#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:49:52 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567619.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_1567619
loop_
_publ_author_name
'Karak, Pirudhan'
'Choudhury, Joyanta'
_publ_section_title
;
 Conformationally flexible heterohelicenes as stimuli-controlled soft
 molecular springs
;
_journal_issue                   37
_journal_name_full               'Chemical Science'
_journal_page_first              11163
_journal_page_last               11173
_journal_paper_doi               10.1039/D2SC04006A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C55 H45 N5, 2(C H2 Cl2)'
_chemical_formula_sum            'C57 H49 Cl4 N5'
_chemical_formula_weight         945.81
_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     dual
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.674(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0926(14)
_cell_length_b                   16.4670(12)
_cell_length_c                   17.5046(13)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.47
_cell_volume                     4512.3(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            98282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         2.153
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.9467.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10026
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0789
_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)+(0.0428P)²+13.4405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6498
_reflns_number_total             10026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04006a2.cif
_cod_data_source_block           f1_a
_cod_depositor_comments
'Adding full bibliography for 1567617--1567621.cif.'
_cod_database_code               1567619
_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_max   0.988
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C28 \\sim Cl3A-C28A
 with sigma of 0.02
 Cl1-C28 \\sim Cl1A-C28A
 with sigma of 0.02
 Cl3-Cl1 \\sim Cl3A-Cl1A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 Cl1, Cl3, C28, H28A, H28B, Cl3A, C28A, H28D, Cl1A, H28C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(Cl3A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl1)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C014(H01C,H01D), C01H(H01E,H01F), C01I(H01G,H01H), C01J(H01I,
 H01J), C01M(H01K,H01L), C01O(H01P,H01Q), C01Q(H01U,H01V), C29(H29A,H29B),
 C28(H28A,H28B), C28A(H28C,H28D)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C6(H6), C43(H43), C19(H19), C41(H41), C20(H20), C36(H36), C14(H14),
 C17(H17), C16(H16), C34(H34), C13(H13), C12(H12), C42(H42), C35(H35), C38(H38),
  C39(H39)
5.c Idealised Me refined as rotating group:
 C01N(H01M,H01N,H01O), C01P(H01R,H01S,H01T), C01R(H01W,H01X,H01Y), C01S(H01Z,H,
 HA)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N5 N 0.45567(16) 0.40961(15) 0.23436(16) 0.0121(6) Uani 1 1 d . . . . .
N2 N 0.37273(17) 0.45084(16) -0.04368(16) 0.0133(6) Uani 1 1 d . . . . .
N1 N 0.39134(16) 0.43186(15) 0.09056(16) 0.0117(6) Uani 1 1 d . . . . .
N4 N 0.56551(17) 0.39318(16) 0.51891(16) 0.0152(6) Uani 1 1 d . . . . .
N3 N 0.52468(16) 0.39119(16) 0.37911(16) 0.0129(6) Uani 1 1 d . . . . .
C23 C 0.43123(19) 0.66635(19) 0.0211(2) 0.0135(7) Uani 1 1 d . . . . .
C2 C 0.39793(19) 0.52214(19) 0.00048(19) 0.0138(7) Uani 1 1 d . . . . .
C4 C 0.40828(19) 0.38119(18) 0.15923(19) 0.0116(6) Uani 1 1 d . . . . .
C8 C 0.4721(2) 0.36157(19) 0.29996(19) 0.0127(7) Uani 1 1 d . . . . .
C7 C 0.4359(2) 0.28356(19) 0.2947(2) 0.0134(7) Uani 1 1 d . . . . .
C11 C 0.41779(19) 0.58362(19) 0.13598(19) 0.0129(7) Uani 1 1 d . . . . .
C31 C 0.57179(19) 0.46376(19) 0.40824(19) 0.0129(7) Uani 1 1 d . . . . .
C24 C 0.4344(2) 0.65916(19) 0.1046(2) 0.0145(7) Uani 1 1 d . . . . .
C22 C 0.40941(19) 0.59832(19) -0.03323(19) 0.0133(7) Uani 1 1 d . . . . .
C27 C 0.3684(2) 0.3979(2) 0.01119(19) 0.0145(7) Uani 1 1 d . . . . .
C32 C 0.5933(2) 0.46207(19) 0.49354(19) 0.0136(7) Uani 1 1 d . . . . .
C45 C 0.64808(19) 0.59187(19) 0.4241(2) 0.0141(7) Uani 1 1 d . . . . .
C30 C 0.5245(2) 0.3516(2) 0.45016(19) 0.0144(7) Uani 1 1 d . . . . .
C5 C 0.37640(19) 0.30048(19) 0.14332(19) 0.0137(7) Uani 1 1 d . . . . .
C21 C 0.3995(2) 0.6075(2) -0.1155(2) 0.0160(7) Uani 1 1 d . . . . .
H21 H 0.384184 0.562089 -0.151989 0.019 Uiso 1 1 calc R U . . .
C3 C 0.40754(19) 0.51445(18) 0.08247(19) 0.0123(6) Uani 1 1 d . . . . .
