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#$Date: 2025-07-04 22:09:40 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250645.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_7250645
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), C6 Cl4 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C94 H118 Cl8 N10 O10'
_chemical_formula_weight         1831.58
_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             2021-10-20
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                103.894(5)
_cell_angle_beta                 91.039(5)
_cell_angle_gamma                114.731(5)
_cell_formula_units_Z            2
_cell_length_a                   15.361(2)
_cell_length_b                   17.925(3)
_cell_length_c                   19.975(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.92
_cell_measurement_theta_min      2.45
_cell_volume                     4805.4(13)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            105514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.484
_diffrn_reflns_theta_min         2.000
_diffrn_source_current           2.86
_diffrn_source_power             0.200057
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         18551
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1060P)²+2.4155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13401
_reflns_number_total             18551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00115c2.cif
_cod_data_source_block           211019l_0m
_cod_original_cell_volume        4805.0(12)
_cod_database_code               7250645
_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   0.845
_shelx_estimated_absorpt_t_min   0.819
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 Cl3T-C2T = Cl3S-C2S = Cl4T-C2T = Cl4S-C2S 
 1.73 with sigma of 0.02 
 C53-C54 \\sim C53-C54A 
 with sigma of 0.02 
 Cl3S-Cl4S \\sim Cl3T-Cl4T 
 with sigma of 0.04 
 C2S-Cl3S \\sim C2T-Cl3T 
 with sigma of 0.02 
 C2S-Cl4S \\sim C2T-Cl4T 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C2S) = Uanis(C2T) 
Uanis(Cl3T) = Uanis(Cl3S) 
Uanis(Cl4S) = Uanis(Cl4T) 
4. Others 
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1) 
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1) 
 Sof(Cl3T)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(Cl4T)=1-FVAR(2) 
 Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(Cl3S)=Sof(Cl4S)=FVAR(2) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B), 
 C29(H29A,H29B), C31(H31A,H31B), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B), 
  C45(H45A,H45B), C51(H51A,H51B), C53(H53A,H53B), C53(H53C,H53D), C59(H59A, 
 H59B), C61(H61A,H61B), C72(H72A,H72B), C74(H74A,H74B), C80(H80A,H80B), 
 C82(H82A,H82B), C85(H85A,H85B), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C2T(H2TA,H2TB) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), C64(H64), C65(H65), C66(H66), N1(H1), N2(H2), 
 N4(H4), N5(H5), N6(H6), N7(H7), N9(H9), N10(H10) 
5.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), 
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B, 
 H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A, 
 H52B,H52C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), 
 C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C81(H81A,H81B,H81C), C83(H83A,H83B, 
 H83C), C86(H86A,H86B,H86C), C54A(H54D,H54E,H54F) 
;
_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 0.6397(2) 1.1176(2) 0.48938(16) 0.0595(8) Uani 1 1 d . . . . .
H1A H 0.705776 1.122459 0.491224 0.089 Uiso 1 1 calc R U . . .
H1B H 0.602908 1.079780 0.517233 0.089 Uiso 1 1 calc R U . . .
H1C H 0.641847 1.174185 0.508052 0.089 Uiso 1 1 calc R U . . .
C2 C 0.5921(2) 1.0814(2) 0.41563(15) 0.0590(9) Uani 1 1 d . . . . .
H2A H 0.625068 1.121411 0.387703 0.071 Uiso 1 1 calc R U . . .
H2B H 0.594450 1.026444 0.394746 0.071 Uiso 1 1 calc R U . . .
C3 C 0.43715(19) 1.04131(18) 0.35633(13) 0.0413(6) Uani 1 1 d . . . . .
C4 C 0.33884(18) 1.02841(16) 0.36232(13) 0.0361(6) Uani 1 1 d . . . . .
C5 C 0.28977(19) 1.03805(18) 0.41916(13) 0.0414(6) Uani 1 1 d . . . . .
C6 C 0.19335(19) 1.01241(19) 0.39185(14) 0.0456(7) Uani 1 1 d . . . . .
C7 C 0.18600(18) 0.98898(17) 0.31956(14) 0.0381(6) Uani 1 1 d . . . . .
C8 C 0.3316(2) 1.0758(2) 0.49476(14) 0.0531(8) Uani 1 1 d . . . . .
H8A H 0.378219 1.053625 0.504801 0.064 Uiso 1 1 calc R U . . .
H8B H 0.279074 1.057437 0.523693 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3825(3) 1.1723(2) 0.51442(18) 0.0729(11) Uani 1 1 d . . . . .
H9A H 0.436692 1.190772 0.487617 0.109 Uiso 1 1 calc R U . . .
H9B H 0.406812 1.194159 0.564241 0.109 Uiso 1 1 calc R U . . .
H9C H 0.336816 1.194532 0.504123 0.109 Uiso 1 1 calc R U . . .
C10 C 0.1111(2) 1.0072(3) 0.43309(18) 0.0730(11) Uani 1 1 d . . . . .
H10A H 0.059229 1.009377 0.404558 0.088 Uiso 1 1 calc R U . . .
H10B H 0.133995 1.056546 0.475009 0.088 Uiso 1 1 calc R U . . .
C11 C 0.0707(3) 0.9233(4) 0.4550(2) 0.1132(19) Uani 1 1 d . . . . .
H11A H 0.039605 0.874742 0.413646 0.170 Uiso 1 1 calc R U . . .
H11B H 0.023049 0.923742 0.486915 0.170 Uiso 1 1 calc R U . . .
H11C H 0.123684 0.918094 0.478384 0.170 Uiso 1 1 calc R U . . .
C12 C 0.10311(18) 0.96271(17) 0.26739(14) 0.0384(6) Uani 1 1 d . . . . .
C13 C 0.0781(2) 1.01057(19) 0.23247(17) 0.0521(7) Uani 1 1 d . . . . .
C14 C -0.0134(2) 0.95669(19) 0.19271(16) 0.0491(7) Uani 1 1 d . . . . .
C15 C -0.04272(18) 0.87584(16) 0.20396(13) 0.0356(6) Uani 1 1 d . . . . .
C16 C 0.1382(3) 1.1064(2) 0.2421(2) 0.0738(10) Uani 1 1 d . . . . .
H16A H 0.095770 1.135736 0.251456 0.089 Uiso 1 1 calc R U . . .
H16B H 0.188473 1.129781 0.283005 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1856(3) 1.1243(3) 0.1795(3) 0.0977(14) Uani 1 1 d . . . . .
H17A H 0.136051 1.107534 0.140241 0.147 Uiso 1 1 calc R U . . .
H17B H 0.223604 1.091719 0.167881 0.147 Uiso 1 1 calc R U . . .
H17C H 0.228420 1.185450 0.189415 0.147 Uiso 1 1 calc R U . . .
C18 C -0.0692(2) 0.9848(2) 0.14802(18) 0.0587(8) Uani 1 1 d . . . . .
H18A H -0.137989 0.961114 0.155552 0.070 Uiso 1 1 calc R U . . .
H18B H -0.042610 1.047806 0.162156 0.070 Uiso 1 1 calc R U . . .
C19 C -0.0621(3) 0.9542(3) 0.0715(2) 0.0765(11) Uani 1 1 d . . . . .
H19A H -0.099599 0.971595 0.043668 0.115 Uiso 1 1 calc R U . . .
H19B H -0.087855 0.891813 0.057633 0.115 Uiso 1 1 calc R U . . .
H19C H 0.005792 0.979409 0.063756 0.115 Uiso 1 1 calc R U . . .
C20 C -0.13004(17) 0.79447(16) 0.18133(12) 0.0322(5) Uani 1 1 d . . . . .
C21 C -0.21022(19) 0.78160(17) 0.13805(13) 0.0381(6) Uani 1 1 d . . . . .
H21 H -0.210288 0.826005 0.119974 0.046 Uiso 1 1 calc R U . . .
C22 C -0.28916(19) 0.70326(17) 0.12210(13) 0.0402(6) Uani 1 1 d . . . . .
