#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:07:22 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565979.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_1565979
loop_
_publ_author_name
'Chen, Han'
'Xia, Zeming'
'Miao, Qian'
_publ_section_title
;
 Synthesis, aromatization and cavitates of an oxanorbornene-fused
 dibenzo[de,qr]tetracene nanobox
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2280
_journal_page_last               2285
_journal_paper_doi               10.1039/D1SC06553J
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C148 H128 Cl14 O4'
_chemical_formula_weight         2466.80
_chemical_name_common
'Octa(t-butyl)-tetraepoxyoctabenzo[20]cyclacene 5(C2H4Cl2) 2(CH2Cl2)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.079(7)
_cell_angle_beta                 100.115(6)
_cell_angle_gamma                110.482(6)
_cell_formula_units_Z            1
_cell_length_a                   14.1531(19)
_cell_length_b                   17.009(3)
_cell_length_c                   17.275(3)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3805.1(11)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1409
_diffrn_reflns_av_unetI/netI     0.1348
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77111
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.368
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         13553
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.2505
_refine_ls_R_factor_gt           0.1526
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3946
_refine_ls_wR_factor_ref         0.4518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6201
_reflns_number_total             13553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06553j2.cif
_cod_data_source_block           CH20BOXSQ(LOW)(Squeezed)
_cod_depositor_comments
'Adding full bibliography for 1565978--1565979.cif.'
_cod_original_cell_volume        3805.2(10)
_cod_database_code               1565979
_shelx_shelxl_version_number     2018/3
_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   0.865
_shelx_estimated_absorpt_t_max   0.915
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4230(6) 0.8986(4) 0.7473(4) 0.0376(17) Uani 1 1 d . . . . .
H1 H 0.351396 0.896865 0.745876 0.045 Uiso 1 1 calc R U . . .
Cl6 Cl 0.1350(4) 0.4766(5) -0.0192(4) 0.244(3) Uani 1 1 d . . . . .
Cl7 Cl 0.8070(5) 0.7908(4) 0.4485(5) 0.230(3) Uani 1 1 d . . . . .
Cl9 Cl 0.1458(11) 0.6849(6) 0.4734(7) 0.413(8) Uani 1 1 d . . . . .
C8 C 0.6261(5) 0.9448(4) 0.6337(4) 0.0357(16) Uani 1 1 d . . . . .
H8 H 0.699167 0.964705 0.648393 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4160(5) 0.8725(4) 0.4505(4) 0.0379(17) Uani 1 1 d . . . . .
H9 H 0.342831 0.852355 0.436940 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5813(5) 0.9136(4) 0.4103(4) 0.0354(16) Uani 1 1 d . . . . .
C12 C 0.6296(5) 0.9329(4) 0.4892(4) 0.0349(16) Uani 1 1 d . . . . .
H12 H 0.702693 0.952402 0.502747 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6401(5) 0.9235(4) 0.3471(3) 0.0309(15) Uani 1 1 d . . . . .
C14 C 0.5865(5) 0.8904(4) 0.2675(4) 0.0338(16) Uani 1 1 d . . . . .
C15 C 0.6447(5) 0.8935(4) 0.2078(4) 0.0326(16) Uani 1 1 d . . . . .
C16 C 0.7516(6) 0.9327(4) 0.2263(4) 0.0434(18) Uani 1 1 d . . . . .
H16 H 0.788856 0.934229 0.185390 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4705(5) 0.8801(4) 0.3902(4) 0.0373(17) Uani 1 1 d . . . . .
C2 C 0.4593(6) 0.9040(4) 0.6688(4) 0.0391(17) Uani 1 1 d . . . . .
C17 C 0.8065(6) 0.9702(4) 0.3030(4) 0.0446(18) Uani 1 1 d . . . . .
C18 C 0.7458(6) 0.9628(4) 0.3615(4) 0.0449(19) Uani 1 1 d . . . . .
H18 H 0.780602 0.986668 0.414320 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9196(6) 1.0171(6) 0.3196(5) 0.062(2) Uani 1 1 d . . . . .
C20 C 0.9754(7) 0.9769(7) 0.2725(6) 0.088(3) Uani 1 1 d . . . . .
H20A H 0.944897 0.970159 0.215898 0.132 Uiso 1 1 calc R U . . .
H20B H 0.968881 0.921397 0.289097 0.132 Uiso 1 1 calc R U . . .
H20C H 1.048462 1.013238 0.282039 0.132 Uiso 1 1 calc R U . . .
C21 C 0.9373(9) 1.1083(7) 0.2969(9) 0.116(4) Uani 1 1 d . . . . .
H21A H 0.904488 1.104628 0.241239 0.174 Uiso 1 1 calc R U . . .
H21B H 1.011400 1.140564 0.304624 0.174 Uiso 1 1 calc R U . . .
H21C H 0.906922 1.136690 0.330631 0.174 Uiso 1 1 calc R U . . .
C3 C 0.5689(5) 0.9346(4) 0.6886(4) 0.0358(16) Uani 1 1 d . . . . .
C4 C 0.5912(6) 0.9448(4) 0.7794(4) 0.0430(18) Uani 1 1 d . . . . .
H4 H 0.662560 0.982270 0.806785 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4063(5) 0.8839(4) 0.5918(4) 0.0363(16) Uani 1 1 d . . . . .
H5 H 0.333149 0.864410 0.579004 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4653(5) 0.8935(4) 0.5312(4) 0.0344(16) Uani 1 1 d . . . . .
C7 C 0.5739(5) 0.9247(4) 0.5504(3) 0.0328(16) Uani 1 1 d . . . . .
C22 C 0.9680(7) 1.0268(10) 0.4060(6) 0.119(5) Uani 1 1 d . . . . .
