#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:45:12 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572625.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_1572625
loop_
_publ_author_name
'Xu, Chengkai'
'Tran, Quy Gia'
'Liu, Dexin'
'Zhai, Canjia'
'Wojtas, Lukasz'
'Liu, Wenqi'
_publ_section_title
;
 Charge-assisted hydrogen bonding in a bicyclic amide cage: an effective
 approach to anion recognition and catalysis in water.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              16040
_journal_page_last               16049
_journal_paper_doi               10.1039/d4sc05236f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C51 H57 N9, 1.012(C H2 Cl2), 1.627(C H4 O), 1.403(H2 O1), 0.404(O)'
_chemical_formula_sum            'C53.64 H68.34 Cl2.02 N9 O3.43'
_chemical_formula_weight         965.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-21 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.0400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9701(3)
_cell_length_b                   24.0962(6)
_cell_length_c                   15.7004(4)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      78.97
_cell_measurement_theta_min      4.83
_cell_volume                     5088.6(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON II CPAD area detector'
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Single Source'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            120441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.542
_diffrn_reflns_theta_min         3.402
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0891 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8921.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10976
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0673P)²+3.1350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10227
_reflns_number_total             10976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05236f2.cif
_cod_data_source_block           2094
_cod_depositor_comments
'Adding full bibliography for 1572625--1572628.cif.'
_cod_database_code               1572625
_shelx_shelxl_version_number     2019/1
_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   0.897
_shelx_estimated_absorpt_t_min   0.694
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O93-H93B = O93-H93A
 0.87 with sigma of 0.02
 O91-H91B = O91-H91A
 0.87 with sigma of 0.02
 Cl75-C74 = Cl76-C74
 1.75 with sigma of 0.02
 O81-C82 = O83-C84 = O85-C86
 1.4 with sigma of 0.01
 H93B-H93A
 1.39 with sigma of 0.04
 H91B-H91A
 1.39 with sigma of 0.04
 Cl76-Cl75
 2.9 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl76 \\sim C74 \\sim Cl75: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O81 \\sim C82 \\sim O83 \\sim C84 \\sim O94: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C74, Cl76, Cl75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O83)+Sof(H83)+Sof(C84)+Sof(H84A)+Sof(H84B)+Sof(H84C)]+1*[Sof(O94)]+1*
 [Sof(O81)+Sof(H81)+Sof(C82)+Sof(H82A)+Sof(H82B)+Sof(H82C)]=1 with esd of 0
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(Cl72)=Sof(Cl73)=FVAR(1)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(Cl75)=Sof(Cl76)=FVAR(2)
 Sof(O85)=Sof(H85)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(3)
 Sof(O91)=Sof(H91A)=Sof(H91B)=FVAR(4)
 Sof(O93)=Sof(H93A)=Sof(H93B)=FVAR(5)
 Sof(O81)=Sof(H81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(6)
 Sof(O83)=Sof(H83)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,
 H39B), C41(H41A,H41B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,H55B),
 C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C71(H71A,H71B), C74(H74A,H74B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C16(H16),
 C17(H17), C18(H18), C22(H22), C24(H24), C26(H26), C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C82(H82A,H82B,H82C), C84(H84A,
 H84B,H84C), C86(H86A,H86B,H86C)
6.d Idealised tetrahedral OH refined as rotating group:
 O81(H81), O83(H83), O85(H85)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.26175(11) 0.73289(6) 0.40131(10) 0.0340(3) Uani 1 1 d . . . . .
C1 C 0.35418(13) 0.71909(7) 0.41713(11) 0.0329(3) Uani 1 1 d . . . . .
H1 H 0.381207 0.736124 0.379026 0.039 Uiso 1 1 calc R U . . .
C3 C 0.41313(12) 0.68154(6) 0.48551(11) 0.0288(3) Uani 1 1 d . . . . .
C4 C 0.37527(11) 0.65861(6) 0.54520(10) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.413371 0.632636 0.592871 0.033 Uiso 1 1 calc R U . . .
