#------------------------------------------------------------------------------
#$Date: 2025-07-04 22:09:40 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250641.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_7250641
loop_
_publ_author_name
'Wu, Yingcong'
'Ma, Wanzun'
'Wei, Dehui'
'Liu, Gen'
'Wei, Huiqi'
'Zhao, Xinyun'
'Wu, Lamei'
'Huang, Zhengxi'
'Zhang, Zhan'
_publ_section_title
;
 A self-assembled supramolecular capsule that cocrystallizes with
 1,4-disubstituted benzene derivatives
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2287
_journal_page_last               2291
_journal_paper_doi               10.1039/D5CE00115C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '2(C43 H57 N5 O4), 4(C H4 O), 2(C H2 Cl2)'
_chemical_formula_sum            'C92 H134 Cl4 N10 O12'
_chemical_formula_weight         1713.88
_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             2021-03-16
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) 
;
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.794(2)
_cell_angle_beta                 90.793(2)
_cell_angle_gamma                113.600(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1531(9)
_cell_length_b                   17.6198(11)
_cell_length_c                   19.7365(12)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.73
_cell_measurement_theta_min      3.62
_cell_volume                     4677.8(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62623
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.998
_diffrn_reflns_theta_min         2.010
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         20537
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0914P)²+5.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19085
_reflns_number_total             20537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00115c2.cif
_cod_data_source_block           210315e_0m
_cod_database_code               7250641
_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   0.899
_shelx_estimated_absorpt_t_min   0.881
_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, All O(H) groups 
2. Restrained distances 
 C3A-C11A \\sim C3B-C11B 
 with sigma of 0.04 
 C1A-N1A \\sim C1B-N1B 
 with sigma of 0.02 
 C1A-C2A \\sim C1B-C2B 
 with sigma of 0.02 
 C1A-C5A \\sim C1B-C5A 
 with sigma of 0.02 
 C4A-N1A \\sim C4B-N1B 
 with sigma of 0.02 
 C10A-C11A \\sim C10B-C11B 
 with sigma of 0.02 
 C2A-C9A \\sim C2B-C9B 
 with sigma of 0.04 
 C12A-N1A \\sim C12A-N1B 
 with sigma of 0.04 
 C8A-C9A \\sim C8B-C9B 
 with sigma of 0.02 
 C2A-N1A \\sim C2B-N1B 
 with sigma of 0.04 
 C1A-C3A \\sim C1B-C3B 
 with sigma of 0.04 
 C1A-C4A \\sim C1B-C4B 
 with sigma of 0.04 
 C5A-N1A \\sim C5A-N1B 
 with sigma of 0.04 
 C3A-N1A \\sim C3B-N1B 
 with sigma of 0.04 
 C1A-C8A \\sim C1B-C8B 
 with sigma of 0.04 
 C5A-C1A \\sim C5A-C1B 
 with sigma of 0.005 
 C3A-C10A \\sim C3B-C10B 
 with sigma of 0.02 
 C2A-C8A \\sim C2B-C8B 
 with sigma of 0.02 
 C3A-C4A \\sim C3B-C4B 
 with sigma of 0.02 
 C2A-C3A \\sim C2B-C3B 
 with sigma of 0.02 
 C4A-C10A \\sim C4B-C10B 
 with sigma of 0.04 
 C4A-C12A \\sim C4B-C12A 
 with sigma of 0.02 
 C2A-C4A \\sim C2B-C4B 
 with sigma of 0.04 
 C2A-C5A \\sim C2B-C5A 
 with sigma of 0.04 
 C2A-C10A \\sim C2B-C10B 
 with sigma of 0.04 
 C3A-C8A \\sim C3B-C8B 
 with sigma of 0.04 
 C3A-C12A \\sim C3B-C12A 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(N1A) = Uanis(N1B) 
Uanis(C1A) = Uanis(C1B) 
4. Others 
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(N1B)=Sof(H1B)=Sof(C8B)=Sof(H8BA)= 
 Sof(H8BB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10C)=Sof(H10D)= 
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1) 
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)= 
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C11A)= 
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(N1A)=Sof(H1A)=FVAR(1) 
5.a Secondary CH2 refined with riding coordinates: 
 C6(H6A,H6B), C8(H8A,H8B), C10(H10E,H10F), C16(H16C,H16D), C18(H18C,H18D), 
 C29(H29C,H29D), C31(H31C,H31D), C37(H37C,H37D), C39(H39C,H39D), C42(H42C,H42D), 
  C6A(H6AA,H6AB), C8A(H8AA,H8AB), C10A(H10A,H10B), C16A(H16A,H16B), C18A(H18A, 
 H18B), C29A(H29A,H29B), C31A(H31A,H31B), C37A(H37A,H37B), C39A(H39A,H39B), 
 C42A(H42A,H42B), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C8B(H8BA,H8BB), C10B(H10C, 
 H10D) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), N1(H1), N2(H2), N4(H4), N5(H5), C21A(H21A), 
 C22A(H22A), C23A(H23A), N1A(H1A), N2A(H2A), N4A(H4A), N5A(H5A), N1B(H1B) 
5.c Tetrahedral OH refined with riding coordinates: 
 O1S(H1S), O4S(H4S) 
5.d Idealised Me refined as rotating group: 
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11G,H11H,H11I), C17(H17D,H17E,H17F), 
 C19(H19D,H19E,H19F), C30(H30D,H30E,H30F), C32(H32D,H32E,H32F), C38(H38D,H38E, 
 H38F), C40(H40D,H40E,H40F), C43(H43D,H43E,H43F), C7A(H7AA,H7AB,H7AC), C9A(H9AA, 
 H9AB,H9AC), C11A(H11A,H11B,H11C), C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), 
 C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C), C38A(H38A,H38B,H38C), C40A(H40A, 
 H40B,H40C), C43A(H43A,H43B,H43C), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), 
 C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C9B(H9BA,H9BB,H9BC), C11B(H11D,H11E, 
 H11F) 
5.e Idealised tetrahedral OH refined as rotating group: 
 O2S(H2S), O3S(H3S) 
;
_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
C1 C 0.70915(15) 0.52973(13) 0.34427(10) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.78963(15) 0.58856(13) 0.39107(11) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.87200(15) 0.57919(13) 0.36386(11) 0.0245(4) Uani 1 1 d . . . . .
C4 C 0.83917(14) 0.51559(13) 0.30180(10) 0.0224(4) Uani 1 1 d . . . . .
C5 C 0.60536(15) 0.50690(15) 0.34304(11) 0.0275(4) Uani 1 1 d . . . . .
C6 C 0.48097(17) 0.53848(19) 0.39810(13) 0.0397(6) Uani 1 1 d . . . . .
H6A H 0.446562 0.479003 0.402385 0.048 Uiso 1 1 calc R U . . .
H6B H 0.450838 0.544573 0.355961 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4764(2) 0.6009(2) 0.46258(16) 0.0511(7) Uani 1 1 d . . . . .
H7A H 0.509821 0.659340 0.457132 0.077 Uiso 1 1 calc R U . . .
H7B H 0.507916 0.595004 0.503582 0.077 Uiso 1 1 calc R U . . .
H7C H 0.408497 0.588997 0.468897 0.077 Uiso 1 1 calc R U . . .
C8 C 0.78983(18) 0.64888(15) 0.45816(12) 0.0346(5) Uani 1 1 d . . . . .
H8A H 0.749319 0.678670 0.449162 0.042 Uiso 1 1 calc R U . . .
H8B H 0.856859 0.692637 0.473789 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7522(2) 0.60498(19) 0.51668(12) 0.0417(6) Uani 1 1 d . . . . .
H9A H 0.685396 0.562191 0.501997 0.063 Uiso 1 1 calc R U . . .
H9B H 0.753693 0.647584 0.558646 0.063 Uiso 1 1 calc R U . . .
H9C H 0.793174 0.576893 0.527056 0.063 Uiso 1 1 calc R U . . .
C10 C 0.97486(16) 0.62207(15) 0.39866(12) 0.0311(4) Uani 1 1 d . . . . .
H10E H 0.987669 0.680363 0.426353 0.037 Uiso 1 1 calc R U . . .
H10F H 1.019938 0.627414 0.362374 0.037 Uiso 1 1 calc R U . . .
C11 C 0.99376(17) 0.57185(18) 0.44648(12) 0.0371(5) Uani 1 1 d . . . . .
H11G H 0.985182 0.515391 0.418687 0.056 Uiso 1 1 calc R U . . .
H11H H 0.948020 0.565097 0.481661 0.056 Uiso 1 1 calc R U . . .
H11I H 1.060215 0.602770 0.469860 0.056 Uiso 1 1 calc R U . . .
C12 C 0.89403(14) 0.48121(13) 0.25337(10) 0.0223(4) Uani 1 1 d . . . . .
C13 C 0.96500(14) 0.52128(13) 0.21353(10) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.99725(14) 0.45940(13) 0.17761(10) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.94494(13) 0.38358(13) 0.19666(10) 0.0211(4) Uani 1 1 d . . . . .
C16 C 0.99938(17) 0.61253(14) 0.20964(12) 0.0301(4) Uani 1 1 d . . . . .
H16C H 1.071142 0.639241 0.216136 0.036 Uiso 1 1 calc R U . . .
H16D H 0.976726 0.643570 0.248620 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9644(2) 0.62319(17) 0.14085(13) 0.0408(6) Uani 1 1 d . . . . .
