#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:54:54 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569528.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_1569528
loop_
_publ_author_name
'Leng, Mingwan'
'Koripally, Nandu'
'Huang, Junjie'
'Vriza, Aikaterini'
'Lee, Kyeong Yeon'
'Ji, Xiaozhou'
'Li, Chenxuan'
'Hays, Megan'
'Tu, Qing'
'Dunbar, Kim'
'Xu, Jie'
'Ng, Tse Nga'
'Fang, Lei'
_publ_section_title
;
 Synthesis and exceptional operational durability of polyaniline-inspired
 conductive ladder polymers.
;
_journal_issue                   10
_journal_name_full               'Materials horizons'
_journal_page_first              4354
_journal_page_last               4364
_journal_paper_doi               10.1039/d3mh00883e
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'Br, 2(C26 H24 N O2), 3.8(C H2 Cl2)'
_chemical_formula_sum            'C55.8 H55.6 Br Cl7.6 N2 O4'
_chemical_formula_weight         1167.55
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.925(2)
_cell_angle_beta                 92.264(2)
_cell_angle_gamma                116.0580(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0055(5)
_cell_length_b                   13.0942(5)
_cell_length_c                   18.4103(7)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.062
_cell_measurement_theta_min      2.405
_cell_volume                     2809.78(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 4 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.153
_diffrn_reflns_theta_min         2.406
_diffrn_source                   'Bruker Venture Cu-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  0.3508
_exptl_absorpt_correction_T_min  0.1360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.3877.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             1201
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.107
_refine_diff_density_max         2.025
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10644
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0773P)²+4.9363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10245
_reflns_number_total             10644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh00883e2.cif
_cod_data_source_block           lf_ml2116
_cod_depositor_comments
'Adding full bibliography for 1569527--1569529.cif.'
_cod_original_formula_sum        'C55.80 H55.60 Br Cl7.60 N2 O4'
_cod_database_code               1569528
_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   0.634
_shelx_estimated_absorpt_t_min   0.230
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl2-C1A = Cl3-C1A
 1.771 with sigma of 0.01
 Cl1-Cl4
 2.916 with sigma of 0.03
 Cl1-C1C = Cl4-C1C
 1.771 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl4T \\sim Cl5T \\sim C6T: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl2 \\sim Cl3 \\sim C1A: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Cl1 \\sim Cl4 \\sim C1C: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(Cl5T) = Uanis(Cl5S)
Uanis(Cl2M) = Uanis(Cl10)
Uanis(C12M) = Uanis(C12S)
4. Rigid body (RIGU) restrains
 Cl4T, Cl5T, C6T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, Cl3, C1A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl1, Cl4, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{Cl1S, Cl2S, C3S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl4S, Cl5S, C6S}
{Cl1S, Cl2S, C3S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl10, Cl11, C12S}
{Cl1S, Cl2S, C3S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl1M, Cl2M, C12M}
{Cl1S, Cl2S, C3S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl4T, Cl5T, C6T}
6. Others
 Sof(Cl4T)=Sof(Cl5T)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=1-FVAR(1)
 Sof(Cl4S)=Sof(Cl5S)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=FVAR(1)
 Sof(Cl1M)=Sof(Cl2M)=Sof(C12M)=Sof(H12I)=Sof(H12J)=1-FVAR(2)
 Sof(Cl10)=Sof(Cl11)=Sof(C12S)=Sof(H12G)=Sof(H12H)=FVAR(2)
 Fixed Sof: Cl1S(0.84) Cl2S(0.84) C3S(0.84) H3SA(0.84) H3SB(0.84) Cl7S(0.81)
 Cl8S(0.81) C9S(0.81) H9SA(0.81) H9SB(0.81) Cl1(0.08) Cl4(0.08) C1C(0.08)
 H1CA(0.08) H1CB(0.08) Cl2(0.07) Cl3(0.07) C1A(0.07) H1AA(0.07) H1AB(0.07)
7.a Free rotating group:
 Cl1(Cl4,C1C), Cl2(Cl3,C1A,Cl4T,Cl5T,C6T)
7.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C6S(H6SA,H6SB), C9S(H9SA,H9SB), C12S(H12G,H12H), C1C(H1CA,
 H1CB), C12M(H12I,H12J), C1A(H1AA,H1AB), C6T(H6TA,H6TB)
7.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C7(H7), C10(H10), C14(H14), C15(H15), C17(H17), C18(H18),
 C21(H21), C22(H22), C24(H24), C25(H25), N1B(H1B), C1B(H1BA), C7B(H7B),
 C10B(H10B), C14B(H14B), C15B(H15B), C17B(H17B), C18B(H18B), C21B(H21B),
 C22B(H22B), C24B(H24B), C25B(H25B)
7.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F), C19B(H19D,H19E,H19F),
 C26B(H26D,H26E,H26F)
;
_olex2_submission_original_sample_id LFB_ML_230201_V_2116
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 1.07900(2) 0.39717(2) 0.74608(2) 0.02795(10) Uani 1 1 d . . . . .
O1 O 1.11043(17) 0.85929(15) 0.83837(9) 0.0256(4) Uani 1 1 d . . . . .
O2 O 1.11391(19) 1.00738(15) 0.74831(10) 0.0293(4) Uani 1 1 d . . . . .
N1 N 1.02596(18) 0.57605(17) 0.64279(11) 0.0191(4) Uani 1 1 d . . . . .