C5 C 0.28153(11) 0.67438(6) 0.53365(10) 0.0271(3) Uani 1 1 d . . . . .
C6 C 0.22736(12) 0.71065(7) 0.45903(11) 0.0303(3) Uani 1 1 d . . . . .
H6 H 0.161774 0.720065 0.448771 0.036 Uiso 1 1 calc R U . . .
C7 C 0.51153(12) 0.66824(6) 0.49088(11) 0.0293(3) Uani 1 1 d . . . . .
H7 H 0.539394 0.693030 0.461999 0.035 Uiso 1 1 calc R U . . .
C8 C 0.24181(11) 0.65631(6) 0.60046(10) 0.0263(3) Uani 1 1 d . . . . .
H8 H 0.277376 0.629807 0.648181 0.032 Uiso 1 1 calc R U . . .
N11 N 0.47696(10) 0.32889(5) 0.74367(10) 0.0310(3) Uani 1 1 d . . . . .
C12 C 0.55340(11) 0.35391(6) 0.73712(11) 0.0276(3) Uani 1 1 d . . . . .
H12 H 0.603839 0.331190 0.734197 0.033 Uiso 1 1 calc R U . . .
C13 C 0.56366(10) 0.41135(6) 0.73430(10) 0.0237(3) Uani 1 1 d . . . . .
C14 C 0.49281(10) 0.44467(6) 0.74464(9) 0.0233(3) Uani 1 1 d . . . . .
H14 H 0.498328 0.483959 0.745155 0.028 Uiso 1 1 calc R U . . .
C15 C 0.41419(10) 0.41966(6) 0.75417(10) 0.0234(3) Uani 1 1 d . . . . .
C16 C 0.40839(11) 0.36173(6) 0.75009(11) 0.0274(3) Uani 1 1 d . . . . .
H16 H 0.352086 0.344674 0.752007 0.033 Uiso 1 1 calc R U . . .
C17 C 0.64481(10) 0.43666(6) 0.71896(10) 0.0237(3) Uani 1 1 d . . . . .
H17 H 0.650956 0.475911 0.719514 0.028 Uiso 1 1 calc R U . . .
C18 C 0.34120(10) 0.45347(6) 0.77083(10) 0.0234(3) Uani 1 1 d . . . . .
H18 H 0.347294 0.492748 0.773371 0.028 Uiso 1 1 calc R U . . .
N21 N 0.82181(11) 0.69702(6) 1.13506(10) 0.0351(3) Uani 1 1 d . . . . .
C22 C 0.84814(12) 0.67245(7) 1.07324(11) 0.0317(3) Uani 1 1 d . . . . .
H22 H 0.916223 0.673612 1.085751 0.038 Uiso 1 1 calc R U . . .
C23 C 0.78157(11) 0.64507(6) 0.99106(10) 0.0262(3) Uani 1 1 d . . . . .
C24 C 0.68306(11) 0.64111(6) 0.97562(10) 0.0269(3) Uani 1 1 d . . . . .
H24 H 0.636023 0.621464 0.922329 0.032 Uiso 1 1 calc R U . . .
C25 C 0.65414(12) 0.66650(6) 1.03976(11) 0.0282(3) Uani 1 1 d . . . . .
C26 C 0.72606(13) 0.69454(7) 1.11619(11) 0.0318(3) Uani 1 1 d . . . . .
H26 H 0.705657 0.713261 1.157946 0.038 Uiso 1 1 calc R U . . .
C27 C 0.81367(11) 0.62390(6) 0.92056(10) 0.0261(3) Uani 1 1 d . . . . .
H27 H 0.768092 0.603730 0.867150 0.031 Uiso 1 1 calc R U . . .
C28 C 0.55263(12) 0.66498(6) 1.03250(10) 0.0282(3) Uani 1 1 d . . . . .
H28 H 0.533099 0.693288 1.062972 0.034 Uiso 1 1 calc R U . . .