C44 C 0.6033(2) 0.52630(19) 0.36999(19) 0.0137(7) Uani 1 1 d . . . . .
C15 C 0.4506(2) 0.7299(2) 0.1551(2) 0.0168(7) Uani 1 1 d . . . . .
C33 C 0.6396(2) 0.5266(2) 0.54790(19) 0.0148(7) Uani 1 1 d . . . . .
C46 C 0.6658(2) 0.5924(2) 0.5114(2) 0.0155(7) Uani 1 1 d . . . . .
C6 C 0.3891(2) 0.25512(19) 0.2138(2) 0.0147(7) Uani 1 1 d . . . . .
H6 H 0.364947 0.202266 0.207003 0.018 Uiso 1 1 calc R U . . .
C40 C 0.6792(2) 0.6576(2) 0.3912(2) 0.0164(7) Uani 1 1 d . . . . .
C43 C 0.5981(2) 0.5267(2) 0.2883(2) 0.0165(7) Uani 1 1 d . . . . .
H43 H 0.572892 0.481659 0.253095 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4345(2) 0.7492(2) -0.0924(2) 0.0182(7) Uani 1 1 d . . . . .
H19 H 0.443381 0.800179 -0.113158 0.022 Uiso 1 1 calc R U . . .
C10 C 0.33830(19) 0.26864(19) 0.05881(19) 0.0134(7) Uani 1 1 d . . . . .
C9 C 0.3400(2) 0.3150(2) -0.0048(2) 0.0151(7) Uani 1 1 d . . . . .
C26 C 0.4838(2) 0.2740(2) 0.4448(2) 0.0162(7) Uani 1 1 d . . . . .
C41 C 0.6668(2) 0.6570(2) 0.3068(2) 0.0197(7) Uani 1 1 d . . . . .
H41 H 0.684660 0.702014 0.283859 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4120(2) 0.6828(2) -0.1447(2) 0.0180(7) Uani 1 1 d . . . . .
H20 H 0.404864 0.688469 -0.201151 0.022 Uiso 1 1 calc R U . . .
C013 C 0.3146(2) 0.2863(2) -0.09344(19) 0.0164(7) Uani 1 1 d . . . . .
H01A H 0.311370 0.226269 -0.094277 0.020 Uiso 1 1 calc R U . . .
H01B H 0.359882 0.302016 -0.112249 0.020 Uiso 1 1 calc R U . . .
C014 C 0.3051(2) 0.18206(19) 0.0461(2) 0.0160(7) Uani 1 1 d . . . . .
H01C H 0.261046 0.176434 -0.011399 0.019 Uiso 1 1 calc R U . . .
H01D H 0.277324 0.171187 0.085029 0.019 Uiso 1 1 calc R U . . .
C37 C 0.7130(2) 0.6569(2) 0.5634(2) 0.0177(7) Uani 1 1 d . . . . .
C18 C 0.4446(2) 0.74274(19) -0.0090(2) 0.0159(7) Uani 1 1 d . . . . .
C36 C 0.7325(2) 0.6539(2) 0.6491(2) 0.0205(8) Uani 1 1 d . . . . .
H36 H 0.764714 0.696435 0.684348 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4450(2) 0.7254(2) 0.2329(2) 0.0185(7) Uani 1 1 d . . . . .
H14 H 0.457508 0.771872 0.267949 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4656(2) 0.8113(2) 0.0460(2) 0.0195(7) Uani 1 1 d . . . . .
H17 H 0.477505 0.862086 0.027276 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4687(2) 0.8048(2) 0.1240(2) 0.0205(8) Uani 1 1 d . . . . .
H16 H 0.483366 0.851221 0.159192 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6599(2) 0.5258(2) 0.63303(19) 0.0167(7) Uani 1 1 d . . . . .
H34 H 0.642549 0.481450 0.657287 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4425(2) 0.2389(2) 0.3686(2) 0.0174(7) Uani 1 1 d . . . . .
C13 C 0.4216(2) 0.6540(2) 0.2588(2) 0.0198(7) Uani 1 1 d . . . . .
H13 H 0.414572 0.652710 0.309910 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4080(2) 0.5840(2) 0.2113(2) 0.0162(7) Uani 1 1 d . . . . .
H12 H 0.391738 0.535398 0.230321 0.019 Uiso 1 1 calc R U . . .
C42 C 0.6287(2) 0.5909(2) 0.2572(2) 0.0191(7) Uani 1 1 d . . . . .
H42 H 0.623471 0.589503 0.201069 0.023 Uiso 1 1 calc R U . . .
C35 C 0.7054(2) 0.5895(2) 0.6827(2) 0.0207(8) Uani 1 1 d . . . . .
H35 H 0.718001 0.588954 0.740776 0.025 Uiso 1 1 calc R U . . .
C01H C 0.3747(2) 0.1186(2) 0.0601(2) 0.0209(8) Uani 1 1 d . . . . .
