#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:49:52 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567621.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_1567621
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         '2(C F3 O3 S), C53 H51 N5, C2 H4 Cl2'
_chemical_formula_sum            'C57 H55 Cl2 F6 N5 O6 S2'
_chemical_formula_weight         1155.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.4970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1750(4)
_cell_length_b                   18.4493(5)
_cell_length_c                   18.0160(5)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.21
_cell_volume                     5248.9(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51285
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.204
_diffrn_reflns_theta_min         1.289
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.9067.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         12731
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0666
_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)+(0.0972P)²+3.1457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8562
_reflns_number_total             12731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04006a2.cif
_cod_data_source_block           p1
_cod_depositor_comments
'Adding full bibliography for 1567617--1567621.cif.'
_cod_database_code               1567621
_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   0.994
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1. Restrained distances
 Cl1-C31 \\sim Cl1A-C31A
 with sigma of 0.02
 Cl2-C3 \\sim Cl2A-C3A
 with sigma of 0.02
 C3-C31 \\sim C3A-C31A
 with sigma of 0.02
 Cl2-C31 \\sim Cl2A-C31A
 with sigma of 0.04
 Cl1-C3 \\sim Cl1A-C3A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(Cl1A)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(Cl2) \\sim Ueq,
Uanis(Cl1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Others
 Sof(Cl1A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(Cl2A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C3(H3A,H3B), C31(H31A,
 H31B), C31A(H31C,H31D), C3A(H3AA,H3AB)
4.b Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C1AA(H1AA), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C26(H26), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S3AA S 0.35771(6) 0.40521(5) 0.78614(6) 0.0501(2) Uani 1 1 d . . . . .
C2 C 0.1179(2) 0.4669(2) 0.15110(18) 0.0426(8) Uani 1 1 d . . . . .
S3 S 0.14855(5) 0.52200(5) 0.23664(4) 0.0371(2) Uani 1 1 d . . . . .
F1 F 0.43135(17) 0.53088(13) 0.79913(17) 0.0862(8) Uani 1 1 d . . . . .
F2 F 0.3987(2) 0.49239(17) 0.90152(15) 0.1063(11) Uani 1 1 d . . . . .
F3 F 0.30025(19) 0.53125(15) 0.81045(18) 0.0957(9) Uani 1 1 d . . . . .
F4 F 0.09928(16) 0.50776(14) 0.08947(11) 0.0737(7) Uani 1 1 d . . . . .
O5 O 0.22161(14) 0.56002(15) 0.22373(13) 0.0553(7) Uani 1 1 d . . . . .
O6 O 0.16657(14) 0.46947(15) 0.29621(12) 0.0511(6) Uani 1 1 d . . . . .
F7 F 0.17869(14) 0.42155(14) 0.14271(13) 0.0721(7) Uani 1 1 d . . . . .
F8 F 0.04978(13) 0.42720(12) 0.15227(13) 0.0639(6) Uani 1 1 d . . . . .
O9 O 0.07452(14) 0.56576(13) 0.23607(13) 0.0465(6) Uani 1 1 d . . . . .
O2AA O 0.29217(16) 0.37463(15) 0.81898(17) 0.0622(7) Uani 1 1 d . . . . .
O0AA O 0.43844(18) 0.37107(16) 0.8125(2) 0.0876(11) Uani 1 1 d . . . . .
O1AA O 0.3389(2) 0.41881(18) 0.70631(16) 0.0792(9) Uani 1 1 d . . . . .
N1 N 0.39799(13) 0.41495(11) 0.54874(11) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.25444(12) 0.41646(11) 0.48813(11) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.11040(12) 0.42136(11) 0.43020(11) 0.0186(4) Uani 1 1 d . . . . .
N4 N -0.00738(13) 0.44807(11) 0.34781(11) 0.0200(4) Uani 1 1 d . . . . .
C2AA C 0.61764(18) 0.69385(16) 0.66939(15) 0.0303(6) Uani 1 1 d . . . . .
H2AA H 0.643294 0.738489 0.682728 0.036 Uiso 1 1 calc R U . . .
C1AA C 0.53810(17) 0.69066(15) 0.62285(15) 0.0264(6) Uani 1 1 d . . . . .
H1AA H 0.510911 0.733584 0.604749 0.032 Uiso 1 1 calc R U . . .
C0AA C 0.49663(16) 0.62410(14) 0.60183(14) 0.0217(5) Uani 1 1 d . . . . .
C4 C 0.53774(16) 0.55995(14) 0.63335(14) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.49243(15) 0.49318(14) 0.61147(13) 0.0209(5) Uani 1 1 d . . . . .
C6 C 0.41946(15) 0.48933(13) 0.55578(13) 0.0191(5) Uani 1 1 d . . . . .
C7 C 0.32407(15) 0.37819(13) 0.51238(13) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.18590(15) 0.38175(13) 0.45186(13) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.08892(15) 0.49355(13) 0.44538(13) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.01617(15) 0.50930(13) 0.39257(13) 0.0200(5) Uani 1 1 d . . . . .
