#------------------------------------------------------------------------------
#$Date: 2020-08-01 02:13:23 +0300 (Sat, 01 Aug 2020) $
#$Revision: 254711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038633.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_4038633
loop_
_publ_author_name
'Berrocal, Jose Augusto'
'Pfeifer, Lukas'
'Heijnen, Dorus'
'Feringa, Ben L.'
_publ_section_title
;
 Synthesis of Core-Modified Third-Generation Light-Driven Molecular
 Motors.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01235
_journal_year                    2020
_chemical_formula_moiety         C54H36,C2H4Cl2
_chemical_formula_sum            'C56 H40 Cl2'
_chemical_formula_weight         783.78
_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
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 94.0590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4014(3)
_cell_length_b                   16.7991(4)
_cell_length_c                   17.6974(4)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.62
_cell_measurement_theta_min      5.03
_cell_volume                     3974.25(16)
_computing_cell_refinement       'Bruker SAINT 8.37A'
_computing_data_collection       'Bruker APEX3 V2016.1-0'
_computing_data_reduction        'Bruker SAINT 8.37A'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72237
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.493
_diffrn_reflns_theta_min         3.632
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            clear_pale_orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0511
_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)+(0.0533P)²+3.5101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7180
_reflns_number_total             8113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01235_si_003.cif
_cod_data_source_block           LP18011-xprep_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038633
_shelx_shelxl_version_number     2018/1
_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   0.677
_shelx_estimated_absorpt_t_max   0.742
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
Cl1' Cl 0.2120(5) 0.3323(4) 0.2543(4) 0.134(2) Uani 0.4002 1 d D . P A 1
Cl2' Cl 0.24765(18) 0.13594(13) 0.26435(16) 0.0238(5) Uani 0.4002 1 d D . P A 1
C70' C 0.3296(5) 0.2740(5) 0.2468(5) 0.0468(15) Uani 0.4002 1 d D . P A 1
H70A H 0.332808 0.255080 0.194079 0.056 Uiso 0.4002 1 calc R U P A 1
H70B H 0.387846 0.309197 0.258766 0.056 Uiso 0.4002 1 calc R U P A 1
C71' C 0.3359(5) 0.2044(4) 0.2989(4) 0.0476(15) Uani 0.4002 1 d D . P A 1
H71A H 0.321944 0.221044 0.350807 0.057 Uiso 0.4002 1 calc R U P A 1
H71B H 0.403674 0.180722 0.300671 0.057 Uiso 0.4002 1 calc R U P A 1
Cl1 Cl 0.20235(9) 0.33446(7) 0.25072(7) 0.0259(2) Uani 0.5998 1 d D . P B 2
Cl2 Cl 0.2540(3) 0.1376(2) 0.2609(2) 0.0884(12) Uani 0.5998 1 d D . P B 2
C70 C 0.3114(3) 0.2938(3) 0.2882(3) 0.0387(9) Uani 0.5998 1 d D . P B 2
H70C H 0.366066 0.332980 0.284952 0.046 Uiso 0.5998 1 calc R U P B 2
H70D H 0.304991 0.281722 0.342390 0.046 Uiso 0.5998 1 calc R U P B 2
C71 C 0.3383(3) 0.2178(3) 0.2472(3) 0.0439(10) Uani 0.5998 1 d D . P B 2
H71C H 0.406676 0.201228 0.265491 0.053 Uiso 0.5998 1 calc R U P B 2
H71D H 0.338662 0.229012 0.192338 0.053 Uiso 0.5998 1 calc R U P B 2
C1 C 0.57153(13) 0.78614(10) 0.18967(9) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.62616(13) 0.82528(10) 0.26157(9) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.56547(12) 0.78508(10) 0.32448(9) 0.0193(3) Uani 1 1 d . . . . .
C4 C 0.53545(13) 0.70721(10) 0.29313(10) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.52044(13) 0.63516(10) 0.33025(10) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.521486 0.634076 0.383968 0.026 Uiso 1 1 calc R U . . .
C6 C 0.50393(13) 0.56474(10) 0.28924(10) 0.0218(4) Uani 1 1 d . . . . .