H22A H 0.938844 0.973184 0.427228 0.179 Uiso 1 1 calc R U . . .
H22B H 0.954003 1.071239 0.434947 0.179 Uiso 1 1 calc R U . . .
H22C H 1.042650 1.042103 0.412219 0.179 Uiso 1 1 calc R U . . .
C23 C 0.4181(5) 0.8532(4) 0.3064(3) 0.0298(15) Uani 1 1 d . . . . .
C24 C 0.4752(5) 0.8552(4) 0.2475(3) 0.0287(15) Uani 1 1 d . . . . .
C25 C 0.4230(5) 0.8242(4) 0.1671(4) 0.0338(16) Uani 1 1 d . . . . .
C26 C 0.3158(6) 0.7944(4) 0.1488(4) 0.0388(17) Uani 1 1 d . . . . .
H26 H 0.281577 0.773528 0.095294 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2566(5) 0.7935(4) 0.2044(4) 0.0410(17) Uani 1 1 d . . . . .
C28 C 0.3095(6) 0.8243(4) 0.2839(4) 0.0398(17) Uani 1 1 d . . . . .
H28 H 0.270745 0.825671 0.323232 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1398(6) 0.7649(5) 0.1852(4) 0.052(2) Uani 1 1 d . . . . .
C30 C 0.0955(7) 0.7300(6) 0.0967(5) 0.072(3) Uani 1 1 d . . . . .
H30A H 0.116222 0.776082 0.064177 0.108 Uiso 1 1 calc R U . . .
H30B H 0.020137 0.705173 0.087415 0.108 Uiso 1 1 calc R U . . .
H30C H 0.122232 0.686462 0.082266 0.108 Uiso 1 1 calc R U . . .
C31 C 0.0915(7) 0.6932(6) 0.2355(6) 0.081(3) Uani 1 1 d . . . . .
H31A H 0.016134 0.674858 0.221972 0.122 Uiso 1 1 calc R U . . .
H31B H 0.116022 0.714699 0.291968 0.122 Uiso 1 1 calc R U . . .
H31C H 0.111954 0.645131 0.224011 0.122 Uiso 1 1 calc R U . . .
C32 C 0.1059(6) 0.8387(6) 0.2029(5) 0.067(2) Uani 1 1 d . . . . .
H32A H 0.129696 0.881449 0.167629 0.101 Uiso 1 1 calc R U . . .
H32B H 0.135777 0.863884 0.258115 0.101 Uiso 1 1 calc R U . . .
H32C H 0.030524 0.818221 0.194230 0.101 Uiso 1 1 calc R U . . .
C33 C 0.5892(6) 0.8555(4) 0.1295(4) 0.0398(17) Uani 1 1 d . . . . .
C34 C 0.4849(6) 0.8251(4) 0.1114(4) 0.0389(17) Uani 1 1 d . . . . .
C35 C 0.6224(6) 0.8229(4) 0.0593(4) 0.0414(17) Uani 1 1 d . . . . .
H35 H 0.695156 0.853343 0.054212 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4558(6) 0.7753(4) 0.0271(4) 0.0466(19) Uani 1 1 d . . . . .
H36 H 0.385382 0.765048 -0.004572 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5905(6) 0.7286(4) 0.0648(4) 0.0402(18) Uani 1 1 d . . . . .
C38 C 0.4819(6) 0.6972(4) 0.0440(4) 0.0404(17) Uani 1 1 d . . . . .
C39 C 0.4233(6) 0.6162(4) 0.0484(4) 0.0402(17) Uani 1 1 d . . . . .
H39 H 0.350377 0.596704 0.032428 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4733(5) 0.5601(4) 0.0778(4) 0.0379(17) Uani 1 1 d . . . . .
C41 C 0.5837(6) 0.5914(4) 0.0997(4) 0.0394(17) Uani 1 1 d . . . . .
C42 C 0.6425(6) 0.6785(4) 0.0922(4) 0.0411(17) Uani 1 1 d . . . . .
H42 H 0.715718 0.700221 0.106127 0.049 Uiso 1 1 calc R U . . .
C43 C 0.4189(5) 0.4763(4) 0.0854(3) 0.0362(16) Uani 1 1 d . . . . .
H43 H 0.346177 0.454625 0.067466 0.043 Uiso 1 1 calc R U . . .
C44 C 0.4643(5) 0.4234(4) 0.1171(4) 0.0319(15) Uani 1 1 d . . . . .
C45 C 0.5740(5) 0.4537(4) 0.1409(4) 0.0340(16) Uani 1 1 d . . . . .
C46 C 0.6302(5) 0.5368(4) 0.1307(4) 0.0392(17) Uani 1 1 d . . . . .
H46 H 0.703318 0.556906 0.145558 0.047 Uiso 1 1 calc R U . . .
C47 C 0.6258(5) 0.3975(4) 0.1735(4) 0.0362(16) Uani 1 1 d . . . . .
C48 C 0.5634(5) 0.3128(4) 0.1819(4) 0.0341(16) Uani 1 1 d . . . . .
C49 C 0.6159(5) 0.2600(4) 0.2139(4) 0.0396(17) Uani 1 1 d . . . . .
C50 C 0.7221(6) 0.2887(5) 0.2363(5) 0.050(2) Uani 1 1 d . . . . .
H50 H 0.754059 0.251082 0.256076 0.060 Uiso 1 1 calc R U . . .
C51 C 0.7828(6) 0.3707(5) 0.2306(6) 0.063(2) Uani 1 1 d . . . . .
C52 C 0.7322(6) 0.4228(5) 0.1977(5) 0.055(2) Uani 1 1 d . . . . .
H52 H 0.773361 0.478790 0.191646 0.066 Uiso 1 1 calc R U . . .