H22 H -0.344834 0.693361 0.093180 0.048 Uiso 1 1 calc R U . . .
C23 C -0.28768(18) 0.63880(17) 0.14808(13) 0.0369(6) Uani 1 1 d . . . . .
H23 H -0.341443 0.584154 0.136570 0.044 Uiso 1 1 calc R U . . .
C24 C -0.20587(17) 0.65559(15) 0.19142(12) 0.0313(5) Uani 1 1 d . . . . .
C25 C -0.19782(17) 0.59482(15) 0.22626(12) 0.0320(5) Uani 1 1 d . . . . .
C26 C -0.26203(17) 0.51569(16) 0.23306(12) 0.0328(5) Uani 1 1 d . . . . .
C27 C -0.21431(18) 0.49489(15) 0.28271(12) 0.0342(5) Uani 1 1 d . . . . .
C28 C -0.12239(18) 0.56214(16) 0.30420(12) 0.0339(5) Uani 1 1 d . . . . .
C29 C -0.36402(18) 0.46048(17) 0.19649(13) 0.0375(6) Uani 1 1 d . . . . .
H29A H -0.398321 0.496825 0.198221 0.045 Uiso 1 1 calc R U . . .
H29B H -0.398133 0.417912 0.222066 0.045 Uiso 1 1 calc R U . . .
C30 C -0.3697(2) 0.41360(18) 0.12076(14) 0.0448(7) Uani 1 1 d . . . . .
H30A H -0.333566 0.454964 0.095418 0.067 Uiso 1 1 calc R U . . .
H30B H -0.437541 0.382621 0.099469 0.067 Uiso 1 1 calc R U . . .
H30C H -0.341797 0.373092 0.118716 0.067 Uiso 1 1 calc R U . . .
C31 C -0.2539(2) 0.41610(17) 0.30764(14) 0.0411(6) Uani 1 1 d . . . . .
H31A H -0.320835 0.403834 0.317223 0.049 Uiso 1 1 calc R U . . .
H31B H -0.214885 0.427813 0.352169 0.049 Uiso 1 1 calc R U . . .
C32 C -0.2552(3) 0.3367(2) 0.25742(18) 0.0603(8) Uani 1 1 d . . . . .
H32A H -0.294378 0.323788 0.213238 0.091 Uiso 1 1 calc R U . . .
H32B H -0.283112 0.288313 0.277554 0.091 Uiso 1 1 calc R U . . .
H32C H -0.188979 0.346920 0.249155 0.091 Uiso 1 1 calc R U . . .
C33 C -0.04485(18) 0.57766(15) 0.35705(13) 0.0333(5) Uani 1 1 d . . . . .
C34 C -0.04493(18) 0.58758(15) 0.42854(12) 0.0336(5) Uani 1 1 d . . . . .
C35 C 0.04795(18) 0.60156(15) 0.45646(12) 0.0333(5) Uani 1 1 d . . . . .
C36 C 0.10170(19) 0.60038(17) 0.40111(13) 0.0365(6) Uani 1 1 d . . . . .
C37 C -0.1267(2) 0.58856(18) 0.46762(14) 0.0429(6) Uani 1 1 d . . . . .
H37A H -0.132953 0.556466 0.502673 0.052 Uiso 1 1 calc R U . . .
H37B H -0.187500 0.558622 0.434746 0.052 Uiso 1 1 calc R U . . .
C38 C -0.1146(3) 0.6779(2) 0.50433(19) 0.0666(9) Uani 1 1 d . . . . .
H38A H -0.106145 0.710894 0.470291 0.100 Uiso 1 1 calc R U . . .
H38B H -0.057573 0.706382 0.539860 0.100 Uiso 1 1 calc R U . . .
H38C H -0.172181 0.674003 0.526456 0.100 Uiso 1 1 calc R U . . .
C39 C 0.0805(2) 0.61561(17) 0.53181(13) 0.0398(6) Uani 1 1 d . . . . .
H39A H 0.117424 0.582283 0.534577 0.048 Uiso 1 1 calc R U . . .
H39B H 0.022642 0.593264 0.555402 0.048 Uiso 1 1 calc R U . . .
C40 C 0.1428(2) 0.70827(19) 0.57057(16) 0.0566(8) Uani 1 1 d . . . . .
H40A H 0.203758 0.729191 0.551034 0.085 Uiso 1 1 calc R U . . .
H40B H 0.156301 0.712979 0.619933 0.085 Uiso 1 1 calc R U . . .
H40C H 0.108466 0.742522 0.565803 0.085 Uiso 1 1 calc R U . . .
C41 C 0.1995(2) 0.60997(18) 0.39530(14) 0.0431(6) Uani 1 1 d . . . . .
C42 C 0.3474(2) 0.6324(2) 0.45410(16) 0.0549(8) Uani 1 1 d . . . . .
H42A H 0.385987 0.683096 0.437810 0.066 Uiso 1 1 calc R U . . .
H42B H 0.349514 0.581667 0.422332 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3864(3) 0.6444(3) 0.52670(18) 0.0706(10) Uani 1 1 d . . . . .
H43A H 0.454139 0.653867 0.528486 0.106 Uiso 1 1 calc R U . . .
H43B H 0.348504 0.593225 0.541673 0.106 Uiso 1 1 calc R U . . .
H43C H 0.382216 0.693886 0.557699 0.106 Uiso 1 1 calc R U . . .
C44 C -0.1143(3) 0.4186(3) 0.1220(2) 0.0840(12) Uani 1 1 d . . . . .
H44A H -0.119570 0.362742 0.095897 0.126 Uiso 1 1 calc R U . . .
H44B H -0.178205 0.418304 0.119011 0.126 Uiso 1 1 calc R U . . .
H44C H -0.089842 0.430294 0.170912 0.126 Uiso 1 1 calc R U . . .
C45 C -0.0471(2) 0.4853(2) 0.09240(16) 0.0583(8) Uani 1 1 d . . . . .
H45A H -0.075316 0.477611 0.044871 0.070 Uiso 1 1 calc R U . . .
H45B H -0.036739 0.542286 0.121388 0.070 Uiso 1 1 calc R U . . .
C46 C 0.10620(18) 0.51669(17) 0.14936(13) 0.0359(6) Uani 1 1 d . . . . .
C47 C 0.19097(17) 0.50063(16) 0.14590(13) 0.0343(5) Uani 1 1 d . . . . .
C48 C 0.22488(18) 0.45792(17) 0.09264(13) 0.0380(6) Uani 1 1 d . . . . .
C49 C 0.31207(18) 0.46301(17) 0.12246(13) 0.0389(6) Uani 1 1 d . . . . .
C50 C 0.32937(17) 0.50869(16) 0.19221(13) 0.0334(5) Uani 1 1 d . . . . .
C51 C 0.1801(2) 0.4154(2) 0.01772(14) 0.0527(8) Uani 1 1 d . . . . .
H51A H 0.231760 0.416465 -0.011471 0.063 Uiso 1 1 calc R U . . .
H51B H 0.149273 0.448484 0.002694 0.063 Uiso 1 1 calc R U . . .
C52 C 0.1054(3) 0.3242(2) 0.0057(2) 0.0751(11) Uani 1 1 d . . . . .
H52A H 0.080543 0.299251 -0.043959 0.113 Uiso 1 1 calc R U . . .
H52B H 0.052028 0.322898 0.032297 0.113 Uiso 1 1 calc R U . . .
H52C H 0.135146 0.291161 0.021007 0.113 Uiso 1 1 calc R U . . .
C53 C 0.3773(2) 0.4285(2) 0.08580(16) 0.0532(8) Uani 1 1 d D . . . .