C31 C 0.93173(11) 0.61230(7) 0.85848(11) 0.0297(3) Uani 1 1 d . . . . .
H31A H 0.988853 0.586922 0.890421 0.036 Uiso 1 1 calc R U . . .
H31B H 0.956303 0.644644 0.836078 0.036 Uiso 1 1 calc R U . . .
N32 N 0.90134(9) 0.63234(6) 0.93051(9) 0.0280(3) Uani 1 1 d . . . . .
C33 C 0.78357(11) 0.43367(6) 0.68540(10) 0.0251(3) Uani 1 1 d . . . . .
H33A H 0.774786 0.421413 0.622005 0.030 Uiso 1 1 calc R U . . .
H33B H 0.849100 0.419821 0.732140 0.030 Uiso 1 1 calc R U . . .
N34 N 0.70666(9) 0.40660(5) 0.70500(9) 0.0257(3) Uani 1 1 d . . . . .
C35 C 0.65560(12) 0.61758(7) 0.52422(11) 0.0291(3) Uani 1 1 d . . . . .
H35A H 0.684611 0.654114 0.521691 0.035 Uiso 1 1 calc R U . . .
H35B H 0.642576 0.597236 0.465133 0.035 Uiso 1 1 calc R U . . .
N36 N 0.56078(10) 0.62567(5) 0.53180(9) 0.0293(3) Uani 1 1 d . . . . .
C37 C 0.90931(11) 0.49136(7) 0.86082(10) 0.0283(3) Uani 1 1 d . . . . .
H37A H 0.870020 0.458593 0.862087 0.034 Uiso 1 1 calc R U . . .
H37B H 0.920294 0.514643 0.916517 0.034 Uiso 1 1 calc R U . . .
C38 C 1.01010(12) 0.47170(7) 0.86938(11) 0.0322(3) Uani 1 1 d . . . . .
H38A H 0.999982 0.448277 0.814854 0.048 Uiso 1 1 calc R U . . .
H38B H 1.044241 0.450286 0.927944 0.048 Uiso 1 1 calc R U . . .
H38C H 1.050636 0.503943 0.870805 0.048 Uiso 1 1 calc R U . . .
C39 C 0.65611(11) 0.49637(6) 0.51709(10) 0.0260(3) Uani 1 1 d . . . . .
H39A H 0.595009 0.518577 0.482914 0.031 Uiso 1 1 calc R U . . .
H39B H 0.636657 0.460417 0.534520 0.031 Uiso 1 1 calc R U . . .
C40 C 0.70617(12) 0.48597(7) 0.45158(10) 0.0287(3) Uani 1 1 d . . . . .
H40A H 0.659378 0.467091 0.393914 0.043 Uiso 1 1 calc R U . . .
H40B H 0.765144 0.462676 0.484378 0.043 Uiso 1 1 calc R U . . .
H40C H 0.725932 0.521501 0.434639 0.043 Uiso 1 1 calc R U . . .
C41 C 0.79538(13) 0.67616(7) 0.69437(12) 0.0324(3) Uani 1 1 d . . . . .
H41A H 0.814941 0.688518 0.760315 0.039 Uiso 1 1 calc R U . . .
H41B H 0.727636 0.690419 0.654652 0.039 Uiso 1 1 calc R U . . .
C42 C 0.86766(15) 0.70123(8) 0.65924(14) 0.0420(4) Uani 1 1 d . . . . .
H42A H 0.848953 0.689032 0.594062 0.063 Uiso 1 1 calc R U . . .
H42B H 0.935457 0.688808 0.700254 0.063 Uiso 1 1 calc R U . . .
H42C H 0.864647 0.741813 0.661023 0.063 Uiso 1 1 calc R U . . .
C43 C 0.85566(10) 0.58245(6) 0.77161(10) 0.0254(3) Uani 1 1 d . . . . .
C44 C 0.84952(10) 0.52442(6) 0.77116(10) 0.0242(3) Uani 1 1 d . . . . .