C53 C 0.9002(7) 0.4056(8) 0.2593(11) 0.119(5) Uani 1 1 d . . . . .
C54 C 0.9433(9) 0.4893(9) 0.3047(12) 0.171(8) Uani 1 1 d . . . . .
H54A H 0.998814 0.501915 0.349068 0.205 Uiso 1 1 calc R U . . .
H54B H 0.916025 0.531331 0.290075 0.205 Uiso 1 1 calc R U . . .
C55 C 0.9415(9) 0.3426(10) 0.2815(15) 0.227(12) Uani 1 1 d . . . . .
H55A H 0.996963 0.355388 0.325875 0.272 Uiso 1 1 calc R U . . .
H55B H 0.913456 0.287956 0.251939 0.272 Uiso 1 1 calc R U . . .
C56 C 0.9362(13) 0.4254(16) 0.180(2) 0.295(17) Uani 1 1 d . . . . .
H56A H 0.950884 0.377720 0.158323 0.442 Uiso 1 1 calc R U . . .
H56B H 0.998804 0.476488 0.190499 0.442 Uiso 1 1 calc R U . . .
H56C H 0.881800 0.434584 0.142786 0.442 Uiso 1 1 calc R U . . .
C57 C 0.4540(5) 0.2826(4) 0.1600(3) 0.0306(15) Uani 1 1 d . . . . .
C58 C 0.4033(5) 0.3342(4) 0.1278(4) 0.0312(15) Uani 1 1 d . . . . .
C59 C 0.2952(5) 0.3009(4) 0.1036(4) 0.0421(18) Uani 1 1 d . . . . .
H59 H 0.261640 0.335799 0.079810 0.051 Uiso 1 1 calc R U . . .
C60 C 0.2357(5) 0.2189(4) 0.1132(4) 0.0409(17) Uani 1 1 d . . . . .
C61 C 0.2858(5) 0.1684(4) 0.1471(4) 0.0368(17) Uani 1 1 d . . . . .
H61 H 0.246271 0.112830 0.155626 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3925(5) 0.1971(4) 0.1687(3) 0.0342(16) Uani 1 1 d . . . . .
C63 C 0.1169(6) 0.1852(5) 0.0824(5) 0.057(2) Uani 1 1 d . . . . .
C64 C 0.0959(6) 0.1724(6) -0.0093(5) 0.076(3) Uani 1 1 d . . . . .
H64A H 0.021399 0.151363 -0.030467 0.114 Uiso 1 1 calc R U . . .
H64B H 0.124284 0.131231 -0.026896 0.114 Uiso 1 1 calc R U . . .
H64C H 0.128770 0.226439 -0.028577 0.114 Uiso 1 1 calc R U . . .
C65 C 0.0623(7) 0.0980(6) 0.1055(6) 0.090(3) Uani 1 1 d . . . . .
H65A H -0.012148 0.080129 0.085024 0.136 Uiso 1 1 calc R U . . .
H65B H 0.075930 0.100530 0.163388 0.136 Uiso 1 1 calc R U . . .
H65C H 0.087927 0.057235 0.082981 0.136 Uiso 1 1 calc R U . . .
C66 C 0.0707(7) 0.2457(7) 0.1130(7) 0.097(4) Uani 1 1 d . . . . .
H66A H 0.110992 0.303511 0.104942 0.146 Uiso 1 1 calc R U . . .
H66B H 0.072025 0.242854 0.169665 0.146 Uiso 1 1 calc R U . . .
H66C H -0.000685 0.229949 0.084186 0.146 Uiso 1 1 calc R U . . .
C67 C 0.5500(5) 0.1732(4) 0.2185(4) 0.0361(16) Uani 1 1 d . . . . .
C68 C 0.4475(5) 0.1457(4) 0.1977(4) 0.0327(16) Uani 1 1 d . . . . .
C69 C 0.7274(17) 0.7414(12) 0.3901(14) 0.174(7) Uiso 1 1 d . . . . .
H69 H 0.663610 0.713899 0.405282 0.208 Uiso 1 1 calc R U . . .
C70 C 0.7291(13) 0.7265(14) 0.3085(9) 0.185(8) Uani 1 1 d . . . . .
H70 H 0.673934 0.726058 0.268010 0.222 Uiso 1 1 calc R U . . .
O1 O 0.5077(4) 0.9713(3) 0.7950(2) 0.0466(13) Uani 1 1 d . . . . .
O2 O 0.5420(4) 0.8243(3) -0.0054(3) 0.0506(13) Uani 1 1 d . . . . .
C71 C 0.0588(16) 0.7462(18) 0.4646(12) 0.221(11) Uani 1 1 d . . . . .
H71A H -0.002152 0.717884 0.421260 0.265 Uiso 1 1 calc R U . . .
H71B H 0.034602 0.749762 0.514622 0.265 Uiso 1 1 calc R U . . .
C72 C 0.3450(6) 0.9686(5) 1.0150(5) 0.061(2) Uani 1 1 d . . . . .
H72A H 0.397815 1.026530 1.026038 0.073 Uiso 1 1 calc R U . . .
H72B H 0.362196 0.936429 1.057890 0.073 Uiso 1 1 calc R U . . .
C73 C 0.3513(6) 0.9243(4) 0.9316(4) 0.0460(19) Uani 1 1 d . U . . .
H73A H 0.415500 0.912124 0.937447 0.055 Uiso 1 1 calc R U . . .
H73B H 0.351092 0.962265 0.890197 0.055 Uiso 1 1 calc R U . . .
C74 C 0.0373(12) 0.4851(13) 0.0240(13) 0.181(8) Uani 1 1 d . . . . .
H74A H -0.001166 0.428934 0.038424 0.217 Uiso 1 1 calc R U . . .