H01E H 0.399964 0.126758 0.018707 0.025 Uiso 1 1 calc R U . . .
H01F H 0.420586 0.125925 0.116384 0.025 Uiso 1 1 calc R U . . .
C01I C 0.2293(2) 0.3198(2) -0.1555(2) 0.0222(8) Uani 1 1 d . . . . .
H01G H 0.232159 0.379901 -0.154184 0.027 Uiso 1 1 calc R U . . .
H01H H 0.220964 0.302233 -0.212360 0.027 Uiso 1 1 calc R U . . .
C01J C 0.4866(2) 0.2382(2) 0.5254(2) 0.0190(7) Uani 1 1 d . . . . .
H01I H 0.429329 0.216464 0.515574 0.023 Uiso 1 1 calc R U . . .
H01J H 0.499386 0.282148 0.567293 0.023 Uiso 1 1 calc R U . . .
C38 C 0.7408(2) 0.7222(2) 0.5267(2) 0.0214(8) Uani 1 1 d . . . . .
H38 H 0.770935 0.766403 0.560680 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7251(2) 0.7223(2) 0.4450(2) 0.0200(7) Uani 1 1 d . . . . .
H39 H 0.744942 0.766387 0.422506 0.024 Uiso 1 1 calc R U . . .
C01M C 0.5521(2) 0.1707(2) 0.5615(2) 0.0233(8) Uani 1 1 d . . . . .
H01K H 0.542937 0.144913 0.608303 0.028 Uiso 1 1 calc R U . . .
H01L H 0.542350 0.128798 0.518044 0.028 Uiso 1 1 calc R U . . .
C01N C 0.6435(2) 0.1988(2) 0.5924(2) 0.0251(8) Uani 1 1 d . . . . .
H01M H 0.652869 0.226158 0.547022 0.038 Uiso 1 1 calc R U . . .
H01N H 0.681745 0.151895 0.611361 0.038 Uiso 1 1 calc R U . . .
H01O H 0.655395 0.236747 0.638863 0.038 Uiso 1 1 calc R U . . .
C01O C 0.3981(2) 0.1577(2) 0.3563(2) 0.0246(8) Uani 1 1 d . . . . .
H01P H 0.339485 0.163348 0.312671 0.029 Uiso 1 1 calc R U . . .
H01Q H 0.393139 0.142183 0.408785 0.029 Uiso 1 1 calc R U . . .
C01P C 0.3398(2) 0.0325(2) 0.0521(3) 0.0276(9) Uani 1 1 d . . . . .
H01R H 0.291852 0.026064 -0.002177 0.041 Uiso 1 1 calc R U . . .
H01S H 0.320149 0.022282 0.096698 0.041 Uiso 1 1 calc R U . . .
H01T H 0.384916 -0.006369 0.056691 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.4434(3) 0.0896(2) 0.3311(2) 0.0294(9) Uani 1 1 d . . . . .
H01U H 0.459953 0.109031 0.286208 0.035 Uiso 1 1 calc R U . . .
H01V H 0.496145 0.074455 0.379565 0.035 Uiso 1 1 calc R U . . .
C01R C 0.1527(2) 0.2935(3) -0.1392(2) 0.0316(9) Uani 1 1 d . . . . .
H01W H 0.100424 0.314356 -0.183509 0.047 Uiso 1 1 calc R U . . .
H01X H 0.157528 0.315090 -0.085291 0.047 Uiso 1 1 calc R U . . .
H01Y H 0.150379 0.234091 -0.138207 0.047 Uiso 1 1 calc R U . . .
C01S C 0.3866(3) 0.0154(3) 0.3010(3) 0.0514(13) Uani 1 1 d . . . . .
H01Z H 0.335959 0.029444 0.250921 0.077 Uiso 1 1 calc R U . . .
H H 0.368807 -0.003037 0.344804 0.077 Uiso 1 1 calc R U . . .
HA H 0.418218 -0.028060 0.287682 0.077 Uiso 1 1 calc R U . . .
C29 C 0.8227(3) 0.5089(3) 0.3317(3) 0.0514(13) Uani 1 1 d . . . . .
H29A H 0.797760 0.541610 0.280018 0.062 Uiso 1 1 calc R U . . .
H29B H 0.802610 0.532151 0.372760 0.062 Uiso 1 1 calc R U . . .
Cl2 Cl 0.93152(8) 0.51624(8) 0.37037(13) 0.0852(6) Uani 1 1 d . . . . .
Cl28 Cl 0.78619(8) 0.40959(7) 0.30977(8) 0.0537(3) Uani 1 1 d . . . . .
