#------------------------------------------------------------------------------
#$Date: 2021-05-14 00:37:31 +0300 (Fri, 14 May 2021) $
#$Revision: 265187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518713.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_4518713
loop_
_publ_author_name
'Maust, Ruth L.'
'Li, Penghao'
'Shao, Baihao'
'Zeitler, Sarah M.'
'Sun, Peiguan B.'
'Reid, Harrison W.'
'Zakharov, Lev N.'
'Golder, Matthew R.'
'Jasti, Ramesh'
_publ_section_title
;
 Controlled Polymerization of Norbornene Cycloparaphenylenes Expands
 Carbon Nanomaterials Design Space
;
_journal_name_full               'ACS Central Science'
_journal_paper_doi               10.1021/acscentsci.1c00345
_journal_year                    2021
_chemical_formula_sum            'C53 H36'
_chemical_formula_weight         672.82
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   16.3451(6)
_cell_length_b                   16.3451(6)
_cell_length_c                   80.409(3)
_cell_measurement_reflns_used    4174
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45.87
_cell_measurement_theta_min      3.30
_cell_volume                     18604.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            24620
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        49.091
_diffrn_reflns_theta_max         49.091
_diffrn_reflns_theta_min         3.298
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       plate
_exptl_crystal_F_000             6372
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 1183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     497
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.984
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3016
_reflns_number_total             4056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc1c00345_si_003.cif
_cod_data_source_block           cu_jasti116_0m_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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_cell_volume        18604.1(16)
_cod_database_code               4518713
_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   0.959
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
C1 C 0.4442(5) 0.4517(5) 0.51903(9) 0.0565(19) Uani 1 1 d . U . . .
C2 C 0.5256(5) 0.4741(5) 0.50990(10) 0.0534(18) Uani 1 1 d . U . . .
H2A H 0.5815 0.4880 0.5158 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5283(5) 0.4769(5) 0.49298(10) 0.0537(18) Uani 1 1 d . U . . .
H3A H 0.5851 0.4912 0.4874 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4479(5) 0.4590(5) 0.48361(10) 0.0562(18) Uani 1 1 d . U . . .
C5 C 0.3635(5) 0.4214(5) 0.49226(10) 0.060(2) Uani 1 1 d . U . . .
C6 C 0.3605(5) 0.4168(5) 0.50939(10) 0.0589(19) Uani 1 1 d . U . . .
C7 C 0.2581(5) 0.3737(6) 0.51455(10) 0.078(2) Uani 0.768(15) 1 d D U P A 1
H7A H 0.2428 0.3494 0.5262 0.093 Uiso 0.768(15) 1 calc R U P A 1
C8 C 0.2237(7) 0.4342(7) 0.50945(16) 0.072(3) Uani 0.768(15) 1 d D U P A 1
H8A H 0.2028 0.4660 0.5167 0.087 Uiso 0.768(15) 1 calc R U P A 1
C9 C 0.2251(7) 0.4390(8) 0.49363(17) 0.066(3) Uani 0.768(15) 1 d D U P A 1
H9A H 0.2058 0.4755 0.4873 0.079 Uiso 0.768(15) 1 calc R U P A 1
C10 C 0.2613(5) 0.3795(5) 0.48649(10) 0.075(2) Uani 0.768(15) 1 d D U P A 1
H10A H 0.2475 0.3615 0.4745 0.090 Uiso 0.768(15) 1 calc R U P A 1
C11 C 0.2140(8) 0.2958(7) 0.5001(2) 0.081(4) Uani 0.768(15) 1 d D U P A 1
H11A H 0.1441 0.2607 0.4998 0.098 Uiso 0.768(15) 1 calc R U P A 1
H11B H 0.2393 0.2520 0.4998 0.098 Uiso 0.768(15) 1 calc R U P A 1
C7A C 0.2581(5) 0.3737(6) 0.51455(10) 0.078(2) Uani 0.232(15) 1 d D U P A 2
H7AA H 0.2460 0.3838 0.5264 0.093 Uiso 0.232(15) 1 calc R U P A 2
C8A C 0.200(3) 0.279(2) 0.5079(3) 0.055(13) Uiso 0.232(15) 1 d D . P A 2
H8AA H 0.1660 0.2228 0.5143 0.066 Uiso 0.232(15) 1 calc R U P A 2
C9A C 0.202(3) 0.284(2) 0.4914(4) 0.068(15) Uiso 0.232(15) 1 d D . P A 2
H9AA H 0.1694 0.2319 0.4840 0.082 Uiso 0.232(15) 1 calc R U P A 2
C10A C 0.2613(5) 0.3795(5) 0.48649(10) 0.075(2) Uani 0.232(15) 1 d D U P A 2
H10B H 0.2528 0.3948 0.4748 0.090 Uiso 0.232(15) 1 calc R U P A 2
C11A C 0.230(4) 0.426(3) 0.5004(3) 0.064(18) Uiso 0.232(15) 1 d D . P A 2
H11C H 0.1618 0.4050 0.5002 0.077 Uiso 0.232(15) 1 calc R U P A 2
H11D H 0.2687 0.4956 0.5008 0.077 Uiso 0.232(15) 1 calc R U P A 2
C12 C 0.4556(5) 0.4916(5) 0.53607(10) 0.0579(18) Uani 1 1 d . U . . .