C11 C -0.02687(16) 0.57829(14) 0.38914(14) 0.0221(5) Uani 1 1 d . . . . .
C12 C -0.10606(16) 0.59430(15) 0.34131(15) 0.0266(6) Uani 1 1 d . . . . .
H12 H -0.133226 0.559181 0.307666 0.032 Uiso 1 1 calc R U . . .
C13 C -0.14385(18) 0.66087(16) 0.34352(16) 0.0310(6) Uani 1 1 d . . . . .
H13 H -0.195923 0.670542 0.311420 0.037 Uiso 1 1 calc R U . . .
C14 C -0.10400(18) 0.71358(15) 0.39383(16) 0.0305(6) Uani 1 1 d . . . . .
H14 H -0.129442 0.758572 0.395543 0.037 Uiso 1 1 calc R U . . .
C15 C 0.65983(18) 0.62970(15) 0.69660(16) 0.0303(6) Uani 1 1 d . . . . .
H15 H 0.714490 0.631496 0.726354 0.036 Uiso 1 1 calc R U . . .
C16 C 0.62004(17) 0.56392(15) 0.67911(15) 0.0268(6) Uani 1 1 d . . . . .
H16 H 0.647985 0.521482 0.697816 0.032 Uiso 1 1 calc R U . . .
C17 C 0.41741(16) 0.62039(13) 0.54438(13) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.38226(15) 0.55268(13) 0.51486(13) 0.0194(5) Uani 1 1 d . . . . .
C19 C 0.04772(15) 0.39404(14) 0.37296(13) 0.0202(5) Uani 1 1 d . . . . .
C20 C 0.04342(16) 0.31889(14) 0.35157(13) 0.0216(5) Uani 1 1 d . . . . .
C21 C -0.03800(16) 0.28621(15) 0.30564(14) 0.0245(5) Uani 1 1 d . . . . .
H21A H -0.083948 0.319541 0.307283 0.029 Uiso 1 1 calc R U . . .
H21B H -0.049361 0.241854 0.330579 0.029 Uiso 1 1 calc R U . . .
C22 C -0.03987(17) 0.26872(15) 0.22233(15) 0.0285(6) Uani 1 1 d . . . . .
H22A H -0.025496 0.311701 0.196782 0.034 Uiso 1 1 calc R U . . .
H22B H 0.001638 0.231503 0.219313 0.034 Uiso 1 1 calc R U . . .
C23 C -0.1275(2) 0.24253(18) 0.18350(18) 0.0418(8) Uani 1 1 d . . . . .
H23A H -0.127367 0.228575 0.132185 0.063 Uiso 1 1 calc R U . . .
H23B H -0.167737 0.280827 0.183133 0.063 Uiso 1 1 calc R U . . .
H23C H -0.142743 0.201615 0.210609 0.063 Uiso 1 1 calc R U . . .
C24 C 0.11148(16) 0.27599(14) 0.38104(14) 0.0225(5) Uani 1 1 d . . . . .
C25 C 0.18505(16) 0.30820(14) 0.43054(14) 0.0217(5) Uani 1 1 d . . . . .
C26 C 0.25851(16) 0.26951(14) 0.46100(14) 0.0244(5) Uani 1 1 d . . . . .
H26 H 0.260489 0.220281 0.450397 0.029 Uiso 1 1 calc R U . . .
C27 C 0.32884(16) 0.30204(13) 0.50668(14) 0.0220(5) Uani 1 1 d . . . . .
C28 C 0.40175(16) 0.26200(14) 0.54645(15) 0.0236(5) Uani 1 1 d . . . . .
C29 C 0.46564(16) 0.29863(14) 0.59449(14) 0.0227(5) Uani 1 1 d . . . . .
C30 C 0.46000(15) 0.37618(14) 0.59687(14) 0.0211(5) Uani 1 1 d . . . . .
N31 N 0.51476(13) 0.42419(11) 0.63807(11) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.57126(17) 0.40883(16) 0.71286(15) 0.0285(6) Uani 1 1 d . . . . .
H32A H 0.628318 0.402963 0.706562 0.043 Uiso 1 1 calc R U . . .
H32B H 0.553142 0.365148 0.733550 0.043 Uiso 1 1 calc R U . . .
H32C H 0.568917 0.448436 0.746909 0.043 Uiso 1 1 calc R U . . .
C33 C 0.54429(16) 0.26096(14) 0.63805(15) 0.0246(6) Uani 1 1 d . . . . .
H33A H 0.589776 0.296202 0.649480 0.030 Uiso 1 1 calc R U . . .
H33B H 0.560766 0.224328 0.605428 0.030 Uiso 1 1 calc R U . . .
C34 C 0.53545(17) 0.22484(16) 0.71233(16) 0.0312(6) Uani 1 1 d . . . . .
H34A H 0.506525 0.257411 0.740524 0.037 Uiso 1 1 calc R U . . .
H34B H 0.501760 0.181110 0.701143 0.037 Uiso 1 1 calc R U . . .
C35 C 0.62224(19) 0.20595(18) 0.76024(17) 0.0403(7) Uani 1 1 d . . . . .