Cl3 Cl 0.1764(3) 0.4907(4) -0.0005(3) 0.0442(11) Uani 0.574(12) 1 d D . P A 1
Cl1 Cl 0.1040(3) 0.5584(6) -0.1668(3) 0.104(2) Uani 0.574(12) 1 d D . P A 1
C28 C 0.1852(7) 0.5639(6) -0.0674(7) 0.053(3) Uani 0.574(12) 1 d D . P A 1
H28A H 0.240913 0.557629 -0.071606 0.064 Uiso 0.574(12) 1 calc R U P A 1
H28B H 0.184142 0.618245 -0.043650 0.064 Uiso 0.574(12) 1 calc R U P A 1
Cl3A Cl 0.1713(6) 0.5155(8) -0.0071(6) 0.084(3) Uani 0.426(12) 1 d D . P A 2
C28A C 0.1751(12) 0.5386(11) -0.1045(12) 0.072(6) Uani 0.426(12) 1 d D . P A 2
H28C H 0.232379 0.559782 -0.095206 0.086 Uiso 0.426(12) 1 calc R U P A 2
H28D H 0.165450 0.488366 -0.138202 0.086 Uiso 0.426(12) 1 calc R U P A 2
Cl1A Cl 0.1007(2) 0.6077(4) -0.1570(3) 0.0580(15) Uani 0.426(12) 1 d D . P A 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C4 N5 C8 118.8(3) . . ?
C27 N2 C2 104.6(3) . . ?
C4 N1 C27 119.6(3) . . ?
C4 N1 C3 133.2(3) . . ?
C27 N1 C3 105.9(2) . . ?
C30 N4 C32 105.1(3) . . ?
C8 N3 C31 134.1(3) . . ?
C8 N3 C30 119.0(3) . . ?
C30 N3 C31 106.0(2) . . ?
C22 C23 C24 120.4(3) . . ?
C18 C23 C24 120.2(3) . . ?
C18 C23 C22 119.3(3) . . ?
N2 C2 C22 125.4(3) . . ?
N2 C2 C3 112.6(3) . . ?
C3 C2 C22 121.9(3) . . ?
N5 C4 N1 118.5(3) . . ?
N5 C4 C5 124.0(3) . . ?
N1 C4 C5 117.4(3) . . ?
N5 C8 N3 118.4(3) . . ?
N5 C8 C7 123.4(3) . . ?
N3 C8 C7 118.1(3) . . ?
C8 C7 C25 121.8(3) . . ?
C6 C7 C8 115.3(3) . . ?
C6 C7 C25 122.7(3) . . ?
C24 C11 C3 115.3(3) . . ?
C12 C11 C24 118.5(3) . . ?
C12 C11 C3 126.1(3) . . ?
N3 C31 C44 134.3(3) . . ?
C32 C31 N3 103.7(3) . . ?
C32 C31 C44 121.8(3) . . ?
C11 C24 C23 121.7(3) . . ?
C15 C24 C23 118.7(3) . . ?
C15 C24 C11 119.5(3) . . ?
C23 C22 C2 117.2(3) . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 C2 122.9(3) . . ?
N2 C27 N1 112.5(3) . . ?
N2 C27 C9 126.8(3) . . ?
N1 C27 C9 120.7(3) . . ?
N4 C32 C31 112.9(3) . . ?
N4 C32 C33 124.7(3) . . ?
C31 C32 C33 122.4(3) . . ?
C46 C45 C44 122.4(3) . . ?
C40 C45 C44 119.4(3) . . ?
C40 C45 C46 118.2(3) . . ?
N4 C30 N3 112.3(3) . . ?
N4 C30 C26 126.0(3) . . ?
N3 C30 C26 121.7(3) . . ?
C4 C5 C10 121.1(3) . . ?
C6 C5 C4 114.8(3) . . ?
C6 C5 C10 124.0(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
N1 C3 C11 132.6(3) . . ?
C2 C3 N1 104.3(3) . . ?
C2 C3 C11 122.4(3) . . ?
C45 C44 C31 115.4(3) . . ?
C43 C44 C31 126.6(3) . . ?
C43 C44 C45 117.9(3) . . ?
C24 C15 C16 119.2(3) . . ?
C14 C15 C24 119.1(3) . . ?
C14 C15 C16 121.6(3) . . ?
C46 C33 C32 117.2(3) . . ?
C34 C33 C32 122.6(3) . . ?
C34 C33 C46 120.2(3) . . ?
C33 C46 C45 120.4(3) . . ?
C33 C46 C37 118.9(3) . . ?
C37 C46 C45 120.7(3) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 C7 122.9(3) . . ?
C5 C6 H6 118.5 . . ?
C45 C40 C39 119.7(3) . . ?
C41 C40 C45 119.8(3) . . ?
C41 C40 C39 120.5(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 C44 121.9(3) . . ?
C42 C43 H43 119.1 . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C5 C10 C014 118.4(3) . . ?
C9 C10 C5 118.8(3) . . ?
C9 C10 C014 122.5(3) . . ?
C27 C9 C013 115.6(3) . . ?
C10 C9 C27 119.4(3) . . ?
C10 C9 C013 125.0(3) . . ?
C30 C26 C01J 116.9(3) . . ?
C25 C26 C30 119.2(3) . . ?
C25 C26 C01J 123.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C9 C013 H01A 108.6 . . ?
C9 C013 H01B 108.6 . . ?
C9 C013 C01I 114.6(3) . . ?