H53A H 0.443122 0.460248 0.112241 0.064 Uiso 0.481(8) 1 calc R U P A 1
H53B H 0.381238 0.438776 0.039152 0.064 Uiso 0.481(8) 1 calc R U P A 1
H53C H 0.414228 0.417346 0.120137 0.064 Uiso 0.519(8) 1 calc R U P A 2
H53D H 0.337208 0.373476 0.051166 0.064 Uiso 0.519(8) 1 calc R U P A 2
C54 C 0.3441(5) 0.3347(4) 0.0776(4) 0.064(2) Uani 0.481(8) 1 d D . P A 1
H54A H 0.342641 0.324309 0.123596 0.096 Uiso 0.481(8) 1 calc R U P A 1
H54B H 0.388889 0.315989 0.052609 0.096 Uiso 0.481(8) 1 calc R U P A 1
H54C H 0.279108 0.302766 0.051141 0.096 Uiso 0.481(8) 1 calc R U P A 1
C55 C 0.41241(17) 0.53465(16) 0.24418(13) 0.0331(5) Uani 1 1 d . . . . .
C56 C 0.43557(18) 0.49033(16) 0.28422(13) 0.0338(5) Uani 1 1 d . . . . .
C57 C 0.52927(17) 0.54548(15) 0.32226(12) 0.0314(5) Uani 1 1 d . . . . .
C58 C 0.56071(17) 0.62164(15) 0.30341(12) 0.0311(5) Uani 1 1 d . . . . .
C59 C 0.3722(2) 0.39968(18) 0.28494(16) 0.0482(7) Uani 1 1 d . . . . .
H59A H 0.320251 0.373026 0.244852 0.058 Uiso 1 1 calc R U . . .
H59B H 0.411508 0.367247 0.278730 0.058 Uiso 1 1 calc R U . . .
C60 C 0.3267(3) 0.3921(3) 0.3504(2) 0.0800(12) Uani 1 1 d . . . . .
H60A H 0.286093 0.331801 0.346935 0.120 Uiso 1 1 calc R U . . .
H60B H 0.286887 0.423376 0.356819 0.120 Uiso 1 1 calc R U . . .
H60C H 0.377544 0.416198 0.390324 0.120 Uiso 1 1 calc R U . . .
C61 C 0.5826(2) 0.52332(17) 0.37179(13) 0.0393(6) Uani 1 1 d . . . . .
H61A H 0.648882 0.537625 0.359838 0.047 Uiso 1 1 calc R U . . .
H61B H 0.549767 0.460970 0.365884 0.047 Uiso 1 1 calc R U . . .
C62 C 0.5889(2) 0.5696(2) 0.44796(14) 0.0527(7) Uani 1 1 d . . . . .
H62A H 0.618047 0.631305 0.453835 0.079 Uiso 1 1 calc R U . . .
H62B H 0.628948 0.555939 0.477233 0.079 Uiso 1 1 calc R U . . .
H62C H 0.523861 0.551095 0.461696 0.079 Uiso 1 1 calc R U . . .
C63 C 0.64875(17) 0.70176(15) 0.32061(11) 0.0303(5) Uani 1 1 d . . . . .
C64 C 0.73304(18) 0.71655(17) 0.35970(13) 0.0364(6) Uani 1 1 d . . . . .
H64 H 0.736897 0.673114 0.377298 0.044 Uiso 1 1 calc R U . . .
C65 C 0.81107(19) 0.79574(18) 0.37241(14) 0.0408(6) Uani 1 1 d . . . . .
H65 H 0.869409 0.806932 0.398787 0.049 Uiso 1 1 calc R U . . .
C66 C 0.80475(18) 0.85877(17) 0.34697(13) 0.0375(6) Uani 1 1 d . . . . .
H66 H 0.857876 0.913570 0.355842 0.045 Uiso 1 1 calc R U . . .
C67 C 0.71844(17) 0.83979(15) 0.30800(12) 0.0300(5) Uani 1 1 d . . . . .
C68 C 0.70188(17) 0.90040(15) 0.27715(12) 0.0316(5) Uani 1 1 d . . . . .
C69 C 0.73930(18) 0.98896(16) 0.29443(13) 0.0362(6) Uani 1 1 d . . . . .
C70 C 0.68587(18) 1.00897(16) 0.24843(13) 0.0352(5) Uani 1 1 d . . . . .
C71 C 0.61750(18) 0.93241(16) 0.20487(12) 0.0330(5) Uani 1 1 d . . . . .
C72 C 0.8164(2) 1.05197(18) 0.35420(14) 0.0439(6) Uani 1 1 d . . . . .
H72A H 0.799556 1.099565 0.374245 0.053 Uiso 1 1 calc R U . . .
H72B H 0.816123 1.023252 0.390856 0.053 Uiso 1 1 calc R U . . .
C73 C 0.9173(2) 1.0885(2) 0.33478(19) 0.0638(9) Uani 1 1 d . . . . .
H73A H 0.920494 1.122732 0.302510 0.096 Uiso 1 1 calc R U . . .
H73B H 0.933574 1.041852 0.312405 0.096 Uiso 1 1 calc R U . . .
H73C H 0.963493 1.124675 0.376822 0.096 Uiso 1 1 calc R U . . .
C74 C 0.7033(2) 1.09685(17) 0.24408(14) 0.0432(6) Uani 1 1 d . . . . .
H74A H 0.731461 1.137975 0.290484 0.052 Uiso 1 1 calc R U . . .
H74B H 0.640646 1.096509 0.230913 0.052 Uiso 1 1 calc R U . . .
C75 C 0.7706(3) 1.1260(2) 0.1917(2) 0.0649(9) Uani 1 1 d . . . . .
H75A H 0.743085 1.085360 0.145674 0.097 Uiso 1 1 calc R U . . .
H75B H 0.833646 1.128887 0.205638 0.097 Uiso 1 1 calc R U . . .
H75C H 0.778560 1.182589 0.189782 0.097 Uiso 1 1 calc R U . . .
C76 C 0.54107(18) 0.91341(15) 0.14982(12) 0.0327(5) Uani 1 1 d . . . . .
C77 C 0.52457(19) 0.86971(16) 0.07947(13) 0.0361(6) Uani 1 1 d . . . . .
C78 C 0.43869(18) 0.86726(16) 0.04979(12) 0.0348(5) Uani 1 1 d . . . . .
C79 C 0.40502(18) 0.90960(15) 0.10384(12) 0.0331(5) Uani 1 1 d . . . . .
C80 C 0.5881(2) 0.8333(2) 0.04292(15) 0.0507(7) Uani 1 1 d . . . . .
H80A H 0.548016 0.783337 0.003663 0.061 Uiso 1 1 calc R U . . .
H80B H 0.616039 0.812913 0.075643 0.061 Uiso 1 1 calc R U . . .
C81 C 0.6692(3) 0.8959(3) 0.0154(2) 0.0842(12) Uani 1 1 d . . . . .
H81A H 0.642217 0.914030 -0.019002 0.126 Uiso 1 1 calc R U . . .
H81B H 0.708951 0.868625 -0.006547 0.126 Uiso 1 1 calc R U . . .
H81C H 0.709214 0.945720 0.053892 0.126 Uiso 1 1 calc R U . . .
C82 C 0.3954(2) 0.82895(17) -0.02539(13) 0.0409(6) Uani 1 1 d . . . . .
H82A H 0.324028 0.801523 -0.028181 0.049 Uiso 1 1 calc R U . . .
H82B H 0.415890 0.783941 -0.046304 0.049 Uiso 1 1 calc R U . . .
C83 C 0.4241(3) 0.8932(2) -0.06716(15) 0.0580(8) Uani 1 1 d . . . . .
H83A H 0.396651 0.863971 -0.116056 0.087 Uiso 1 1 calc R U . . .
H83B H 0.494742 0.921979 -0.063496 0.087 Uiso 1 1 calc R U . . .
H83C H 0.399470 0.935490 -0.049124 0.087 Uiso 1 1 calc R U . . .
C84 C 0.32065(19) 0.92542(17) 0.10771(13) 0.0380(6) Uani 1 1 d . . . . .
C85 C 0.1732(2) 0.9050(2) 0.04934(16) 0.0520(7) Uani 1 1 d . . . . .
H85A H 0.187323 0.966166 0.061883 0.062 Uiso 1 1 calc R U . . .
H85B H 0.135361 0.878752 0.084005 0.062 Uiso 1 1 calc R U . . .