H35A H 0.652105 0.176079 0.731129 0.060 Uiso 1 1 calc R U . . .
H35B H 0.615684 0.180169 0.804892 0.060 Uiso 1 1 calc R U . . .
H35C H 0.653722 0.249665 0.774930 0.060 Uiso 1 1 calc R U . . .
C36 C 0.40250(17) 0.18090(14) 0.53767(16) 0.0284(6) Uani 1 1 d . . . . .
H36A H 0.460254 0.163513 0.553313 0.034 Uiso 1 1 calc R U . . .
H36B H 0.382349 0.168616 0.484471 0.034 Uiso 1 1 calc R U . . .
C37 C 0.34676(19) 0.14227(15) 0.58512(18) 0.0344(7) Uani 1 1 d . . . . .
H37A H 0.363173 0.158001 0.637624 0.041 Uiso 1 1 calc R U . . .
H37B H 0.287980 0.155599 0.566086 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3557(2) 0.06075(17) 0.5814(3) 0.0595(11) Uani 1 1 d . . . . .
H38A H 0.334040 0.044564 0.530202 0.089 Uiso 1 1 calc R U . . .
H38B H 0.324455 0.038221 0.614705 0.089 Uiso 1 1 calc R U . . .
H38C H 0.414437 0.047773 0.596759 0.089 Uiso 1 1 calc R U . . .
C39 C 0.11304(17) 0.19569(14) 0.36608(14) 0.0250(6) Uani 1 1 d . . . . .
H39A H 0.167284 0.183152 0.354870 0.030 Uiso 1 1 calc R U . . .
H39B H 0.069482 0.184378 0.321460 0.030 Uiso 1 1 calc R U . . .
C40 C 0.09892(19) 0.14877(15) 0.43274(16) 0.0308(6) Uani 1 1 d . . . . .
H40A H 0.138071 0.163462 0.479013 0.037 Uiso 1 1 calc R U . . .
H40B H 0.041772 0.155961 0.439944 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1123(2) 0.06919(16) 0.41736(19) 0.0450(8) Uani 1 1 d . . . . .
H41A H 0.073554 0.054711 0.371563 0.068 Uiso 1 1 calc R U . . .
H41B H 0.102537 0.040624 0.459158 0.068 Uiso 1 1 calc R U . . .
H41C H 0.169393 0.061920 0.411632 0.068 Uiso 1 1 calc R U . . .
C42 C -0.06685(16) 0.44876(15) 0.27314(14) 0.0263(6) Uani 1 1 d . . . . .
H42A H -0.123503 0.441651 0.280019 0.039 Uiso 1 1 calc R U . . .
H42B H -0.052477 0.410531 0.242047 0.039 Uiso 1 1 calc R U . . .
H42C H -0.063266 0.494563 0.248734 0.039 Uiso 1 1 calc R U . . .
C43 C -0.02681(18) 0.69916(15) 0.44115(15) 0.0282(6) Uani 1 1 d . . . . .
H43 H -0.000539 0.735139 0.474126 0.034 Uiso 1 1 calc R U . . .
C44 C 0.01349(16) 0.63159(14) 0.44107(13) 0.0210(5) Uani 1 1 d . . . . .
C45 C 0.09131(15) 0.61503(14) 0.49639(14) 0.0212(5) Uani 1 1 d . . . . .
C46 C 0.12639(15) 0.54399(13) 0.50382(13) 0.0195(5) Uani 1 1 d . . . . .
C47 C 0.19149(16) 0.52795(14) 0.56782(14) 0.0225(5) Uani 1 1 d . . . . .
H47 H 0.210229 0.480419 0.576516 0.027 Uiso 1 1 calc R U . . .
C48 C 0.22747(16) 0.58157(15) 0.61734(14) 0.0262(6) Uani 1 1 d . . . . .
H48 H 0.270616 0.570246 0.658894 0.031 Uiso 1 1 calc R U . . .
C49 C 0.19936(17) 0.65297(15) 0.60536(15) 0.0278(6) Uani 1 1 d . . . . .
H49 H 0.226565 0.689758 0.636650 0.033 Uiso 1 1 calc R U . . .
C50 C 0.13192(17) 0.66886(14) 0.54771(15) 0.0264(6) Uani 1 1 d . . . . .
H50 H 0.112087 0.716286 0.541957 0.032 Uiso 1 1 calc R U . . .
C51 C 0.31699(15) 0.55250(14) 0.44925(14) 0.0218(5) Uani 1 1 d . . . . .
H51 H 0.298201 0.508728 0.426012 0.026 Uiso 1 1 calc R U . . .
C52 C 0.28034(16) 0.61658(14) 0.41881(15) 0.0245(5) Uani 1 1 d . . . . .
H52 H 0.237182 0.615826 0.375314 0.029 Uiso 1 1 calc R U . . .
C53 C 0.30815(17) 0.68221(15) 0.45335(15) 0.0270(6) Uani 1 1 d . . . . .
H53 H 0.280167 0.724924 0.435684 0.032 Uiso 1 1 calc R U . . .