H1 H 1.022010 0.527722 0.675900 0.023 Uiso 1 1 calc R U . . .
C1 C 0.9983(2) 0.4288(2) 0.55426(13) 0.0190(5) Uani 1 1 d . . . . .
H1A H 0.997107 0.381526 0.592574 0.023 Uiso 1 1 calc R U . . .
C2 C 1.0129(2) 0.5403(2) 0.57176(13) 0.0170(4) Uani 1 1 d . . . . .
C3 C 1.01424(19) 0.61338(19) 0.51640(13) 0.0162(4) Uani 1 1 d . . . . .
C4 C 1.0229(2) 0.73259(19) 0.53397(12) 0.0162(4) Uani 1 1 d . . . . .
C5 C 1.0469(2) 0.7633(2) 0.61612(13) 0.0174(5) Uani 1 1 d . . . . .
C6 C 1.0453(2) 0.6852(2) 0.66596(13) 0.0176(5) Uani 1 1 d . . . . .
C7 C 1.0649(2) 0.7137(2) 0.74135(13) 0.0203(5) Uani 1 1 d . . . . .
H7 H 1.062347 0.658291 0.774199 0.024 Uiso 1 1 calc R U . . .
C8 C 1.0874(2) 0.8212(2) 0.76728(13) 0.0210(5) Uani 1 1 d . . . . .
C9 C 1.0901(2) 0.9025(2) 0.71748(14) 0.0222(5) Uani 1 1 d . . . . .
C10 C 1.0708(2) 0.8728(2) 0.64384(13) 0.0220(5) Uani 1 1 d . . . . .
H10 H 1.073758 0.928335 0.610972 0.026 Uiso 1 1 calc R U . . .
C11 C 1.1213(3) 0.7834(2) 0.88848(14) 0.0284(6) Uani 1 1 d . . . . .
H11A H 1.179190 0.759932 0.872702 0.043 Uiso 1 1 calc R U . . .
H11B H 1.047417 0.716142 0.890120 0.043 Uiso 1 1 calc R U . . .
H11C H 1.144740 0.821983 0.937042 0.043 Uiso 1 1 calc R U . . .
C12 C 1.1189(3) 1.0928(2) 0.69987(16) 0.0368(7) Uani 1 1 d . . . . .
H12A H 1.180964 1.107987 0.667109 0.055 Uiso 1 1 calc R U . . .
H12B H 1.133354 1.162974 0.728249 0.055 Uiso 1 1 calc R U . . .
H12C H 1.045805 1.065854 0.671181 0.055 Uiso 1 1 calc R U . . .
C13 C 1.1205(2) 0.81828(19) 0.49092(13) 0.0175(5) Uani 1 1 d . . . . .
C14 C 1.2333(2) 0.8704(2) 0.52094(15) 0.0247(5) Uani 1 1 d . . . . .
H14 H 1.249582 0.855829 0.569189 0.030 Uiso 1 1 calc R U . . .
C15 C 1.3217(2) 0.9432(2) 0.48099(18) 0.0339(6) Uani 1 1 d . . . . .
H15 H 1.397454 0.978148 0.502805 0.041 Uiso 1 1 calc R U . . .
C16 C 1.3027(3) 0.9667(3) 0.40988(19) 0.0372(7) Uani 1 1 d . . . . .
C17 C 1.1909(3) 0.9129(2) 0.37973(16) 0.0313(6) Uani 1 1 d . . . . .
H17 H 1.175248 0.925928 0.330968 0.038 Uiso 1 1 calc R U . . .
C18 C 1.1011(2) 0.8403(2) 0.41941(14) 0.0215(5) Uani 1 1 d . . . . .
H18 H 1.025456 0.805178 0.397388 0.026 Uiso 1 1 calc R U . . .
C19 C 1.3994(3) 1.0471(4) 0.3669(3) 0.0618(11) Uani 1 1 d . . . . .
H19A H 1.383124 1.022778 0.315039 0.093 Uiso 1 1 calc R U . . .
H19B H 1.471369 1.046042 0.383721 0.093 Uiso 1 1 calc R U . . .
H19C H 1.406419 1.124412 0.373926 0.093 Uiso 1 1 calc R U . . .
C20 C 0.9062(2) 0.7318(2) 0.51217(12) 0.0162(4) Uani 1 1 d . . . . .
C21 C 0.8979(2) 0.8335(2) 0.50519(14) 0.0214(5) Uani 1 1 d . . . . .
H21 H 0.965303 0.903601 0.511695 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7934(2) 0.8349(2) 0.48895(15) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.790428 0.905710 0.484990 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6929(2) 0.7340(3) 0.47838(15) 0.0301(6) Uani 1 1 d . . . . .
C24 C 0.7008(2) 0.6324(3) 0.48512(17) 0.0327(6) Uani 1 1 d . . . . .
H24 H 0.633414 0.562421 0.477924 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8055(2) 0.6308(2) 0.50222(15) 0.0249(5) Uani 1 1 d . . . . .
H25 H 0.808214 0.559981 0.507140 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5792(3) 0.7346(3) 0.4596(2) 0.0486(9) Uani 1 1 d . . . . .
H26A H 0.527298 0.701290 0.498548 0.073 Uiso 1 1 calc R U . . .
H26B H 0.545509 0.689700 0.413752 0.073 Uiso 1 1 calc R U . . .