C45 C 0.78700(10) 0.49664(6) 0.68745(10) 0.0233(3) Uani 1 1 d . . . . .
C46 C 0.72532(10) 0.52692(6) 0.60665(10) 0.0234(3) Uani 1 1 d . . . . .
C47 C 0.72820(11) 0.58503(6) 0.60904(10) 0.0249(3) Uani 1 1 d . . . . .
C48 C 0.79320(11) 0.61315(6) 0.69140(11) 0.0260(3) Uani 1 1 d . . . . .
C51 C 0.39473(11) 0.62981(7) 0.99528(11) 0.0289(3) Uani 1 1 d . . . . .
H51A H 0.379505 0.668602 1.005092 0.035 Uiso 1 1 calc R U . . .
H51B H 0.400302 0.607553 1.050395 0.035 Uiso 1 1 calc R U . . .
N52 N 0.49073(10) 0.62785(5) 0.98773(9) 0.0290(3) Uani 1 1 d . . . . .
C53 C 0.12336(11) 0.65955(6) 0.66314(11) 0.0272(3) Uani 1 1 d . . . . .
H53A H 0.057665 0.641852 0.627259 0.033 Uiso 1 1 calc R U . . .
H53B H 0.112005 0.693920 0.691538 0.033 Uiso 1 1 calc R U . . .
N54 N 0.16072(9) 0.67595(5) 0.59450(9) 0.0274(3) Uani 1 1 d . . . . .
C55 C 0.20213(10) 0.46599(6) 0.80232(10) 0.0241(3) Uani 1 1 d . . . . .
H55A H 0.202712 0.452758 0.862261 0.029 Uiso 1 1 calc R U . . .
H55B H 0.134168 0.459930 0.751523 0.029 Uiso 1 1 calc R U . . .
N56 N 0.27048(9) 0.43087(5) 0.78179(8) 0.0249(3) Uani 1 1 d . . . . .
C57 C 0.27831(13) 0.70465(7) 0.83975(12) 0.0367(4) Uani 1 1 d . . . . .
H57A H 0.262447 0.720656 0.776648 0.044 Uiso 1 1 calc R U . . .
H57B H 0.349919 0.710901 0.880713 0.044 Uiso 1 1 calc R U . . .
C58 C 0.21720(16) 0.73469(8) 0.88257(15) 0.0503(5) Uani 1 1 d . . . . .
H58A H 0.146203 0.730250 0.840607 0.076 Uiso 1 1 calc R U . . .
H58B H 0.234199 0.774241 0.889621 0.076 Uiso 1 1 calc R U . . .
H58C H 0.232169 0.718783 0.944826 0.076 Uiso 1 1 calc R U . . .
C59 C 0.09702(11) 0.53933(6) 0.63849(10) 0.0253(3) Uani 1 1 d . . . . .
H59A H 0.121523 0.502580 0.629946 0.030 Uiso 1 1 calc R U . . .
H59B H 0.095105 0.563902 0.587175 0.030 Uiso 1 1 calc R U . . .
C60 C -0.00885(11) 0.53282(7) 0.62924(11) 0.0306(3) Uani 1 1 d . . . . .
H60A H -0.052305 0.518122 0.566311 0.046 Uiso 1 1 calc R U . . .
H60B H -0.033723 0.569046 0.637555 0.046 Uiso 1 1 calc R U . . .
H60C H -0.008116 0.507134 0.677932 0.046 Uiso 1 1 calc R U . . .
C61 C 0.34958(11) 0.51139(6) 0.98068(10) 0.0264(3) Uani 1 1 d . . . . .
H61A H 0.418241 0.525352 1.016969 0.032 Uiso 1 1 calc R U . . .
H61B H 0.353534 0.473874 0.956839 0.032 Uiso 1 1 calc R U . . .
C62 C 0.29829(12) 0.50765(7) 1.04664(11) 0.0300(3) Uani 1 1 d . . . . .
H62A H 0.231953 0.491434 1.012008 0.045 Uiso 1 1 calc R U . . .