C7 C 0.50587(13) 0.56637(10) 0.20889(10) 0.0218(4) Uani 1 1 d . . . . .
C8 C 0.52540(13) 0.63769(11) 0.17293(10) 0.0219(4) Uani 1 1 d . . . . .
H8 H 0.529897 0.638522 0.119604 0.026 Uiso 1 1 calc R U . . .
C9 C 0.53849(12) 0.70822(10) 0.21442(10) 0.0201(3) Uani 1 1 d . . . . .
C10 C 0.55136(13) 0.81647(10) 0.11862(10) 0.0215(4) Uani 1 1 d . . . . .
C11 C 0.60503(14) 0.87817(11) 0.07742(10) 0.0230(4) Uani 1 1 d . . . . .
C12 C 0.69827(14) 0.91328(11) 0.09238(10) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.736513 0.902054 0.138398 0.030 Uiso 1 1 calc R U . . .
C13 C 0.73532(16) 0.96491(12) 0.03967(12) 0.0321(4) Uani 1 1 d . . . . .
H13 H 0.798792 0.989218 0.050186 0.039 Uiso 1 1 calc R U . . .
C14 C 0.68070(18) 0.98136(13) -0.02812(12) 0.0363(5) Uani 1 1 d . . . . .
H14 H 0.706129 1.017979 -0.062871 0.044 Uiso 1 1 calc R U . . .
C15 C 0.58951(17) 0.94477(13) -0.04535(11) 0.0352(5) Uani 1 1 d . . . . .
H15 H 0.552894 0.955080 -0.092264 0.042 Uiso 1 1 calc R U . . .
C16 C 0.55186(15) 0.89254(11) 0.00691(10) 0.0274(4) Uani 1 1 d . . . . .
C17 C 0.46138(15) 0.84403(12) 0.00199(10) 0.0286(4) Uani 1 1 d . . . . .
C18 C 0.38074(17) 0.84405(14) -0.05198(11) 0.0368(5) Uani 1 1 d . . . . .
H18 H 0.381967 0.876142 -0.096101 0.044 Uiso 1 1 calc R U . . .
C19 C 0.29894(17) 0.79682(15) -0.04058(12) 0.0403(5) Uani 1 1 d . . . . .
H19 H 0.243553 0.796276 -0.077178 0.048 Uiso 1 1 calc R U . . .
C20 C 0.29699(16) 0.74983(13) 0.02435(12) 0.0357(5) Uani 1 1 d . . . . .
H20 H 0.240004 0.717825 0.031577 0.043 Uiso 1 1 calc R U . . .
C21 C 0.37765(15) 0.74920(12) 0.07886(11) 0.0288(4) Uani 1 1 d . . . . .
H21 H 0.375454 0.717609 0.123226 0.035 Uiso 1 1 calc R U . . .
C22 C 0.46149(14) 0.79565(11) 0.06719(10) 0.0239(4) Uani 1 1 d . . . . .
C23 C 0.61682(14) 0.91597(10) 0.25979(9) 0.0214(4) Uani 1 1 d . . . . .
C24 C 0.69913(15) 0.96671(11) 0.26604(10) 0.0259(4) Uani 1 1 d . . . . .
H24 H 0.764407 0.944706 0.273252 0.031 Uiso 1 1 calc R U . . .
C25 C 0.68783(17) 1.04898(12) 0.26193(11) 0.0323(4) Uani 1 1 d . . . . .
H25 H 0.745106 1.082436 0.266206 0.039 Uiso 1 1 calc R U . . .
C26 C 0.59365(18) 1.08202(12) 0.25168(11) 0.0344(5) Uani 1 1 d . . . . .
H26 H 0.585600 1.138146 0.248801 0.041 Uiso 1 1 calc R U . . .
C27 C 0.51106(16) 1.03248(12) 0.24563(10) 0.0312(4) Uani 1 1 d . . . . .
H27 H 0.445948 1.054843 0.238679 0.037 Uiso 1 1 calc R U . . .
C28 C 0.52236(14) 0.94992(11) 0.24965(10) 0.0244(4) Uani 1 1 d . . . . .