H17D H 0.993867 0.599660 0.102591 0.061 Uiso 1 1 calc R U . . .
H17E H 0.983233 0.684047 0.143951 0.061 Uiso 1 1 calc R U . . .
H17F H 0.893669 0.592708 0.131876 0.061 Uiso 1 1 calc R U . . .
C18 C 1.07391(15) 0.47597(14) 0.12839(11) 0.0266(4) Uani 1 1 d . . . . .
H18C H 1.122778 0.456472 0.142204 0.032 Uiso 1 1 calc R U . . .
H18D H 1.107125 0.538320 0.133034 0.032 Uiso 1 1 calc R U . . .
C19 C 1.03367(16) 0.43106(15) 0.05166(11) 0.0300(4) Uani 1 1 d . . . . .
H19D H 1.087045 0.443270 0.022485 0.045 Uiso 1 1 calc R U . . .
H19E H 0.987418 0.451961 0.036888 0.045 Uiso 1 1 calc R U . . .
H19F H 1.000814 0.369233 0.046537 0.045 Uiso 1 1 calc R U . . .
C20 C 0.94656(13) 0.29894(13) 0.18078(10) 0.0205(4) Uani 1 1 d . . . . .
C21 C 1.01667(14) 0.27943(14) 0.14436(10) 0.0237(4) Uani 1 1 d . . . . .
H21 H 1.065668 0.321268 0.126525 0.028 Uiso 1 1 calc R U . . .
C22 C 1.01296(14) 0.19785(14) 0.13492(10) 0.0246(4) Uani 1 1 d . . . . .
H22 H 1.060518 0.183639 0.111240 0.029 Uiso 1 1 calc R U . . .
C23 C 0.94014(14) 0.13716(13) 0.15994(10) 0.0232(4) Uani 1 1 d . . . . .
H23 H 0.936358 0.080818 0.153272 0.028 Uiso 1 1 calc R U . . .
C24 C 0.87206(13) 0.16074(12) 0.19536(10) 0.0203(4) Uani 1 1 d . . . . .
C25 C 0.79339(14) 0.10258(13) 0.22564(10) 0.0218(4) Uani 1 1 d . . . . .
C26 C 0.74132(14) 0.01427(13) 0.20855(11) 0.0243(4) Uani 1 1 d . . . . .
C27 C 0.66908(14) -0.00467(13) 0.25530(11) 0.0239(4) Uani 1 1 d . . . . .
C28 C 0.67891(13) 0.07265(12) 0.29883(10) 0.0208(4) Uani 1 1 d . . . . .
C29 C 0.75247(15) -0.05061(14) 0.14946(11) 0.0281(4) Uani 1 1 d . . . . .
H29C H 0.786731 -0.021218 0.114082 0.034 Uiso 1 1 calc R U . . .
H29D H 0.687246 -0.092736 0.126889 0.034 Uiso 1 1 calc R U . . .
C30 C 0.80767(17) -0.09807(15) 0.17202(13) 0.0344(5) Uani 1 1 d . . . . .
H30D H 0.811682 -0.139399 0.131182 0.052 Uiso 1 1 calc R U . . .
H30E H 0.773710 -0.128276 0.206447 0.052 Uiso 1 1 calc R U . . .
H30F H 0.873204 -0.057121 0.192963 0.052 Uiso 1 1 calc R U . . .
C31 C 0.60153(15) -0.09181(13) 0.26198(11) 0.0268(4) Uani 1 1 d . . . . .
H31C H 0.594798 -0.134805 0.218073 0.032 Uiso 1 1 calc R U . . .
H31D H 0.536654 -0.092795 0.269470 0.032 Uiso 1 1 calc R U . . .
C32 C 0.63950(16) -0.11485(15) 0.32294(13) 0.0321(5) Uani 1 1 d . . . . .
H32D H 0.704517 -0.112234 0.316214 0.048 Uiso 1 1 calc R U . . .
H32E H 0.595922 -0.172828 0.325007 0.048 Uiso 1 1 calc R U . . .
H32F H 0.642448 -0.074281 0.366758 0.048 Uiso 1 1 calc R U . . .
C33 C 0.62178(13) 0.09137(12) 0.35405(10) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.64943(14) 0.13834(12) 0.42327(10) 0.0225(4) Uani 1 1 d . . . . .
C35 C 0.56450(14) 0.13745(12) 0.45292(10) 0.0219(4) Uani 1 1 d . . . . .
C36 C 0.48739(14) 0.09022(12) 0.40007(10) 0.0213(4) Uani 1 1 d . . . . .
C37 C 0.75085(15) 0.17814(14) 0.46027(11) 0.0271(4) Uani 1 1 d . . . . .
H37C H 0.755867 0.224162 0.501416 0.033 Uiso 1 1 calc R U . . .
H37D H 0.796764 0.204593 0.428366 0.033 Uiso 1 1 calc R U . . .
C38 C 0.78038(17) 0.11471(17) 0.48438(14) 0.0372(5) Uani 1 1 d . . . . .
H38D H 0.778441 0.070284 0.443714 0.056 Uiso 1 1 calc R U . . .
H38E H 0.735452 0.088372 0.516170 0.056 Uiso 1 1 calc R U . . .
H38F H 0.846292 0.144537 0.508802 0.056 Uiso 1 1 calc R U . . .
C39 C 0.55992(15) 0.17480(13) 0.52840(11) 0.0266(4) Uani 1 1 d . . . . .
H39C H 0.506994 0.194401 0.531663 0.032 Uiso 1 1 calc R U . . .
H39D H 0.621610 0.225074 0.547541 0.032 Uiso 1 1 calc R U . . .
C40 C 0.54232(17) 0.10942(15) 0.57203(12) 0.0330(5) Uani 1 1 d . . . . .
H40D H 0.479493 0.061084 0.554873 0.049 Uiso 1 1 calc R U . . .
H40E H 0.542333 0.136311 0.621133 0.049 Uiso 1 1 calc R U . . .
H40F H 0.593851 0.088958 0.568026 0.049 Uiso 1 1 calc R U . . .
C41 C 0.38376(14) 0.06720(12) 0.39626(10) 0.0218(4) Uani 1 1 d . . . . .
C42 C 0.25488(15) 0.08816(15) 0.45230(12) 0.0305(4) Uani 1 1 d . . . . .
H42C H 0.213678 0.027089 0.448755 0.037 Uiso 1 1 calc R U . . .
H42D H 0.235198 0.104168 0.411446 0.037 Uiso 1 1 calc R U . . .
C43 C 0.2450(2) 0.1430(2) 0.51921(16) 0.0509(7) Uani 1 1 d . . . . .
H43D H 0.177952 0.137343 0.519219 0.076 Uiso 1 1 calc R U . . .
H43E H 0.288686 0.202877 0.523049 0.076 Uiso 1 1 calc R U . . .
H43F H 0.261864 0.124649 0.558999 0.076 Uiso 1 1 calc R U . . .
N1 N 0.74091(12) 0.48566(11) 0.29092(9) 0.0234(3) Uani 1 1 d . . . . .
H1 H 0.703522 0.444534 0.255323 0.028 Uiso 1 1 calc R U . . .
N2 N 0.88225(12) 0.39827(11) 0.24210(8) 0.0212(3) Uani 1 1 d . . . . .
H2 H 0.840647 0.359838 0.261127 0.025 Uiso 1 1 calc R U . . .
N3 N 0.87566(11) 0.24021(10) 0.20576(8) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.75400(11) 0.13645(10) 0.28000(8) 0.0203(3) Uani 1 1 d . . . . .
H4 H 0.774173 0.191329 0.299881 0.024 Uiso 1 1 calc R U . . .
N5 N 0.52361(11) 0.06245(11) 0.34084(8) 0.0213(3) Uani 1 1 d . . . . .
H5 H 0.488921 0.030913 0.300621 0.026 Uiso 1 1 calc R U . . .
O1 O 0.54402(11) 0.44510(11) 0.30169(8) 0.0340(4) Uani 1 1 d . . . . .
O2 O 0.58393(11) 0.55948(11) 0.39345(9) 0.0335(3) Uani 1 1 d . . . . .
O3 O 0.32603(10) 0.02031(10) 0.34493(8) 0.0284(3) Uani 1 1 d . . . . .
O4 O 0.35666(10) 0.10327(10) 0.45475(8) 0.0273(3) Uani 1 1 d . . . . .
C1A C 0.2988(2) -0.0298(3) 0.1386(3) 0.0204(11) Uani 0.722(5) 1 d D . P A 1
C2A C 0.23168(19) -0.04729(19) 0.08193(14) 0.0197(6) Uani 0.722(5) 1 d D . P A 1
C3A C 0.15623(19) -0.02701(17) 0.11015(14) 0.0207(6) Uani 0.722(5) 1 d D . P A 1
C4A C 0.1789(3) 0.0012(3) 0.1824(2) 0.0165(8) Uani 0.722(5) 1 d D . P A 1
C5A C 0.38918(14) -0.03912(13) 0.14555(10) 0.0233(4) Uani 1 1 d D . . . .
C6A C 0.50538(16) -0.07789(17) 0.08563(12) 0.0322(5) Uani 1 1 d . . . . .
H6AA H 0.502300 -0.118686 0.113848 0.039 Uiso 1 1 calc R U . . .
H6AB H 0.560377 -0.022451 0.106656 0.039 Uiso 1 1 calc R U . . .