H62B H 0.292280 0.544908 1.068618 0.045 Uiso 1 1 calc R U . . .
H62C H 0.337971 0.484226 1.101308 0.045 Uiso 1 1 calc R U . . .
C63 C 0.31192(11) 0.60700(6) 0.90553(10) 0.0250(3) Uani 1 1 d . . . . .
C64 C 0.25811(11) 0.64273(6) 0.82943(11) 0.0267(3) Uani 1 1 d . . . . .
C65 C 0.18560(11) 0.62073(6) 0.74408(10) 0.0251(3) Uani 1 1 d . . . . .
C66 C 0.16957(10) 0.56326(6) 0.73347(10) 0.0233(3) Uani 1 1 d . . . . .
C67 C 0.22149(10) 0.52803(6) 0.81133(10) 0.0228(3) Uani 1 1 d . . . . .
C68 C 0.29336(10) 0.54975(6) 0.89716(10) 0.0238(3) Uani 1 1 d . . . . .
C71 C 0.4266(2) 0.84182(10) 0.8715(2) 0.0571(7) Uani 0.8710(18) 1 d . . P . .
H71A H 0.372194 0.834725 0.807691 0.069 Uiso 0.8710(18) 1 calc R U P . .
H71B H 0.454202 0.805464 0.900479 0.069 Uiso 0.8710(18) 1 calc R U P . .
Cl72 Cl 0.51966(4) 0.88007(2) 0.85975(4) 0.04697(17) Uani 0.8710(18) 1 d . . P .
.
Cl73 Cl 0.37768(4) 0.87451(2) 0.93994(3) 0.04477(16) Uani 0.8710(18) 1 d . . P .
.
C74 C 0.6138(15) 0.8488(6) 0.5976(10) 0.062(5) Uani 0.141(2) 1 d D U P A 2
H74A H 0.641817 0.874080 0.652854 0.074 Uiso 0.141(2) 1 calc R U P A 2
H74B H 0.543965 0.860090 0.558601 0.074 Uiso 0.141(2) 1 calc R U P A 2
Cl75 Cl 0.6804(4) 0.8586(4) 0.5297(4) 0.100(3) Uani 0.141(2) 1 d D U P A 2
Cl76 Cl 0.6141(5) 0.7829(3) 0.6381(7) 0.121(3) Uani 0.141(2) 1 d D U P A 2
O81 O 0.4597(2) 0.72450(13) 0.7634(2) 0.0393(7) Uani 0.449(3) 1 d D U P B 1
H81 H 0.411773 0.744799 0.728979 0.059 Uiso 0.449(3) 1 calc R U P B 1
C82 C 0.5422(3) 0.73481(16) 0.7431(3) 0.0311(8) Uani 0.449(3) 1 d D U P B 1
H82A H 0.520744 0.731955 0.674620 0.047 Uiso 0.449(3) 1 calc R U P B 1
H82B H 0.594489 0.707399 0.776042 0.047 Uiso 0.449(3) 1 calc R U P B 1
H82C H 0.568196 0.772171 0.764680 0.047 Uiso 0.449(3) 1 calc R U P B 1
O83 O 0.6094(2) 0.69792(14) 0.7722(2) 0.0420(8) Uani 0.431(3) 1 d D U P C 2
H83 H 0.657232 0.720311 0.794172 0.063 Uiso 0.431(3) 1 calc R U P C 2
C84 C 0.5208(6) 0.7248(4) 0.7650(7) 0.086(3) Uiso 0.431(3) 1 d D U P C 2
H84A H 0.463525 0.711382 0.708428 0.128 Uiso 0.431(3) 1 calc R U P C 2
H84B H 0.527299 0.765017 0.760196 0.128 Uiso 0.431(3) 1 calc R U P C 2
H84C H 0.511199 0.716366 0.821458 0.128 Uiso 0.431(3) 1 calc R U P C 2
O85 O 0.56897(14) 0.79404(8) 0.53709(14) 0.0477(6) Uani 0.747(5) 1 d D . P D 1
H85 H 0.519923 0.814483 0.505931 0.071 Uiso 0.747(5) 1 calc R U P D 1
C86 C 0.6447(2) 0.82567(15) 0.6032(3) 0.0683(12) Uani 0.747(5) 1 d D . P D 1
H86A H 0.616475 0.853957 0.629067 0.102 Uiso 0.747(5) 1 calc R U P D 1
H86B H 0.681824 0.843778 0.572687 0.102 Uiso 0.747(5) 1 calc R U P D 1