H28 H 0.464885 0.916680 0.245397 0.029 Uiso 1 1 calc R U . . .
C29 C 0.73537(13) 0.79438(11) 0.27002(10) 0.0234(4) Uani 1 1 d . . . . .
H29A H 0.735193 0.736076 0.271727 0.035 Uiso 1 1 calc R U . . .
H29B H 0.768754 0.815254 0.316949 0.035 Uiso 1 1 calc R U . . .
H29C H 0.771196 0.812292 0.226715 0.035 Uiso 1 1 calc R U . . .
C30 C 0.53994(13) 0.81432(10) 0.39247(9) 0.0192(3) Uani 1 1 d . . . . .
C31 C 0.45030(13) 0.78889(10) 0.43289(9) 0.0202(3) Uani 1 1 d . . . . .
C32 C 0.37111(14) 0.73717(11) 0.41321(10) 0.0243(4) Uani 1 1 d . . . . .
H32 H 0.370423 0.707198 0.367657 0.029 Uiso 1 1 calc R U . . .
C33 C 0.29308(14) 0.72979(11) 0.46081(11) 0.0270(4) Uani 1 1 d . . . . .
H33 H 0.240615 0.693030 0.448326 0.032 Uiso 1 1 calc R U . . .
C34 C 0.29077(14) 0.77536(12) 0.52630(11) 0.0278(4) Uani 1 1 d . . . . .
H34 H 0.237167 0.769315 0.558197 0.033 Uiso 1 1 calc R U . . .
C35 C 0.36630(14) 0.82946(11) 0.54511(10) 0.0251(4) Uani 1 1 d . . . . .
H35 H 0.364115 0.861853 0.588958 0.030 Uiso 1 1 calc R U . . .
C36 C 0.44578(13) 0.83563(10) 0.49855(10) 0.0210(4) Uani 1 1 d . . . . .
C37 C 0.53265(13) 0.88803(10) 0.50533(9) 0.0204(3) Uani 1 1 d . . . . .
C38 C 0.56420(14) 0.93931(11) 0.56361(10) 0.0245(4) Uani 1 1 d . . . . .
H38 H 0.525473 0.946112 0.606080 0.029 Uiso 1 1 calc R U . . .
C39 C 0.65301(15) 0.98039(11) 0.55889(10) 0.0266(4) Uani 1 1 d . . . . .
H39 H 0.674890 1.016503 0.597915 0.032 Uiso 1 1 calc R U . . .
C40 C 0.71050(14) 0.96910(11) 0.49726(10) 0.0253(4) Uani 1 1 d . . . . .
H40 H 0.771743 0.997175 0.494944 0.030 Uiso 1 1 calc R U . . .
C41 C 0.67926(14) 0.91703(11) 0.43883(10) 0.0227(4) Uani 1 1 d . . . . .
H41 H 0.719904 0.908654 0.397699 0.027 Uiso 1 1 calc R U . . .
C42 C 0.58823(13) 0.87742(10) 0.44112(9) 0.0194(3) Uani 1 1 d . . . . .
C43 C 0.49111(14) 0.49007(11) 0.33290(10) 0.0234(4) Uani 1 1 d . . . . .
C44 C 0.42959(17) 0.48869(12) 0.39296(12) 0.0335(5) Uani 1 1 d . . . . .
H44 H 0.392002 0.534663 0.404032 0.040 Uiso 1 1 calc R U . . .
C45 C 0.42260(19) 0.42043(13) 0.43706(13) 0.0399(5) Uani 1 1 d . . . . .
H45 H 0.379796 0.420235 0.477620 0.048 Uiso 1 1 calc R U . . .
C46 C 0.47648(18) 0.35393(12) 0.42268(12) 0.0363(5) Uani 1 1 d . . . . .
H46 H 0.471591 0.307885 0.453367 0.044 Uiso 1 1 calc R U . . .
C47 C 0.53866(15) 0.35372(12) 0.36291(12) 0.0324(4) Uani 1 1 d . . . . .
H47 H 0.576747 0.307687 0.352938 0.039 Uiso 1 1 calc R U . . .