C86 C 0.1178(2) 0.8606(2) -0.02237(17) 0.0610(9) Uani 1 1 d . . . . .
H86A H 0.154008 0.889763 -0.055611 0.091 Uiso 1 1 calc R U . . .
H86B H 0.054598 0.861920 -0.022954 0.091 Uiso 1 1 calc R U . . .
H86C H 0.108453 0.801210 -0.035390 0.091 Uiso 1 1 calc R U . . .
C87 C 0.2774(2) 0.70041(17) 0.12441(14) 0.0446(6) Uani 1 1 d . . . . .
C88 C 0.35401(19) 0.72465(17) 0.18353(14) 0.0409(6) Uani 1 1 d . . . . .
C89 C 0.3374(2) 0.76245(18) 0.25377(15) 0.0452(7) Uani 1 1 d . . . . .
C90 C 0.1779(2) 0.74265(18) 0.20643(17) 0.0506(7) Uani 1 1 d . . . . .
C91 C 0.2549(2) 0.76886(18) 0.26495(16) 0.0479(7) Uani 1 1 d . . . . .
C92 C 0.1977(2) 0.71096(18) 0.13534(16) 0.0493(7) Uani 1 1 d . . . . .
Cl1 Cl 0.11040(7) 0.68712(6) 0.06934(5) 0.0769(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42960(6) 0.79466(6) 0.31898(4) 0.0658(2) Uani 1 1 d . . . . .
Cl3 Cl 0.29891(6) 0.65625(5) 0.04449(4) 0.0596(2) Uani 1 1 d . . . . .
Cl4 Cl 0.23073(7) 0.80731(6) 0.34498(4) 0.0689(2) Uani 1 1 d . . . . .
N1 N 0.27458(15) 0.99864(14) 0.30304(11) 0.0379(5) Uani 1 1 d . . . . .
H1 H 0.288738 0.987411 0.260393 0.046 Uiso 1 1 calc R U . . .
N2 N 0.02833(15) 0.88285(13) 0.25070(11) 0.0360(5) Uani 1 1 d . . . . .
H2 H 0.026095 0.841266 0.267776 0.043 Uiso 1 1 calc R U . . .
N3 N -0.12815(14) 0.73225(13) 0.20712(10) 0.0319(4) Uani 1 1 d . . . . .
N4 N -0.11368(14) 0.62078(13) 0.26891(10) 0.0329(4) Uani 1 1 d . . . . .
H4 H -0.061374 0.668578 0.272964 0.039 Uiso 1 1 calc R U . . .
N5 N 0.04393(15) 0.58583(14) 0.34155(10) 0.0373(5) Uani 1 1 d . . . . .
H5 H 0.061742 0.582339 0.299721 0.045 Uiso 1 1 calc R U . . .
N6 N 0.25628(14) 0.53162(13) 0.20554(10) 0.0322(4) Uani 1 1 d . . . . .
H6 H 0.251307 0.561596 0.245952 0.039 Uiso 1 1 calc R U . . .
N7 N 0.48828(14) 0.61320(13) 0.25667(10) 0.0331(5) Uani 1 1 d . . . . .
H7 H 0.490629 0.653189 0.237409 0.040 Uiso 1 1 calc R U . . .
N8 N 0.64281(14) 0.76261(12) 0.29458(10) 0.0300(4) Uani 1 1 d . . . . .
N9 N 0.62825(14) 0.86785(13) 0.22356(10) 0.0315(4) Uani 1 1 d . . . . .
H9 H 0.592767 0.813092 0.203875 0.038 Uiso 1 1 calc R U . . .
N10 N 0.46821(15) 0.93694(13) 0.16341(10) 0.0346(5) Uani 1 1 d . . . . .
H10 H 0.462554 0.965410 0.204297 0.042 Uiso 1 1 calc R U . . .
O1 O 0.49208(13) 1.06880(14) 0.41734(9) 0.0481(5) Uani 1 1 d . . . . .
O2 O 0.46858(14) 1.02903(15) 0.30075(10) 0.0559(6) Uani 1 1 d . . . . .
O3 O 0.24836(13) 0.62102(13) 0.45566(9) 0.0473(5) Uani 1 1 d . . . . .
O4 O 0.23560(15) 0.60972(17) 0.34150(10) 0.0658(6) Uani 1 1 d . . . . .
O5 O 0.04502(13) 0.48003(14) 0.08992(9) 0.0481(5) Uani 1 1 d . . . . .
O6 O 0.09256(13) 0.56082(13) 0.20100(9) 0.0443(4) Uani 1 1 d . . . . .
O7 O 0.26257(13) 0.89523(13) 0.04773(9) 0.0461(5) Uani 1 1 d . . . . .
O8 O 0.30255(16) 0.96346(17) 0.16081(10) 0.0633(6) Uani 1 1 d . . . . .
O9 O 0.10256(17) 0.74808(16) 0.21622(15) 0.0755(7) Uani 1 1 d . . . . .
O10 O 0.42627(14) 0.71442(13) 0.17367(11) 0.0506(5) Uani 1 1 d . . . . .
C1S C 0.5455(4) 0.8275(3) 0.7672(2) 0.0835(12) Uani 1 1 d . . . . .
H1SA H 0.491009 0.843465 0.770836 0.100 Uiso 1 1 calc R U . . .
H1SB H 0.606317 0.880808 0.777558 0.100 Uiso 1 1 calc R U . . .
Cl1S Cl 0.54421(9) 0.77316(7) 0.82876(5) 0.0856(3) Uani 1 1 d . . . . .
Cl2S Cl 0.53647(14) 0.76883(8) 0.68433(6) 0.1287(6) Uani 1 1 d . . . . .
C2S C 0.1025(5) 0.3383(6) 0.2453(5) 0.152(4) Uani 0.664(3) 1 d D . P B 1
H2SA H 0.148564 0.381699 0.224676 0.183 Uiso 0.664(3) 1 calc R U P B 1
H2SB H 0.141824 0.323035 0.274440 0.183 Uiso 0.664(3) 1 calc R U P B 1
Cl3S Cl 0.0426(5) 0.2543(2) 0.1818(2) 0.1853(14) Uani 0.664(3) 1 d D . P B 1
Cl4S Cl 0.0479(3) 0.3882(2) 0.30079(17) 0.1761(13) Uani 0.664(3) 1 d D . P B 1
C54A C 0.4468(5) 0.4878(6) 0.0496(4) 0.083(3) Uani 0.519(8) 1 d D . P A 2
H54D H 0.411268 0.491762 0.010386 0.125 Uiso 0.519(8) 1 calc R U P A 2
H54E H 0.493351 0.465985 0.032381 0.125 Uiso 0.519(8) 1 calc R U P A 2
H54F H 0.481450 0.544577 0.082352 0.125 Uiso 0.519(8) 1 calc R U P A 2
Cl3T Cl 0.0517(11) 0.2951(5) 0.1810(5) 0.1853(14) Uani 0.336(3) 1 d D . P B 2
C2T C 0.0526(13) 0.3687(10) 0.2492(7) 0.152(4) Uani 0.336(3) 1 d D . P B 2
H2TA H -0.002572 0.381951 0.241542 0.183 Uiso 0.336(3) 1 calc R U P B 2
H2TB H 0.113157 0.421629 0.255817 0.183 Uiso 0.336(3) 1 calc R U P B 2
Cl4T Cl 0.0445(6) 0.3325(5) 0.3213(3) 0.1761(13) Uani 0.336(3) 1 d D . 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 0.0137 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C2 C1 106.5(2) . . ?
O1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
O1 C3 C4 113.5(2) . . ?
O2 C3 C4 124.1(2) . . ?
O2 C3 O1 122.4(2) . . ?
C5 C4 C3 132.8(2) . . ?
N1 C4 C3 119.1(2) . . ?
N1 C4 C5 108.1(2) . . ?
C4 C5 C6 106.3(2) . . ?
C4 C5 C8 127.5(2) . . ?
C6 C5 C8 125.9(2) . . ?
C5 C6 C10 126.3(3) . . ?