H01A C013 H01B 107.6 . . ?
C01I C013 H01A 108.6 . . ?
C01I C013 H01B 108.6 . . ?
C10 C014 H01C 108.9 . . ?
C10 C014 H01D 108.9 . . ?
C10 C014 C01H 113.4(3) . . ?
H01C C014 H01D 107.7 . . ?
C01H C014 H01C 108.9 . . ?
C01H C014 H01D 108.9 . . ?
C46 C37 C38 118.7(3) . . ?
C36 C37 C46 119.3(3) . . ?
C36 C37 C38 121.9(3) . . ?
C23 C18 C17 118.9(3) . . ?
C19 C18 C23 118.9(3) . . ?
C19 C18 C17 122.2(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C7 C25 C01O 117.8(3) . . ?
C26 C25 C7 118.8(3) . . ?
C26 C25 C01O 123.3(3) . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C014 C01H H01E 109.3 . . ?
C014 C01H H01F 109.3 . . ?
H01E C01H H01F 107.9 . . ?
C01P C01H C014 111.8(3) . . ?
C01P C01H H01E 109.3 . . ?
C01P C01H H01F 109.3 . . ?
C013 C01I H01G 108.7 . . ?
C013 C01I H01H 108.7 . . ?
H01G C01I H01H 107.6 . . ?
C01R C01I C013 114.4(3) . . ?
C01R C01I H01G 108.7 . . ?
C01R C01I H01H 108.7 . . ?
C26 C01J H01I 108.7 . . ?
C26 C01J H01J 108.7 . . ?
C26 C01J C01M 114.4(3) . . ?
H01I C01J H01J 107.6 . . ?
C01M C01J H01I 108.7 . . ?
C01M C01J H01J 108.7 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.4 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C38 C39 H39 119.3 . . ?
C01J C01M H01K 108.7 . . ?
C01J C01M H01L 108.7 . . ?
H01K C01M H01L 107.6 . . ?
C01N C01M C01J 114.1(3) . . ?
C01N C01M H01K 108.7 . . ?
C01N C01M H01L 108.7 . . ?
C01M C01N H01M 109.5 . . ?
C01M C01N H01N 109.5 . . ?
C01M C01N H01O 109.5 . . ?
H01M C01N H01N 109.5 . . ?
H01M C01N H01O 109.5 . . ?
H01N C01N H01O 109.5 . . ?
C25 C01O H01P 108.7 . . ?
C25 C01O H01Q 108.7 . . ?
C25 C01O C01Q 114.1(3) . . ?
H01P C01O H01Q 107.6 . . ?
C01Q C01O H01P 108.7 . . ?
C01Q C01O H01Q 108.7 . . ?
C01H C01P H01R 109.5 . . ?
C01H C01P H01S 109.5 . . ?
C01H C01P H01T 109.5 . . ?
H01R C01P H01S 109.5 . . ?
H01R C01P H01T 109.5 . . ?
H01S C01P H01T 109.5 . . ?
C01O C01Q H01U 109.4 . . ?
C01O C01Q H01V 109.4 . . ?
H01U C01Q H01V 108.0 . . ?
C01S C01Q C01O 111.4(4) . . ?
C01S C01Q H01U 109.4 . . ?
C01S C01Q H01V 109.4 . . ?
C01I C01R H01W 109.5 . . ?
C01I C01R H01X 109.5 . . ?
C01I C01R H01Y 109.5 . . ?
H01W C01R H01X 109.5 . . ?
H01W C01R H01Y 109.5 . . ?
H01X C01R H01Y 109.5 . . ?
C01Q C01S H01Z 109.5 . . ?
C01Q C01S H 109.5 . . ?
C01Q C01S HA 109.5 . . ?
H01Z C01S H 109.5 . . ?
H01Z C01S HA 109.5 . . ?
H C01S HA 109.5 . . ?
H29A C29 H29B 107.8 . . ?
Cl2 C29 H29A 109.0 . . ?
Cl2 C29 H29B 109.0 . . ?
Cl2 C29 Cl28 113.0(3) . . ?
Cl28 C29 H29A 109.0 . . ?
Cl28 C29 H29B 109.0 . . ?
Cl3 C28 Cl1 113.0(6) . . ?
Cl3 C28 H28A 109.0 . . ?
Cl3 C28 H28B 109.0 . . ?
Cl1 C28 H28A 109.0 . . ?
Cl1 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
Cl3A C28A H28C 109.4 . . ?
Cl3A C28A H28D 109.4 . . ?
H28C C28A H28D 108.0 . . ?
Cl1A C28A Cl3A 111.1(8) . . ?
Cl1A C28A H28C 109.4 . . ?
Cl1A C28A H28D 109.4 . . ?
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
N5 C4 1.323(4) . ?
N5 C8 1.328(4) . ?
N2 C2 1.376(4) . ?
N2 C27 1.321(4) . ?
N1 C4 1.395(4) . ?
N1 C27 1.400(4) . ?
N1 C3 1.406(4) . ?