C13 C 0.5234(6) 0.4970(5) 0.54721(10) 0.068(2) Uani 1 1 d . U . . .
H13A H 0.5447 0.4526 0.5463 0.082 Uiso 1 1 calc R U . . .
C14 C 0.5602(6) 0.5642(6) 0.55933(10) 0.069(2) Uani 1 1 d . U . . .
H14A H 0.6060 0.5656 0.5668 0.083 Uiso 1 1 calc R U . . .
C15 C 0.5314(5) 0.6313(5) 0.56103(9) 0.060(2) Uani 1 1 d . U . . .
C16 C 0.4547(5) 0.6178(5) 0.55122(9) 0.062(2) Uani 1 1 d . U . . .
H16A H 0.4284 0.6575 0.5528 0.075 Uiso 1 1 calc R U . . .
C17 C 0.4166(5) 0.5473(5) 0.53921(10) 0.069(2) Uani 1 1 d . U . . .
H17A H 0.3628 0.5376 0.5331 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5911(5) 0.7249(5) 0.56890(9) 0.0568(19) Uani 1 1 d . U . . .
C19 C 0.6884(6) 0.7599(6) 0.57047(9) 0.061(2) Uani 1 1 d . U . . .
H19A H 0.7122 0.7175 0.5705 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7507(6) 0.8568(6) 0.57202(9) 0.065(2) Uani 1 1 d . U . . .
H20A H 0.8159 0.8787 0.5738 0.078 Uiso 1 1 calc R U . . .
C21 C 0.7203(6) 0.9217(6) 0.57106(9) 0.065(2) Uani 1 1 d . U . . .
C22 C 0.6204(6) 0.8836(6) 0.57246(9) 0.070(2) Uani 1 1 d . U . . .
H22A H 0.5958 0.9248 0.5740 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5598(6) 0.7877(6) 0.57157(9) 0.064(2) Uani 1 1 d . U . . .
H23A H 0.4939 0.7640 0.5728 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7808(6) 1.0188(6) 0.56531(11) 0.073(2) Uani 1 1 d . U . . .
C25 C 0.8629(6) 1.0411(6) 0.55657(11) 0.079(2) Uani 1 1 d . U . . .
H25A H 0.8929 1.0048 0.5584 0.095 Uiso 1 1 calc R U . . .
C26 C 0.9021(6) 1.1159(6) 0.54519(12) 0.084(3) Uani 1 1 d . U . . .
H26A H 0.9580 1.1294 0.5393 0.101 Uiso 1 1 calc R U . . .
C27 C 0.8592(6) 1.1724(5) 0.54227(12) 0.074(2) Uani 1 1 d . U . . .
C28 C 0.7876(7) 1.1598(6) 0.55288(13) 0.084(3) Uani 1 1 d . U . . .
H28A H 0.7643 1.2026 0.5524 0.101 Uiso 1 1 calc R U . . .
