1 C7_1 H7C_1 109.5 . .
C6_1 C7_1 H7D_1 109.5 . .
C6_1 C7_1 H7E_1 109.5 . .
H7D_1 C7_1 H7E_1 109.5 . .
C6_1 C7_1 H7F_1 109.5 . .
H7D_1 C7_1 H7F_1 109.5 . .
H7E_1 C7_1 H7F_1 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.386(4) .
C1A C6A 1.397(5) 3_776
C1A H1A 0.9300 .
C2A C3A 1.385(4) .
C2A H2A 0.9300 .
C3A C8A 1.399(4) .
C3A H3A 0.9300 .
C4A C5A 1.370(5) .
C4A C8A 1.456(5) .
C4A B1 1.569(6) .
C5A C6A 1.423(4) .
C5A H5A 0.9300 .
C6A C1A 1.397(5) 3_776
C6A C7A 1.425(5) 3_776
C7A C7A 1.405(10) 3_776
C7A C6A 1.425(5) 3_776
C7A C8A 1.428(5) .
C1B C6B 1.388(12) 3_776
C1B C2B 1.390(8) .
C1B H1B 0.9300 .
C2B C3B 1.387(8) .
C2B H2B 0.9300 .
C3B C8B 1.405(7) .
C3B H3B 0.9300 .
C4B C5B 1.358(12) .
C4B C8B 1.450(12) .
C4B B1 1.600(12) 3_776
C5B C6B 1.425(8) .
C5B H5B 0.9300 .
C6B C7B 1.384(12) 3_776
C6B C1B 1.388(12) 3_776
C7B C6B 1.384(12) 3_776
C7B C8B 1.434(10) .
C7B C7B 1.48(2) 3_776
B1 C9 1.569(3) .
B1 C18 1.581(2) .
B1 C4B 1.600(12) 3_776
C9 C10 1.415(2) .
C9 C14 1.415(2) .
C10 C11 1.384(2) .
C10 C16 1.510(2) .
C11 C12 1.386(2) .
C11 H11 0.9300 .
C12 C13 1.380(2) .
C12 C17 1.509(3) .
C13 C14 1.386(2) .
C13 H13 0.9300 .
C14 C15 1.507(2) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C17 H17D 0.9600 .
C17 H17E 0.9600 .
C17 H17F 0.9600 .
C18 C23 1.404(2) .
C18 C19 1.411(3) .
C19 C20 1.386(2) .
C19 C25 1.505(3) .
C20 C21 1.380(3) .
C20 H20 0.9300 .
C21 C22 1.379(3) .
C21 C26 1.512(3) .
C22 C23 1.399(3) .
C22 H22 0.9300 .
C23 C24 1.495(3) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C1_1 C2_1 1.369(3) .
C1_1 C6_1 1.383(3) .
C1_1 H1_1 0.9300 .
C2_1 C3_1 1.365(3) .
C2_1 H2_1 0.9300 .
C3_1 C4_1 1.365(3) .
C3_1 H3_1 0.9300 .
C4_1 C5_1 1.378(3) .
C4_1 H4_1 0.9300 .
C5_1 C6_1 1.395(3) .
C5_1 H5_1 0.9300 .
C6_1 C7_1 1.500(3) .
C7_1 H7A_1 0.9600 .
C7_1 H7B_1 0.9600 .
C7_1 H7C_1 0.9600 .
C7_1 H7D_1 0.9600 .
C7_1 H7E_1 0.9600 .
C7_1 H7F_1 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
C6A C1A C2A C3A -1.6(6) 3_776 .
C1A C2A C3A C8A 0.8(4) . .
C8A C4A C5A C6A -2.6(6) . .
B1 C4A C5A C6A 175.7(3) . .
C4A C5A C6A C1A -177.3(4) . 3_776
C4A C5A C6A C7A 3.4(5) . 3_776
C2A C3A C8A C7A 1.1(4) . .
C2A C3A C8A C4A 178.1(3) . .
C7A C7A C8A C3A 178.0(5) 3_776 .
C6A C7A C8A C3A -2.1(6) 3_776 .
C7A C7A C8A C4A 0.8(8) 3_776 .
C6A C7A C8A C4A -179.2(4) 3_776 .
C5A C4A C8A C3A -176.5(3) . .
B1 C4A C8A C3A 5.2(6) . .