N4 C32 1.371(4) . ?
N4 C30 1.315(4) . ?
N3 C8 1.402(4) . ?
N3 C31 1.417(4) . ?
N3 C30 1.405(4) . ?
C23 C24 1.445(4) . ?
C23 C22 1.419(4) . ?
C23 C18 1.418(4) . ?
C2 C22 1.433(4) . ?
C2 C3 1.383(4) . ?
C4 C5 1.421(4) . ?
C8 C7 1.413(4) . ?
C7 C6 1.398(4) . ?
C7 C25 1.451(4) . ?
C11 C24 1.434(4) . ?
C11 C3 1.440(4) . ?
C11 C12 1.393(4) . ?
C31 C32 1.387(4) . ?
C31 C44 1.445(4) . ?
C24 C15 1.421(5) . ?
C22 C21 1.389(4) . ?
C27 C9 1.438(4) . ?
C32 C33 1.434(4) . ?
C45 C44 1.438(4) . ?
C45 C46 1.433(4) . ?
C45 C40 1.425(5) . ?
C30 C26 1.440(5) . ?
C5 C6 1.384(4) . ?
C5 C10 1.454(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(5) . ?
C44 C43 1.397(4) . ?
C15 C14 1.406(5) . ?
C15 C16 1.431(5) . ?
C33 C46 1.419(5) . ?
C33 C34 1.388(4) . ?
C46 C37 1.420(5) . ?
C6 H6 0.9500 . ?
C40 C41 1.406(5) . ?
C40 C39 1.431(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C19 C18 1.404(5) . ?
C10 C9 1.360(4) . ?
C10 C014 1.518(4) . ?
C9 C013 1.510(4) . ?
C26 C25 1.363(5) . ?
C26 C01J 1.514(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(5) . ?
C20 H20 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C01I 1.529(5) . ?
C014 H01C 0.9900 . ?
C014 H01D 0.9900 . ?
C014 C01H 1.529(5) . ?
C37 C36 1.401(5) . ?
C37 C38 1.429(5) . ?
C18 C17 1.433(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.348(5) . ?
C16 H16 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C25 C01O 1.510(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C42 H42 0.9500 . ?
C35 H35 0.9500 . ?
C01H H01E 0.9900 . ?
C01H H01F 0.9900 . ?
C01H C01P 1.523(5) . ?
C01I H01G 0.9900 . ?
C01I H01H 0.9900 . ?
C01I C01R 1.512(5) . ?
C01J H01I 0.9900 . ?
C01J H01J 0.9900 . ?
C01J C01M 1.523(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.346(5) . ?
C39 H39 0.9500 . ?
C01M H01K 0.9900 . ?
C01M H01L 0.9900 . ?
C01M C01N 1.506(5) . ?
C01N H01M 0.9800 . ?
C01N H01N 0.9800 . ?
C01N H01O 0.9800 . ?
C01O H01P 0.9900 . ?
C01O H01Q 0.9900 . ?
C01O C01Q 1.525(5) . ?
C01P H01R 0.9800 . ?
C01P H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01Q H01U 0.9900 . ?
C01Q H01V 0.9900 . ?
C01Q C01S 1.517(5) . ?
C01R H01W 0.9800 . ?
C01R H01X 0.9800 . ?
C01R H01Y 0.9800 . ?
C01S H01Z 0.9800 . ?
C01S H 0.9800 . ?
C01S HA 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 Cl2 1.709(5) . ?
C29 Cl28 1.738(5) . ?
Cl3 C28 1.728(9) . ?
Cl1 C28 1.738(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl3A C28A 1.774(14) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A Cl1A 1.678(12) . ?
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
N5 C4 C5 C6 8.0(4) . . . . ?
N5 C4 C5 C10 -168.6(3) . . . . ?
N5 C8 C7 C6 7.6(4) . . . . ?
N5 C8 C7 C25 -168.5(3) . . . . ?
N2 C2 C22 C23 176.6(3) . . . . ?
N2 C2 C22 C21 -2.9(5) . . . . ?
N2 C2 C3 N1 3.1(3) . . . . ?
N2 C2 C3 C11 -168.2(3) . . . . ?
N2 C27 C9 C10 -179.0(3) . . . . ?
N2 C27 C9 C013 1.4(5) . . . . ?
N1 C4 C5 C6 -175.0(3) . . . . ?
N1 C4 C5 C10 8.4(4) . . . . ?
N1 C27 C9 C10 -2.2(5) . . . . ?
N1 C27 C9 C013 178.2(3) . . . . ?
N4 C32 C33 C46 178.0(3) . . . . ?
N4 C32 C33 C34 -1.1(5) . . . . ?
N4 C30 C26 C25 179.0(3) . . . . ?
N4 C30 C26 C01J 1.8(5) . . . . ?
N3 C8 C7 C6 -175.6(3) . . . . ?
N3 C8 C7 C25 8.2(4) . . . . ?
N3 C31 C32 N4 2.0(3) . . . . ?