H26C H 0.590825 0.813076 0.454254 0.073 Uiso 1 1 calc R U . . .
O1B O 0.62346(17) 0.3367(2) 0.66438(10) 0.0341(5) Uani 1 1 d . . . . .
O2B O 0.48422(16) 0.36680(18) 0.74956(10) 0.0311(4) Uani 1 1 d . . . . .
N1B N 0.91943(17) 0.45821(17) 0.85742(11) 0.0171(4) Uani 1 1 d . . . . .
H1B H 0.966914 0.457656 0.824830 0.020 Uiso 1 1 calc R U . . .
C1B C 1.06947(19) 0.49281(19) 0.94684(13) 0.0159(4) Uani 1 1 d . . . . .
H1BA H 1.115568 0.488447 0.909223 0.019 Uiso 1 1 calc R U . . .
C2B C 0.95799(19) 0.48044(18) 0.92822(12) 0.0149(4) Uani 1 1 d . . . . .
C3B C 0.88697(19) 0.48905(18) 0.98222(12) 0.0143(4) Uani 1 1 d . . . . .
C4B C 0.76884(18) 0.48472(18) 0.96222(12) 0.0147(4) Uani 1 1 d . . . . .
C5B C 0.7341(2) 0.44827(19) 0.88133(13) 0.0165(4) Uani 1 1 d . . . . .
C6B C 0.8087(2) 0.43624(19) 0.83361(13) 0.0169(4) Uani 1 1 d . . . . .
C7B C 0.7751(2) 0.3997(2) 0.76018(13) 0.0219(5) Uani 1 1 d . . . . .
H7B H 0.827610 0.391462 0.728826 0.026 Uiso 1 1 calc R U . . .
C8B C 0.6663(2) 0.3759(2) 0.73386(14) 0.0236(5) Uani 1 1 d . . . . .
C9B C 0.5896(2) 0.3908(2) 0.78100(14) 0.0229(5) Uani 1 1 d . . . . .
C10B C 0.6248(2) 0.4265(2) 0.85302(13) 0.0199(5) Uani 1 1 d . . . . .
H10B H 0.573051 0.436458 0.884213 0.024 Uiso 1 1 calc R U . . .
C11B C 0.7009(3) 0.3254(3) 0.61532(16) 0.0399(8) Uani 1 1 d . . . . .
H11D H 0.728300 0.271878 0.633860 0.060 Uiso 1 1 calc R U . . .
H11E H 0.766279 0.399822 0.611193 0.060 Uiso 1 1 calc R U . . .
H11F H 0.661205 0.296751 0.567301 0.060 Uiso 1 1 calc R U . . .
C12B C 0.4088(2) 0.3918(3) 0.79293(16) 0.0349(7) Uani 1 1 d . . . . .
H12D H 0.391878 0.345918 0.835735 0.052 Uiso 1 1 calc R U . . .
H12E H 0.337378 0.373987 0.764168 0.052 Uiso 1 1 calc R U . . .
H12F H 0.445407 0.472837 0.808685 0.052 Uiso 1 1 calc R U . . .
C13B C 0.78403(18) 0.60736(18) 0.97822(12) 0.0145(4) Uani 1 1 d . . . . .
C14B C 0.8130(2) 0.6850(2) 0.92371(13) 0.0187(5) Uani 1 1 d . . . . .
H14B H 0.817329 0.660445 0.875264 0.022 Uiso 1 1 calc R U . . .
C15B C 0.8358(2) 0.7979(2) 0.93919(14) 0.0220(5) Uani 1 1 d . . . . .
H15B H 0.856532 0.849406 0.901234 0.026 Uiso 1 1 calc R U . . .
C16B C 0.8287(2) 0.8367(2) 1.00895(14) 0.0223(5) Uani 1 1 d . . . . .
C17B C 0.8004(2) 0.7592(2) 1.06363(13) 0.0222(5) Uani 1 1 d . . . . .
H17B H 0.795670 0.783869 1.111959 0.027 Uiso 1 1 calc R U . . .
C18B C 0.7792(2) 0.6472(2) 1.04884(13) 0.0194(5) Uani 1 1 d . . . . .
H18B H 0.761020 0.596546 1.087241 0.023 Uiso 1 1 calc R U . . .
C19B C 0.8490(3) 0.9578(2) 1.02605(16) 0.0312(6) Uani 1 1 d . . . . .
H19D H 0.886783 0.983261 1.074844 0.047 Uiso 1 1 calc R U . . .
H19E H 0.775462 0.961778 1.024243 0.047 Uiso 1 1 calc R U . . .
H19F H 0.898061 1.007153 0.990151 0.047 Uiso 1 1 calc R U . . .
C20B C 0.67584(19) 0.39607(19) 1.00665(12) 0.0165(4) Uani 1 1 d . . . . .
C21B C 0.5807(2) 0.4091(2) 1.02823(14) 0.0221(5) Uani 1 1 d . . . . .
H21B H 0.574862 0.477322 1.018843 0.027 Uiso 1 1 calc R U . . .
C22B C 0.4940(2) 0.3236(2) 1.06342(16) 0.0292(6) Uani 1 1 d . . . . .
H22B H 0.429755 0.334395 1.077457 0.035 Uiso 1 1 calc R U . . .
C23B C 0.4999(2) 0.2232(2) 1.07827(16) 0.0319(6) Uani 1 1 d . . . . .