H74B H 0.069090 0.524273 0.073879 0.217 Uiso 1 1 calc R U . . .
Cl1 Cl 0.22374(19) 0.97474(17) 1.01777(15) 0.0863(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2435(3) 0.8302(2) 0.90529(19) 0.1213(12) Uani 1 1 d . . . . .
Cl4 Cl 0.1281(3) 0.8473(3) 0.4446(2) 0.1341(14) Uani 1 1 d . . . . .
Cl5 Cl 0.8392(3) 0.7085(3) 0.2848(2) 0.1580(17) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 C1 C67 99.9(5) . 2_666 ?
O1 C1 C2 99.0(5) . . ?
C67 C1 C2 104.1(5) 2_666 . ?
O1 C1 H1 117.0 . . ?
C67 C1 H1 117.0 2_666 . ?
C2 C1 H1 117.0 . . ?
C3 C8 C7 118.5(6) . . ?
C3 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C10 C9 C6 122.4(6) . . ?
C10 C9 H9 118.8 . . ?
C6 C9 H9 118.8 . . ?
C12 C11 C10 118.6(6) . . ?
C12 C11 C13 121.6(6) . . ?
C10 C11 C13 119.7(5) . . ?
C11 C12 C7 122.2(6) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
C18 C13 C14 118.3(6) . . ?
C18 C13 C11 122.6(6) . . ?
C14 C13 C11 119.1(6) . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 C24 120.5(6) . . ?
C13 C14 C24 120.9(6) . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 C33 122.3(6) . . ?
C14 C15 C33 117.4(6) . . ?
C15 C16 C17 122.6(6) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C9 C10 C11 119.0(6) . . ?
C9 C10 C23 121.9(6) . . ?
C11 C10 C23 119.1(6) . . ?
C5 C2 C3 121.8(6) . . ?
C5 C2 C1 131.9(7) . . ?
C3 C2 C1 106.3(5) . . ?
C16 C17 C18 115.3(7) . . ?
C16 C17 C19 121.2(7) . . ?
C18 C17 C19 123.4(6) . . ?
C13 C18 C17 124.7(6) . . ?
C13 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
C17 C19 C22 112.4(7) . . ?
C17 C19 C20 113.1(7) . . ?
C22 C19 C20 108.3(9) . . ?
C17 C19 C21 107.0(7) . . ?
C22 C19 C21 106.9(9) . . ?
C20 C19 C21 108.9(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C3 C2 122.3(6) . . ?
C8 C3 C4 135.1(7) . . ?
C2 C3 C4 102.5(6) . . ?
O1 C4 C3 100.7(5) . . ?
O1 C4 C68 99.5(5) . 2_666 ?
C3 C4 C68 105.7(5) . 2_666 ?
O1 C4 H4 116.2 . . ?
C3 C4 H4 116.2 . . ?
C68 C4 H4 116.2 2_666 . ?
C2 C5 C6 117.4(6) . . ?
C2 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C7 C6 C9 118.2(6) . . ?
C7 C6 C5 121.1(6) . . ?
C9 C6 C5 120.7(6) . . ?
C6 C7 C12 119.5(6) . . ?
C6 C7 C8 118.9(6) . . ?
C12 C7 C8 121.5(6) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.7(5) . . ?
C24 C23 C10 120.5(6) . . ?
C28 C23 C10 120.8(6) . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 C14 120.2(5) . . ?
C25 C24 C14 119.9(6) . . ?
C26 C25 C34 124.3(6) . . ?
C26 C25 C24 118.8(6) . . ?
C34 C25 C24 116.9(6) . . ?
C27 C26 C25 123.3(6) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C26 C27 C28 117.2(6) . . ?
C26 C27 C29 124.2(6) . . ?
C28 C27 C29 118.6(6) . . ?
C23 C28 C27 122.1(6) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C27 C29 C32 110.6(6) . . ?
C27 C29 C30 111.3(6) . . ?
C32 C29 C30 107.8(7) . . ?
C27 C29 C31 110.3(6) . . ?
C32 C29 C31 108.8(7) . . ?
C30 C29 C31 108.0(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C15 121.1(6) . . ?
C34 C33 C35 105.8(6) . . ?
C15 C33 C35 131.8(7) . . ?
C33 C34 C25 123.9(6) . . ?
C33 C34 C36 104.7(6) . . ?
C25 C34 C36 129.8(7) . . ?
O2 C35 C33 100.5(6) . . ?
O2 C35 C37 101.2(5) . . ?
C33 C35 C37 103.3(5) . . ?
O2 C35 H35 116.4 . . ?
C33 C35 H35 116.4 . . ?
C37 C35 H35 116.4 . . ?
O2 C36 C38 101.5(6) . . ?
O2 C36 C34 100.3(5) . . ?
C38 C36 C34 102.0(5) . . ?
O2 C36 H36 116.8 . . ?
C38 C36 H36 116.8 . . ?
C34 C36 H36 116.8 . . ?
C42 C37 C38 121.3(6) . . ?
C42 C37 C35 133.6(7) . . ?
C38 C37 C35 104.5(6) . . ?
C39 C38 C37 122.7(7) . . ?
C39 C38 C36 132.8(7) . . ?
C37 C38 C36 104.1(6) . . ?
C38 C39 C40 118.9(7) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C43 C40 C41 118.4(6) . . ?
C43 C40 C39 122.6(7) . . ?
C41 C40 C39 118.9(6) . . ?
C46 C41 C40 117.9(6) . . ?
C46 C41 C42 122.4(7) . . ?
C40 C41 C42 119.6(6) . . ?
C37 C42 C41 118.5(7) . . ?
C37 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C44 C43 C40 123.5(6) . . ?