C7A C 0.51815(17) -0.11161(16) 0.01127(12) 0.0322(5) Uani 1 1 d . . . . .
H7AA H 0.522298 -0.070150 -0.015817 0.048 Uiso 1 1 calc R U . . .
H7AB H 0.462650 -0.165895 -0.009145 0.048 Uiso 1 1 calc R U . . .
H7AC H 0.577841 -0.120764 0.010267 0.048 Uiso 1 1 calc R U . . .
C8A C 0.2350(2) -0.08316(19) 0.00580(18) 0.0240(6) Uani 0.722(5) 1 d D . P A 1
H8AA H 0.301021 -0.052987 -0.006452 0.029 Uiso 0.722(5) 1 calc R U P A 1
H8AB H 0.189447 -0.072034 -0.022821 0.029 Uiso 0.722(5) 1 calc R U P A 1
C9A C 0.2088(2) -0.1788(2) -0.01248(19) 0.0314(7) Uani 0.722(5) 1 d D . P A 1
H9AA H 0.210541 -0.198755 -0.062710 0.047 Uiso 0.722(5) 1 calc R U P A 1
H9AB H 0.143591 -0.209180 -0.000392 0.047 Uiso 0.722(5) 1 calc R U P A 1
H9AC H 0.255601 -0.190089 0.013894 0.047 Uiso 0.722(5) 1 calc R U P A 1
C10A C 0.0657(3) -0.0351(2) 0.07053(17) 0.0290(7) Uani 0.722(5) 1 d D . P A 1
H10A H 0.082727 -0.016134 0.026998 0.035 Uiso 0.722(5) 1 calc R U P A 1
H10B H 0.040144 0.003564 0.099278 0.035 Uiso 0.722(5) 1 calc R U P A 1
C11A C -0.0130(2) -0.1251(3) 0.05191(18) 0.0353(8) Uani 0.722(5) 1 d D . P A 1
H11A H 0.011300 -0.163586 0.022780 0.053 Uiso 0.722(5) 1 calc R U P A 1
H11B H -0.069443 -0.126266 0.026068 0.053 Uiso 0.722(5) 1 calc R U P A 1
H11C H -0.031851 -0.143626 0.094817 0.053 Uiso 0.722(5) 1 calc R U P A 1
C12A C 0.12202(15) 0.02649(14) 0.23675(11) 0.0279(4) Uani 1 1 d D . . . .
C13A C 0.04845(17) -0.01867(15) 0.27259(13) 0.0332(5) Uani 1 1 d . . . . .
C14A C 0.01514(16) 0.04091(14) 0.31215(12) 0.0292(4) Uani 1 1 d . . . . .
C15A C 0.07060(14) 0.12037(13) 0.29914(10) 0.0230(4) Uani 1 1 d . . . . .
C16A C 0.01206(19) -0.11248(16) 0.26936(16) 0.0426(6) Uani 1 1 d . . . . .
H16A H 0.037543 -0.139685 0.229767 0.051 Uiso 1 1 calc R U . . .
H16B H -0.059536 -0.138853 0.259911 0.051 Uiso 1 1 calc R U . . .
C17A C 0.0410(2) -0.13107(19) 0.33606(18) 0.0546(8) Uani 1 1 d . . . . .
H17A H 0.022534 -0.192614 0.328386 0.082 Uiso 1 1 calc R U . . .
H17B H 0.007791 -0.112274 0.374107 0.082 Uiso 1 1 calc R U . . .
H17C H 0.111284 -0.100260 0.348589 0.082 Uiso 1 1 calc R U . . .
C18A C -0.06481(16) 0.01844(15) 0.35880(13) 0.0328(5) Uani 1 1 d . . . . .
H18A H -0.101488 -0.044431 0.347532 0.039 Uiso 1 1 calc R U . . .
H18B H -0.110173 0.043591 0.349389 0.039 Uiso 1 1 calc R U . . .
C19A C -0.02557(19) 0.05096(19) 0.43630(14) 0.0413(6) Uani 1 1 d . . . . .
H19A H 0.020716 0.027445 0.445610 0.062 Uiso 1 1 calc R U . . .
H19B H -0.079327 0.032769 0.464573 0.062 Uiso 1 1 calc R U . . .
H19C H 0.007051 0.113525 0.448406 0.062 Uiso 1 1 calc R U . . .
C20A C 0.06936(13) 0.20513(12) 0.31990(10) 0.0200(4) Uani 1 1 d . . . . .
C21A C 0.00128(14) 0.22221(13) 0.36038(10) 0.0230(4) Uani 1 1 d . . . . .
H21A H -0.044978 0.179198 0.378841 0.028 Uiso 1 1 calc R U . . .
C22A C 0.00291(14) 0.30340(13) 0.37291(11) 0.0245(4) Uani 1 1 d . . . . .
H22A H -0.043033 0.316334 0.399829 0.029 Uiso 1 1 calc R U . . .
C23A C 0.07160(14) 0.36580(13) 0.34617(10) 0.0228(4) Uani 1 1 d . . . . .
H23A H 0.073543 0.421688 0.354547 0.027 Uiso 1 1 calc R U . . .
C24A C 0.13794(13) 0.34436(12) 0.30656(9) 0.0190(3) Uani 1 1 d . . . . .
C25A C 0.21038(13) 0.40325(12) 0.27257(10) 0.0200(4) Uani 1 1 d . . . . .
C26A C 0.23366(14) 0.48704(13) 0.26861(10) 0.0223(4) Uani 1 1 d . . . . .
C27A C 0.30412(14) 0.50590(13) 0.22040(10) 0.0232(4) Uani 1 1 d . . . . .
C28A C 0.32113(13) 0.43329(13) 0.19670(10) 0.0213(4) Uani 1 1 d . . . . .
C29A C 0.19407(15) 0.54891(13) 0.30586(11) 0.0253(4) Uani 1 1 d . . . . .
H29A H 0.122619 0.518912 0.302458 0.030 Uiso 1 1 calc R U . . .
H29B H 0.209324 0.595677 0.281855 0.030 Uiso 1 1 calc R U . . .
C30A C 0.23460(16) 0.58771(14) 0.38311(11) 0.0292(4) Uani 1 1 d . . . . .
H30A H 0.305289 0.618153 0.386991 0.044 Uiso 1 1 calc R U . . .
H30B H 0.217666 0.542039 0.407717 0.044 Uiso 1 1 calc R U . . .
H30C H 0.206788 0.627763 0.404063 0.044 Uiso 1 1 calc R U . . .
C31A C 0.35186(17) 0.58814(14) 0.19834(12) 0.0304(4) Uani 1 1 d . . . . .
H31A H 0.301530 0.607517 0.187517 0.037 Uiso 1 1 calc R U . . .
H31B H 0.381350 0.577052 0.154872 0.037 Uiso 1 1 calc R U . . .
C32A C 0.4300(2) 0.65988(17) 0.25321(14) 0.0440(6) Uani 1 1 d . . . . .
H32A H 0.458369 0.710984 0.235089 0.066 Uiso 1 1 calc R U . . .
H32B H 0.480743 0.641696 0.263862 0.066 Uiso 1 1 calc R U . . .
H32C H 0.401072 0.672996 0.295889 0.066 Uiso 1 1 calc R U . . .
C33A C 0.38239(13) 0.41627(12) 0.14384(10) 0.0211(4) Uani 1 1 d . . . . .
C34A C 0.37378(14) 0.41083(12) 0.07234(10) 0.0220(4) Uani 1 1 d . . . . .
C35A C 0.45271(13) 0.39584(12) 0.04479(10) 0.0207(4) Uani 1 1 d . . . . .
C36A C 0.50690(13) 0.39188(13) 0.10096(10) 0.0218(4) Uani 1 1 d . . . . .
C37A C 0.29190(15) 0.41546(14) 0.03243(11) 0.0265(4) Uani 1 1 d . . . . .
H37A H 0.318067 0.447439 -0.003397 0.032 Uiso 1 1 calc R U . . .
H37B H 0.262668 0.447749 0.064972 0.032 Uiso 1 1 calc R U . . .
C38A C 0.21318(16) 0.32811(16) -0.00335(14) 0.0383(5) Uani 1 1 d . . . . .
H38A H 0.240931 0.296585 -0.037128 0.057 Uiso 1 1 calc R U . . .
H38B H 0.161432 0.335353 -0.027770 0.057 Uiso 1 1 calc R U . . .
H38C H 0.186500 0.296136 0.031789 0.057 Uiso 1 1 calc R U . . .
C39A C 0.47198(15) 0.38509(13) -0.03046(10) 0.0238(4) Uani 1 1 d . . . . .
H39A H 0.541985 0.417784 -0.032383 0.029 Uiso 1 1 calc R U . . .
H39B H 0.436066 0.409773 -0.054314 0.029 Uiso 1 1 calc R U . . .
C40A C 0.44278(18) 0.29200(15) -0.07016(12) 0.0336(5) Uani 1 1 d . . . . .
H40A H 0.449541 0.288908 -0.119887 0.050 Uiso 1 1 calc R U . . .
H40B H 0.375232 0.257880 -0.064634 0.050 Uiso 1 1 calc R U . . .
H40C H 0.484869 0.269569 -0.051377 0.050 Uiso 1 1 calc R U . . .
C41A C 0.59494(14) 0.37907(13) 0.10714(10) 0.0230(4) Uani 1 1 d . . . . .