C7 C6 C5 108.2(2) . . ?
C7 C6 C10 125.5(3) . . ?
C6 C7 C12 129.5(2) . . ?
N1 C7 C6 107.2(2) . . ?
N1 C7 C12 123.2(2) . . ?
C5 C8 H8A 109.2 . . ?
C5 C8 H8B 109.2 . . ?
C5 C8 C9 112.2(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
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 . . ?
C6 C10 H10A 109.7 . . ?
C6 C10 H10B 109.7 . . ?
C6 C10 C11 109.9(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 130.0(2) . . ?
N2 C12 C7 122.4(2) . . ?
N2 C12 C13 107.2(2) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C16 124.1(3) . . ?
C14 C13 C16 128.1(3) . . ?
C13 C14 C18 124.8(3) . . ?
C15 C14 C13 107.5(2) . . ?
C15 C14 C18 127.7(3) . . ?
C14 C15 C20 134.8(2) . . ?
N2 C15 C14 106.4(2) . . ?
N2 C15 C20 118.6(2) . . ?
C13 C16 H16A 109.2 . . ?
C13 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C13 111.9(4) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C14 110.7(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 123.8(2) . . ?
N3 C20 C15 114.5(2) . . ?
N3 C20 C21 121.7(2) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(2) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.7(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 124.1(2) . . ?
N3 C24 C23 121.4(2) . . ?
N3 C24 C25 114.5(2) . . ?
C26 C25 C24 134.3(2) . . ?
N4 C25 C24 117.7(2) . . ?
N4 C25 C26 107.5(2) . . ?
C25 C26 C27 107.2(2) . . ?
C25 C26 C29 127.8(2) . . ?
C27 C26 C29 125.0(2) . . ?
C26 C27 C31 127.4(2) . . ?
C28 C27 C26 107.0(2) . . ?
C28 C27 C31 125.6(2) . . ?
C27 C28 C33 130.9(2) . . ?
N4 C28 C27 107.7(2) . . ?
N4 C28 C33 121.3(2) . . ?
C26 C29 H29A 108.8 . . ?
C26 C29 H29B 108.8 . . ?
C26 C29 C30 114.0(2) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 108.5 . . ?
C27 C31 H31B 108.5 . . ?
C27 C31 C32 115.1(2) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C28 129.3(2) . . ?
N5 C33 C28 122.5(2) . . ?
N5 C33 C34 108.2(2) . . ?
C33 C34 C35 107.2(2) . . ?
C33 C34 C37 125.3(2) . . ?
C35 C34 C37 127.4(2) . . ?
C34 C35 C39 125.6(2) . . ?
C36 C35 C34 106.8(2) . . ?
C36 C35 C39 127.5(2) . . ?
C35 C36 C41 133.7(2) . . ?
N5 C36 C35 108.1(2) . . ?
N5 C36 C41 118.2(2) . . ?
C34 C37 H37A 108.8 . . ?
C34 C37 H37B 108.8 . . ?
C34 C37 C38 113.8(2) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 108.7 . . ?
C35 C39 H39B 108.7 . . ?
C35 C39 C40 114.2(2) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C36 113.4(2) . . ?
O4 C41 C36 124.3(2) . . ?
O4 C41 O3 122.3(2) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
O3 C42 H42A 110.4 . . ?
O3 C42 H42B 110.4 . . ?
O3 C42 C43 106.5(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O5 C45 C44 109.7(3) . . ?
O5 C45 H45A 109.7 . . ?
O5 C45 H45B 109.7 . . ?
O5 C46 C47 113.6(2) . . ?
O6 C46 C47 123.3(2) . . ?
O6 C46 O5 123.1(2) . . ?
C48 C47 C46 133.5(2) . . ?
N6 C47 C46 118.3(2) . . ?
N6 C47 C48 108.1(2) . . ?
C47 C48 C49 106.3(2) . . ?
C47 C48 C51 127.9(2) . . ?
C49 C48 C51 125.7(2) . . ?
C48 C49 C53 126.7(2) . . ?
C50 C49 C48 108.0(2) . . ?
C50 C49 C53 125.3(2) . . ?
C49 C50 C55 128.9(2) . . ?
N6 C50 C49 108.0(2) . . ?
N6 C50 C55 123.0(2) . . ?
C48 C51 H51A 109.0 . . ?
C48 C51 H51B 109.0 . . ?
C48 C51 C52 113.1(3) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 108.9 . . ?
C49 C53 H53B 108.9 . . ?
C49 C53 H53C 109.0 . . ?
C49 C53 H53D 109.0 . . ?
C49 C53 C54 113.4(4) . . ?
H53A C53 H53B 107.7 . . ?
H53C C53 H53D 107.8 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C54A C53 C49 113.1(4) . . ?
C54A C53 H53C 109.0 . . ?
C54A C53 H53D 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C50 131.7(2) . . ?
N7 C55 C50 120.7(2) . . ?
N7 C55 C56 107.5(2) . . ?
C55 C56 C57 107.5(2) . . ?
C55 C56 C59 125.0(2) . . ?
C57 C56 C59 127.5(2) . . ?
C56 C57 C61 125.5(2) . . ?
C58 C57 C56 107.0(2) . . ?
C58 C57 C61 127.6(2) . . ?
C57 C58 C63 135.3(2) . . ?
N7 C58 C57 107.2(2) . . ?
N7 C58 C63 117.5(2) . . ?
C56 C59 H59A 108.7 . . ?
C56 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C56 114.0(3) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 108.9 . . ?
C57 C61 H61B 108.9 . . ?
C57 C61 C62 113.5(2) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C58 124.6(2) . . ?
N8 C63 C58 114.1(2) . . ?
N8 C63 C64 121.2(2) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 C63 118.6(2) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(2) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.9 . . ?
C65 C66 C67 118.2(2) . . ?
C67 C66 H66 120.9 . . ?
C66 C67 C68 124.0(2) . . ?
N8 C67 C66 121.8(2) . . ?
N8 C67 C68 114.2(2) . . ?
C69 C68 C67 134.1(2) . . ?
N9 C68 C67 117.8(2) . . ?
N9 C68 C69 107.7(2) . . ?
C68 C69 C70 106.9(2) . . ?
C68 C69 C72 126.8(2) . . ?
C70 C69 C72 126.2(2) . . ?
C69 C70 C74 126.8(2) . . ?
C71 C70 C69 107.6(2) . . ?
C71 C70 C74 125.5(2) . . ?
C70 C71 C76 132.0(2) . . ?
N9 C71 C70 107.4(2) . . ?
N9 C71 C76 120.6(2) . . ?
C69 C72 H72A 108.6 . . ?
C69 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C73 C72 C69 114.6(2) . . ?
C73 C72 H72A 108.6 . . ?
C73 C72 H72B 108.6 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.2 . . ?
C70 C74 H74B 109.2 . . ?
C70 C74 C75 112.3(2) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C71 130.7(2) . . ?
N10 C76 C71 121.3(2) . . ?
N10 C76 C77 107.9(2) . . ?
C76 C77 C78 107.8(2) . . ?
C76 C77 C80 125.2(2) . . ?
C78 C77 C80 127.0(2) . . ?
C77 C78 C82 126.0(2) . . ?
C79 C78 C77 106.3(2) . . ?
C79 C78 C82 127.6(2) . . ?
C78 C79 C84 133.2(2) . . ?
N10 C79 C78 108.2(2) . . ?
N10 C79 C84 118.5(2) . . ?
C77 C80 H80A 108.8 . . ?
C77 C80 H80B 108.8 . . ?
C77 C80 C81 113.6(3) . . ?
H80A C80 H80B 107.7 . . ?
C81 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 108.9 . . ?
C78 C82 H82B 108.9 . . ?
C78 C82 C83 113.3(2) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.9 . . ?
C83 C82 H82B 108.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O7 C84 C79 114.3(2) . . ?
O8 C84 C79 123.9(2) . . ?
O8 C84 O7 121.8(2) . . ?
H85A C85 H85B 108.6 . . ?