N3 C31 C32 C33 -177.9(3) . . . . ?
N3 C31 C44 C45 178.9(3) . . . . ?
N3 C31 C44 C43 -4.6(6) . . . . ?
N3 C30 C26 C25 -1.8(5) . . . . ?
N3 C30 C26 C01J -179.0(3) . . . . ?
C23 C24 C15 C14 173.4(3) . . . . ?
C23 C24 C15 C16 -4.0(5) . . . . ?
C23 C22 C21 C20 0.8(5) . . . . ?
C23 C18 C17 C16 -3.2(5) . . . . ?
C2 N2 C27 N1 -0.9(3) . . . . ?
C2 N2 C27 C9 176.1(3) . . . . ?
C2 C22 C21 C20 -179.6(3) . . . . ?
C4 N5 C8 N3 177.9(3) . . . . ?
C4 N5 C8 C7 -5.3(4) . . . . ?
C4 N1 C27 N2 -166.1(3) . . . . ?
C4 N1 C27 C9 16.7(4) . . . . ?
C4 N1 C3 C2 163.3(3) . . . . ?
C4 N1 C3 C11 -26.8(6) . . . . ?
C4 C5 C6 C7 -5.2(4) . . . . ?
C4 C5 C10 C9 5.5(4) . . . . ?
C4 C5 C10 C014 -179.7(3) . . . . ?
C8 N5 C4 N1 -179.9(3) . . . . ?
C8 N5 C4 C5 -2.9(4) . . . . ?
C8 N3 C31 C32 166.7(3) . . . . ?
C8 N3 C31 C44 -19.4(6) . . . . ?
C8 N3 C30 N4 -169.6(3) . . . . ?
C8 N3 C30 C26 11.1(4) . . . . ?
C8 C7 C6 C5 -1.9(4) . . . . ?
C8 C7 C25 C26 0.9(5) . . . . ?
C8 C7 C25 C01O 177.2(3) . . . . ?
C7 C25 C01O C01Q 75.1(4) . . . . ?
C11 C24 C15 C14 -3.7(5) . . . . ?
C11 C24 C15 C16 178.8(3) . . . . ?
C31 N3 C8 N5 -4.1(5) . . . . ?
C31 N3 C8 C7 178.9(3) . . . . ?
C31 N3 C30 N4 0.8(3) . . . . ?
C31 N3 C30 C26 -178.5(3) . . . . ?
C31 C32 C33 C46 -2.1(4) . . . . ?
C31 C32 C33 C34 178.8(3) . . . . ?
C31 C44 C43 C42 178.5(3) . . . . ?
C24 C23 C22 C2 -5.0(4) . . . . ?
C24 C23 C22 C21 174.6(3) . . . . ?
C24 C23 C18 C19 -175.0(3) . . . . ?
C24 C23 C18 C17 3.2(5) . . . . ?
C24 C11 C3 N1 179.7(3) . . . . ?
C24 C11 C3 C2 -11.9(4) . . . . ?
C24 C11 C12 C13 -5.8(5) . . . . ?
C24 C15 C14 C13 -2.0(5) . . . . ?
C24 C15 C16 C17 4.3(5) . . . . ?
C22 C23 C24 C11 1.4(5) . . . . ?
C22 C23 C24 C15 -175.6(3) . . . . ?
C22 C23 C18 C19 1.0(4) . . . . ?
C22 C23 C18 C17 179.3(3) . . . . ?
C22 C2 C3 N1 -179.9(3) . . . . ?
C22 C2 C3 C11 8.9(5) . . . . ?
C22 C21 C20 C19 0.2(5) . . . . ?
C27 N2 C2 C22 -178.3(3) . . . . ?
C27 N2 C2 C3 -1.4(4) . . . . ?
C27 N1 C4 N5 157.9(3) . . . . ?
C27 N1 C4 C5 -19.2(4) . . . . ?
C27 N1 C3 C2 -3.4(3) . . . . ?
C27 N1 C3 C11 166.5(3) . . . . ?
C27 C9 C013 C01I -73.4(4) . . . . ?
C32 N4 C30 N3 0.4(3) . . . . ?
C32 N4 C30 C26 179.7(3) . . . . ?
C32 C31 C44 C45 -8.1(4) . . . . ?
C32 C31 C44 C43 168.4(3) . . . . ?
C32 C33 C46 C45 -1.7(4) . . . . ?
C32 C33 C46 C37 -179.1(3) . . . . ?
C32 C33 C34 C35 179.5(3) . . . . ?
C45 C44 C43 C42 -5.1(5) . . . . ?
C45 C46 C37 C36 -177.2(3) . . . . ?
C45 C46 C37 C38 1.3(5) . . . . ?
C45 C40 C41 C42 -3.5(5) . . . . ?
C45 C40 C39 C38 1.0(5) . . . . ?
C30 N4 C32 C31 -1.5(4) . . . . ?
C30 N4 C32 C33 178.4(3) . . . . ?
C30 N3 C8 N5 163.0(3) . . . . ?