C42A C 0.72879(16) 0.36855(16) 0.05097(12) 0.0328(5) Uani 1 1 d . . . . .
H42A H 0.719494 0.315825 0.065531 0.039 Uiso 1 1 calc R U . . .
H42B H 0.779613 0.418017 0.084310 0.039 Uiso 1 1 calc R U . . .
C43A C 0.75665(18) 0.36281(19) -0.02245(14) 0.0398(6) Uani 1 1 d . . . . .
H43A H 0.704882 0.314341 -0.054796 0.060 Uiso 1 1 calc R U . . .
H43B H 0.816899 0.354600 -0.024549 0.060 Uiso 1 1 calc R U . . .
H43C H 0.766252 0.415749 -0.035718 0.060 Uiso 1 1 calc R U . . .
N1A N 0.2640(5) -0.0029(10) 0.1994(5) 0.0210(8) Uani 0.722(5) 1 d D . P A 1
H1A H 0.292104 0.009466 0.242129 0.025 Uiso 0.722(5) 1 calc R U P A 1
N2A N 0.13288(12) 0.10909(11) 0.25232(9) 0.0230(3) Uani 1 1 d . . . . .
H2A H 0.174012 0.149515 0.234822 0.028 Uiso 1 1 calc R U . . .
N3A N 0.13686(11) 0.26559(10) 0.29427(8) 0.0199(3) Uani 1 1 d . . . . .
N4A N 0.26481(11) 0.37239(11) 0.22886(8) 0.0205(3) Uani 1 1 d . . . . .
H4A H 0.263545 0.320919 0.222531 0.025 Uiso 1 1 calc R U . . .
N5A N 0.46220(11) 0.40352(11) 0.16021(8) 0.0224(3) Uani 1 1 d . . . . .
H5A H 0.482059 0.402835 0.202090 0.027 Uiso 1 1 calc R U . . .
O1A O 0.43837(12) -0.02237(13) 0.19982(8) 0.0402(4) Uani 1 1 d . . . . .
O2A O 0.41533(11) -0.06728(11) 0.08371(8) 0.0294(3) Uani 1 1 d . . . . .
O3A O 0.62822(11) 0.36961(10) 0.16031(8) 0.0277(3) Uani 1 1 d . . . . .
O4A O 0.63828(10) 0.37911(10) 0.04857(8) 0.0279(3) Uani 1 1 d . . . . .
C1S C 0.7415(2) 0.35268(16) 0.40085(12) 0.0364(5) Uani 1 1 d . . . . .
H1SA H 0.733078 0.403667 0.396179 0.055 Uiso 1 1 calc R U . . .
H1SB H 0.801260 0.369945 0.431486 0.055 Uiso 1 1 calc R U . . .
H1SC H 0.686089 0.316811 0.421085 0.055 Uiso 1 1 calc R U . . .
O1S O 0.74754(11) 0.30559(9) 0.33368(8) 0.0269(3) Uani 1 1 d . . . . .
H1S H 0.696726 0.291506 0.307222 0.040 Uiso 1 1 calc R U . . .
C2S C 0.5975(3) 0.1806(2) 0.18357(16) 0.0602(9) Uani 1 1 d . . . . .
H2SA H 0.547580 0.160827 0.143800 0.090 Uiso 1 1 calc R U . . .
H2SB H 0.589791 0.132819 0.204105 0.090 Uiso 1 1 calc R U . . .
H2SC H 0.661782 0.202530 0.167539 0.090 Uiso 1 1 calc R U . . .
O2S O 0.58755(14) 0.24743(13) 0.23525(10) 0.0449(4) Uani 1 1 d . . . . .
H2S H 0.598930 0.290041 0.218750 0.067 Uiso 1 1 calc R U . . .
C3S C 0.4011(4) 0.2527(2) 0.3455(2) 0.0807(13) Uani 1 1 d . . . . .
H3SA H 0.429570 0.312510 0.342991 0.121 Uiso 1 1 calc R U . . .
H3SB H 0.437721 0.245577 0.383121 0.121 Uiso 1 1 calc R U . . .
H3SC H 0.333479 0.236432 0.355018 0.121 Uiso 1 1 calc R U . . .
O3S O 0.40457(16) 0.19939(15) 0.28051(12) 0.0566(5) Uani 1 1 d . . . . .
H3S H 0.462272 0.214692 0.271496 0.085 Uiso 1 1 calc R U . . .
C4S C 0.3046(3) 0.1862(2) 0.11241(17) 0.0584(8) Uani 1 1 d . . . . .
H4SA H 0.253208 0.183819 0.080181 0.088 Uiso 1 1 calc R U . . .
H4SB H 0.305108 0.129517 0.104549 0.088 Uiso 1 1 calc R U . . .
H4SC H 0.367406 0.227262 0.104194 0.088 Uiso 1 1 calc R U . . .
O4S O 0.28713(13) 0.21260(11) 0.18284(10) 0.0391(4) Uani 1 1 d . . . . .
H4S H 0.331468 0.215141 0.210462 0.059 Uiso 1 1 calc R U . . .
C5S C 0.77846(18) 0.67020(15) 0.23694(13) 0.0350(5) Uani 1 1 d . . . . .
H5SA H 0.808775 0.640348 0.259625 0.042 Uiso 1 1 calc R U . . .
H5SB H 0.827248 0.705730 0.211089 0.042 Uiso 1 1 calc R U . . .
Cl1S Cl 0.74555(7) 0.73668(5) 0.30150(5) 0.0596(2) Uani 1 1 d . . . . .
Cl2S Cl 0.67872(6) 0.59387(5) 0.17740(4) 0.0641(2) Uani 1 1 d . . . . .
C6S C 0.2619(3) -0.16990(19) 0.26635(15) 0.0572(8) Uani 1 1 d . . . . .
H6SA H 0.218081 -0.142165 0.260052 0.069 Uiso 1 1 calc R U . . .
H6SB H 0.327867 -0.124259 0.282292 0.069 Uiso 1 1 calc R U . . .
Cl3S Cl 0.26349(10) -0.23375(5) 0.18726(5) 0.0914(4) Uani 1 1 d . . . . .
Cl4S Cl 0.22369(5) -0.22617(4) 0.33125(3) 0.04463(16) Uani 1 1 d . . . . .
C1B C 0.2912(6) -0.0442(12) 0.1453(8) 0.0204(11) Uani 0.278(5) 1 d D . P A 2
C2B C 0.2093(5) -0.0941(6) 0.0978(4) 0.0257(18) Uani 0.278(5) 1 d D . P A 2
C3B C 0.1313(5) -0.0807(5) 0.1266(4) 0.0270(18) Uani 0.278(5) 1 d D . P A 2
C4B C 0.1660(8) -0.0227(6) 0.1909(5) 0.018(2) Uani 0.278(5) 1 d D . P A 2
N1B N 0.2649(14) 0.003(3) 0.2002(13) 0.0210(8) Uani 0.278(5) 1 d D . P A 2
H1B H 0.304743 0.042219 0.235523 0.025 Uiso 0.278(5) 1 calc R U P A 2
C8B C 0.2058(6) -0.1521(7) 0.0281(5) 0.042(2) Uani 0.278(5) 1 d D . P A 2
H8BA H 0.137933 -0.194073 0.012461 0.050 Uiso 0.278(5) 1 calc R U P A 2
H8BB H 0.244832 -0.184241 0.033896 0.050 Uiso 0.278(5) 1 calc R U P A 2
C9B C 0.2432(8) -0.1048(9) -0.0281(6) 0.050(3) Uani 0.278(5) 1 d D . P A 2
H9BA H 0.238271 -0.145886 -0.072133 0.075 Uiso 0.278(5) 1 calc R U P A 2
H9BB H 0.311116 -0.064563 -0.013917 0.075 Uiso 0.278(5) 1 calc R U P A 2
H9BC H 0.204390 -0.073336 -0.034707 0.075 Uiso 0.278(5) 1 calc R U P A 2
C10B C 0.0270(6) -0.1196(6) 0.0934(5) 0.039(2) Uani 0.278(5) 1 d D . P A 2
H10C H 0.012293 -0.176533 0.062128 0.047 Uiso 0.278(5) 1 calc R U P A 2
H10D H -0.016758 -0.127684 0.130533 0.047 Uiso 0.278(5) 1 calc R U P A 2
C11B C 0.0079(8) -0.0645(8) 0.0522(5) 0.043(2) Uani 0.278(5) 1 d D . P A 2
H11D H 0.050677 -0.056763 0.015112 0.064 Uiso 0.278(5) 1 calc R U P A 2
H11E H 0.020432 -0.008672 0.083277 0.064 Uiso 0.278(5) 1 calc R U P A 2
H11F H -0.059833 -0.092144 0.031249 0.064 Uiso 0.278(5) 1 calc R 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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C2 C1 C5 133.50(19) . . ?
N1 C1 C2 108.17(17) . . ?
N1 C1 C5 118.30(18) . . ?
C1 C2 C3 106.64(18) . . ?
C1 C2 C8 127.10(19) . . ?
C3 C2 C8 126.24(19) . . ?
C2 C3 C10 127.14(19) . . ?
C4 C3 C2 107.33(18) . . ?
C4 C3 C10 125.20(19) . . ?
C3 C4 C12 129.53(18) . . ?
N1 C4 C3 108.44(18) . . ?