C54 C 0.37637(17) 0.68413(14) 0.51312(15) 0.0257(6) Uani 1 1 d . . . . .
H54 H 0.396209 0.728705 0.533675 0.031 Uiso 1 1 calc R U . . .
C1 C 0.3739(3) 0.4936(2) 0.8276(2) 0.0615(11) Uani 1 1 d . . . . .
Cl1 Cl 0.11932(14) 0.86892(12) 0.46257(15) 0.0588(5) Uani 0.690(5) 1 d D U P A 1
Cl2 Cl 0.37307(10) 0.86779(7) 0.59453(10) 0.0472(5) Uani 0.690(5) 1 d D U P A 1
C3 C 0.2614(3) 0.8514(3) 0.5687(3) 0.0455(13) Uani 0.690(5) 1 d D U P A 1
H3A H 0.250470 0.799802 0.562908 0.055 Uiso 0.690(5) 1 calc R U P A 1
H3B H 0.234168 0.869591 0.607907 0.055 Uiso 0.690(5) 1 calc R U P A 1
C31 C 0.2265(4) 0.8907(3) 0.4932(3) 0.0589(15) Uani 0.690(5) 1 d D U P A 1
H31A H 0.257496 0.875706 0.455301 0.071 Uiso 0.690(5) 1 calc R U P A 1
H31B H 0.233062 0.942650 0.500190 0.071 Uiso 0.690(5) 1 calc R U P A 1
Cl1A Cl 0.1155(3) 0.8641(3) 0.4878(3) 0.0572(13) Uani 0.310(5) 1 d D U P A 2
C31A C 0.2265(8) 0.8601(10) 0.5397(10) 0.084(5) Uani 0.310(5) 1 d D U P A 2
H31C H 0.232840 0.890678 0.584335 0.101 Uiso 0.310(5) 1 calc R U P A 2
H31D H 0.238991 0.810764 0.557087 0.101 Uiso 0.310(5) 1 calc R U P A 2
C3A C 0.2942(9) 0.8841(11) 0.4933(10) 0.105(6) Uani 0.310(5) 1 d D U P A 2
H3AA H 0.283496 0.933262 0.474452 0.126 Uiso 0.310(5) 1 calc R U P A 2
H3AB H 0.293283 0.851969 0.450505 0.126 Uiso 0.310(5) 1 calc R U P A 2
Cl2A Cl 0.3947(3) 0.8785(3) 0.5606(4) 0.0898(17) Uani 0.310(5) 1 d D U 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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2AA S3AA C1 103.92(19) . . ?
O0AA S3AA O2AA 113.03(18) . . ?
O0AA S3AA C1 102.8(2) . . ?
O1AA S3AA O2AA 117.99(18) . . ?
O1AA S3AA O0AA 113.0(2) . . ?
O1AA S3AA C1 103.90(19) . . ?
F4 C2 S3 111.3(3) . . ?
F4 C2 F7 107.7(3) . . ?
F4 C2 F8 106.8(3) . . ?
F7 C2 S3 112.1(2) . . ?
F7 C2 F8 107.0(3) . . ?
F8 C2 S3 111.6(2) . . ?
O5 S3 C2 102.60(14) . . ?
O5 S3 O9 115.88(16) . . ?
O6 S3 C2 103.33(16) . . ?
O6 S3 O5 114.32(15) . . ?
O6 S3 O9 114.78(14) . . ?
O9 S3 C2 103.48(14) . . ?
C7 N1 C6 132.6(2) . . ?
C30 N1 C6 108.5(2) . . ?
C30 N1 C7 118.2(2) . . ?
C7 N2 C8 117.9(2) . . ?
C8 N3 C9 132.1(2) . . ?
C19 N3 C8 118.2(2) . . ?
C19 N3 C9 108.49(19) . . ?
C10 N4 C42 124.3(2) . . ?
C19 N4 C10 109.1(2) . . ?
C19 N4 C42 124.5(2) . . ?
C1AA C2AA H2AA 120.1 . . ?
C1AA C2AA C15 119.8(3) . . ?
C15 C2AA H2AA 120.1 . . ?
C2AA C1AA H1AA 119.1 . . ?
C2AA C1AA C0AA 121.9(3) . . ?
C0AA C1AA H1AA 119.1 . . ?
C1AA C0AA C4 117.7(2) . . ?
C1AA C0AA C17 121.5(2) . . ?
C4 C0AA C17 120.5(2) . . ?
C0AA C4 C5 115.9(2) . . ?
C16 C4 C0AA 119.6(2) . . ?
C16 C4 C5 124.3(2) . . ?
C6 C5 C4 123.2(2) . . ?
C6 C5 N31 108.9(2) . . ?
N31 C5 C4 127.8(2) . . ?
N1 C6 C18 132.3(2) . . ?
C5 C6 N1 105.7(2) . . ?
C5 C6 C18 121.9(2) . . ?
N1 C7 C27 117.3(2) . . ?
N2 C7 N1 118.3(2) . . ?
N2 C7 C27 124.3(2) . . ?
N2 C8 N3 118.1(2) . . ?
N2 C8 C25 123.9(2) . . ?