C44 C43 H43 118.2 . . ?
C40 C43 H43 118.2 . . ?
C43 C44 C45 119.0(6) . . ?
C43 C44 C58 122.5(6) . . ?
C45 C44 C58 118.6(6) . . ?
C46 C45 C44 118.3(6) . . ?
C46 C45 C47 121.3(6) . . ?
C44 C45 C47 120.4(6) . . ?
C41 C46 C45 122.8(6) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C52 C47 C48 118.1(6) . . ?
C52 C47 C45 123.4(6) . . ?
C48 C47 C45 118.4(6) . . ?
C57 C48 C49 121.3(6) . . ?
C57 C48 C47 121.6(6) . . ?
C49 C48 C47 117.1(6) . . ?
C50 C49 C48 122.0(6) . . ?
C50 C49 C67 122.5(7) . . ?
C48 C49 C67 115.5(6) . . ?
C51 C50 C49 121.5(7) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C52 117.1(7) . . ?
C50 C51 C53 122.6(8) . . ?
C52 C51 C53 120.4(7) . . ?
C47 C52 C51 124.2(7) . . ?
C47 C52 H52 117.9 . . ?
C51 C52 H52 117.9 . . ?
C55 C53 C54 119.8(14) . . ?
C55 C53 C51 113.7(9) . . ?
C54 C53 C51 115.2(10) . . ?
C55 C53 C56 101.5(15) . . ?
C54 C53 C56 101.2(14) . . ?
C51 C53 C56 101.2(13) . . ?
C53 C54 H54A 120.0 . . ?
C53 C54 H54B 120.0 . . ?
H54A C54 H54B 120.0 . . ?
C53 C55 H55A 120.0 . . ?
C53 C55 H55B 120.0 . . ?
H55A C55 H55B 120.0 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C48 121.0(5) . . ?
C58 C57 C62 118.2(6) . . ?
C48 C57 C62 120.8(6) . . ?
C57 C58 C59 119.4(6) . . ?
C57 C58 C44 120.0(5) . . ?
C59 C58 C44 120.6(6) . . ?
C60 C59 C58 122.5(6) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C61 C60 C59 118.1(6) . . ?
C61 C60 C63 122.1(6) . . ?
C59 C60 C63 119.7(6) . . ?
C60 C61 C62 121.5(6) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C68 123.5(6) . . ?
C61 C62 C57 120.3(6) . . ?
C68 C62 C57 116.2(6) . . ?
C66 C63 C65 108.5(8) . . ?
C66 C63 C64 111.8(8) . . ?
C65 C63 C64 104.9(7) . . ?
C66 C63 C60 110.9(7) . . ?
C65 C63 C60 112.9(7) . . ?
C64 C63 C60 107.7(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C49 122.5(6) . . ?
C68 C67 C1 106.8(6) . 2_666 ?
C49 C67 C1 130.4(6) . 2_666 ?
C67 C68 C62 123.6(6) . . ?
C67 C68 C4 105.4(6) . 2_666 ?
C62 C68 C4 130.7(6) . 2_666 ?
Cl7 C69 C70 126.9(18) . . ?
Cl7 C69 H69 116.5 . . ?
C70 C69 H69 116.5 . . ?
C69 C70 Cl5 117.7(13) . . ?
C69 C70 H70 121.1 . . ?
Cl5 C70 H70 121.1 . . ?
C4 O1 C1 96.4(5) . . ?
C36 O2 C35 96.6(5) . . ?
Cl4 C71 Cl9 108.0(11) . . ?
Cl4 C71 H71A 110.1 . . ?
Cl9 C71 H71A 110.1 . . ?
Cl4 C71 H71B 110.1 . . ?
Cl9 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C73 C72 Cl1 114.4(5) . . ?
C73 C72 H72A 108.7 . . ?
Cl1 C72 H72A 108.7 . . ?
C73 C72 H72B 108.7 . . ?
Cl1 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
C72 C73 Cl2 107.5(5) . . ?
C72 C73 H73A 110.2 . . ?
Cl2 C73 H73A 110.2 . . ?
C72 C73 H73B 110.2 . . ?
Cl2 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
C74 C74 Cl6 116(2) 2_565 . ?
C74 C74 H74A 108.2 2_565 . ?
Cl6 C74 H74A 108.2 . . ?
C74 C74 H74B 108.2 2_565 . ?
Cl6 C74 H74B 108.2 . . ?
H74A C74 H74B 107.3 . . ?
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 O1 1.466(8) . ?
C1 C67 1.519(9) 2_666 ?
C1 C2 1.529(9) . ?
C1 H1 1.0000 . ?
Cl6 C74 1.728(16) . ?
Cl7 C69 1.36(2) . ?
Cl9 C71 1.86(2) . ?
C8 C3 1.332(9) . ?
C8 C7 1.458(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(9) . ?
C9 C6 1.411(9) . ?
C9 H9 0.9500 . ?
C11 C12 1.379(9) . ?
C11 C10 1.437(9) . ?
C11 C13 1.468(9) . ?
C12 C7 1.411(9) . ?
C12 H12 0.9500 . ?
C13 C18 1.378(9) . ?
C13 C14 1.426(8) . ?
C14 C15 1.421(9) . ?
C14 C24 1.444(9) . ?
C15 C16 1.392(9) . ?
C15 C33 1.429(9) . ?
C16 C17 1.402(9) . ?
C16 H16 0.9500 . ?
C10 C23 1.473(8) . ?
C2 C5 1.367(9) . ?
C2 C3 1.422(10) . ?
C17 C18 1.420(10) . ?
C17 C19 1.484(11) . ?
C18 H18 0.9500 . ?
C19 C22 1.504(12) . ?
C19 C20 1.515(13) . ?