N1 C4 C12 122.02(18) . . ?
O1 C5 C1 123.7(2) . . ?
O1 C5 O2 123.35(19) . . ?
O2 C5 C1 112.91(19) . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
O2 C6 H6A 110.6 . . ?
O2 C6 H6B 110.6 . . ?
O2 C6 C7 105.9(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 108.9 . . ?
C2 C8 H8B 108.9 . . ?
C2 C8 C9 113.6(2) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10E 109.3 . . ?
C3 C10 H10F 109.3 . . ?
C3 C10 C11 111.60(19) . . ?
H10E C10 H10F 108.0 . . ?
C11 C10 H10E 109.3 . . ?
C11 C10 H10F 109.3 . . ?
C10 C11 H11G 109.5 . . ?
C10 C11 H11H 109.5 . . ?
C10 C11 H11I 109.5 . . ?
H11G C11 H11H 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
C13 C12 C4 130.11(18) . . ?
N2 C12 C4 121.85(17) . . ?
N2 C12 C13 108.03(17) . . ?
C12 C13 C14 107.09(18) . . ?
C12 C13 C16 125.64(19) . . ?
C14 C13 C16 127.27(19) . . ?
C13 C14 C18 124.66(18) . . ?
C15 C14 C13 107.29(17) . . ?
C15 C14 C18 128.05(19) . . ?
C14 C15 C20 134.26(18) . . ?
N2 C15 C14 107.55(17) . . ?
N2 C15 C20 118.15(17) . . ?
C13 C16 H16C 108.8 . . ?
C13 C16 H16D 108.8 . . ?
C13 C16 C17 113.91(19) . . ?
H16C C16 H16D 107.7 . . ?
C17 C16 H16C 108.8 . . ?
C17 C16 H16D 108.8 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C18 H18C 108.9 . . ?
C14 C18 H18D 108.9 . . ?
C14 C18 C19 113.37(17) . . ?
H18C C18 H18D 107.7 . . ?
C19 C18 H18C 108.9 . . ?
C19 C18 H18D 108.9 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C21 C20 C15 123.87(18) . . ?
N3 C20 C15 114.44(16) . . ?
N3 C20 C21 121.66(18) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.62(18) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.05(18) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.36(18) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 123.16(18) . . ?
N3 C24 C23 122.18(18) . . ?
N3 C24 C25 114.65(16) . . ?
C26 C25 C24 133.37(18) . . ?
N4 C25 C24 118.83(17) . . ?
N4 C25 C26 107.68(17) . . ?
C25 C26 C27 107.09(17) . . ?
C25 C26 C29 127.82(18) . . ?
C27 C26 C29 124.98(18) . . ?
C26 C27 C31 126.81(18) . . ?
C28 C27 C26 107.26(17) . . ?
C28 C27 C31 125.65(18) . . ?
C27 C28 C33 130.67(18) . . ?
N4 C28 C27 107.76(16) . . ?
N4 C28 C33 121.52(17) . . ?
C26 C29 H29C 108.8 . . ?
C26 C29 H29D 108.8 . . ?
C26 C29 C30 113.89(18) . . ?
H29C C29 H29D 107.7 . . ?
C30 C29 H29C 108.8 . . ?
C30 C29 H29D 108.8 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C27 C31 H31C 109.5 . . ?
C27 C31 H31D 109.5 . . ?
C27 C31 C32 110.88(18) . . ?
H31C C31 H31D 108.1 . . ?
C32 C31 H31C 109.5 . . ?
C32 C31 H31D 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C34 C33 C28 131.24(17) . . ?
N5 C33 C28 120.59(17) . . ?
N5 C33 C34 108.15(16) . . ?
C33 C34 C35 107.58(17) . . ?
C33 C34 C37 125.52(18) . . ?
C35 C34 C37 126.82(18) . . ?
C34 C35 C39 125.46(18) . . ?
C36 C35 C34 106.61(17) . . ?
C36 C35 C39 127.77(18) . . ?
C35 C36 C41 133.92(18) . . ?
N5 C36 C35 108.22(16) . . ?
N5 C36 C41 117.85(17) . . ?
C34 C37 H37C 108.9 . . ?
C34 C37 H37D 108.9 . . ?
C34 C37 C38 113.34(18) . . ?
H37C C37 H37D 107.7 . . ?
C38 C37 H37C 108.9 . . ?
C38 C37 H37D 108.9 . . ?
C37 C38 H38D 109.5 . . ?
C37 C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C35 C39 H39C 109.3 . . ?
C35 C39 H39D 109.3 . . ?
C35 C39 C40 111.48(17) . . ?
H39C C39 H39D 108.0 . . ?
C40 C39 H39C 109.3 . . ?
C40 C39 H39D 109.3 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
C39 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
O3 C41 C36 124.05(18) . . ?
O3 C41 O4 122.62(18) . . ?
O4 C41 C36 113.32(17) . . ?
H42C C42 H42D 108.7 . . ?
C43 C42 H42C 110.5 . . ?
C43 C42 H42D 110.5 . . ?
O4 C42 H42C 110.5 . . ?
O4 C42 H42D 110.5 . . ?
O4 C42 C43 106.14(18) . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C1 N1 H1 125.3 . . ?
C4 N1 C1 109.40(17) . . ?
C4 N1 H1 125.3 . . ?
C12 N2 C15 110.04(16) . . ?
C12 N2 H2 125.0 . . ?
C15 N2 H2 125.0 . . ?
C24 N3 C20 119.12(16) . . ?
C25 N4 H4 124.9 . . ?
C28 N4 C25 110.22(16) . . ?
C28 N4 H4 124.9 . . ?
C33 N5 C36 109.44(16) . . ?
C33 N5 H5 125.3 . . ?
C36 N5 H5 125.3 . . ?
C5 O2 C6 116.38(18) . . ?
C41 O4 C42 116.00(16) . . ?
C2A C1A C5A 133.8(4) . . ?
N1A C1A C2A 108.6(4) . . ?
N1A C1A C5A 117.4(5) . . ?
C1A C2A C3A 106.2(2) . . ?
C1A C2A C8A 128.0(3) . . ?
C3A C2A C8A 125.7(2) . . ?
C2A C3A C10A 127.2(2) . . ?
C4A C3A C2A 107.9(3) . . ?
C4A C3A C10A 124.9(3) . . ?
C3A C4A C12A 129.6(3) . . ?
N1A C4A C3A 108.4(4) . . ?
N1A C4A C12A 121.8(5) . . ?
O1A C5A C1A 125.5(3) . . ?
O1A C5A O2A 121.89(18) . . ?
O1A C5A C1B 120.7(7) . . ?
O2A C5A C1A 112.6(2) . . ?
O2A C5A C1B 116.5(6) . . ?
H6AA C6A H6AB 108.6 . . ?
C7A C6A H6AA 110.4 . . ?
C7A C6A H6AB 110.4 . . ?
O2A C6A H6AA 110.4 . . ?
O2A C6A H6AB 110.4 . . ?
O2A C6A C7A 106.81(17) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C8A H8AA 108.9 . . ?
C2A C8A H8AB 108.9 . . ?
C2A C8A C9A 113.2(3) . . ?
H8AA C8A H8AB 107.8 . . ?
C9A C8A H8AA 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C3A C10A H10A 108.9 . . ?
C3A C10A H10B 108.9 . . ?
C3A C10A C11A 113.3(3) . . ?
H10A C10A H10B 107.7 . . ?
C11A C10A H10A 108.9 . . ?
C11A C10A H10B 108.9 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C4A 133.9(2) . . ?
C13A C12A C4B 116.6(4) . . ?
N2A C12A C4A 117.5(2) . . ?
N2A C12A C13A 108.26(18) . . ?
N2A C12A C4B 135.1(4) . . ?
C12A C13A C14A 106.9(2) . . ?
C12A C13A C16A 125.8(2) . . ?
C14A C13A C16A 127.3(2) . . ?
C13A C14A C18A 124.4(2) . . ?
C15A C14A C13A 106.93(19) . . ?
C15A C14A C18A 128.66(19) . . ?
C14A C15A C20A 134.26(18) . . ?
N2A C15A C14A 107.60(17) . . ?
N2A C15A C20A 117.92(17) . . ?
C13A C16A H16A 108.8 . . ?
C13A C16A H16B 108.8 . . ?
C13A C16A C17A 113.7(2) . . ?
H16A C16A H16B 107.7 . . ?
C17A C16A H16A 108.8 . . ?
C17A C16A H16B 108.8 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14A C18A H18A 109.2 . . ?
C14A C18A H18B 109.2 . . ?
C14A C18A C19A 112.11(19) . . ?
H18A C18A H18B 107.9 . . ?
C19A C18A H18A 109.2 . . ?
C19A C18A H18B 109.2 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C15A 123.41(17) . . ?
N3A C20A C15A 114.68(16) . . ?
N3A C20A C21A 121.84(17) . . ?
C20A C21A H21A 120.8 . . ?
C22A C21A C20A 118.44(18) . . ?
C22A C21A H21A 120.8 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.07(17) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.8 . . ?
C22A C23A C24A 118.38(18) . . ?
C24A C23A H23A 120.8 . . ?
C23A C24A C25A 123.39(17) . . ?
N3A C24A C23A 121.85(17) . . ?
N3A C24A C25A 114.69(16) . . ?
C26A C25A C24A 133.92(17) . . ?