C29 C 0.7482(7) 1.0851(6) 0.56439(11) 0.082(2) Uani 1 1 d . U . . .
H29A H 0.6994 1.0786 0.5716 0.099 Uiso 1 1 calc R U . . .
C30 C 0.8740(5) 1.2160(5) 0.52553(11) 0.064(2) Uani 1 1 d . U . . .
C31 C 0.9567(6) 1.2527(5) 0.51660(12) 0.071(2) Uani 1 1 d . U . . .
H31A H 1.0153 1.2761 0.5223 0.085 Uiso 1 1 calc R U . . .
C32 C 0.9547(5) 1.2554(5) 0.49916(13) 0.070(2) Uani 1 1 d . U . . .
H32A H 1.0121 1.2811 0.4931 0.084 Uiso 1 1 calc R U . . .
C33 C 0.8705(6) 1.2213(5) 0.49085(11) 0.064(2) Uani 1 1 d . U . . .
C34 C 0.7901(6) 1.1987(5) 0.49960(11) 0.070(2) Uani 1 1 d . U . . .
H34A H 0.7335 1.1841 0.4939 0.084 Uiso 1 1 calc R U . . .
C35 C 0.7920(5) 1.1974(5) 0.51683(11) 0.065(2) Uani 1 1 d . U . . .
H35A H 0.7366 1.1835 0.5229 0.078 Uiso 1 1 calc R U . . .
C36 C 0.8560(6) 1.1857(5) 0.47310(12) 0.070(2) Uani 1 1 d . U . . .
C37 C 0.9085(6) 1.1418(7) 0.46787(13) 0.097(3) Uani 1 1 d . U . . .
H37A H 0.9667 1.1572 0.4730 0.117 Uiso 1 1 calc R U . . .
C38 C 0.8719(6) 1.0748(7) 0.45478(13) 0.095(3) Uani 1 1 d . U . . .
H38A H 0.9082 1.0480 0.4509 0.115 Uiso 1 1 calc R U . . .
C39 C 0.7866(7) 1.0474(6) 0.44759(11) 0.076(2) Uani 1 1 d . U . . .
C40 C 0.7450(8) 1.1034(7) 0.45093(11) 0.088(3) Uani 1 1 d . U . . .
H40A H 0.6927 1.0951 0.4445 0.105 Uiso 1 1 calc R U . . .
C41 C 0.7800(7) 1.1713(6) 0.46369(12) 0.085(3) Uani 1 1 d . U . . .
H41A H 0.7505 1.2078 0.4658 0.102 Uiso 1 1 calc R U . . .
C42 C 0.7311(6) 0.9532(6) 0.43990(9) 0.062(2) Uani 1 1 d . U . . .
C43 C 0.7670(6) 0.8918(6) 0.43933(10) 0.075(2) Uani 1 1 d . U . . .
H43A H 0.8335 0.9171 0.4393 0.090 Uiso 1 1 calc R U . . .
C44 C 0.7075(6) 0.7940(6) 0.43881(9) 0.067(2) Uani 1 1 d . U . . .
H44A H 0.7338 0.7536 0.4390 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6098(6) 0.7551(6) 0.43796(9) 0.064(2) Uani 1 1 d . U . . .
C46 C 0.5759(6) 0.8171(6) 0.43558(9) 0.066(2) Uani 1 1 d . U . . .
H46A H 0.5106 0.7927 0.4335 0.079 Uiso 1 1 calc R U . . .
C47 C 0.6352(6) 0.9127(6) 0.43619(10) 0.076(2) Uani 1 1 d . U . . .
H47A H 0.6102 0.9531 0.4340 0.091 Uiso 1 1 calc R U . . .
C48 C 0.5483(6) 0.6559(6) 0.44408(8) 0.062(2) Uani 1 1 d . U . . .
C49 C 0.5776(6) 0.5910(6) 0.44509(10) 0.067(2) Uani 1 1 d . U . . .
H49A H 0.6258 0.5959 0.4378 0.080 Uiso 1 1 calc R U . . .
C50 C 0.5382(6) 0.5186(5) 0.45646(11) 0.065(2) Uani 1 1 d . U . . .