N3 C8 C25 118.0(2) . . ?
N3 C9 C46 131.9(2) . . ?
C10 C9 N3 105.9(2) . . ?
C10 C9 C46 122.2(2) . . ?
N4 C10 C11 128.4(2) . . ?
C9 C10 N4 108.4(2) . . ?
C9 C10 C11 123.2(2) . . ?
C12 C11 C10 125.1(2) . . ?
C12 C11 C44 119.1(2) . . ?
C44 C11 C10 115.7(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C43 C14 C13 120.0(3) . . ?
C43 C14 H14 120.0 . . ?
C2AA C15 H15 120.1 . . ?
C16 C15 C2AA 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C4 C16 H16 119.5 . . ?
C15 C16 C4 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C0AA 121.4(2) . . ?
C54 C17 C0AA 120.6(2) . . ?
C54 C17 C18 117.9(2) . . ?
C17 C18 C6 115.5(2) . . ?
C51 C18 C6 125.7(2) . . ?
C51 C18 C17 118.8(2) . . ?
N3 C19 C20 122.7(2) . . ?
N4 C19 N3 107.9(2) . . ?
N4 C19 C20 129.3(2) . . ?
C19 C20 C21 121.0(2) . . ?
C24 C20 C19 117.8(2) . . ?
C24 C20 C21 120.8(2) . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C20 C21 C22 116.7(2) . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 109.7(2) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 119.1(2) . . ?
C20 C24 C39 122.9(2) . . ?
C25 C24 C39 118.0(2) . . ?
C8 C25 C24 121.3(2) . . ?
C26 C25 C8 115.4(2) . . ?
C26 C25 C24 123.3(2) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1(2) . . ?
C27 C26 H26 118.9 . . ?
C7 C27 C28 121.7(2) . . ?
C26 C27 C7 115.0(2) . . ?
C26 C27 C28 123.3(2) . . ?
C27 C28 C36 118.8(2) . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 C36 122.2(2) . . ?
C28 C29 C30 117.7(2) . . ?
C28 C29 C33 122.3(2) . . ?
C30 C29 C33 119.6(2) . . ?
N1 C30 C29 122.8(2) . . ?
N31 C30 N1 107.8(2) . . ?
N31 C30 C29 129.1(2) . . ?
C5 N31 C32 123.7(2) . . ?
C30 N31 C5 108.8(2) . . ?
C30 N31 C32 125.0(2) . . ?
N31 C32 H32A 109.5 . . ?
N31 C32 H32B 109.5 . . ?
N31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 108.5 . . ?
C29 C33 H33B 108.5 . . ?
C29 C33 C34 115.3(2) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.3(2) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36A 109.1 . . ?
C28 C36 H36B 109.1 . . ?
C28 C36 C37 112.4(2) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.1(3) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C39 H39A 108.8 . . ?
C24 C39 H39B 108.8 . . ?
C24 C39 C40 113.8(2) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 C39 110.5(2) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C14 C43 H43 119.0 . . ?
C14 C43 C44 121.9(3) . . ?
C44 C43 H43 119.0 . . ?
C11 C44 C45 120.8(2) . . ?
C43 C44 C11 117.9(2) . . ?
C43 C44 C45 121.1(2) . . ?
C46 C45 C44 121.6(2) . . ?
C50 C45 C44 120.6(2) . . ?
C50 C45 C46 117.7(2) . . ?
C45 C46 C9 115.5(2) . . ?
C47 C46 C9 125.7(2) . . ?
C47 C46 C45 118.7(2) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(2) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.1 . . ?
C49 C50 C45 121.8(2) . . ?
C49 C50 H50 119.1 . . ?
C18 C51 H51 119.6 . . ?
C52 C51 C18 120.8(2) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(2) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C17 C54 H54 119.2 . . ?
C53 C54 C17 121.7(2) . . ?
C53 C54 H54 119.2 . . ?
F1 C1 S3AA 111.0(3) . . ?
F1 C1 F3 107.3(3) . . ?
F2 C1 S3AA 113.3(3) . . ?
F2 C1 F1 108.2(4) . . ?
F2 C1 F3 107.5(4) . . ?
F3 C1 S3AA 109.3(3) . . ?
Cl2 C3 H3A 110.1 . . ?
Cl2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C31 C3 Cl2 107.9(4) . . ?
C31 C3 H3A 110.1 . . ?
C31 C3 H3B 110.1 . . ?
Cl1 C31 H31A 110.0 . . ?
Cl1 C31 H31B 110.0 . . ?
C3 C31 Cl1 108.7(4) . . ?
C3 C31 H31A 110.0 . . ?
C3 C31 H31B 110.0 . . ?
H31A C31 H31B 108.3 . . ?
Cl1A C31A H31C 108.4 . . ?
Cl1A C31A H31D 108.4 . . ?
H31C C31A H31D 107.4 . . ?
C3A C31A Cl1A 115.7(11) . . ?
C3A C31A H31C 108.4 . . ?
C3A C31A H31D 108.4 . . ?
C31A C3A H3AA 110.8 . . ?
C31A C3A H3AB 110.8 . . ?