N4A C25A C24A 118.27(17) . . ?
N4A C25A C26A 107.51(16) . . ?
C25A C26A C27A 107.12(17) . . ?
C25A C26A C29A 128.75(18) . . ?
C27A C26A C29A 124.13(18) . . ?
C26A C27A C31A 127.44(18) . . ?
C28A C27A C26A 107.11(17) . . ?
C28A C27A C31A 125.45(18) . . ?
C27A C28A C33A 129.73(18) . . ?
N4A C28A C27A 108.16(17) . . ?
N4A C28A C33A 122.03(17) . . ?
C26A C29A H29A 108.9 . . ?
C26A C29A H29B 108.9 . . ?
C26A C29A C30A 113.52(17) . . ?
H29A C29A H29B 107.7 . . ?
C30A C29A H29A 108.9 . . ?
C30A C29A H29B 108.9 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27A C31A H31A 108.8 . . ?
C27A C31A H31B 108.8 . . ?
C27A C31A C32A 114.01(19) . . ?
H31A C31A H31B 107.6 . . ?
C32A C31A H31A 108.8 . . ?
C32A C31A H31B 108.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A C28A 129.49(17) . . ?
N5A C33A C28A 122.19(17) . . ?
N5A C33A C34A 108.32(16) . . ?
C33A C34A C35A 107.61(17) . . ?
C33A C34A C37A 125.22(18) . . ?
C35A C34A C37A 127.10(18) . . ?
C34A C35A C39A 125.83(17) . . ?
C36A C35A C34A 106.48(17) . . ?
C36A C35A C39A 127.68(17) . . ?
C35A C36A C41A 133.41(18) . . ?
N5A C36A C35A 108.25(16) . . ?
N5A C36A C41A 118.34(17) . . ?
C34A C37A H37A 108.9 . . ?
C34A C37A H37B 108.9 . . ?
C34A C37A C38A 113.35(18) . . ?
H37A C37A H37B 107.7 . . ?
C38A C37A H37A 108.9 . . ?
C38A C37A H37B 108.9 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35A C39A H39A 108.8 . . ?
C35A C39A H39B 108.8 . . ?
C35A C39A C40A 113.73(17) . . ?
H39A C39A H39B 107.7 . . ?
C40A C39A H39A 108.8 . . ?
C40A C39A H39B 108.8 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O3A C41A C36A 124.55(18) . . ?
O3A C41A O4A 122.45(18) . . ?
O4A C41A C36A 113.00(17) . . ?
H42A C42A H42B 108.8 . . ?
C43A C42A H42A 110.7 . . ?
C43A C42A H42B 110.7 . . ?
O4A C42A H42A 110.7 . . ?
O4A C42A H42B 110.7 . . ?
O4A C42A C43A 105.42(18) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C1A N1A H1A 125.6 . . ?
C4A N1A C1A 108.8(7) . . ?
C4A N1A H1A 125.6 . . ?
C12A N2A C15A 110.27(17) . . ?
C12A N2A H2A 124.9 . . ?
C15A N2A H2A 124.9 . . ?
C20A N3A C24A 119.39(16) . . ?
C25A N4A H4A 125.0 . . ?
C28A N4A C25A 110.10(16) . . ?
C28A N4A H4A 125.0 . . ?
C33A N5A C36A 109.33(16) . . ?
C33A N5A H5A 125.3 . . ?
C36A N5A H5A 125.3 . . ?
C5A O2A C6A 116.40(16) . . ?
C41A O4A C42A 116.44(16) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
C3S O3S H3S 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
C4S O4S H4S 109.5 . . ?
H5SA C5S H5SB 107.9 . . ?
Cl1S C5S H5SA 109.1 . . ?
Cl1S C5S H5SB 109.1 . . ?
Cl1S C5S Cl2S 112.42(14) . . ?
Cl2S C5S H5SA 109.1 . . ?
Cl2S C5S H5SB 109.1 . . ?
H6SA C6S H6SB 107.8 . . ?
Cl3S C6S H6SA 108.9 . . ?
Cl3S C6S H6SB 108.9 . . ?
Cl3S C6S Cl4S 113.17(17) . . ?
Cl4S C6S H6SA 108.9 . . ?
Cl4S C6S H6SB 108.9 . . ?
C2B C1B C5A 131.0(10) . . ?
N1B C1B C5A 121.1(10) . . ?
N1B C1B C2B 107.8(8) . . ?
C1B C2B C3B 107.4(6) . . ?
C1B C2B C8B 125.9(7) . . ?
C3B C2B C8B 126.7(7) . . ?
C2B C3B C10B 127.1(7) . . ?
C4B C3B C2B 108.0(7) . . ?
C4B C3B C10B 124.9(7) . . ?
C3B C4B C12A 131.2(9) . . ?
N1B C4B C12A 119.3(11) . . ?
N1B C4B C3B 107.5(10) . . ?
C1B N1B C4B 109.0(13) . . ?
C1B N1B H1B 125.5 . . ?
C4B N1B H1B 125.5 . . ?
C2B C8B H8BA 108.9 . . ?
C2B C8B H8BB 108.9 . . ?
C2B C8B C9B 113.4(9) . . ?
H8BA C8B H8BB 107.7 . . ?
C9B C8B H8BA 108.9 . . ?
C9B C8B H8BB 108.9 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C3B C10B H10C 109.2 . . ?
C3B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
C11B C10B C3B 112.1(8) . . ?
C11B C10B H10C 109.2 . . ?
C11B C10B H10D 109.2 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.396(3) . ?
C1 C5 1.457(3) . ?
C1 N1 1.376(3) . ?
C2 C3 1.421(3) . ?
C2 C8 1.502(3) . ?
C3 C4 1.390(3) . ?
C3 C10 1.507(3) . ?
C4 C12 1.463(3) . ?
C4 N1 1.361(3) . ?
C5 O1 1.221(3) . ?
C5 O2 1.340(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.510(4) . ?
C6 O2 1.462(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10E 0.9900 . ?
C10 H10F 0.9900 . ?
C10 C11 1.524(3) . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C12 C13 1.391(3) . ?
C12 N2 1.365(3) . ?
C13 C14 1.423(3) . ?
C13 C16 1.499(3) . ?
C14 C15 1.392(3) . ?
C14 C18 1.504(3) . ?
C15 C20 1.465(3) . ?
C15 N2 1.375(2) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.527(3) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.533(3) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 C21 1.403(3) . ?
C20 N3 1.349(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(3) . ?
C24 C25 1.463(3) . ?
C24 N3 1.348(2) . ?
C25 C26 1.391(3) . ?
C25 N4 1.372(2) . ?
C26 C27 1.426(3) . ?
C26 C29 1.505(3) . ?
C27 C28 1.390(3) . ?
C27 C31 1.502(3) . ?
C28 C33 1.463(3) . ?
C28 N4 1.367(2) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.521(3) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.526(3) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C34 1.390(3) . ?
C33 N5 1.365(2) . ?
C34 C35 1.417(3) . ?
C34 C37 1.505(3) . ?
C35 C36 1.396(3) . ?
C35 C39 1.504(3) . ?
C36 C41 1.452(3) . ?
C36 N5 1.374(2) . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.518(3) . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.529(3) . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 O3 1.225(2) . ?
C41 O4 1.343(2) . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.502(3) . ?
C42 O4 1.454(2) . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
C1A C2A 1.394(5) . ?
C1A C5A 1.452(3) . ?
C1A N1A 1.382(7) . ?
C2A C3A 1.415(3) . ?
C2A C8A 1.505(4) . ?
C3A C4A 1.390(5) . ?
C3A C10A 1.510(4) . ?
C4A C12A 1.488(4) . ?
C4A N1A 1.362(8) . ?
C5A O1A 1.205(3) . ?
C5A O2A 1.340(2) . ?
C5A C1B 1.452(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.503(3) . ?
C6A O2A 1.451(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.523(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.512(5) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.392(3) . ?
C12A N2A 1.360(3) . ?
C12A C4B 1.464(10) . ?
C13A C14A 1.428(3) . ?
C13A C16A 1.504(3) . ?
C14A C15A 1.398(3) . ?
C14A C18A 1.510(3) . ?
C15A C20A 1.466(3) . ?
C15A N2A 1.370(2) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.524(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.528(4) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.399(3) . ?
C20A N3A 1.348(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.387(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.388(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.400(2) . ?
C24A C25A 1.466(3) . ?
C24A N3A 1.348(2) . ?
C25A C26A 1.395(3) . ?
C25A N4A 1.375(2) . ?
C26A C27A 1.428(3) . ?
C26A C29A 1.507(3) . ?
C27A C28A 1.387(3) . ?
C27A C31A 1.504(3) . ?
C28A C33A 1.467(3) . ?
C28A N4A 1.366(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.532(3) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.527(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.394(3) . ?
C33A N5A 1.362(2) . ?
C34A C35A 1.415(3) . ?
C34A C37A 1.500(3) . ?
C35A C36A 1.401(3) . ?
C35A C39A 1.503(3) . ?
C36A C41A 1.447(3) . ?
C36A N5A 1.377(2) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.522(3) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.530(3) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A O3A 1.230(2) . ?
C41A O4A 1.337(2) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.508(3) . ?
C42A O4A 1.458(2) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
N1A H1A 0.8800 . ?
N2A H2A 0.8800 . ?
N4A H4A 0.8800 . ?