C19 C21 1.565(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C4 1.533(9) . ?
C4 O1 1.464(9) . ?
C4 C68 1.541(9) 2_666 ?
C4 H4 1.0000 . ?
C5 C6 1.431(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.400(9) . ?
C23 C28 1.413(9) . ?
C24 C25 1.429(8) . ?
C25 C26 1.391(9) . ?
C25 C34 1.408(9) . ?
C26 C27 1.378(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.416(9) . ?
C27 C29 1.519(10) . ?
C28 H28 0.9500 . ?
C29 C32 1.527(11) . ?
C29 C30 1.546(10) . ?
C29 C31 1.565(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.354(10) . ?
C33 C35 1.518(9) . ?
C34 C36 1.556(9) . ?
C35 O2 1.456(8) . ?
C35 C37 1.521(9) . ?
C35 H35 1.0000 . ?
C36 O2 1.442(9) . ?
C36 C38 1.527(10) . ?
C36 H36 1.0000 . ?
C37 C42 1.360(10) . ?
C37 C38 1.410(10) . ?
C38 C39 1.351(9) . ?
C39 C40 1.438(9) . ?
C39 H39 0.9500 . ?
C40 C43 1.389(9) . ?
C40 C41 1.434(9) . ?
C41 C46 1.393(9) . ?
C41 C42 1.450(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.361(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.427(9) . ?
C44 C58 1.502(8) . ?
C45 C46 1.396(9) . ?
C45 C47 1.474(9) . ?
C46 H46 0.9500 . ?
C47 C52 1.391(10) . ?
C47 C48 1.433(9) . ?
C48 C57 1.422(9) . ?
C48 C49 1.428(9) . ?
C49 C50 1.383(10) . ?
C49 C67 1.460(9) . ?
C50 C51 1.378(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.404(11) . ?
C51 C53 1.532(13) . ?
C52 H52 0.9500 . ?
C53 C55 1.429(17) . ?
C53 C54 1.455(18) . ?
C53 C56 1.55(3) . ?
C54 H54A 0.9500 . ?
C54 H54B 0.9500 . ?
C55 H55A 0.9500 . ?
C55 H55B 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.394(9) . ?
C57 C62 1.442(8) . ?
C58 C59 1.407(9) . ?
C59 C60 1.391(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(9) . ?
C60 C63 1.555(10) . ?
C61 C62 1.386(9) . ?
C61 H61 0.9500 . ?
C62 C68 1.417(9) . ?
C63 C66 1.516(13) . ?
C63 C65 1.526(11) . ?
C63 C64 1.548(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.333(9) . ?
C69 C70 1.42(2) . ?
C69 H69 0.9500 . ?
C70 Cl5 1.799(18) . ?
C70 H70 0.9500 . ?
C71 Cl4 1.74(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.621(11) . ?
C72 Cl1 1.764(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 Cl2 1.751(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C74 1.47(3) 2_565 ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
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
C10 C11 C12 C7 -3.1(10) . . . . ?
C13 C11 C12 C7 179.2(6) . . . . ?
C12 C11 C13 C18 -8.9(10) . . . . ?
C10 C11 C13 C18 173.4(6) . . . . ?
C12 C11 C13 C14 170.4(6) . . . . ?
C10 C11 C13 C14 -7.3(9) . . . . ?
C18 C13 C14 C15 4.9(9) . . . . ?
C11 C13 C14 C15 -174.4(5) . . . . ?
C18 C13 C14 C24 -174.5(6) . . . . ?
C11 C13 C14 C24 6.2(9) . . . . ?
C13 C14 C15 C16 -3.9(9) . . . . ?
C24 C14 C15 C16 175.5(6) . . . . ?
C13 C14 C15 C33 176.4(6) . . . . ?
C24 C14 C15 C33 -4.2(8) . . . . ?
C14 C15 C16 C17 0.3(10) . . . . ?
C33 C15 C16 C17 180.0(6) . . . . ?
C6 C9 C10 C11 -2.4(10) . . . . ?
C6 C9 C10 C23 176.3(6) . . . . ?
C12 C11 C10 C9 3.3(9) . . . . ?
C13 C11 C10 C9 -178.9(6) . . . . ?
C12 C11 C10 C23 -175.4(6) . . . . ?
C13 C11 C10 C23 2.4(9) . . . . ?
O1 C1 C2 C5 -147.7(7) . . . . ?
C67 C1 C2 C5 109.6(8) 2_666 . . . ?
O1 C1 C2 C3 33.7(6) . . . . ?
C67 C1 C2 C3 -69.0(6) 2_666 . . . ?
C15 C16 C17 C18 2.1(10) . . . . ?
C15 C16 C17 C19 -175.3(7) . . . . ?
C14 C13 C18 C17 -2.6(10) . . . . ?
C11 C13 C18 C17 176.7(6) . . . . ?
C16 C17 C18 C13 -0.9(10) . . . . ?
C19 C17 C18 C13 176.4(7) . . . . ?
C16 C17 C19 C22 -160.9(9) . . . . ?
C18 C17 C19 C22 21.9(12) . . . . ?
C16 C17 C19 C20 -37.9(11) . . . . ?
C18 C17 C19 C20 144.9(8) . . . . ?
C16 C17 C19 C21 82.0(10) . . . . ?
C18 C17 C19 C21 -95.2(9) . . . . ?
C7 C8 C3 C2 0.8(9) . . . . ?
C7 C8 C3 C4 177.4(7) . . . . ?
C5 C2 C3 C8 -0.7(10) . . . . ?
C1 C2 C3 C8 178.1(6) . . . . ?
C5 C2 C3 C4 -178.2(6) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C8 C3 C4 O1 148.0(7) . . . . ?