H86C H 0.689659 0.801700 0.654543 0.102 Uiso 0.747(5) 1 calc R U P D 1
O91 O 0.4513(2) 0.6115(3) 0.78561(19) 0.0382(14) Uani 0.480(10) 1 d D . P E 1
H91A H 0.458(4) 0.602(2) 0.841(2) 0.057 Uiso 0.480(10) 1 d D U P E 1
H91B H 0.453(4) 0.6479(9) 0.783(3) 0.057 Uiso 0.480(10) 1 d D U P E 1
O92 O 0.4428(4) 0.5778(4) 0.7842(4) 0.043(2) Uani 0.284(11) 1 d . . . F 2
O93 O 0.58355(13) 0.57972(10) 0.72319(12) 0.0630(7) Uani 0.923(6) 1 d D . P . .
H93A H 0.536(2) 0.5880(15) 0.736(2) 0.095 Uiso 0.923(6) 1 d D U P . .
H93B H 0.576(3) 0.5865(15) 0.6689(16) 0.095 Uiso 0.923(6) 1 d D U P . .
O94 O 0.6043(10) 0.7375(9) 0.7195(12) 0.078(6) Uani 0.120(3) 1 d . U P G 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
C6 N1 C1 116.76(14) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C3 124.20(15) . . ?
C3 C1 H1 117.9 . . ?
C1 C3 C4 117.90(15) . . ?
C1 C3 C7 117.85(14) . . ?
C4 C3 C7 124.24(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.14(14) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 117.48(14) . . ?
C4 C5 C8 121.68(14) . . ?
C6 C5 C8 120.75(14) . . ?
N1 C6 C5 124.35(15) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C3 C7 H7 118.3 . . ?
N36 C7 C3 123.50(15) . . ?
N36 C7 H7 118.3 . . ?
C5 C8 H8 119.7 . . ?
N54 C8 C5 120.50(14) . . ?
N54 C8 H8 119.7 . . ?
C16 N11 C12 116.82(13) . . ?
N11 C12 H12 118.0 . . ?
N11 C12 C13 124.04(14) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 117.84(13) . . ?
C12 C13 C17 121.80(13) . . ?
C14 C13 C17 120.34(13) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.12(13) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 117.85(13) . . ?
C14 C15 C18 120.56(13) . . ?
C16 C15 C18 121.57(13) . . ?
N11 C16 C15 124.13(14) . . ?
N11 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C13 C17 H17 119.7 . . ?
N34 C17 C13 120.65(14) . . ?
N34 C17 H17 119.7 . . ?
C15 C18 H18 119.5 . . ?
N56 C18 C15 120.96(13) . . ?
N56 C18 H18 119.5 . . ?
C26 N21 C22 116.79(14) . . ?
N21 C22 H22 118.0 . . ?
N21 C22 C23 124.08(15) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C27 121.24(14) . . ?
C24 C23 C22 117.67(14) . . ?
C24 C23 C27 121.00(14) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.98(14) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C28 124.59(14) . . ?
C26 C25 C24 117.90(15) . . ?
C26 C25 C28 117.51(14) . . ?
N21 C26 C25 124.45(15) . . ?
N21 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C23 C27 H27 119.6 . . ?
N32 C27 C23 120.77(14) . . ?
N32 C27 H27 119.6 . . ?
C25 C28 H28 118.6 . . ?
N52 C28 C25 122.87(15) . . ?
N52 C28 H28 118.6 . . ?