H50A H 0.5614 0.4758 0.4571 0.079 Uiso 1 1 calc R U . . .
C51 C 0.4651(5) 0.5058(5) 0.46707(10) 0.0547(19) Uani 1 1 d . U . . .
C52 C 0.4250(5) 0.5612(5) 0.46398(9) 0.063(2) Uani 1 1 d . U . . .
H52A H 0.3685 0.5480 0.4696 0.076 Uiso 1 1 calc R U . . .
C53 C 0.4659(6) 0.6355(6) 0.45287(9) 0.064(2) Uani 1 1 d . U . . .
H53A H 0.4377 0.6735 0.4511 0.077 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 114.7(7) . . ?
C2 C1 C12 118.3(7) . . ?
C6 C1 C12 124.3(7) . . ?
C3 C2 C1 122.9(7) . . ?
C3 C2 H2A 118.5 . . ?
C1 C2 H2A 118.5 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 116.2(7) . . ?
C5 C4 C51 124.5(7) . . ?
C3 C4 C51 116.9(6) . . ?
C4 C5 C6 121.8(7) . . ?
C4 C5 C10A 132.1(7) . . ?
C6 C5 C10A 106.1(7) . . ?
C4 C5 C10 132.1(7) . . ?
C6 C5 C10 106.1(7) . . ?
C5 C6 C1 121.5(7) . . ?
C5 C6 C7A 107.5(7) . . ?
C1 C6 C7A 131.0(7) . . ?
C5 C6 C7 107.5(7) . . ?
C1 C6 C7 131.0(7) . . ?
C8 C7 C6 109.1(7) . . ?
C8 C7 C11 99.5(8) . . ?
C6 C7 C11 97.1(7) . . ?
C8 C7 H7A 116.1 . . ?
C6 C7 H7A 116.1 . . ?
C11 C7 H7A 116.1 . . ?
C9 C8 C7 109.3(10) . . ?
C9 C8 H8A 125.4 . . ?
C7 C8 H8A 125.4 . . ?
C8 C9 C10 110.3(10) . . ?
C8 C9 H9A 124.9 . . ?
C10 C9 H9A 124.9 . . ?
C9 C10 C5 107.1(7) . . ?
C9 C10 C11 96.6(8) . . ?
C5 C10 C11 97.4(7) . . ?
C9 C10 H10A 117.4 . . ?
C5 C10 H10A 117.4 . . ?
C11 C10 H10A 117.4 . . ?
C7 C11 C10 89.0(6) . . ?
C7 C11 H11A 113.8 . . ?
C10 C11 H11A 113.8 . . ?
C7 C11 H11B 113.8 . . ?
C10 C11 H11B 113.8 . . ?
H11A C11 H11B 111.0 . . ?
C8A C7A C6 112.1(16) . . ?
C8A C7A C11A 96(2) . . ?
C6 C7A C11A 95.8(19) . . ?
C8A C7A H7AA 116.6 . . ?
C6 C7A H7AA 116.6 . . ?
C11A C7A H7AA 116.6 . . ?
C9A C8A C7A 109(3) . . ?
C9A C8A H8AA 125.7 . . ?
C7A C8A H8AA 125.7 . . ?
C8A C9A C10A 109(3) . . ?
C8A C9A H9AA 125.5 . . ?
C10A C9A H9AA 125.5 . . ?
C9A C10A C5 113.6(17) . . ?
C9A C10A C11A 97(2) . . ?
C5 C10A C11A 96.5(19) . . ?
C9A C10A H10B 115.5 . . ?
C5 C10A H10B 115.5 . . ?
C11A C10A H10B 115.5 . . ?
C10A C11A C7A 90.0(15) . . ?
C10A C11A H11C 113.6 . . ?
C7A C11A H11C 113.6 . . ?
C10A C11A H11D 113.6 . . ?
C7A C11A H11D 113.6 . . ?
H11C C11A H11D 110.9 . . ?
C17 C12 C13 117.3(7) . . ?
C17 C12 C1 117.6(7) . . ?
C13 C12 C1 122.7(7) . . ?