C24B C 0.5940(2) 0.2095(2) 1.05567(17) 0.0311(6) Uani 1 1 d . . . . .
H24B H 0.599156 0.140815 1.064526 0.037 Uiso 1 1 calc R U . . .
C25B C 0.6806(2) 0.2943(2) 1.02038(14) 0.0229(5) Uani 1 1 d . . . . .
H25B H 0.743944 0.282627 1.005438 0.027 Uiso 1 1 calc R U . . .
C26B C 0.4073(3) 0.1306(3) 1.1176(2) 0.0496(9) Uani 1 1 d . . . . .
H26D H 0.440930 0.116573 1.162455 0.074 Uiso 1 1 calc R U . . .
H26E H 0.372708 0.060519 1.086119 0.074 Uiso 1 1 calc R U . . .
H26F H 0.348179 0.154658 1.129587 0.074 Uiso 1 1 calc R U . . .
Cl1S Cl 0.78546(9) 0.17132(8) 0.88049(8) 0.0591(3) Uani 0.84 1 d D . P A 1
Cl2S Cl 0.93308(12) 0.07117(10) 0.83321(7) 0.0445(3) Uani 0.84 1 d D . P A 1
C3S C 0.9243(3) 0.1874(3) 0.8817(2) 0.0411(9) Uani 0.84 1 d D . P A 1
H3SA H 0.953638 0.192392 0.932825 0.049 Uiso 0.84 1 calc R U P A 1
H3SB H 0.973255 0.259336 0.859529 0.049 Uiso 0.84 1 calc R U P A 1
Cl4S Cl 0.38538(13) -0.03973(15) 0.76279(9) 0.0610(5) Uani 0.663(4) 1 d D . P B
1
Cl5S Cl 0.4539(4) 0.1192(6) 0.89245(15) 0.0614(5) Uani 0.663(4) 1 d D . P B 1
C6S C 0.3831(6) 0.0856(5) 0.8043(4) 0.0569(18) Uani 0.663(4) 1 d D . P B 1
H6SA H 0.421292 0.150521 0.773325 0.068 Uiso 0.663(4) 1 calc R U P B 1
H6SB H 0.302684 0.072752 0.808034 0.068 Uiso 0.663(4) 1 calc R U P B 1
Cl7S Cl 0.79162(15) -0.17389(15) 0.73878(7) 0.0762(4) Uani 0.81 1 d . . P C 1
Cl8S Cl 0.62353(12) -0.39666(13) 0.67227(9) 0.0772(4) Uani 0.81 1 d . . P C 1
C9S C 0.7613(5) -0.2851(6) 0.6765(3) 0.0752(19) Uani 0.81 1 d . . P C 1
H9SA H 0.816224 -0.317101 0.686944 0.090 Uiso 0.81 1 calc R U P C 1
H9SB H 0.776035 -0.254027 0.627697 0.090 Uiso 0.81 1 calc R U P C 1
Cl10 Cl 0.31545(14) -0.33210(14) 0.59307(9) 0.0489(3) Uani 0.781(3) 1 d D . P D
1
Cl11 Cl 0.36898(19) -0.32291(16) 0.74972(9) 0.0936(7) Uani 0.781(3) 1 d D . P D
1
C12S C 0.3368(4) -0.4050(4) 0.6669(3) 0.0546(12) Uani 0.781(3) 1 d D . P D 1
H12G H 0.266658 -0.476918 0.671108 0.066 Uiso 0.781(3) 1 calc R U P D 1
H12H H 0.400472 -0.424722 0.657239 0.066 Uiso 0.781(3) 1 calc R U P D 1
Cl1 Cl 0.5935(18) -0.296(2) 0.7612(12) 0.115(5) Uani 0.08 1 d DG U P E 2
Cl4 Cl 0.7577(15) -0.3703(14) 0.7047(7) 0.075(4) Uani 0.08 1 d DG U P E 2
C1C C 0.736(2) -0.2520(13) 0.734(4) 0.101(7) Uani 0.08 1 d DG U P E 2
H1CA H 0.750055 -0.199590 0.694189 0.122 Uiso 0.08 1 calc R U P E 2
H1CB H 0.790814 -0.210210 0.775696 0.122 Uiso 0.08 1 calc R U P E 2
Cl1M Cl 0.3476(5) -0.2132(7) 0.7288(4) 0.092(3) Uani 0.219(3) 1 d D . P D 2
Cl2M Cl 0.3270(6) -0.3573(6) 0.6050(4) 0.0489(3) Uani 0.219(3) 1 d D . P D 2
C12M C 0.3514(16) -0.3405(13) 0.6989(8) 0.0546(12) Uani 0.219(3) 1 d D . P D 2
H12I H 0.427101 -0.337368 0.712761 0.066 Uiso 0.219(3) 1 calc R U P D 2
H12J H 0.291765 -0.405877 0.721926 0.066 Uiso 0.219(3) 1 calc R U P D 2
Cl2 Cl 0.7155(6) 0.1199(10) 0.8159(5) 0.107(6) Uani 0.07 1 d DG U P F 2
Cl3 Cl 0.8915(10) 0.0396(16) 0.8068(8) 0.065(5) Uani 0.07 1 d DG U P F 2
C1A C 0.8652(6) 0.1603(14) 0.8184(7) 0.083(7) Uani 0.07 1 d DG U P F 2
H1AA H 0.900035 0.212630 0.779244 0.099 Uiso 0.07 1 calc R U P F 2
H1AB H 0.901346 0.201203 0.865626 0.099 Uiso 0.07 1 calc R U P F 2
Cl4T Cl 0.4189(4) 0.0960(4) 0.7221(3) 0.0992(16) Uani 0.337(4) 1 d DG U P B 2
Cl5T Cl 0.4611(9) 0.1232(14) 0.8768(3) 0.0614(5) Uani 0.337(4) 1 d DG U P B 2
C6T C 0.3699(6) 0.0391(9) 0.8043(4) 0.093(7) Uani 0.337(4) 1 d DG U P B 2
H6TA H 0.364650 -0.038643 0.804976 0.112 Uiso 0.337(4) 1 calc R U P B 2
H6TB H 0.292078 0.033267 0.809742 0.112 Uiso 0.337(4) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0320
0.00 -1.00 0.00 0.0530
1.00 0.00 0.00 0.1910
1.00 -1.00 0.00 0.1920
-1.00 1.00 0.00 0.1580
-1.00 0.00 0.00 0.1750
0.00 0.00 1.00 0.0550
0.00 0.00 -1.00 0.0940
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
C8 O1 C11 116.46(19) . . ?