C30 N3 C8 C7 -13.9(4) . . . . ?
C30 N3 C31 C32 -1.7(3) . . . . ?
C30 N3 C31 C44 172.2(3) . . . . ?
C30 C26 C25 C7 -4.1(5) . . . . ?
C30 C26 C25 C01O 179.8(3) . . . . ?
C30 C26 C01J C01M -102.7(3) . . . . ?
C5 C10 C9 C27 -8.6(4) . . . . ?
C5 C10 C9 C013 171.0(3) . . . . ?
C5 C10 C014 C01H -82.4(4) . . . . ?
C3 N1 C4 N5 -7.3(5) . . . . ?
C3 N1 C4 C5 175.5(3) . . . . ?
C3 N1 C27 N2 2.8(3) . . . . ?
C3 N1 C27 C9 -174.4(3) . . . . ?
C3 C2 C22 C23 0.0(4) . . . . ?
C3 C2 C22 C21 -179.6(3) . . . . ?
C3 C11 C24 C23 6.8(4) . . . . ?
C3 C11 C24 C15 -176.2(3) . . . . ?
C3 C11 C12 C13 178.4(3) . . . . ?
C44 C31 C32 N4 -172.8(3) . . . . ?
C44 C31 C32 C33 7.3(5) . . . . ?
C44 C45 C46 C33 0.3(5) . . . . ?
C44 C45 C46 C37 177.7(3) . . . . ?
C44 C45 C40 C41 -0.9(5) . . . . ?
C44 C45 C40 C39 -179.0(3) . . . . ?
C44 C43 C42 C41 0.9(5) . . . . ?
C15 C14 C13 C12 3.9(5) . . . . ?
C33 C46 C37 C36 0.2(5) . . . . ?
C33 C46 C37 C38 178.8(3) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C46 C45 C44 C31 4.4(4) . . . . ?
C46 C45 C44 C43 -172.4(3) . . . . ?
C46 C45 C40 C41 176.7(3) . . . . ?
C46 C45 C40 C39 -1.4(4) . . . . ?
C46 C33 C34 C35 0.5(5) . . . . ?
C46 C37 C36 C35 -0.9(5) . . . . ?
C46 C37 C38 C39 -1.8(5) . . . . ?
C6 C7 C25 C26 -175.0(3) . . . . ?
C6 C7 C25 C01O 1.3(5) . . . . ?
C6 C5 C10 C9 -170.7(3) . . . . ?
C6 C5 C10 C014 4.1(5) . . . . ?
C40 C45 C44 C31 -178.2(3) . . . . ?
C40 C45 C44 C43 5.1(4) . . . . ?
C40 C45 C46 C33 -177.2(3) . . . . ?
C40 C45 C46 C37 0.2(4) . . . . ?
C40 C41 C42 C43 3.6(5) . . . . ?
C19 C18 C17 C16 175.0(3) . . . . ?
C10 C5 C6 C7 171.3(3) . . . . ?
C10 C9 C013 C01I 107.0(4) . . . . ?
C10 C014 C01H C01P 176.4(3) . . . . ?
C9 C10 C014 C01H 92.2(4) . . . . ?
C9 C013 C01I C01R -64.0(4) . . . . ?
C26 C25 C01O C01Q -108.8(4) . . . . ?
C26 C01J C01M C01N 67.8(4) . . . . ?
C41 C40 C39 C38 -177.1(3) . . . . ?
C20 C19 C18 C23 0.0(5) . . . . ?
C20 C19 C18 C17 -178.2(3) . . . . ?
C014 C10 C9 C27 176.9(3) . . . . ?
C014 C10 C9 C013 -3.5(5) . . . . ?
C37 C36 C35 C34 1.4(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C18 C23 C24 C11 177.4(3) . . . . ?
C18 C23 C24 C15 0.4(5) . . . . ?
C18 C23 C22 C2 179.0(3) . . . . ?
C18 C23 C22 C21 -1.4(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C36 C37 C38 C39 176.7(3) . . . . ?
C14 C15 C16 C17 -173.1(3) . . . . ?
C14 C13 C12 C11 0.1(5) . . . . ?
C16 C15 C14 C13 175.4(3) . . . . ?
C34 C33 C46 C45 177.5(3) . . . . ?
C34 C33 C46 C37 0.0(4) . . . . ?
C25 C7 C6 C5 174.2(3) . . . . ?
C25 C26 C01J C01M 80.2(4) . . . . ?
C25 C01O C01Q C01S -167.1(3) . . . . ?
C12 C11 C24 C23 -169.5(3) . . . . ?
C12 C11 C24 C15 7.5(4) . . . . ?
C12 C11 C3 N1 -4.4(6) . . . . ?
C12 C11 C3 C2 164.0(3) . . . . ?
C01J C26 C25 C7 172.9(3) . . . . ?
C01J C26 C25 C01O -3.2(5) . . . . ?
C38 C37 C36 C35 -179.4(3) . . . . ?
C39 C40 C41 C42 174.6(3) . . . . ?