C48 C 0.54484(14) 0.42103(12) 0.31790(11) 0.0280(4) Uani 1 1 d . . . . .
H48 H 0.586057 0.420214 0.276393 0.034 Uiso 1 1 calc R U . . .
C49 C 0.48598(14) 0.49486(11) 0.16009(10) 0.0231(4) Uani 1 1 d . . . . .
C50 C 0.39603(14) 0.45369(11) 0.16022(11) 0.0269(4) Uani 1 1 d . . . . .
H50 H 0.347642 0.469222 0.194071 0.032 Uiso 1 1 calc R U . . .
C51 C 0.37620(15) 0.39008(12) 0.11136(12) 0.0311(4) Uani 1 1 d . . . . .
H51 H 0.313773 0.363261 0.111133 0.037 Uiso 1 1 calc R U . . .
C52 C 0.44718(16) 0.36543(12) 0.06278(12) 0.0323(4) Uani 1 1 d . . . . .
H52 H 0.434138 0.321096 0.030251 0.039 Uiso 1 1 calc R U . . .
C53 C 0.53726(16) 0.40608(13) 0.06215(12) 0.0327(4) Uani 1 1 d . . . . .
H53 H 0.586177 0.389525 0.029147 0.039 Uiso 1 1 calc R U . . .
C54 C 0.55596(15) 0.47090(12) 0.10969(11) 0.0280(4) Uani 1 1 d . . . . .
H54 H 0.617039 0.499332 0.107960 0.034 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'
Cl Cl 0.3639 0.7018 '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
C71' C70' Cl1' 112.3(5) . . ?
C71' C70' H70A 109.1 . . ?
Cl1' C70' H70A 109.1 . . ?
C71' C70' H70B 109.1 . . ?
Cl1' C70' H70B 109.1 . . ?
H70A C70' H70B 107.9 . . ?
C70' C71' Cl2' 107.2(5) . . ?
C70' C71' H71A 110.3 . . ?
Cl2' C71' H71A 110.3 . . ?
C70' C71' H71B 110.3 . . ?
Cl2' C71' H71B 110.3 . . ?
H71A C71' H71B 108.5 . . ?
C71 C70 Cl1 112.1(3) . . ?
C71 C70 H70C 109.2 . . ?
Cl1 C70 H70C 109.2 . . ?
C71 C70 H70D 109.2 . . ?
Cl1 C70 H70D 109.2 . . ?
H70C C70 H70D 107.9 . . ?
C70 C71 Cl2 113.2(3) . . ?
C70 C71 H71C 108.9 . . ?
Cl2 C71 H71C 108.9 . . ?
C70 C71 H71D 108.9 . . ?
Cl2 C71 H71D 108.9 . . ?
H71C C71 H71D 107.7 . . ?
C10 C1 C9 124.52(16) . . ?
C10 C1 C2 129.91(16) . . ?
C9 C1 C2 105.48(14) . . ?
C23 C2 C29 114.27(15) . . ?
C23 C2 C1 111.63(14) . . ?
C29 C2 C1 108.76(14) . . ?
C23 C2 C3 113.32(14) . . ?
C29 C2 C3 108.61(14) . . ?
C1 C2 C3 99.15(13) . . ?
C30 C3 C4 125.12(16) . . ?
C30 C3 C2 129.96(15) . . ?
C4 C3 C2 104.86(14) . . ?
C9 C4 C5 119.63(16) . . ?
C9 C4 C3 109.88(15) . . ?
C5 C4 C3 129.73(16) . . ?
C6 C5 C4 120.77(16) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.27(16) . . ?
C5 C6 C43 117.61(15) . . ?
C7 C6 C43 123.02(16) . . ?
C8 C7 C6 119.40(16) . . ?
C8 C7 C49 117.42(16) . . ?
C6 C7 C49 123.17(16) . . ?
C7 C8 C9 120.70(16) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 120.13(16) . . ?
C4 C9 C1 109.96(15) . . ?
C8 C9 C1 129.19(16) . . ?
C1 C10 C11 129.97(17) . . ?
C1 C10 C22 124.76(17) . . ?
C11 C10 C22 105.15(15) . . ?