C31A C3A Cl2A 104.8(10) . . ?
H3AA C3A H3AB 108.9 . . ?
Cl2A C3A H3AA 110.8 . . ?
Cl2A C3A H3AB 110.8 . . ?
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
S3AA O2AA 1.437(2) . ?
S3AA O0AA 1.435(3) . ?
S3AA O1AA 1.426(3) . ?
S3AA C1 1.789(4) . ?
C2 S3 1.823(3) . ?
C2 F4 1.322(4) . ?
C2 F7 1.324(4) . ?
C2 F8 1.327(4) . ?
S3 O5 1.436(2) . ?
S3 O6 1.429(2) . ?
S3 O9 1.442(2) . ?
F1 C1 1.344(5) . ?
F2 C1 1.306(4) . ?
F3 C1 1.356(5) . ?
N1 C6 1.414(3) . ?
N1 C7 1.407(3) . ?
N1 C30 1.376(3) . ?
N2 C7 1.321(3) . ?
N2 C8 1.324(3) . ?
N3 C8 1.404(3) . ?
N3 C9 1.418(3) . ?
N3 C19 1.376(3) . ?
N4 C10 1.392(3) . ?
N4 C19 1.349(3) . ?
N4 C42 1.475(3) . ?
C2AA H2AA 0.9300 . ?
C2AA C1AA 1.377(4) . ?
C2AA C15 1.401(4) . ?
C1AA H1AA 0.9300 . ?
C1AA C0AA 1.411(4) . ?
C0AA C4 1.415(4) . ?
C0AA C17 1.464(4) . ?
C4 C5 1.444(4) . ?
C4 C16 1.408(4) . ?
C5 C6 1.376(3) . ?
C5 N31 1.380(3) . ?
C6 C18 1.442(3) . ?
C7 C27 1.412(3) . ?
C8 C25 1.410(3) . ?
C9 C10 1.375(3) . ?
C9 C46 1.437(3) . ?
C10 C11 1.446(3) . ?
C11 C12 1.412(4) . ?
C11 C44 1.416(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9300 . ?
C14 C43 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.427(3) . ?
C17 C54 1.407(4) . ?
C18 C51 1.404(3) . ?
C19 C20 1.437(4) . ?
C20 C21 1.520(3) . ?
C20 C24 1.367(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.529(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.451(3) . ?
C24 C39 1.507(4) . ?
C25 C26 1.393(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(4) . ?
C27 C28 1.444(4) . ?
C28 C29 1.374(4) . ?
C28 C36 1.505(4) . ?
C29 C30 1.435(4) . ?
C29 C33 1.512(3) . ?
C30 N31 1.355(3) . ?
N31 C32 1.483(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.529(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.521(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.544(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.514(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.537(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.518(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.407(4) . ?
C44 C45 1.459(4) . ?
C45 C46 1.423(3) . ?
C45 C50 1.418(4) . ?
C46 C47 1.414(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.374(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.395(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.365(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.382(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.391(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.365(4) . ?
C54 H54 0.9300 . ?
Cl1 C31 1.748(6) . ?
Cl2 C3 1.790(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C31 1.537(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Cl1A C31A 1.837(13) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C3A 1.579(16) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A Cl2A 1.808(14) . ?
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
F4 C2 S3 O5 -60.5(3) . . . . ?
F4 C2 S3 O6 -179.6(2) . . . . ?
F4 C2 S3 O9 60.4(3) . . . . ?
F7 C2 S3 O5 60.2(3) . . . . ?
F7 C2 S3 O6 -58.9(3) . . . . ?
F7 C2 S3 O9 -178.9(2) . . . . ?
F8 C2 S3 O5 -179.7(2) . . . . ?
F8 C2 S3 O6 61.2(3) . . . . ?
F8 C2 S3 O9 -58.8(3) . . . . ?
O2AA S3AA C1 F1 -176.9(3) . . . . ?
O2AA S3AA C1 F2 61.1(4) . . . . ?
O2AA S3AA C1 F3 -58.8(3) . . . . ?
O0AA S3AA C1 F1 65.1(3) . . . . ?
O0AA S3AA C1 F2 -56.9(4) . . . . ?
O0AA S3AA C1 F3 -176.8(3) . . . . ?
O1AA S3AA C1 F1 -52.9(3) . . . . ?
O1AA S3AA C1 F2 -174.9(3) . . . . ?
O1AA S3AA C1 F3 65.2(3) . . . . ?
N1 C6 C18 C17 173.7(2) . . . . ?
N1 C6 C18 C51 -7.5(4) . . . . ?
N1 C7 C27 C26 -171.0(2) . . . . ?
N1 C7 C27 C28 9.5(3) . . . . ?
N1 C30 N31 C5 -5.6(3) . . . . ?
N1 C30 N31 C32 157.1(2) . . . . ?
N2 C7 C27 C26 11.2(3) . . . . ?
N2 C7 C27 C28 -168.2(2) . . . . ?
N2 C8 C25 C24 -170.5(2) . . . . ?
N2 C8 C25 C26 10.3(3) . . . . ?