C86 C85 H85A 110.4 . . ?
C86 C85 H85B 110.4 . . ?
O7 C85 H85A 110.4 . . ?
O7 C85 H85B 110.4 . . ?
O7 C85 C86 106.5(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 Cl3 115.3(2) . . ?
C92 C87 C88 121.0(3) . . ?
C92 C87 Cl3 123.7(2) . . ?
C89 C88 C87 116.8(2) . . ?
O10 C88 C87 121.1(3) . . ?
O10 C88 C89 122.1(2) . . ?
C88 C89 Cl2 115.3(2) . . ?
C91 C89 C88 121.8(3) . . ?
C91 C89 Cl2 122.9(2) . . ?
C92 C90 C91 117.0(3) . . ?
O9 C90 C91 121.5(3) . . ?
O9 C90 C92 121.4(3) . . ?
C89 C91 C90 121.1(3) . . ?
C89 C91 Cl4 123.4(2) . . ?
C90 C91 Cl4 115.5(2) . . ?
C87 C92 C90 121.9(3) . . ?
C87 C92 Cl1 122.5(2) . . ?
C90 C92 Cl1 115.5(2) . . ?
C4 N1 H1 124.9 . . ?
C7 N1 C4 110.1(2) . . ?
C7 N1 H1 124.9 . . ?
C12 N2 C15 111.2(2) . . ?
C12 N2 H2 124.4 . . ?
C15 N2 H2 124.4 . . ?
C20 N3 C24 119.5(2) . . ?
C25 N4 H4 124.8 . . ?
C28 N4 C25 110.5(2) . . ?
C28 N4 H4 124.8 . . ?
C33 N5 C36 109.7(2) . . ?
C33 N5 H5 125.1 . . ?
C36 N5 H5 125.1 . . ?
C47 N6 H6 125.2 . . ?
C50 N6 C47 109.5(2) . . ?
C50 N6 H6 125.2 . . ?
C55 N7 C58 110.8(2) . . ?
C55 N7 H7 124.6 . . ?
C58 N7 H7 124.6 . . ?
C67 N8 C63 119.80(19) . . ?
C68 N9 C71 110.4(2) . . ?
C68 N9 H9 124.8 . . ?
C71 N9 H9 124.8 . . ?
C76 N10 C79 109.8(2) . . ?
C76 N10 H10 125.1 . . ?
C79 N10 H10 125.1 . . ?
C3 O1 C2 116.8(2) . . ?
C41 O3 C42 116.5(2) . . ?
C46 O5 C45 116.2(2) . . ?
C84 O7 C85 116.8(2) . . ?
H1SA C1S H1SB 107.8 . . ?
Cl1S C1S H1SA 109.0 . . ?
Cl1S C1S H1SB 109.0 . . ?
Cl2S C1S H1SA 109.0 . . ?
Cl2S C1S H1SB 109.0 . . ?
Cl2S C1S Cl1S 112.8(2) . . ?
H2SA C2S H2SB 106.6 . . ?
Cl3S C2S H2SA 106.6 . . ?
Cl3S C2S H2SB 106.6 . . ?
Cl3S C2S Cl4S 122.8(5) . . ?
Cl4S C2S H2SA 106.6 . . ?
Cl4S C2S H2SB 106.6 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
Cl3T C2T H2TA 109.8 . . ?
Cl3T C2T H2TB 109.8 . . ?
Cl3T C2T Cl4T 109.5(10) . . ?
H2TA C2T H2TB 108.2 . . ?
Cl4T C2T H2TA 109.8 . . ?
Cl4T C2T H2TB 109.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.494(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O1 1.458(3) . ?
C3 C4 1.441(4) . ?
C3 O1 1.329(3) . ?
C3 O2 1.227(3) . ?
C4 C5 1.390(4) . ?
C4 N1 1.369(3) . ?
C5 C6 1.408(4) . ?
C5 C8 1.504(4) . ?
C6 C7 1.392(4) . ?
C6 C10 1.504(4) . ?
C7 C12 1.464(4) . ?
C7 N1 1.355(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.545(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.387(4) . ?
C12 N2 1.364(3) . ?
C13 C14 1.412(4) . ?
C13 C16 1.533(5) . ?
C14 C15 1.403(4) . ?
C14 C18 1.528(4) . ?
C15 C20 1.468(4) . ?
C15 N2 1.368(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.492(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.518(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.395(3) . ?
C20 N3 1.346(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 C25 1.470(3) . ?
C24 N3 1.349(3) . ?
C25 C26 1.389(4) . ?
C25 N4 1.371(3) . ?
C26 C27 1.428(3) . ?
C26 C29 1.510(3) . ?
C27 C28 1.392(4) . ?
C27 C31 1.498(4) . ?
C28 C33 1.465(3) . ?
C28 N4 1.364(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.396(3) . ?
C33 N5 1.359(3) . ?
C34 C35 1.419(4) . ?
C34 C37 1.495(4) . ?
C35 C36 1.393(4) . ?
C35 C39 1.505(3) . ?
C36 C41 1.448(4) . ?
C36 N5 1.375(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.516(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.336(3) . ?
C41 O4 1.218(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.490(4) . ?
C42 O3 1.450(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.475(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 O5 1.459(3) . ?
C46 C47 1.446(3) . ?
C46 O5 1.339(3) . ?
C46 O6 1.220(3) . ?
C47 C48 1.397(4) . ?
C47 N6 1.381(3) . ?
C48 C49 1.414(4) . ?
C48 C51 1.507(4) . ?
C49 C50 1.392(4) . ?
C49 C53 1.500(4) . ?
C50 C55 1.464(3) . ?
C50 N6 1.358(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.510(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C54 1.504(7) . ?
C53 C54A 1.497(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.389(3) . ?
C55 N7 1.360(3) . ?
C56 C57 1.427(4) . ?
C56 C59 1.509(4) . ?
C57 C58 1.393(3) . ?
C57 C61 1.496(3) . ?
C58 C63 1.460(4) . ?
C58 N7 1.373(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.502(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.527(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.390(3) . ?
C63 N8 1.350(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(3) . ?
C67 C68 1.474(3) . ?
C67 N8 1.342(3) . ?
C68 C69 1.391(4) . ?
C68 N9 1.367(3) . ?
C69 C70 1.423(4) . ?
C69 C72 1.512(4) . ?
C70 C71 1.390(4) . ?
C70 C74 1.508(4) . ?
C71 C76 1.464(3) . ?
C71 N9 1.368(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.509(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.512(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.395(3) . ?
C76 N10 1.362(3) . ?
C77 C78 1.416(3) . ?
C77 C80 1.498(4) . ?
C78 C79 1.401(3) . ?
C78 C82 1.502(3) . ?
C79 C84 1.438(4) . ?
C79 N10 1.370(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.504(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.506(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O7 1.331(3) . ?
C84 O8 1.220(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.500(4) . ?
C85 O7 1.455(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.498(4) . ?
C87 C92 1.329(4) . ?
C87 Cl3 1.708(3) . ?
C88 C89 1.481(4) . ?
C88 O10 1.211(3) . ?
C89 C91 1.337(4) . ?
C89 Cl2 1.710(3) . ?
C90 C91 1.486(4) . ?
C90 C92 1.484(4) . ?
C90 O9 1.217(4) . ?
C91 Cl4 1.696(3) . ?
C92 Cl1 1.704(3) . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S Cl1S 1.738(4) . ?
C1S Cl2S 1.703(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S Cl3S 1.613(9) . ?
C2S Cl4S 1.709(9) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
Cl3T C2T 1.647(14) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T Cl4T 1.702(12) . ?
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 O8 0.88 1.97 2.840(3) 171.4 . yes
N5 H5 O6 0.88 2.02 2.897(3) 173.8 . yes
N6 H6 O4 0.88 1.96 2.831(3) 169.6 . yes
N10 H10 O2 0.88 1.97 2.840(3) 171.2 . 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 O1 C3 176.3(3) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
C3 C4 C5 C8 7.4(5) . . . . ?
C3 C4 N1 C7 178.6(2) . . . . ?