C9 O2 C12 117.0(2) . . ?
C2 N1 H1 118.4 . . ?
C2 N1 C6 123.2(2) . . ?
C6 N1 H1 118.4 . . ?
C2 C1 H1A 119.0 . . ?
C3 C1 H1A 119.0 2_766 . ?
C3 C1 C2 122.0(2) 2_766 . ?
N1 C2 C1 118.4(2) . . ?
N1 C2 C3 120.6(2) . . ?
C1 C2 C3 120.9(2) . . ?
C1 C3 C2 117.1(2) 2_766 . ?
C1 C3 C4 120.8(2) 2_766 . ?
C2 C3 C4 122.0(2) . . ?
C3 C4 C13 107.90(18) . . ?
C3 C4 C20 108.76(18) . . ?
C5 C4 C3 110.45(18) . . ?
C5 C4 C13 110.77(19) . . ?
C5 C4 C20 107.43(18) . . ?
C13 C4 C20 111.52(19) . . ?
C6 C5 C4 122.3(2) . . ?
C6 C5 C10 117.2(2) . . ?
C10 C5 C4 120.5(2) . . ?
N1 C6 C5 120.8(2) . . ?
N1 C6 C7 117.3(2) . . ?
C5 C6 C7 121.8(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
O1 C8 C7 125.3(2) . . ?
O1 C8 C9 115.4(2) . . ?
C7 C8 C9 119.3(2) . . ?
O2 C9 C8 115.0(2) . . ?
O2 C9 C10 125.2(2) . . ?
C10 C9 C8 119.8(2) . . ?
C5 C10 H10 119.0 . . ?
C9 C10 C5 122.0(2) . . ?
C9 C10 H10 119.0 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C4 120.7(2) . . ?
C18 C13 C4 121.5(2) . . ?
C18 C13 C14 117.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C19 121.7(3) . . ?
C17 C16 C15 117.2(3) . . ?
C17 C16 C19 121.1(3) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C4 120.6(2) . . ?
C21 C20 C25 117.6(2) . . ?
C25 C20 C4 121.8(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C26 121.4(3) . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 C26 120.9(3) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C24 120.7(2) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8B O1B C11B 116.5(2) . . ?
C9B O2B C12B 116.8(2) . . ?
C2B N1B H1B 118.4 . . ?
C2B N1B C6B 123.3(2) . . ?
C6B N1B H1B 118.4 . . ?
C2B C1B H1BA 119.1 . . ?
C3B C1B H1BA 119.1 2_767 . ?
C3B C1B C2B 121.8(2) 2_767 . ?
N1B C2B C1B 118.4(2) . . ?
N1B C2B C3B 120.4(2) . . ?
C1B C2B C3B 121.2(2) . . ?
C1B C3B C2B 117.0(2) 2_767 . ?
C1B C3B C4B 121.2(2) 2_767 . ?
C2B C3B C4B 121.7(2) . . ?
C3B C4B C13B 105.25(17) . . ?
C3B C4B C20B 110.36(18) . . ?
C5B C4B C3B 110.54(18) . . ?
C5B C4B C13B 110.51(18) . . ?
C5B C4B C20B 107.22(17) . . ?
C20B C4B C13B 113.00(18) . . ?
C6B C5B C4B 122.2(2) . . ?
C6B C5B C10B 117.4(2) . . ?
C10B C5B C4B 120.4(2) . . ?
N1B C6B C5B 120.8(2) . . ?
N1B C6B C7B 117.4(2) . . ?
C5B C6B C7B 121.8(2) . . ?
C6B C7B H7B 120.1 . . ?
C8B C7B C6B 119.8(2) . . ?
C8B C7B H7B 120.1 . . ?
O1B C8B C7B 124.9(2) . . ?
O1B C8B C9B 115.7(2) . . ?
C7B C8B C9B 119.4(2) . . ?
O2B C9B C8B 115.1(2) . . ?
O2B C9B C10B 125.4(2) . . ?
C10B C9B C8B 119.5(2) . . ?
C5B C10B H10B 119.0 . . ?
C9B C10B C5B 122.0(2) . . ?
C9B C10B H10B 119.0 . . ?
O1B C11B H11D 109.5 . . ?
O1B C11B H11E 109.5 . . ?