N5A H5A 0.8800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S O1S 1.425(3) . ?
O1S H1S 0.8400 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S O2S 1.437(4) . ?
O2S H2S 0.8400 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S O3S 1.428(4) . ?
O3S H3S 0.8400 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S O4S 1.428(3) . ?
O4S H4S 0.8400 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S Cl1S 1.752(3) . ?
C5S Cl2S 1.760(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S Cl3S 1.717(3) . ?
C6S Cl4S 1.756(3) . ?
C1B C2B 1.385(12) . ?
C1B N1B 1.375(14) . ?
C2B C3B 1.400(9) . ?
C2B C8B 1.508(10) . ?
C3B C4B 1.381(11) . ?
C3B C10B 1.517(9) . ?
C4B N1B 1.379(14) . ?
N1B H1B 0.8800 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.515(12) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.502(12) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O3A 0.88 2.05 2.914(2) 167.1 . yes
N2 H2 O1S 0.88 2.13 2.973(2) 160.3 . yes
N4 H4 O1S 0.88 2.17 2.975(2) 151.2 . yes
N5 H5 O1A 0.88 2.00 2.857(2) 165.9 . yes
N1A H1A O3 0.88 2.03 2.898(12) 166.7 . yes
N2A H2A O4S 0.88 2.06 2.907(2) 160.6 . yes
N4A H4A O4S 0.88 2.07 2.916(2) 161.7 . yes
N5A H5A O1 0.88 2.01 2.853(2) 160.1 . yes
O1S H1S O2S 0.84 1.94 2.775(2) 170.5 . yes
O2S H2S O3A 0.84 1.93 2.752(2) 165.9 . yes
O3S H3S O2S 0.84 1.95 2.780(3) 170.8 . yes
O4S H4S O3S 0.84 1.89 2.715(3) 165.3 . yes
N1B H1B O3 0.88 2.32 2.90(3) 124.0 . yes
C9B H9BB O2A 0.98 2.50 3.151(10) 124.1 . yes
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
C1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C10 -173.5(2) . . . . ?
C1 C2 C8 C9 73.2(3) . . . . ?
C1 C5 O2 C6 -177.01(18) . . . . ?
C2 C1 C5 O1 -169.8(2) . . . . ?
C2 C1 C5 O2 8.3(3) . . . . ?
C2 C1 N1 C4 -1.0(2) . . . . ?
C2 C3 C4 C12 -179.89(19) . . . . ?
C2 C3 C4 N1 -0.7(2) . . . . ?
C2 C3 C10 C11 86.1(3) . . . . ?
C3 C2 C8 C9 -105.2(3) . . . . ?
C3 C4 C12 C13 -62.7(3) . . . . ?
C3 C4 C12 N2 115.4(2) . . . . ?
C3 C4 N1 C1 1.1(2) . . . . ?
C4 C3 C10 C11 -86.4(3) . . . . ?
C4 C12 C13 C14 177.77(19) . . . . ?
C4 C12 C13 C16 -2.6(3) . . . . ?
C4 C12 N2 C15 -177.57(17) . . . . ?
C5 C1 C2 C3 178.6(2) . . . . ?
C5 C1 C2 C8 -0.1(4) . . . . ?
C5 C1 N1 C4 -179.40(17) . . . . ?
C7 C6 O2 C5 174.3(2) . . . . ?
C8 C2 C3 C4 178.8(2) . . . . ?
C8 C2 C3 C10 5.2(3) . . . . ?
C10 C3 C4 C12 -6.1(3) . . . . ?
C10 C3 C4 N1 173.08(19) . . . . ?
C12 C4 N1 C1 -179.71(17) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C12 C13 C14 C18 179.84(18) . . . . ?
C12 C13 C16 C17 -106.8(2) . . . . ?
C13 C12 N2 C15 0.9(2) . . . . ?
C13 C14 C15 C20 -176.9(2) . . . . ?
C13 C14 C15 N2 0.5(2) . . . . ?
C13 C14 C18 C19 -109.5(2) . . . . ?
C14 C13 C16 C17 72.7(3) . . . . ?
C14 C15 C20 C21 7.5(3) . . . . ?
C14 C15 C20 N3 -174.1(2) . . . . ?
C14 C15 N2 C12 -0.9(2) . . . . ?
C15 C14 C18 C19 70.3(3) . . . . ?
C15 C20 C21 C22 177.41(18) . . . . ?
C15 C20 N3 C24 -178.49(16) . . . . ?
C16 C13 C14 C15 -179.60(19) . . . . ?
C16 C13 C14 C18 0.2(3) . . . . ?
C18 C14 C15 C20 3.3(4) . . . . ?
C18 C14 C15 N2 -179.29(18) . . . . ?
C20 C15 N2 C12 176.99(16) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C20 N3 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -178.39(18) . . . . ?
C22 C23 C24 N3 -0.1(3) . . . . ?
C23 C24 C25 C26 -29.0(3) . . . . ?
C23 C24 C25 N4 155.57(18) . . . . ?
C23 C24 N3 C20 0.6(3) . . . . ?
C24 C25 C26 C27 -176.5(2) . . . . ?
C24 C25 C26 C29 -0.2(4) . . . . ?
C24 C25 N4 C28 177.10(17) . . . . ?
C25 C24 N3 C20 178.97(16) . . . . ?
C25 C26 C27 C28 0.6(2) . . . . ?
C25 C26 C27 C31 -173.5(2) . . . . ?
C25 C26 C29 C30 102.2(3) . . . . ?
C26 C25 N4 C28 0.6(2) . . . . ?
C26 C27 C28 C33 177.07(19) . . . . ?
C26 C27 C28 N4 -0.2(2) . . . . ?
C26 C27 C31 C32 98.2(2) . . . . ?
C27 C26 C29 C30 -82.1(3) . . . . ?
C27 C28 C33 C34 128.0(2) . . . . ?
C27 C28 C33 N5 -53.7(3) . . . . ?
C27 C28 N4 C25 -0.2(2) . . . . ?
C28 C27 C31 C32 -74.8(3) . . . . ?
C28 C33 C34 C35 178.65(19) . . . . ?
C28 C33 C34 C37 -4.6(3) . . . . ?
C28 C33 N5 C36 -178.35(17) . . . . ?
C29 C26 C27 C28 -175.89(19) . . . . ?
C29 C26 C27 C31 10.0(3) . . . . ?
C31 C27 C28 C33 -8.8(3) . . . . ?
C31 C27 C28 N4 173.97(19) . . . . ?
C33 C28 N4 C25 -177.81(17) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C33 C34 C35 C39 175.05(18) . . . . ?
C33 C34 C37 C38 -79.2(3) . . . . ?
C34 C33 N5 C36 0.3(2) . . . . ?
C34 C35 C36 C41 -178.8(2) . . . . ?
C34 C35 C36 N5 0.8(2) . . . . ?
C34 C35 C39 C40 -89.3(2) . . . . ?
C35 C34 C37 C38 96.9(2) . . . . ?
C35 C36 C41 O3 -175.8(2) . . . . ?
C35 C36 C41 O4 4.9(3) . . . . ?
C35 C36 N5 C33 -0.7(2) . . . . ?
C36 C35 C39 C40 85.4(3) . . . . ?
C36 C41 O4 C42 175.35(17) . . . . ?
C37 C34 C35 C36 -177.30(19) . . . . ?
C37 C34 C35 C39 -1.7(3) . . . . ?
C39 C35 C36 C41 5.7(4) . . . . ?
C39 C35 C36 N5 -174.72(19) . . . . ?
C41 C36 N5 C33 178.94(17) . . . . ?
C43 C42 O4 C41 -173.1(2) . . . . ?
N1 C1 C2 C3 0.5(2) . . . . ?
N1 C1 C2 C8 -178.2(2) . . . . ?
N1 C1 C5 O1 8.1(3) . . . . ?
N1 C1 C5 O2 -173.72(17) . . . . ?
N1 C4 C12 C13 118.3(2) . . . . ?
N1 C4 C12 N2 -63.6(3) . . . . ?
N2 C12 C13 C14 -0.6(2) . . . . ?
N2 C12 C13 C16 179.06(18) . . . . ?
N2 C15 C20 C21 -169.73(17) . . . . ?
N2 C15 C20 N3 8.6(2) . . . . ?
N3 C20 C21 C22 -0.9(3) . . . . ?
N3 C24 C25 C26 152.6(2) . . . . ?
N3 C24 C25 N4 -22.8(3) . . . . ?
N4 C25 C26 C27 -0.7(2) . . . . ?
N4 C25 C26 C29 175.61(19) . . . . ?
N4 C28 C33 C34 -55.1(3) . . . . ?
N4 C28 C33 N5 123.3(2) . . . . ?
N5 C33 C34 C35 0.2(2) . . . . ?
N5 C33 C34 C37 176.94(18) . . . . ?
N5 C36 C41 O3 4.7(3) . . . . ?
N5 C36 C41 O4 -174.65(17) . . . . ?
O1 C5 O2 C6 1.2(3) . . . . ?
O3 C41 O4 C42 -4.0(3) . . . . ?
C1A C2A C3A C4A -0.5(4) . . . . ?
C1A C2A C3A C10A -179.7(3) . . . . ?
C1A C2A C8A C9A 75.8(4) . . . . ?
C1A C5A O2A C6A 179.5(3) . . . . ?
C2A C1A C5A O1A -178.1(4) . . . . ?