C4 C3 O1 C2 178.6(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C6 C10 176.7(3) . . . . ?
C4 C5 C8 C9 77.4(4) . . . . ?
C5 C4 N1 C7 0.2(3) . . . . ?
C5 C6 C7 C12 -176.0(3) . . . . ?
C5 C6 C7 N1 0.9(3) . . . . ?
C5 C6 C10 C11 -80.9(4) . . . . ?
C6 C5 C8 C9 -96.5(4) . . . . ?
C6 C7 C12 C13 94.5(4) . . . . ?
C6 C7 C12 N2 -77.6(4) . . . . ?
C6 C7 N1 C4 -0.7(3) . . . . ?
C7 C6 C10 C11 96.2(4) . . . . ?
C7 C12 C13 C14 -174.3(3) . . . . ?
C7 C12 C13 C16 1.1(5) . . . . ?
C7 C12 N2 C15 176.2(2) . . . . ?
C8 C5 C6 C7 174.2(3) . . . . ?
C8 C5 C6 C10 -8.3(5) . . . . ?
C10 C6 C7 C12 6.5(5) . . . . ?
C10 C6 C7 N1 -176.6(3) . . . . ?
C12 C7 N1 C4 176.4(2) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C12 C13 C14 C18 178.0(3) . . . . ?
C12 C13 C16 C17 109.7(4) . . . . ?
C13 C12 N2 C15 2.5(3) . . . . ?
C13 C14 C15 C20 176.7(3) . . . . ?
C13 C14 C15 N2 1.8(3) . . . . ?
C13 C14 C18 C19 103.4(4) . . . . ?
C14 C13 C16 C17 -75.8(5) . . . . ?
C14 C15 C20 C21 0.6(5) . . . . ?
C14 C15 C20 N3 -178.0(3) . . . . ?
C14 C15 N2 C12 -2.7(3) . . . . ?
C15 C14 C18 C19 -78.7(4) . . . . ?
C15 C20 C21 C22 -178.0(2) . . . . ?
C15 C20 N3 C24 178.0(2) . . . . ?
C16 C13 C14 C15 -175.5(3) . . . . ?
C16 C13 C14 C18 2.8(6) . . . . ?
C18 C14 C15 C20 -1.5(5) . . . . ?
C18 C14 C15 N2 -176.5(3) . . . . ?
C20 C15 N2 C12 -178.6(2) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C20 N3 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 175.5(2) . . . . ?
C22 C23 C24 N3 -1.4(4) . . . . ?
C23 C24 C25 C26 -7.1(4) . . . . ?
C23 C24 C25 N4 -178.4(2) . . . . ?
C23 C24 N3 C20 1.1(3) . . . . ?
C24 C25 C26 C27 -170.9(3) . . . . ?
C24 C25 C26 C29 8.5(4) . . . . ?
C24 C25 N4 C28 171.9(2) . . . . ?
C25 C24 N3 C20 -176.1(2) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C25 C26 C27 C31 179.9(2) . . . . ?
C25 C26 C29 C30 76.1(3) . . . . ?
C26 C25 N4 C28 -1.5(3) . . . . ?
C26 C27 C28 C33 175.8(2) . . . . ?
C26 C27 C28 N4 -0.7(3) . . . . ?
C26 C27 C31 C32 77.4(3) . . . . ?
C27 C26 C29 C30 -104.7(3) . . . . ?
C27 C28 C33 C34 -60.9(4) . . . . ?
C27 C28 C33 N5 119.9(3) . . . . ?
C27 C28 N4 C25 1.4(3) . . . . ?
C28 C27 C31 C32 -102.5(3) . . . . ?
C28 C33 C34 C35 -179.8(2) . . . . ?
C28 C33 C34 C37 -3.3(4) . . . . ?
C28 C33 N5 C36 179.7(2) . . . . ?
C29 C26 C27 C28 -179.6(2) . . . . ?
C29 C26 C27 C31 0.6(4) . . . . ?
C31 C27 C28 C33 -4.3(4) . . . . ?
C31 C27 C28 N4 179.2(2) . . . . ?
C33 C28 N4 C25 -175.5(2) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C33 C34 C35 C39 180.0(2) . . . . ?
C33 C34 C37 C38 -98.6(3) . . . . ?
C34 C33 N5 C36 0.3(3) . . . . ?
C34 C35 C36 C41 -179.5(3) . . . . ?
C34 C35 C36 N5 -0.3(3) . . . . ?
C34 C35 C39 C40 -101.2(3) . . . . ?
C35 C34 C37 C38 77.1(3) . . . . ?
C35 C36 C41 O3 1.2(4) . . . . ?
C35 C36 C41 O4 -177.5(3) . . . . ?
C35 C36 N5 C33 0.0(3) . . . . ?
C36 C35 C39 C40 78.2(3) . . . . ?
C36 C41 O3 C42 -179.1(2) . . . . ?
C37 C34 C35 C36 -175.9(2) . . . . ?
C37 C34 C35 C39 3.6(4) . . . . ?
C39 C35 C36 C41 1.1(5) . . . . ?
C39 C35 C36 N5 -179.8(2) . . . . ?
C41 C36 N5 C33 179.3(2) . . . . ?
C43 C42 O3 C41 179.4(3) . . . . ?
C44 C45 O5 C46 -81.2(3) . . . . ?
C46 C47 C48 C49 -178.9(3) . . . . ?
C46 C47 C48 C51 1.9(5) . . . . ?
C46 C47 N6 C50 178.8(2) . . . . ?
C47 C46 O5 C45 173.0(2) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C47 C48 C49 C53 -178.4(3) . . . . ?
C47 C48 C51 C52 -86.6(4) . . . . ?
C48 C47 N6 C50 -1.1(3) . . . . ?
C48 C49 C50 C55 -176.7(2) . . . . ?
C48 C49 C50 N6 -0.2(3) . . . . ?
C48 C49 C53 C54 -81.7(5) . . . . ?
C48 C49 C53 C54A 83.9(5) . . . . ?
C49 C48 C51 C52 94.4(3) . . . . ?
C49 C50 C55 C56 -80.4(4) . . . . ?
C49 C50 C55 N7 94.4(3) . . . . ?
C49 C50 N6 C47 0.8(3) . . . . ?
C50 C49 C53 C54 100.7(4) . . . . ?
C50 C49 C53 C54A -93.7(5) . . . . ?
C50 C55 C56 C57 175.6(2) . . . . ?
C50 C55 C56 C59 -3.3(4) . . . . ?
C50 C55 N7 C58 -175.6(2) . . . . ?
C51 C48 C49 C50 178.8(3) . . . . ?
C51 C48 C49 C53 0.8(5) . . . . ?
C53 C49 C50 C55 1.3(5) . . . . ?
C53 C49 C50 N6 177.8(3) . . . . ?
C55 C50 N6 C47 177.5(2) . . . . ?
C55 C56 C57 C58 -0.7(3) . . . . ?
C55 C56 C57 C61 -179.7(2) . . . . ?
C55 C56 C59 C60 -108.1(3) . . . . ?
C56 C55 N7 C58 0.3(3) . . . . ?
C56 C57 C58 C63 -177.7(3) . . . . ?
C56 C57 C58 N7 0.8(3) . . . . ?
C56 C57 C61 C62 -108.6(3) . . . . ?
C57 C56 C59 C60 73.3(4) . . . . ?
C57 C58 C63 C64 7.0(4) . . . . ?
C57 C58 C63 N8 -173.5(2) . . . . ?
C57 C58 N7 C55 -0.7(3) . . . . ?
C58 C57 C61 C62 72.6(3) . . . . ?
C58 C63 C64 C65 -179.7(2) . . . . ?
C58 C63 N8 C67 178.6(2) . . . . ?
C59 C56 C57 C58 178.2(2) . . . . ?
C59 C56 C57 C61 -0.9(4) . . . . ?
C61 C57 C58 C63 1.3(4) . . . . ?
C61 C57 C58 N7 179.9(2) . . . . ?
C63 C58 N7 C55 178.1(2) . . . . ?