O1B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O2B C12B H12D 109.5 . . ?
O2B C12B H12E 109.5 . . ?
O2B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B C4B 120.8(2) . . ?
C14B C13B C18B 117.6(2) . . ?
C18B C13B C4B 121.3(2) . . ?
C13B C14B H14B 119.5 . . ?
C15B C14B C13B 121.0(2) . . ?
C15B C14B H14B 119.5 . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B C14B 121.3(2) . . ?
C16B C15B H15B 119.4 . . ?
C15B C16B C17B 117.7(2) . . ?
C15B C16B C19B 121.9(2) . . ?
C17B C16B C19B 120.4(2) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B C16B 121.3(2) . . ?
C18B C17B H17B 119.3 . . ?
C13B C18B H18B 119.5 . . ?
C17B C18B C13B 121.0(2) . . ?
C17B C18B H18B 119.5 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C4B 122.4(2) . . ?
C21B C20B C25B 117.9(2) . . ?
C25B C20B C4B 119.5(2) . . ?
C20B C21B H21B 119.5 . . ?
C20B C21B C22B 121.0(2) . . ?
C22B C21B H21B 119.5 . . ?
C21B C22B H22B 119.4 . . ?
C23B C22B C21B 121.1(3) . . ?
C23B C22B H22B 119.4 . . ?
C22B C23B C24B 117.9(2) . . ?
C22B C23B C26B 121.6(3) . . ?
C24B C23B C26B 120.5(3) . . ?
C23B C24B H24B 119.3 . . ?
C23B C24B C25B 121.3(3) . . ?
C25B C24B H24B 119.3 . . ?
C20B C25B H25B 119.6 . . ?
C24B C25B C20B 120.8(2) . . ?
C24B C25B H25B 119.6 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
Cl1S C3S Cl2S 111.6(2) . . ?
Cl1S C3S H3SA 109.3 . . ?
Cl1S C3S H3SB 109.3 . . ?
Cl2S C3S H3SA 109.3 . . ?
Cl2S C3S H3SB 109.3 . . ?
H3SA C3S H3SB 108.0 . . ?
Cl4S C6S H6SA 109.4 . . ?
Cl4S C6S H6SB 109.4 . . ?
Cl5S C6S Cl4S 111.2(5) . . ?
Cl5S C6S H6SA 109.4 . . ?
Cl5S C6S H6SB 109.4 . . ?
H6SA C6S H6SB 108.0 . . ?
Cl7S C9S Cl8S 117.6(3) . . ?
Cl7S C9S H9SA 107.9 . . ?
Cl7S C9S H9SB 107.9 . . ?
Cl8S C9S H9SA 107.9 . . ?
Cl8S C9S H9SB 107.9 . . ?
H9SA C9S H9SB 107.2 . . ?
Cl10 C12S H12G 109.2 . . ?
Cl10 C12S H12H 109.2 . . ?
Cl11 C12S Cl10 112.0(3) . . ?
Cl11 C12S H12G 109.2 . . ?
Cl11 C12S H12H 109.2 . . ?
H12G C12S H12H 107.9 . . ?
Cl1 C1C H1CA 109.5 . . ?
Cl1 C1C H1CB 109.5 . . ?
Cl4 C1C Cl1 110.8 . . ?
Cl4 C1C H1CA 109.5 . . ?
Cl4 C1C H1CB 109.5 . . ?
H1CA C1C H1CB 108.1 . . ?
Cl1M C12M H12I 110.0 . . ?
Cl1M C12M H12J 110.0 . . ?
Cl2M C12M Cl1M 108.5(9) . . ?
Cl2M C12M H12I 110.0 . . ?
Cl2M C12M H12J 110.0 . . ?
H12I C12M H12J 108.4 . . ?
Cl2 C1A H1AA 109.5 . . ?
Cl2 C1A H1AB 109.5 . . ?
Cl3 C1A Cl2 110.8 . . ?
Cl3 C1A H1AA 109.5 . . ?
Cl3 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 108.1 . . ?
Cl4T C6T Cl5T 111.0 . . ?
Cl4T C6T H6TA 109.4 . . ?
Cl4T C6T H6TB 109.4 . . ?
Cl5T C6T H6TA 109.4 . . ?
Cl5T C6T H6TB 109.4 . . ?
H6TA C6T H6TB 108.0 . . ?
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
O1 C8 1.359(3) . ?
O1 C11 1.426(3) . ?
O2 C9 1.365(3) . ?
O2 C12 1.435(3) . ?
N1 H1 0.8800 . ?
N1 C2 1.353(3) . ?
N1 C6 1.387(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.411(3) . ?
C1 C3 1.371(3) 2_766 ?
C2 C3 1.417(3) . ?
C3 C4 1.537(3) . ?
C4 C5 1.536(3) . ?
C4 C13 1.544(3) . ?
C4 C20 1.551(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.400(3) . ?
C6 C7 1.409(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(3) . ?
C8 C9 1.419(3) . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(3) . ?
C13 C18 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 C17 1.389(5) . ?
C16 C19 1.513(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.392(3) . ?
C20 C25 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(4) . ?
C23 C24 1.388(4) . ?
C23 C26 1.509(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1B C8B 1.363(3) . ?
O1B C11B 1.430(3) . ?
O2B C9B 1.363(3) . ?
O2B C12B 1.426(3) . ?
N1B H1B 0.8800 . ?