C2 C3 C4 O1 -35.0(6) . . . . ?
C8 C3 C4 C68 -108.8(8) . . . 2_666 ?
C2 C3 C4 C68 68.2(7) . . . 2_666 ?
C3 C2 C5 C6 1.1(9) . . . . ?
C1 C2 C5 C6 -177.3(6) . . . . ?
C10 C9 C6 C7 1.1(10) . . . . ?
C10 C9 C6 C5 -179.4(6) . . . . ?
C2 C5 C6 C7 -1.8(9) . . . . ?
C2 C5 C6 C9 178.7(6) . . . . ?
C9 C6 C7 C12 -0.8(9) . . . . ?
C5 C6 C7 C12 179.7(6) . . . . ?
C9 C6 C7 C8 -178.5(6) . . . . ?
C5 C6 C7 C8 2.0(9) . . . . ?
C11 C12 C7 C6 1.9(10) . . . . ?
C11 C12 C7 C8 179.5(6) . . . . ?
C3 C8 C7 C6 -1.5(9) . . . . ?
C3 C8 C7 C12 -179.2(6) . . . . ?
C9 C10 C23 C24 -174.7(6) . . . . ?
C11 C10 C23 C24 4.0(9) . . . . ?
C9 C10 C23 C28 4.8(9) . . . . ?
C11 C10 C23 C28 -176.5(6) . . . . ?
C28 C23 C24 C25 -3.3(9) . . . . ?
C10 C23 C24 C25 176.3(6) . . . . ?
C28 C23 C24 C14 175.2(6) . . . . ?
C10 C23 C24 C14 -5.2(9) . . . . ?
C15 C14 C24 C23 -179.3(5) . . . . ?
C13 C14 C24 C23 0.1(9) . . . . ?
C15 C14 C24 C25 -0.9(9) . . . . ?
C13 C14 C24 C25 178.5(6) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C14 C24 C25 C26 -177.0(6) . . . . ?
C23 C24 C25 C34 -177.6(5) . . . . ?
C14 C24 C25 C34 3.9(8) . . . . ?
C34 C25 C26 C27 179.5(6) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C25 C26 C27 C28 -0.5(10) . . . . ?
C25 C26 C27 C29 177.1(7) . . . . ?
C24 C23 C28 C27 3.3(9) . . . . ?
C10 C23 C28 C27 -176.3(6) . . . . ?
C26 C27 C28 C23 -1.4(10) . . . . ?
C29 C27 C28 C23 -179.1(6) . . . . ?
C26 C27 C29 C32 -114.9(8) . . . . ?
C28 C27 C29 C32 62.6(9) . . . . ?
C26 C27 C29 C30 4.8(10) . . . . ?
C28 C27 C29 C30 -177.7(7) . . . . ?
C26 C27 C29 C31 124.6(8) . . . . ?
C28 C27 C29 C31 -57.8(9) . . . . ?
C16 C15 C33 C34 -173.4(6) . . . . ?
C14 C15 C33 C34 6.3(9) . . . . ?
C16 C15 C33 C35 21.7(10) . . . . ?
C14 C15 C33 C35 -158.6(6) . . . . ?
C15 C33 C34 C25 -3.3(10) . . . . ?
C35 C33 C34 C25 165.0(6) . . . . ?
C15 C33 C34 C36 -169.8(6) . . . . ?
C35 C33 C34 C36 -1.5(7) . . . . ?
C26 C25 C34 C33 179.0(6) . . . . ?
C24 C25 C34 C33 -1.9(9) . . . . ?
C26 C25 C34 C36 -18.1(11) . . . . ?
C24 C25 C34 C36 161.0(6) . . . . ?
C34 C33 C35 O2 34.3(6) . . . . ?
C15 C33 C35 O2 -159.1(6) . . . . ?
C34 C33 C35 C37 -70.0(7) . . . . ?
C15 C33 C35 C37 96.5(8) . . . . ?
C33 C34 C36 O2 -32.1(7) . . . . ?
C25 C34 C36 O2 162.5(6) . . . . ?
C33 C34 C36 C38 72.2(7) . . . . ?
C25 C34 C36 C38 -93.2(8) . . . . ?
O2 C35 C37 C42 155.5(7) . . . . ?
C33 C35 C37 C42 -100.8(9) . . . . ?
O2 C35 C37 C38 -33.1(6) . . . . ?
C33 C35 C37 C38 70.7(6) . . . . ?
C42 C37 C38 C39 -1.3(10) . . . . ?
C35 C37 C38 C39 -174.0(6) . . . . ?
C42 C37 C38 C36 172.9(6) . . . . ?
C35 C37 C38 C36 0.1(6) . . . . ?
O2 C36 C38 C39 -153.4(7) . . . . ?
C34 C36 C38 C39 103.2(8) . . . . ?
O2 C36 C38 C37 33.3(6) . . . . ?
C34 C36 C38 C37 -70.1(7) . . . . ?
C37 C38 C39 C40 1.9(10) . . . . ?
C36 C38 C39 C40 -170.4(6) . . . . ?
C38 C39 C40 C43 179.1(6) . . . . ?
C38 C39 C40 C41 -1.3(9) . . . . ?
C43 C40 C41 C46 -2.7(9) . . . . ?
C39 C40 C41 C46 177.7(6) . . . . ?
C43 C40 C41 C42 179.8(6) . . . . ?
C39 C40 C41 C42 0.2(9) . . . . ?
C38 C37 C42 C41 0.0(9) . . . . ?
C35 C37 C42 C41 170.3(6) . . . . ?
C46 C41 C42 C37 -177.0(6) . . . . ?
C40 C41 C42 C37 0.4(9) . . . . ?
C41 C40 C43 C44 4.2(9) . . . . ?