C12 C11 C16 119.07(17) . . ?
C12 C11 C10 131.59(16) . . ?
C16 C11 C10 108.78(17) . . ?
C11 C12 C13 119.71(18) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.39(19) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.27(19) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 120.63(19) . . ?
C15 C16 C17 130.55(18) . . ?
C11 C16 C17 108.81(16) . . ?
C18 C17 C22 121.2(2) . . ?
C18 C17 C16 130.04(19) . . ?
C22 C17 C16 108.67(16) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.46(19) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C17 119.26(17) . . ?
C21 C22 C10 131.42(17) . . ?
C17 C22 C10 108.45(17) . . ?
C28 C23 C24 117.95(17) . . ?
C28 C23 C2 118.98(16) . . ?
C24 C23 C2 123.05(16) . . ?
C25 C24 C23 121.42(19) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.21(19) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 120.70(19) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.61(19) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C2 C29 H29A 109.5 . . ?
C2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C30 C42 129.92(16) . . ?
C3 C30 C31 125.15(16) . . ?
C42 C30 C31 104.90(14) . . ?
C32 C31 C36 118.47(16) . . ?
C32 C31 C30 132.61(16) . . ?
C36 C31 C30 108.48(15) . . ?
C33 C32 C31 119.60(17) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 121.09(18) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.20(17) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 118.86(17) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C31 121.68(17) . . ?
C35 C36 C37 129.39(16) . . ?
C31 C36 C37 108.91(15) . . ?
C38 C37 C42 121.74(16) . . ?
C38 C37 C36 129.50(16) . . ?
C42 C37 C36 108.72(15) . . ?
C39 C38 C37 118.89(16) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 120.37(17) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 120.81(17) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 119.68(16) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C37 118.40(16) . . ?
C41 C42 C30 132.14(16) . . ?
C37 C42 C30 108.87(15) . . ?
C44 C43 C48 118.13(17) . . ?
C44 C43 C6 120.45(17) . . ?
C48 C43 C6 121.30(16) . . ?
C43 C44 C45 120.57(18) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 120.8(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.81(19) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 119.79(19) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 120.88(18) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C50 C49 C54 118.60(17) . . ?
C50 C49 C7 121.26(16) . . ?
C54 C49 C7 120.03(17) . . ?
C51 C50 C49 120.65(18) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.36(19) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.49(18) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 120.07(18) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.79(18) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
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
Cl1' C70' 1.868(9) . ?
Cl2' C71' 1.730(6) . ?
C70' C71' 1.488(9) . ?
C70' H70A 0.9900 . ?
C70' H70B 0.9900 . ?
C71' H71A 0.9900 . ?
C71' H71B 0.9900 . ?
Cl1 C70 1.704(4) . ?
Cl2 C71 1.786(6) . ?
C70 C71 1.524(6) . ?
C70 H70C 0.9900 . ?
C70 H70D 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C1 C10 1.366(2) . ?
C1 C9 1.459(2) . ?
C1 C2 1.567(2) . ?
C2 C23 1.529(2) . ?
C2 C29 1.550(2) . ?
C2 C3 1.576(2) . ?
C3 C30 1.366(2) . ?
C3 C4 1.466(2) . ?
C4 C9 1.396(2) . ?
C4 C5 1.399(2) . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(3) . ?
C6 C43 1.489(2) . ?
C7 C8 1.390(3) . ?
C7 C49 1.492(2) . ?
C8 C9 1.399(2) . ?
C8 H8 0.9500 . ?
C10 C11 1.482(3) . ?
C10 C22 1.499(2) . ?
C11 C12 1.390(3) . ?
C11 C16 1.413(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.458(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.411(3) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C23 C28 1.389(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C42 1.485(2) . ?
C30 C31 1.503(2) . ?
C31 C32 1.396(3) . ?
C31 C36 1.407(2) . ?
C32 C33 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.458(3) . ?
C37 C38 1.387(3) . ?
C37 C42 1.413(2) . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(3) . ?
C41 H41 0.9500 . ?
C43 C44 1.391(3) . ?
C43 C48 1.400(3) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.390(3) . ?
C49 C54 1.399(3) . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