C2A C1A C5A O2A 3.4(6) . . . . ?
C2A C1A N1A C4A -3.1(14) . . . . ?
C2A C3A C4A C12A -176.8(3) . . . . ?
C2A C3A C4A N1A -1.4(9) . . . . ?
C2A C3A C10A C11A 80.9(4) . . . . ?
C3A C2A C8A C9A -102.1(3) . . . . ?
C3A C4A C12A C13A 84.5(5) . . . . ?
C3A C4A C12A N2A -87.0(4) . . . . ?
C3A C4A N1A C1A 2.8(14) . . . . ?
C4A C3A C10A C11A -98.2(4) . . . . ?
C4A C12A C13A C14A -172.9(3) . . . . ?
C4A C12A C13A C16A 7.0(5) . . . . ?
C4A C12A N2A C15A 175.4(2) . . . . ?
C5A C1A C2A C3A 177.7(5) . . . . ?
C5A C1A C2A C8A -0.6(8) . . . . ?
C5A C1A N1A C4A -179.4(8) . . . . ?
C5A C1B C2B C3B 173.5(16) . . . . ?
C5A C1B C2B C8B -7(3) . . . . ?
C5A C1B N1B C4B -172(2) . . . . ?
C7A C6A O2A C5A 178.67(19) . . . . ?
C8A C2A C3A C4A 177.8(3) . . . . ?
C8A C2A C3A C10A -1.4(5) . . . . ?
C10A C3A C4A C12A 2.4(6) . . . . ?
C10A C3A C4A N1A 177.8(9) . . . . ?
C12A C4A N1A C1A 178.7(7) . . . . ?
C12A C13A C14A C15A -0.5(3) . . . . ?
C12A C13A C14A C18A 180.0(2) . . . . ?
C12A C13A C16A C17A 108.4(3) . . . . ?
C12A C4B N1B C1B -171(2) . . . . ?
C13A C12A N2A C15A 1.9(2) . . . . ?
C13A C12A C4B C3B 73.5(11) . . . . ?
C13A C12A C4B N1B -125(3) . . . . ?
C13A C14A C15A C20A 175.9(2) . . . . ?
C13A C14A C15A N2A 1.6(2) . . . . ?
C13A C14A C18A C19A 105.6(3) . . . . ?
C14A C13A C16A C17A -71.7(3) . . . . ?
C14A C15A C20A C21A -2.0(4) . . . . ?
C14A C15A C20A N3A -179.1(2) . . . . ?
C14A C15A N2A C12A -2.2(2) . . . . ?
C15A C14A C18A C19A -73.9(3) . . . . ?
C15A C20A C21A C22A -175.68(18) . . . . ?
C15A C20A N3A C24A 175.82(16) . . . . ?
C16A C13A C14A C15A 179.6(2) . . . . ?
C16A C13A C14A C18A 0.0(4) . . . . ?
C18A C14A C15A C20A -4.6(4) . . . . ?
C18A C14A C15A N2A -178.9(2) . . . . ?
C20A C15A N2A C12A -177.57(17) . . . . ?
C20A C21A C22A C23A -0.7(3) . . . . ?
C21A C20A N3A C24A -1.4(3) . . . . ?
C21A C22A C23A C24A 0.2(3) . . . . ?
C22A C23A C24A C25A 176.68(18) . . . . ?
C22A C23A C24A N3A -0.3(3) . . . . ?
C23A C24A C25A C26A -0.3(3) . . . . ?
C23A C24A C25A N4A -173.13(17) . . . . ?
C23A C24A N3A C20A 0.9(3) . . . . ?
C24A C25A C26A C27A -173.1(2) . . . . ?
C24A C25A C26A C29A 6.3(4) . . . . ?
C24A C25A N4A C28A 173.97(16) . . . . ?
C25A C24A N3A C20A -176.33(16) . . . . ?
C25A C26A C27A C28A 0.1(2) . . . . ?
C25A C26A C27A C31A 179.93(19) . . . . ?
C25A C26A C29A C30A 75.6(3) . . . . ?
C26A C25A N4A C28A -0.6(2) . . . . ?
C26A C27A C28A C33A 176.10(19) . . . . ?
C26A C27A C28A N4A -0.5(2) . . . . ?
C26A C27A C31A C32A 75.5(3) . . . . ?
C27A C26A C29A C30A -105.2(2) . . . . ?
C27A C28A C33A C34A -64.2(3) . . . . ?
C27A C28A C33A N5A 115.1(2) . . . . ?
C27A C28A N4A C25A 0.7(2) . . . . ?
C28A C27A C31A C32A -104.7(3) . . . . ?
C28A C33A C34A C35A 178.22(19) . . . . ?
C28A C33A C34A C37A -4.8(3) . . . . ?
C28A C33A N5A C36A -178.05(17) . . . . ?
C29A C26A C27A C28A -179.27(18) . . . . ?
C29A C26A C27A C31A 0.6(3) . . . . ?
C31A C27A C28A C33A -3.7(3) . . . . ?
C31A C27A C28A N4A 179.69(19) . . . . ?
C33A C28A N4A C25A -176.20(17) . . . . ?
C33A C34A C35A C36A 0.5(2) . . . . ?
C33A C34A C35A C39A 179.59(18) . . . . ?
C33A C34A C37A C38A -96.1(2) . . . . ?
C34A C33A N5A C36A 1.4(2) . . . . ?
C34A C35A C36A C41A -179.4(2) . . . . ?
C34A C35A C36A N5A 0.3(2) . . . . ?
C34A C35A C39A C40A -101.7(2) . . . . ?
C35A C34A C37A C38A 80.3(3) . . . . ?
C35A C36A C41A O3A -173.0(2) . . . . ?
C35A C36A C41A O4A 7.5(3) . . . . ?
C35A C36A N5A C33A -1.1(2) . . . . ?
C36A C35A C39A C40A 77.2(3) . . . . ?
C36A C41A O4A C42A 178.62(18) . . . . ?
C37A C34A C35A C36A -176.40(19) . . . . ?
C37A C34A C35A C39A 2.7(3) . . . . ?
C39A C35A C36A C41A 1.6(4) . . . . ?
C39A C35A C36A N5A -178.74(18) . . . . ?
C41A C36A N5A C33A 178.68(17) . . . . ?
C43A C42A O4A C41A 174.96(19) . . . . ?
N1A C1A C2A C3A 2.2(9) . . . . ?
N1A C1A C2A C8A -176.0(9) . . . . ?
N1A C1A C5A O1A -3.0(10) . . . . ?
N1A C1A C5A O2A 178.5(9) . . . . ?
N1A C4A C12A C13A -90.4(10) . . . . ?
N1A C4A C12A N2A 98.1(10) . . . . ?
N2A C12A C13A C14A -0.8(2) . . . . ?
N2A C12A C13A C16A 179.1(2) . . . . ?
N2A C12A C4B C3B -103.4(10) . . . . ?
N2A C12A C4B N1B 59(3) . . . . ?
N2A C15A C20A C21A 171.92(18) . . . . ?
N2A C15A C20A N3A -5.2(3) . . . . ?
N3A C20A C21A C22A 1.3(3) . . . . ?
N3A C24A C25A C26A 176.9(2) . . . . ?
N3A C24A C25A N4A 4.1(2) . . . . ?
N4A C25A C26A C27A 0.3(2) . . . . ?
N4A C25A C26A C29A 179.64(18) . . . . ?
N4A C28A C33A C34A 112.0(2) . . . . ?
N4A C28A C33A N5A -68.7(3) . . . . ?
N5A C33A C34A C35A -1.2(2) . . . . ?
N5A C33A C34A C37A 175.81(18) . . . . ?
N5A C36A C41A O3A 7.3(3) . . . . ?
N5A C36A C41A O4A -172.19(17) . . . . ?
O1A C5A O2A C6A 1.0(3) . . . . ?
O1A C5A C1B C2B -148.2(15) . . . . ?
O1A C5A C1B N1B 28(3) . . . . ?
O2A C5A C1B C2B 21(2) . . . . ?
O2A C5A C1B N1B -162(3) . . . . ?
O3A C41A O4A C42A -0.9(3) . . . . ?
C1B C5A O2A C6A -168.4(9) . . . . ?
C1B C2B C3B C4B 0.3(13) . . . . ?
C1B C2B C3B C10B 178.3(12) . . . . ?
C1B C2B C8B C9B -77.8(15) . . . . ?
C2B C1B N1B C4B 5(4) . . . . ?
C2B C3B C4B C12A 166.4(9) . . . . ?
C2B C3B C4B N1B 3(3) . . . . ?
C2B C3B C10B C11B -91.0(11) . . . . ?
C3B C2B C8B C9B 102.2(11) . . . . ?
C3B C4B N1B C1B -5(4) . . . . ?
C4B C12A C13A C14A -178.6(5) . . . . ?
C4B C12A C13A C16A 1.4(6) . . . . ?
C4B C12A N2A C15A 179.0(7) . . . . ?
C4B C3B C10B C11B 86.7(11) . . . . ?
N1B C1B C2B C3B -3(3) . . . . ?
N1B C1B C2B C8B 177(3) . . . . ?
C8B C2B C3B C4B -179.7(9) . . . . ?
C8B C2B C3B C10B -1.7(15) . . . . ?
C10B C3B C4B C12A -11.7(15) . . . . ?
C10B C3B C4B N1B -175(2) . . . . ?