C14 C13 C12 121.7(7) . . ?
C14 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C13 C14 C15 121.1(8) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C14 C15 C16 116.5(7) . . ?
C14 C15 C18 122.9(7) . . ?
C16 C15 C18 118.6(7) . . ?
C17 C16 C15 121.2(7) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C12 C17 C16 120.9(8) . . ?
C12 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C23 C18 C19 116.8(7) . . ?
C23 C18 C15 122.5(7) . . ?
C19 C18 C15 119.2(7) . . ?
C20 C19 C18 120.5(7) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 121.9(8) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 115.6(8) . . ?
C20 C21 C24 122.9(8) . . ?
C22 C21 C24 120.1(8) . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C18 C23 C22 122.3(8) . . ?
C18 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
C25 C24 C29 116.9(8) . . ?
C25 C24 C21 118.9(8) . . ?
C29 C24 C21 122.2(9) . . ?
C24 C25 C26 121.2(8) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C27 120.9(9) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C28 C27 C26 117.1(9) . . ?
C28 C27 C30 123.7(8) . . ?
C26 C27 C30 116.4(8) . . ?
C27 C28 C29 121.5(8) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C28 C29 C24 120.7(9) . . ?
C28 C29 H29A 119.6 . . ?
C24 C29 H29A 119.6 . . ?
C31 C30 C35 117.3(8) . . ?
C31 C30 C27 124.8(8) . . ?
C35 C30 C27 116.1(8) . . ?
C30 C31 C32 120.1(8) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.5(8) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 119.4(9) . . ?
C34 C33 C36 115.9(8) . . ?
C32 C33 C36 123.2(8) . . ?
C33 C34 C35 119.5(8) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C34 C35 C30 121.4(8) . . ?
C34 C35 H35A 119.3 . . ?
C30 C35 H35A 119.3 . . ?
C41 C36 C37 118.2(9) . . ?
C41 C36 C33 122.7(8) . . ?
C37 C36 C33 116.9(8) . . ?
C38 C37 C36 118.5(9) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
C39 C38 C37 122.6(9) . . ?
C39 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
C38 C39 C40 116.8(9) . . ?
C38 C39 C42 121.1(9) . . ?
C40 C39 C42 120.7(9) . . ?
C41 C40 C39 120.9(9) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C36 C41 C40 120.9(8) . . ?
C36 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C43 C42 C47 115.4(8) . . ?
C43 C42 C39 120.3(8) . . ?
C47 C42 C39 122.9(8) . . ?
C42 C43 C44 121.5(8) . . ?
C42 C43 H43A 119.2 . . ?
C44 C43 H43A 119.2 . . ?
C45 C44 C43 120.4(8) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 117.2(8) . . ?
C44 C45 C48 118.2(7) . . ?
C46 C45 C48 122.5(8) . . ?
C47 C46 C45 121.0(8) . . ?
C47 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?
C46 C47 C42 122.4(8) . . ?
C46 C47 H47A 118.8 . . ?
C42 C47 H47A 118.8 . . ?
C49 C48 C53 116.9(7) . . ?
C49 C48 C45 123.5(8) . . ?
C53 C48 C45 117.8(7) . . ?
C48 C49 C50 120.8(7) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C49 C50 C51 122.2(7) . . ?
C49 C50 H50A 118.9 . . ?
C51 C50 H50A 118.9 . . ?
C52 C51 C50 116.3(7) . . ?
C52 C51 C4 117.9(7) . . ?
C50 C51 C4 123.4(7) . . ?
C51 C52 C53 120.9(7) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C52 C53 C48 121.2(7) . . ?
C52 C53 H53A 119.4 . . ?
C48 C53 H53A 119.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.399(10) . ?
C1 C6 1.420(10) . ?
C1 C12 1.488(10) . ?
C2 C3 1.362(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.412(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(9) . ?
C4 C51 1.490(10) . ?
C5 C6 1.379(9) . ?
C5 C10A 1.526(9) . ?
C5 C10 1.526(9) . ?
C6 C7A 1.514(9) . ?
C6 C7 1.514(9) . ?
C7 C8 1.421(11) . ?