N1B C2B 1.353(3) . ?
N1B C6B 1.388(3) . ?
C1B H1BA 0.9500 . ?
C1B C2B 1.413(3) . ?
C1B C3B 1.373(3) 2_767 ?
C2B C3B 1.418(3) . ?
C3B C4B 1.542(3) . ?
C4B C5B 1.536(3) . ?
C4B C13B 1.546(3) . ?
C4B C20B 1.545(3) . ?
C5B C6B 1.390(3) . ?
C5B C10B 1.396(3) . ?
C6B C7B 1.405(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.372(3) . ?
C8B C9B 1.419(4) . ?
C9B C10B 1.381(3) . ?
C10B H10B 0.9500 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.395(3) . ?
C13B C18B 1.399(3) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.391(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.387(4) . ?
C16B C17B 1.396(4) . ?
C16B C19B 1.509(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.383(3) . ?
C18B H18B 0.9500 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.392(3) . ?
C20B C25B 1.392(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.394(4) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.386(4) . ?
C23B C24B 1.390(4) . ?
C23B C26B 1.513(4) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.390(4) . ?
C25B H25B 0.9500 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
Cl1S C3S 1.722(4) . ?
Cl2S C3S 1.788(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
Cl4S C6S 1.799(7) . ?
Cl5S C6S 1.775(7) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
Cl7S C9S 1.714(6) . ?
Cl8S C9S 1.741(6) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
Cl10 C12S 1.769(5) . ?
Cl11 C12S 1.761(5) . ?
C12S H12G 0.9900 . ?
C12S H12H 0.9900 . ?
Cl1 C1C 1.7772 . ?
Cl4 C1C 1.7657 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
Cl1M C12M 1.760(13) . ?
Cl2M C12M 1.735(14) . ?
C12M H12I 0.9900 . ?
C12M H12J 0.9900 . ?
Cl2 C1A 1.7770 . ?
Cl3 C1A 1.7655 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
Cl4T C6T 1.7288 . ?
Cl5T C6T 1.7412 . ?
C6T H6TA 0.9900 . ?
C6T H6TB 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
O1 C8 C9 O2 -0.8(3) . . . . ?
O1 C8 C9 C10 178.3(2) . . . . ?
O2 C9 C10 C5 179.9(2) . . . . ?
N1 C2 C3 C1 179.3(2) . . . 2_766 ?
N1 C2 C3 C4 -3.9(3) . . . . ?
N1 C6 C7 C8 178.3(2) . . . . ?
C1 C2 C3 C1 -0.5(4) . . . 2_766 ?
C1 C2 C3 C4 176.4(2) . . . . ?
C1 C3 C4 C5 -175.1(2) 2_766 . . . ?
C1 C3 C4 C13 -53.8(3) 2_766 . . . ?
C1 C3 C4 C20 67.3(3) 2_766 . . . ?
C2 N1 C6 C5 3.1(4) . . . . ?
C2 N1 C6 C7 -176.0(2) . . . . ?
C2 C3 C4 C5 8.2(3) . . . . ?
C2 C3 C4 C13 129.4(2) . . . . ?
C2 C3 C4 C20 -109.5(2) . . . . ?
C3 C1 C2 N1 -179.3(2) 2_766 . . . ?
C3 C1 C2 C3 0.5(4) 2_766 . . . ?
C3 C4 C5 C6 -7.5(3) . . . . ?
C3 C4 C5 C10 172.9(2) . . . . ?
C3 C4 C13 C14 -89.2(3) . . . . ?
C3 C4 C13 C18 86.2(3) . . . . ?
C3 C4 C20 C21 -164.0(2) . . . . ?
C3 C4 C20 C25 19.0(3) . . . . ?
C4 C5 C6 N1 2.5(4) . . . . ?
C4 C5 C6 C7 -178.5(2) . . . . ?
C4 C5 C10 C9 178.5(2) . . . . ?
C4 C13 C14 C15 177.0(2) . . . . ?
C4 C13 C18 C17 -176.4(2) . . . . ?
C4 C20 C21 C22 -177.1(2) . . . . ?
C4 C20 C25 C24 177.7(2) . . . . ?
C5 C4 C13 C14 31.8(3) . . . . ?
C5 C4 C13 C18 -152.8(2) . . . . ?
C5 C4 C20 C21 76.4(3) . . . . ?
C5 C4 C20 C25 -100.6(3) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C6 N1 C2 C1 177.4(2) . . . . ?
C6 N1 C2 C3 -2.4(4) . . . . ?
C6 C5 C10 C9 -1.1(4) . . . . ?
C6 C7 C8 O1 -178.3(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 O2 -179.6(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C5 0.8(4) . . . . ?
C10 C5 C6 N1 -178.0(2) . . . . ?
C10 C5 C6 C7 1.0(4) . . . . ?
C11 O1 C8 C7 5.7(4) . . . . ?
C11 O1 C8 C9 -173.0(2) . . . . ?
C12 O2 C9 C8 179.2(3) . . . . ?
C12 O2 C9 C10 0.1(4) . . . . ?
C13 C4 C5 C6 -127.0(2) . . . . ?
C13 C4 C5 C10 53.5(3) . . . . ?
C13 C4 C20 C21 -45.1(3) . . . . ?
C13 C4 C20 C25 137.9(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C14 C15 C16 C19 179.4(3) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C18 C13 C14 C15 1.4(4) . . . . ?