C5A C4A C8A C7A 0.5(6) . .
B1 C4A C8A C7A -177.8(4) . .
C6B C1B C2B C3B -2.2(13) 3_776 .
C1B C2B C3B C8B 1.5(10) . .
C8B C4B C5B C6B 5.2(13) . .
B1 C4B C5B C6B -167.8(6) 3_776 .
C4B C5B C6B C7B -4.1(11) . 3_776
C4B C5B C6B C1B 174.8(9) . 3_776
C2B C3B C8B C7B -1.4(9) . .
C2B C3B C8B C4B 179.7(7) . .
C6B C7B C8B C3B 2.2(13) 3_776 .
C7B C7B C8B C3B -179.0(11) 3_776 .
C6B C7B C8B C4B -178.9(8) 3_776 .
C7B C7B C8B C4B 0.0(17) 3_776 .
C5B C4B C8B C3B 175.8(7) . .
B1 C4B C8B C3B -11.8(13) 3_776 .
C5B C4B C8B C7B -3.1(14) . .
B1 C4B C8B C7B 169.4(8) 3_776 .
C5A C4A B1 C9 -135.6(3) . .
C8A C4A B1 C9 42.7(6) . .
C5A C4A B1 C18 43.2(5) . .
C8A C4A B1 C18 -138.6(4) . .
C4A B1 C9 C10 48.8(3) . .
C18 B1 C9 C10 -129.86(17) . .
C4B B1 C9 C10 52.1(5) 3_776 .
C4A B1 C9 C14 -132.0(3) . .
C18 B1 C9 C14 49.4(2) . .
C4B B1 C9 C14 -128.7(5) 3_776 .
C14 C9 C10 C11 -0.2(2) . .
B1 C9 C10 C11 179.10(16) . .
C14 C9 C10 C16 -178.09(17) . .
B1 C9 C10 C16 1.2(3) . .
C9 C10 C11 C12 0.9(3) . .
C16 C10 C11 C12 178.91(17) . .
C10 C11 C12 C13 -0.5(3) . .
C10 C11 C12 C17 179.37(17) . .
C11 C12 C13 C14 -0.7(3) . .
C17 C12 C13 C14 179.47(17) . .
C12 C13 C14 C9 1.4(2) . .
C12 C13 C14 C15 179.57(16) . .
C10 C9 C14 C13 -0.9(2) . .
B1 C9 C14 C13 179.79(15) . .
C10 C9 C14 C15 -179.05(16) . .
B1 C9 C14 C15 1.7(2) . .
C9 B1 C18 C23 57.2(2) . .
C4A B1 C18 C23 -121.6(3) . .
C4B B1 C18 C23 -125.0(5) 3_776 .
C9 B1 C18 C19 -124.60(18) . .
C4A B1 C18 C19 56.6(3) . .
C4B B1 C18 C19 53.3(6) 3_776 .
C23 C18 C19 C20 -0.9(2) . .
B1 C18 C19 C20 -179.23(15) . .
C23 C18 C19 C25 -179.91(16) . .
B1 C18 C19 C25 1.8(2) . .
C18 C19 C20 C21 2.1(3) . .
C25 C19 C20 C21 -178.91(16) . .
C19 C20 C21 C22 -1.1(3) . .
C19 C20 C21 C26 -179.95(17) . .
C20 C21 C22 C23 -1.0(3) . .
C26 C21 C22 C23 177.83(17) . .
C21 C22 C23 C18 2.1(3) . .
C21 C22 C23 C24 -178.6(2) . .
C19 C18 C23 C22 -1.1(3) . .
B1 C18 C23 C22 177.17(16) . .
C19 C18 C23 C24 179.70(19) . .
B1 C18 C23 C24 -2.0(3) . .
C6_1 C1_1 C2_1 C3_1 -1.2(3) . .
C1_1 C2_1 C3_1 C4_1 0.6(3) . .
C2_1 C3_1 C4_1 C5_1 0.2(3) . .
C3_1 C4_1 C5_1 C6_1 -0.4(4) . .
C2_1 C1_1 C6_1 C5_1 1.0(3) . .
C2_1 C1_1 C6_1 C7_1 -178.0(2) . .
C4_1 C5_1 C6_1 C1_1 -0.2(3) . .
C4_1 C5_1 C6_1 C7_1 178.8(2) . .