C7 C11 1.606(14) . ?
C7 H7A 1.0000 . ?
C8 C9 1.273(18) . ?
C8 H8A 0.9500 . ?
C9 C10 1.484(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.614(15) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C7A C8A 1.46(3) . ?
C7A C11A 1.62(3) . ?
C7A H7AA 1.0000 . ?
C8A C9A 1.33(3) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.42(3) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.58(3) . ?
C10A H10B 1.0000 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12 C17 1.371(10) . ?
C12 C13 1.394(11) . ?
C13 C14 1.364(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.399(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.401(10) . ?
C15 C18 1.483(10) . ?
C16 C17 1.389(10) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.374(10) . ?
C18 C19 1.401(9) . ?
C19 C20 1.395(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.432(10) . ?
C21 C24 1.464(11) . ?
C22 C23 1.375(10) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.393(11) . ?
C24 C29 1.427(11) . ?
C25 C26 1.400(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.431(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.378(12) . ?
C27 C30 1.485(12) . ?
C28 C29 1.406(12) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.376(10) . ?
C30 C35 1.403(10) . ?
C31 C32 1.404(11) . ?
C31 H31A 0.9500 . ?
C32 C33 1.373(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(11) . ?
C33 C36 1.515(11) . ?
C34 C35 1.386(10) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C41 1.371(11) . ?
C36 C37 1.430(11) . ?
C37 C38 1.417(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.361(11) . ?
C38 H38A 0.9500 . ?
C39 C40 1.413(11) . ?
C39 C42 1.475(11) . ?
C40 C41 1.406(12) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.395(11) . ?
C42 C47 1.395(10) . ?
C43 C44 1.396(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.394(10) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(10) . ?
C45 C48 1.500(11) . ?
C46 C47 1.368(11) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.368(10) . ?
C48 C53 1.406(10) . ?
C49 C50 1.374(10) . ?
C49 H49A 0.9500 . ?
C50 C51 1.396(10) . ?
C50 H50A 0.9500 . ?
C51 C52 1.379(10) . ?
C52 C53 1.382(10) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
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
C6 C1 C2 C3 10.0(10) . . . . ?
C12 C1 C2 C3 -152.0(7) . . . . ?
C1 C2 C3 C4 1.4(11) . . . . ?
C2 C3 C4 C5 -11.9(10) . . . . ?
C2 C3 C4 C51 151.4(7) . . . . ?
C3 C4 C5 C6 10.6(10) . . . . ?
C51 C4 C5 C6 -151.2(7) . . . . ?
C3 C4 C5 C10A -169.7(7) . . . . ?
C51 C4 C5 C10A 28.4(12) . . . . ?
C3 C4 C5 C10 -169.7(7) . . . . ?
C51 C4 C5 C10 28.4(12) . . . . ?
C4 C5 C6 C1 1.0(11) . . . . ?
C10A C5 C6 C1 -178.8(6) . . . . ?
C10 C5 C6 C1 -178.8(6) . . . . ?
C4 C5 C6 C7A 179.1(7) . . . . ?
C10A C5 C6 C7A -0.7(8) . . . . ?
C4 C5 C6 C7 179.1(7) . . . . ?
C10 C5 C6 C7 -0.7(8) . . . . ?
C2 C1 C6 C5 -11.2(10) . . . . ?
C12 C1 C6 C5 149.6(7) . . . . ?
C2 C1 C6 C7A 171.2(7) . . . . ?
C12 C1 C6 C7A -28.0(11) . . . . ?
C2 C1 C6 C7 171.2(7) . . . . ?
C12 C1 C6 C7 -28.0(11) . . . . ?
C5 C6 C7 C8 -63.0(9) . . . . ?
C1 C6 C7 C8 114.9(10) . . . . ?
C5 C6 C7 C11 39.7(9) . . . . ?
C1 C6 C7 C11 -142.4(9) . . . . ?
C6 C7 C8 C9 63.9(10) . . . . ?
C11 C7 C8 C9 -37.1(10) . . . . ?
C7 C8 C9 C10 0.4(11) . . . . ?
C8 C9 C10 C5 -63.8(10) . . . . ?