N3 C8 C25 C24 6.4(3) . . . . ?
N3 C8 C25 C26 -172.8(2) . . . . ?
N3 C9 C10 N4 1.5(2) . . . . ?
N3 C9 C10 C11 179.6(2) . . . . ?
N3 C9 C46 C45 174.3(2) . . . . ?
N3 C9 C46 C47 -8.1(4) . . . . ?
N3 C19 C20 C21 162.0(2) . . . . ?
N3 C19 C20 C24 -10.6(3) . . . . ?
N4 C10 C11 C12 4.6(4) . . . . ?
N4 C10 C11 C44 -178.5(2) . . . . ?
N4 C19 C20 C21 -12.7(4) . . . . ?
N4 C19 C20 C24 174.6(2) . . . . ?
C2AA C1AA C0AA C4 3.1(4) . . . . ?
C2AA C1AA C0AA C17 -171.6(2) . . . . ?
C2AA C15 C16 C4 0.8(4) . . . . ?
C1AA C2AA C15 C16 -2.6(4) . . . . ?
C1AA C0AA C4 C5 178.9(2) . . . . ?
C1AA C0AA C4 C16 -4.9(3) . . . . ?
C1AA C0AA C17 C18 170.4(2) . . . . ?
C1AA C0AA C17 C54 -5.6(4) . . . . ?
C0AA C4 C5 C6 8.7(3) . . . . ?
C0AA C4 C5 N31 -174.7(2) . . . . ?
C0AA C4 C16 C15 3.0(4) . . . . ?
C0AA C17 C18 C6 12.2(3) . . . . ?
C0AA C17 C18 C51 -166.6(2) . . . . ?
C0AA C17 C54 C53 172.2(2) . . . . ?
C4 C0AA C17 C18 -4.2(3) . . . . ?
C4 C0AA C17 C54 179.9(2) . . . . ?
C4 C5 C6 N1 176.8(2) . . . . ?
C4 C5 C6 C18 -0.2(4) . . . . ?
C4 C5 N31 C30 -173.3(2) . . . . ?
C4 C5 N31 C32 23.7(4) . . . . ?
C5 C4 C16 C15 178.9(2) . . . . ?
C5 C6 C18 C17 -10.2(3) . . . . ?
C5 C6 C18 C51 168.6(2) . . . . ?
C6 N1 C7 N2 -11.7(4) . . . . ?
C6 N1 C7 C27 170.4(2) . . . . ?
C6 N1 C30 C29 -169.0(2) . . . . ?
C6 N1 C30 N31 5.3(3) . . . . ?
C6 C5 N31 C30 3.7(3) . . . . ?
C6 C5 N31 C32 -159.3(2) . . . . ?
C6 C18 C51 C52 173.6(2) . . . . ?
C7 N1 C6 C5 166.7(2) . . . . ?
C7 N1 C6 C18 -16.7(4) . . . . ?
C7 N1 C30 C29 19.6(3) . . . . ?
C7 N1 C30 N31 -166.12(19) . . . . ?
C7 N2 C8 N3 176.1(2) . . . . ?
C7 N2 C8 C25 -7.0(3) . . . . ?
C7 C27 C28 C29 3.9(4) . . . . ?
C7 C27 C28 C36 -179.9(2) . . . . ?
C8 N2 C7 N1 177.9(2) . . . . ?
C8 N2 C7 C27 -4.4(3) . . . . ?
C8 N3 C9 C10 162.7(2) . . . . ?
C8 N3 C9 C46 -20.7(4) . . . . ?
C8 N3 C19 N4 -163.68(19) . . . . ?
C8 N3 C19 C20 20.6(3) . . . . ?
C8 C25 C26 C27 -2.5(4) . . . . ?
C9 N3 C8 N2 -6.6(4) . . . . ?
C9 N3 C8 C25 176.4(2) . . . . ?
C9 N3 C19 N4 5.3(2) . . . . ?
C9 N3 C19 C20 -170.5(2) . . . . ?
C9 C10 C11 C12 -173.1(2) . . . . ?
C9 C10 C11 C44 3.9(3) . . . . ?
C9 C46 C47 C48 174.9(2) . . . . ?
C10 N4 C19 N3 -4.3(3) . . . . ?
C10 N4 C19 C20 171.0(2) . . . . ?
C10 C9 C46 C45 -9.5(3) . . . . ?
C10 C9 C46 C47 168.1(2) . . . . ?
C10 C11 C12 C13 177.8(2) . . . . ?
C10 C11 C44 C43 -178.6(2) . . . . ?
C10 C11 C44 C45 -2.9(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C11 C44 C45 C46 -4.3(3) . . . . ?
C11 C44 C45 C50 179.3(2) . . . . ?
C12 C11 C44 C43 -1.5(3) . . . . ?
C12 C11 C44 C45 174.2(2) . . . . ?
C12 C13 C14 C43 0.2(4) . . . . ?
C13 C14 C43 C44 -0.7(4) . . . . ?
C14 C43 C44 C11 1.4(4) . . . . ?
C14 C43 C44 C45 -174.3(2) . . . . ?