C39 C40 C43 C44 -176.3(6) . . . . ?
C40 C43 C44 C45 -2.8(9) . . . . ?
C40 C43 C44 C58 177.3(6) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C58 C44 C45 C46 180.0(6) . . . . ?
C43 C44 C45 C47 -178.4(6) . . . . ?
C58 C44 C45 C47 1.5(9) . . . . ?
C40 C41 C46 C45 0.1(10) . . . . ?
C42 C41 C46 C45 177.6(6) . . . . ?
C44 C45 C46 C41 1.2(10) . . . . ?
C47 C45 C46 C41 179.7(6) . . . . ?
C46 C45 C47 C52 1.5(10) . . . . ?
C44 C45 C47 C52 179.9(6) . . . . ?
C46 C45 C47 C48 -179.6(6) . . . . ?
C44 C45 C47 C48 -1.2(9) . . . . ?
C52 C47 C48 C57 178.7(6) . . . . ?
C45 C47 C48 C57 -0.3(9) . . . . ?
C52 C47 C48 C49 -0.8(9) . . . . ?
C45 C47 C48 C49 -179.8(6) . . . . ?
C57 C48 C49 C50 -179.2(6) . . . . ?
C47 C48 C49 C50 0.3(9) . . . . ?
C57 C48 C49 C67 2.9(9) . . . . ?
C47 C48 C49 C67 -177.5(5) . . . . ?
C48 C49 C50 C51 1.6(11) . . . . ?
C67 C49 C50 C51 179.3(7) . . . . ?
C49 C50 C51 C52 -2.8(12) . . . . ?
C49 C50 C51 C53 176.5(10) . . . . ?
C48 C47 C52 C51 -0.5(12) . . . . ?
C45 C47 C52 C51 178.4(7) . . . . ?
C50 C51 C52 C47 2.3(13) . . . . ?
C53 C51 C52 C47 -177.0(10) . . . . ?
C50 C51 C53 C55 8(2) . . . . ?
C52 C51 C53 C55 -172.3(14) . . . . ?
C50 C51 C53 C54 -135.3(13) . . . . ?
C52 C51 C53 C54 44.0(19) . . . . ?
C50 C51 C53 C56 116.4(13) . . . . ?
C52 C51 C53 C56 -64.2(16) . . . . ?
C49 C48 C57 C58 -179.1(6) . . . . ?
C47 C48 C57 C58 1.4(9) . . . . ?
C49 C48 C57 C62 -0.7(9) . . . . ?
C47 C48 C57 C62 179.8(6) . . . . ?
C48 C57 C58 C59 177.2(6) . . . . ?
C62 C57 C58 C59 -1.2(9) . . . . ?
C48 C57 C58 C44 -1.0(9) . . . . ?
C62 C57 C58 C44 -179.4(5) . . . . ?
C43 C44 C58 C57 179.5(6) . . . . ?
C45 C44 C58 C57 -0.4(8) . . . . ?
C43 C44 C58 C59 1.3(9) . . . . ?
C45 C44 C58 C59 -178.6(6) . . . . ?
C57 C58 C59 C60 2.5(10) . . . . ?
C44 C58 C59 C60 -179.3(6) . . . . ?
C58 C59 C60 C61 -0.9(10) . . . . ?
C58 C59 C60 C63 -177.8(6) . . . . ?
C59 C60 C61 C62 -2.0(10) . . . . ?
C63 C60 C61 C62 174.9(6) . . . . ?
C60 C61 C62 C68 -175.0(6) . . . . ?
C60 C61 C62 C57 3.2(9) . . . . ?
C58 C57 C62 C61 -1.5(9) . . . . ?
C48 C57 C62 C61 -179.9(6) . . . . ?
C58 C57 C62 C68 176.8(5) . . . . ?
C48 C57 C62 C68 -1.6(8) . . . . ?
C61 C60 C63 C66 131.4(8) . . . . ?
C59 C60 C63 C66 -51.8(10) . . . . ?
C61 C60 C63 C65 9.4(11) . . . . ?
C59 C60 C63 C65 -173.8(7) . . . . ?
C61 C60 C63 C64 -106.0(8) . . . . ?
C59 C60 C63 C64 70.9(9) . . . . ?
C50 C49 C67 C68 179.2(7) . . . . ?
C48 C49 C67 C68 -3.0(9) . . . . ?
C50 C49 C67 C1 6.0(11) . . . 2_666 ?
C48 C49 C67 C1 -176.2(6) . . . 2_666 ?
C49 C67 C68 C62 0.6(10) . . . . ?
C1 C67 C68 C62 175.3(5) 2_666 . . . ?
C49 C67 C68 C4 -173.7(5) . . . 2_666 ?
C1 C67 C68 C4 0.9(6) 2_666 . . 2_666 ?
C61 C62 C68 C67 179.9(6) . . . . ?
C57 C62 C68 C67 1.7(9) . . . . ?
C61 C62 C68 C4 -7.3(10) . . . 2_666 ?
C57 C62 C68 C4 174.5(6) . . . 2_666 ?
Cl7 C69 C70 Cl5 42(3) . . . . ?
C3 C4 O1 C1 55.8(5) . . . . ?
C68 C4 O1 C1 -52.3(5) 2_666 . . . ?
C67 C1 O1 C4 52.0(5) 2_666 . . . ?
C2 C1 O1 C4 -54.2(5) . . . . ?
C38 C36 O2 C35 -52.8(5) . . . . ?
C34 C36 O2 C35 51.9(6) . . . . ?
C33 C35 O2 C36 -53.2(6) . . . . ?
C37 C35 O2 C36 52.8(6) . . . . ?
Cl1 C72 C73 Cl2 -48.2(7) . . . . ?