C63 C64 C65 C66 0.4(4) . . . . ?
C64 C63 N8 C67 -1.8(3) . . . . ?
C64 C65 C66 C67 -0.6(4) . . . . ?
C65 C66 C67 C68 -179.4(2) . . . . ?
C65 C66 C67 N8 -0.4(4) . . . . ?
C66 C67 C68 C69 -27.7(4) . . . . ?
C66 C67 C68 N9 160.1(2) . . . . ?
C66 C67 N8 C63 1.6(3) . . . . ?
C67 C68 C69 C70 -173.5(3) . . . . ?
C67 C68 C69 C72 2.1(5) . . . . ?
C67 C68 N9 C71 175.0(2) . . . . ?
C68 C67 N8 C63 -179.3(2) . . . . ?
C68 C69 C70 C71 0.3(3) . . . . ?
C68 C69 C70 C74 -176.3(2) . . . . ?
C68 C69 C72 C73 96.6(3) . . . . ?
C69 C68 N9 C71 0.8(3) . . . . ?
C69 C70 C71 C76 177.3(3) . . . . ?
C69 C70 C71 N9 0.2(3) . . . . ?
C69 C70 C74 C75 91.6(3) . . . . ?
C70 C69 C72 C73 -88.7(3) . . . . ?
C70 C71 C76 C77 121.5(3) . . . . ?
C70 C71 C76 N10 -60.6(4) . . . . ?
C70 C71 N9 C68 -0.7(3) . . . . ?
C71 C70 C74 C75 -84.4(3) . . . . ?
C71 C76 C77 C78 178.3(2) . . . . ?
C71 C76 C77 C80 -2.3(5) . . . . ?
C71 C76 N10 C79 -178.2(2) . . . . ?
C72 C69 C70 C71 -175.3(2) . . . . ?
C72 C69 C70 C74 8.1(4) . . . . ?
C74 C70 C71 C76 -6.0(4) . . . . ?
C74 C70 C71 N9 176.8(2) . . . . ?
C76 C71 N9 C68 -178.2(2) . . . . ?
C76 C77 C78 C79 -0.4(3) . . . . ?
C76 C77 C78 C82 177.9(2) . . . . ?
C76 C77 C80 C81 -87.2(4) . . . . ?
C77 C76 N10 C79 0.1(3) . . . . ?
C77 C78 C79 C84 -177.2(3) . . . . ?
C77 C78 C79 N10 0.4(3) . . . . ?
C77 C78 C82 C83 -95.4(3) . . . . ?
C78 C77 C80 C81 92.1(4) . . . . ?
C78 C79 C84 O7 -1.3(4) . . . . ?
C78 C79 C84 O8 179.0(3) . . . . ?
C78 C79 N10 C76 -0.3(3) . . . . ?
C79 C78 C82 C83 82.4(4) . . . . ?
C79 C84 O7 C85 176.5(2) . . . . ?
C80 C77 C78 C79 -179.8(3) . . . . ?
C80 C77 C78 C82 -1.5(4) . . . . ?
C82 C78 C79 C84 4.6(5) . . . . ?
C82 C78 C79 N10 -177.8(2) . . . . ?
C84 C79 N10 C76 177.8(2) . . . . ?
C86 C85 O7 C84 -175.8(3) . . . . ?
C87 C88 C89 C91 4.9(4) . . . . ?
C87 C88 C89 Cl2 -176.5(2) . . . . ?
C88 C87 C92 C90 -3.3(4) . . . . ?
C88 C87 C92 Cl1 178.1(2) . . . . ?
C88 C89 C91 C90 -3.5(4) . . . . ?
C88 C89 C91 Cl4 177.0(2) . . . . ?
C91 C90 C92 C87 4.8(4) . . . . ?
C91 C90 C92 Cl1 -176.5(2) . . . . ?
C92 C87 C88 C89 -1.4(4) . . . . ?
C92 C87 C88 O10 179.4(3) . . . . ?
C92 C90 C91 C89 -1.2(4) . . . . ?
C92 C90 C91 Cl4 178.3(2) . . . . ?
Cl2 C89 C91 C90 178.0(2) . . . . ?
Cl2 C89 C91 Cl4 -1.5(4) . . . . ?
Cl3 C87 C88 C89 -179.5(2) . . . . ?
Cl3 C87 C88 O10 1.3(4) . . . . ?
Cl3 C87 C92 C90 174.6(2) . . . . ?
Cl3 C87 C92 Cl1 -4.0(4) . . . . ?
N1 C4 C5 C6 0.4(3) . . . . ?
N1 C4 C5 C8 -174.5(3) . . . . ?
N1 C7 C12 C13 -81.9(4) . . . . ?
N1 C7 C12 N2 105.9(3) . . . . ?
N2 C12 C13 C14 -1.3(3) . . . . ?
N2 C12 C13 C16 174.2(3) . . . . ?
N2 C15 C20 C21 175.1(2) . . . . ?
N2 C15 C20 N3 -3.5(3) . . . . ?
N3 C20 C21 C22 0.5(4) . . . . ?
N3 C24 C25 C26 170.0(3) . . . . ?
N3 C24 C25 N4 -1.3(3) . . . . ?
N4 C25 C26 C27 1.0(3) . . . . ?
N4 C25 C26 C29 -179.6(2) . . . . ?
N4 C28 C33 C34 115.2(3) . . . . ?
N4 C28 C33 N5 -64.0(3) . . . . ?
N5 C33 C34 C35 -0.5(3) . . . . ?
N5 C33 C34 C37 176.0(2) . . . . ?
N5 C36 C41 O3 -177.9(2) . . . . ?
N5 C36 C41 O4 3.4(4) . . . . ?
N6 C47 C48 C49 0.9(3) . . . . ?
N6 C47 C48 C51 -178.3(3) . . . . ?
N6 C50 C55 C56 103.6(3) . . . . ?
N6 C50 C55 N7 -81.6(3) . . . . ?
N7 C55 C56 C57 0.2(3) . . . . ?
N7 C55 C56 C59 -178.6(2) . . . . ?
N7 C58 C63 C64 -171.4(2) . . . . ?
N7 C58 C63 N8 8.1(3) . . . . ?
N8 C63 C64 C65 0.9(4) . . . . ?
N8 C67 C68 C69 153.3(3) . . . . ?
N8 C67 C68 N9 -19.0(3) . . . . ?
N9 C68 C69 C70 -0.6(3) . . . . ?
N9 C68 C69 C72 174.9(2) . . . . ?
N9 C71 C76 C77 -61.7(4) . . . . ?
N9 C71 C76 N10 116.2(3) . . . . ?
N10 C76 C77 C78 0.2(3) . . . . ?
N10 C76 C77 C80 179.6(3) . . . . ?
N10 C79 C84 O7 -178.8(2) . . . . ?
N10 C79 C84 O8 1.5(4) . . . . ?
O1 C3 C4 C5 -0.9(5) . . . . ?
O1 C3 C4 N1 -178.8(2) . . . . ?
O2 C3 C4 C5 179.6(3) . . . . ?
O2 C3 C4 N1 1.7(4) . . . . ?
O2 C3 O1 C2 -1.9(4) . . . . ?
O4 C41 O3 C42 -0.3(4) . . . . ?
O5 C46 C47 C48 3.3(4) . . . . ?
O5 C46 C47 N6 -176.5(2) . . . . ?
O6 C46 C47 C48 -175.3(3) . . . . ?
O6 C46 C47 N6 4.9(4) . . . . ?
O6 C46 O5 C45 -8.4(4) . . . . ?
O8 C84 O7 C85 -3.8(4) . . . . ?
O9 C90 C91 C89 179.8(3) . . . . ?
O9 C90 C91 Cl4 -0.6(4) . . . . ?
O9 C90 C92 C87 -176.3(3) . . . . ?
O9 C90 C92 Cl1 2.4(4) . . . . ?
O10 C88 C89 C91 -175.9(3) . . . . ?
O10 C88 C89 Cl2 2.7(4) . . . . ?