C15 C2AA C1AA C0AA 0.6(4) . . . . ?
C16 C4 C5 C6 -167.4(2) . . . . ?
C16 C4 C5 N31 9.3(4) . . . . ?
C17 C0AA C4 C5 -6.3(3) . . . . ?
C17 C0AA C4 C16 169.9(2) . . . . ?
C17 C18 C51 C52 -7.6(3) . . . . ?
C18 C17 C54 C53 -3.9(4) . . . . ?
C18 C51 C52 C53 0.0(4) . . . . ?
C19 N3 C8 N2 159.3(2) . . . . ?
C19 N3 C8 C25 -17.8(3) . . . . ?
C19 N3 C9 C10 -4.2(2) . . . . ?
C19 N3 C9 C46 172.5(2) . . . . ?
C19 N4 C10 C9 1.7(3) . . . . ?
C19 N4 C10 C11 -176.2(2) . . . . ?
C19 C20 C21 C22 107.1(3) . . . . ?
C19 C20 C24 C25 -1.5(3) . . . . ?
C19 C20 C24 C39 176.9(2) . . . . ?
C20 C21 C22 C23 -175.4(2) . . . . ?
C20 C24 C25 C8 3.3(3) . . . . ?
C20 C24 C25 C26 -177.6(2) . . . . ?
C20 C24 C39 C40 -102.6(3) . . . . ?
C21 C20 C24 C25 -174.2(2) . . . . ?
C21 C20 C24 C39 4.2(4) . . . . ?
C24 C20 C21 C22 -80.4(3) . . . . ?
C24 C25 C26 C27 178.3(2) . . . . ?
C24 C39 C40 C41 -172.9(2) . . . . ?
C25 C24 C39 C40 75.8(3) . . . . ?
C25 C26 C27 C7 -7.2(4) . . . . ?
C25 C26 C27 C28 172.3(2) . . . . ?
C26 C27 C28 C29 -175.5(2) . . . . ?
C26 C27 C28 C36 0.6(4) . . . . ?
C27 C28 C29 C30 -5.9(3) . . . . ?
C27 C28 C29 C33 -179.7(2) . . . . ?
C27 C28 C36 C37 -76.8(3) . . . . ?
C28 C29 C30 N1 -5.9(4) . . . . ?
C28 C29 C30 N31 -178.9(2) . . . . ?
C28 C29 C33 C34 -83.1(3) . . . . ?
C28 C36 C37 C38 -174.3(3) . . . . ?
C29 C28 C36 C37 99.2(3) . . . . ?
C29 C30 N31 C5 168.3(2) . . . . ?
C29 C30 N31 C32 -29.0(4) . . . . ?
C29 C33 C34 C35 -165.7(3) . . . . ?
C30 N1 C6 C5 -3.0(2) . . . . ?
C30 N1 C6 C18 173.6(2) . . . . ?
C30 N1 C7 N2 157.2(2) . . . . ?
C30 N1 C7 C27 -20.7(3) . . . . ?
C30 C29 C33 C34 103.1(3) . . . . ?
N31 C5 C6 N1 -0.4(3) . . . . ?
N31 C5 C6 C18 -177.5(2) . . . . ?
C33 C29 C30 N1 168.2(2) . . . . ?
C33 C29 C30 N31 -4.8(4) . . . . ?
C36 C28 C29 C30 178.1(2) . . . . ?
C36 C28 C29 C33 4.3(4) . . . . ?
C39 C24 C25 C8 -175.1(2) . . . . ?
C39 C24 C25 C26 3.9(4) . . . . ?
C42 N4 C10 C9 -162.4(2) . . . . ?
C42 N4 C10 C11 19.7(4) . . . . ?
C42 N4 C19 N3 159.7(2) . . . . ?
C42 N4 C19 C20 -24.9(4) . . . . ?
C43 C44 C45 C46 171.2(2) . . . . ?
C43 C44 C45 C50 -5.1(3) . . . . ?
C44 C11 C12 C13 1.0(4) . . . . ?
C44 C45 C46 C9 10.3(3) . . . . ?
C44 C45 C46 C47 -167.5(2) . . . . ?
C44 C45 C50 C49 172.7(2) . . . . ?
C45 C46 C47 C48 -7.6(3) . . . . ?
C46 C9 C10 N4 -175.5(2) . . . . ?
C46 C9 C10 C11 2.6(4) . . . . ?
C46 C45 C50 C49 -3.8(4) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C47 C48 C49 C50 4.8(4) . . . . ?
C48 C49 C50 C45 -3.2(4) . . . . ?
C50 C45 C46 C9 -173.3(2) . . . . ?
C50 C45 C46 C47 9.0(3) . . . . ?
C51 C52 C53 C54 5.8(4) . . . . ?
C52 C53 C54 C17 -3.7(4) . . . . ?
C54 C17 C18 C6 -171.7(2) . . . . ?
C54 C17 C18 C51 9.5(3) . . . . ?
Cl2 C3 C31 Cl1 174.9(3) . . . . ?
Cl1A C31A C3A Cl2A 177.2(10) . . . . ?