C19 C16 C17 C18 -178.9(3) . . . . ?
C20 C4 C5 C6 110.9(2) . . . . ?
C20 C4 C5 C10 -68.6(3) . . . . ?
C20 C4 C13 C14 151.4(2) . . . . ?
C20 C4 C13 C18 -33.2(3) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C20 C25 C24 0.7(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C21 C22 C23 C26 -179.1(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C20 -0.9(4) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
C26 C23 C24 C25 179.8(3) . . . . ?
O1B C8B C9B O2B -1.8(4) . . . . ?
O1B C8B C9B C10B 177.8(2) . . . . ?
O2B C9B C10B C5B 179.3(2) . . . . ?
N1B C2B C3B C1B 177.4(2) . . . 2_767 ?
N1B C2B C3B C4B -5.7(3) . . . . ?
N1B C6B C7B C8B 179.5(2) . . . . ?
C1B C2B C3B C1B -1.5(3) . . . 2_767 ?
C1B C2B C3B C4B 175.3(2) . . . . ?
C1B C3B C4B C5B -172.7(2) 2_767 . . . ?
C1B C3B C4B C13B 67.9(3) 2_767 . . . ?
C1B C3B C4B C20B -54.3(3) 2_767 . . . ?
C2B N1B C6B C5B 7.1(3) . . . . ?
C2B N1B C6B C7B -171.8(2) . . . . ?
C2B C3B C4B C5B 10.6(3) . . . . ?
C2B C3B C4B C13B -108.7(2) . . . . ?
C2B C3B C4B C20B 129.0(2) . . . . ?
C3B C1B C2B N1B -177.4(2) 2_767 . . . ?
C3B C1B C2B C3B 1.6(4) 2_767 . . . ?
C3B C4B C5B C6B -7.4(3) . . . . ?
C3B C4B C5B C10B 172.9(2) . . . . ?
C3B C4B C13B C14B 93.0(2) . . . . ?
C3B C4B C13B C18B -81.3(2) . . . . ?
C3B C4B C20B C21B 147.8(2) . . . . ?
C3B C4B C20B C25B -38.1(3) . . . . ?
C4B C5B C6B N1B -0.7(3) . . . . ?
C4B C5B C6B C7B 178.1(2) . . . . ?
C4B C5B C10B C9B -178.4(2) . . . . ?
C4B C13B C14B C15B -174.8(2) . . . . ?
C4B C13B C18B C17B 175.6(2) . . . . ?
C4B C20B C21B C22B 175.1(2) . . . . ?
C4B C20B C25B C24B -175.4(2) . . . . ?
C5B C4B C13B C14B -26.4(3) . . . . ?
C5B C4B C13B C18B 159.3(2) . . . . ?
C5B C4B C20B C21B -91.7(3) . . . . ?
C5B C4B C20B C25B 82.3(3) . . . . ?
C5B C6B C7B C8B 0.6(4) . . . . ?
C6B N1B C2B C1B 175.1(2) . . . . ?
C6B N1B C2B C3B -3.8(3) . . . . ?
C6B C5B C10B C9B 2.0(4) . . . . ?
C6B C7B C8B O1B -177.9(2) . . . . ?
C6B C7B C8B C9B 1.3(4) . . . . ?
C7B C8B C9B O2B 179.0(2) . . . . ?
C7B C8B C9B C10B -1.5(4) . . . . ?
C8B C9B C10B C5B -0.2(4) . . . . ?
C10B C5B C6B N1B 178.9(2) . . . . ?
C10B C5B C6B C7B -2.2(3) . . . . ?
C11B O1B C8B C7B -3.1(4) . . . . ?
C11B O1B C8B C9B 177.6(3) . . . . ?
C12B O2B C9B C8B -173.7(3) . . . . ?
C12B O2B C9B C10B 6.8(4) . . . . ?
C13B C4B C5B C6B 108.7(2) . . . . ?
C13B C4B C5B C10B -71.0(3) . . . . ?
C13B C4B C20B C21B 30.3(3) . . . . ?
C13B C4B C20B C25B -155.6(2) . . . . ?
C13B C14B C15B C16B -1.0(4) . . . . ?
C14B C13B C18B C17B 1.1(3) . . . . ?
C14B C15B C16B C17B 1.4(4) . . . . ?
C14B C15B C16B C19B -177.8(2) . . . . ?
C15B C16B C17B C18B -0.5(4) . . . . ?
C16B C17B C18B C13B -0.8(4) . . . . ?
C18B C13B C14B C15B -0.3(3) . . . . ?
C19B C16B C17B C18B 178.7(2) . . . . ?
C20B C4B C5B C6B -127.8(2) . . . . ?
C20B C4B C5B C10B 52.6(3) . . . . ?
C20B C4B C13B C14B -146.5(2) . . . . ?
C20B C4B C13B C18B 39.2(3) . . . . ?
C20B C21B C22B C23B 0.3(4) . . . . ?
C21B C20B C25B C24B -1.1(4) . . . . ?
C21B C22B C23B C24B -1.2(4) . . . . ?
C21B C22B C23B C26B 178.9(3) . . . . ?
C22B C23B C24B C25B 1.1(4) . . . . ?
C23B C24B C25B C20B 0.1(4) . . . . ?
C25B C20B C21B C22B 0.9(4) . . . . ?
C26B C23B C24B C25B -179.1(3) . . . . ?