C8 C9 C10 C11 36.0(10) . . . . ?
C4 C5 C10 C9 -118.8(10) . . . . ?
C6 C5 C10 C9 60.9(9) . . . . ?
C4 C5 C10 C11 141.9(9) . . . . ?
C6 C5 C10 C11 -38.4(8) . . . . ?
C8 C7 C11 C10 53.0(8) . . . . ?
C6 C7 C11 C10 -57.9(7) . . . . ?
C9 C10 C11 C7 -50.6(8) . . . . ?
C5 C10 C11 C7 57.7(7) . . . . ?
C5 C6 C7A C8A 60.4(16) . . . . ?
C1 C6 C7A C8A -121.7(16) . . . . ?
C5 C6 C7A C11A -37.9(15) . . . . ?
C1 C6 C7A C11A 139.9(15) . . . . ?
C6 C7A C8A C9A -62(4) . . . . ?
C11A C7A C8A C9A 37(4) . . . . ?
C7A C8A C9A C10A 1(4) . . . . ?
C8A C9A C10A C5 61(4) . . . . ?
C8A C9A C10A C11A -39(4) . . . . ?
C4 C5 C10A C9A 119.8(17) . . . . ?
C6 C5 C10A C9A -60.5(16) . . . . ?
C4 C5 C10A C11A -139.4(16) . . . . ?
C6 C5 C10A C11A 40.3(15) . . . . ?
C9A C10A C11A C7A 56(3) . . . . ?
C5 C10A C11A C7A -59(2) . . . . ?
C8A C7A C11A C10A -55(3) . . . . ?
C6 C7A C11A C10A 58(2) . . . . ?
C2 C1 C12 C17 120.9(7) . . . . ?
C6 C1 C12 C17 -39.3(9) . . . . ?
C2 C1 C12 C13 -41.1(9) . . . . ?
C6 C1 C12 C13 158.7(7) . . . . ?
C17 C12 C13 C14 -9.4(11) . . . . ?
C1 C12 C13 C14 152.6(7) . . . . ?
C12 C13 C14 C15 -0.4(12) . . . . ?
C13 C14 C15 C16 8.4(11) . . . . ?
C13 C14 C15 C18 -155.3(8) . . . . ?
C14 C15 C16 C17 -6.8(11) . . . . ?
C18 C15 C16 C17 157.7(7) . . . . ?
C13 C12 C17 C16 10.9(10) . . . . ?
C1 C12 C17 C16 -152.0(7) . . . . ?
C15 C16 C17 C12 -2.9(11) . . . . ?
C14 C15 C18 C23 -175.3(8) . . . . ?
C16 C15 C18 C23 21.3(11) . . . . ?
C14 C15 C18 C19 18.8(11) . . . . ?
C16 C15 C18 C19 -144.6(7) . . . . ?
C23 C18 C19 C20 -9.9(11) . . . . ?
C15 C18 C19 C20 156.8(7) . . . . ?
C18 C19 C20 C21 -4.0(12) . . . . ?
C19 C20 C21 C22 14.6(11) . . . . ?
C19 C20 C21 C24 -152.0(8) . . . . ?
C20 C21 C22 C23 -11.9(10) . . . . ?
C24 C21 C22 C23 155.1(8) . . . . ?
C19 C18 C23 C22 12.6(11) . . . . ?
C15 C18 C23 C22 -153.6(7) . . . . ?
C21 C22 C23 C18 -1.7(11) . . . . ?
C20 C21 C24 C25 16.7(12) . . . . ?
C22 C21 C24 C25 -149.4(8) . . . . ?
C20 C21 C24 C29 180.0(8) . . . . ?
C22 C21 C24 C29 13.9(12) . . . . ?
C29 C24 C25 C26 -10.8(12) . . . . ?
C21 C24 C25 C26 153.4(8) . . . . ?
C24 C25 C26 C27 0.4(13) . . . . ?
C25 C26 C27 C28 10.0(12) . . . . ?
C25 C26 C27 C30 -151.7(8) . . . . ?
C26 C27 C28 C29 -9.7(13) . . . . ?
C30 C27 C28 C29 150.5(9) . . . . ?
C27 C28 C29 C24 -0.7(13) . . . . ?
C25 C24 C29 C28 11.0(12) . . . . ?
C21 C24 C29 C28 -152.6(8) . . . . ?
C28 C27 C30 C31 161.5(8) . . . . ?
C26 C27 C30 C31 -38.1(11) . . . . ?
C28 C27 C30 C35 -34.7(11) . . . . ?
C26 C27 C30 C35 125.7(8) . . . . ?
C35 C30 C31 C32 -10.6(10) . . . . ?
C27 C30 C31 C32 153.1(7) . . . . ?
C30 C31 C32 C33 -0.3(11) . . . . ?
C31 C32 C33 C34 10.6(11) . . . . ?
C31 C32 C33 C36 -154.8(7) . . . . ?
C32 C33 C34 C35 -9.4(11) . . . . ?
C36 C33 C34 C35 157.1(7) . . . . ?
C33 C34 C35 C30 -1.9(12) . . . . ?
C31 C30 C35 C34 11.8(11) . . . . ?
C27 C30 C35 C34 -153.3(7) . . . . ?
C34 C33 C36 C41 28.8(10) . . . . ?
C32 C33 C36 C41 -165.3(8) . . . . ?
C34 C33 C36 C37 -133.7(8) . . . . ?
C32 C33 C36 C37 32.1(10) . . . . ?
C41 C36 C37 C38 -9.3(12) . . . . ?
C33 C36 C37 C38 154.1(8) . . . . ?
C36 C37 C38 C39 -3.3(14) . . . . ?
C37 C38 C39 C40 14.1(14) . . . . ?
C37 C38 C39 C42 -152.6(9) . . . . ?
C38 C39 C40 C41 -12.9(13) . . . . ?
C42 C39 C40 C41 153.8(8) . . . . ?
C37 C36 C41 C40 10.4(12) . . . . ?
C33 C36 C41 C40 -152.0(8) . . . . ?
C39 C40 C41 C36 0.7(14) . . . . ?
C38 C39 C42 C43 -2.5(12) . . . . ?
C40 C39 C42 C43 -168.6(8) . . . . ?
C38 C39 C42 C47 163.4(8) . . . . ?
C40 C39 C42 C47 -2.8(11) . . . . ?
C47 C42 C43 C44 -13.8(11) . . . . ?
C39 C42 C43 C44 153.1(7) . . . . ?
C42 C43 C44 C45 3.4(12) . . . . ?
C43 C44 C45 C46 7.8(11) . . . . ?
C43 C44 C45 C48 -156.1(7) . . . . ?
C44 C45 C46 C47 -8.1(11) . . . . ?
C48 C45 C46 C47 155.0(7) . . . . ?
C45 C46 C47 C42 -2.8(12) . . . . ?
C43 C42 C47 C46 13.6(11) . . . . ?
C39 C42 C47 C46 -152.9(7) . . . . ?
C44 C45 C48 C49 -23.1(11) . . . . ?
C46 C45 C48 C49 173.9(8) . . . . ?
C44 C45 C48 C53 141.1(7) . . . . ?
C46 C45 C48 C53 -22.0(11) . . . . ?
C53 C48 C49 C50 -11.3(11) . . . . ?
C45 C48 C49 C50 153.0(8) . . . . ?
C48 C49 C50 C51 2.1(13) . . . . ?
C49 C50 C51 C52 9.0(11) . . . . ?
C49 C50 C51 C4 -153.1(7) . . . . ?
C5 C4 C51 C52 37.3(10) . . . . ?
C3 C4 C51 C52 -124.5(7) . . . . ?
C5 C4 C51 C50 -160.8(7) . . . . ?
C3 C4 C51 C50 37.4(10) . . . . ?
C50 C51 C52 C53 -10.6(10) . . . . ?
C4 C51 C52 C53 152.6(7) . . . . ?
C51 C52 C53 C48 1.4(11) . . . . ?
C49 C48 C53 C52 9.7(11) . . . . ?
C45 C48 C53 C52 -155.5(7) . . . . ?