H31A C31 H31B 107.0 . . ?
N32 C31 H31A 107.6 . . ?
N32 C31 H31B 107.6 . . ?
N32 C31 C43 118.79(12) . . ?
C43 C31 H31A 107.6 . . ?
C43 C31 H31B 107.6 . . ?
C27 N32 C31 120.29(13) . . ?
H33A C33 H33B 107.2 . . ?
N34 C33 H33A 107.9 . . ?
N34 C33 H33B 107.9 . . ?
N34 C33 C45 117.50(12) . . ?
C45 C33 H33A 107.9 . . ?
C45 C33 H33B 107.9 . . ?
C17 N34 C33 118.79(13) . . ?
H35A C35 H35B 108.2 . . ?
N36 C35 H35A 109.7 . . ?
N36 C35 H35B 109.7 . . ?
N36 C35 C47 109.78(12) . . ?
C47 C35 H35A 109.7 . . ?
C47 C35 H35B 109.7 . . ?
C7 N36 C35 115.48(13) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C44 C37 H37A 108.8 . . ?
C44 C37 H37B 108.8 . . ?
C44 C37 C38 113.62(12) . . ?
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 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C46 C39 H39A 109.4 . . ?
C46 C39 H39B 109.4 . . ?
C46 C39 C40 111.32(12) . . ?
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 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C48 C41 H41A 109.0 . . ?
C48 C41 H41B 109.0 . . ?
C48 C41 C42 112.99(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C31 119.89(14) . . ?
C44 C43 C48 120.31(13) . . ?
C48 C43 C31 119.79(14) . . ?
C43 C44 C37 120.50(13) . . ?
C43 C44 C45 119.72(13) . . ?
C45 C44 C37 119.78(14) . . ?
C44 C45 C33 119.92(13) . . ?
C46 C45 C33 119.88(13) . . ?
C46 C45 C44 120.16(13) . . ?
C45 C46 C39 119.69(13) . . ?
C47 C46 C39 120.60(13) . . ?
C47 C46 C45 119.71(13) . . ?
C46 C47 C35 119.45(13) . . ?
C46 C47 C48 120.50(14) . . ?
C48 C47 C35 119.92(13) . . ?
C43 C48 C41 120.13(13) . . ?
C47 C48 C41 120.48(14) . . ?
C47 C48 C43 119.39(14) . . ?
H51A C51 H51B 108.2 . . ?
N52 C51 H51A 109.7 . . ?
N52 C51 H51B 109.7 . . ?
N52 C51 C63 109.75(12) . . ?
C63 C51 H51A 109.7 . . ?
C63 C51 H51B 109.7 . . ?
C28 N52 C51 115.58(13) . . ?
H53A C53 H53B 107.0 . . ?
N54 C53 H53A 107.5 . . ?
N54 C53 H53B 107.5 . . ?
N54 C53 C65 119.13(12) . . ?
C65 C53 H53A 107.5 . . ?
C65 C53 H53B 107.5 . . ?
C8 N54 C53 120.39(13) . . ?
H55A C55 H55B 107.2 . . ?
N56 C55 H55A 107.9 . . ?
N56 C55 H55B 107.9 . . ?
N56 C55 C67 117.73(12) . . ?
C67 C55 H55A 107.9 . . ?
C67 C55 H55B 107.9 . . ?
C18 N56 C55 119.09(13) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C64 C57 H57A 109.1 . . ?
C64 C57 H57B 109.1 . . ?
C64 C57 C58 112.44(16) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C66 C59 H59A 108.9 . . ?
C66 C59 H59B 108.9 . . ?
C66 C59 C60 113.26(12) . . ?
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 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C68 C61 H61A 109.3 . . ?
C68 C61 H61B 109.3 . . ?
C68 C61 C62 111.41(12) . . ?
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 C51 119.92(14) . . ?
C68 C63 C51 119.49(13) . . ?
C68 C63 C64 120.49(13) . . ?
C63 C64 C57 119.94(14) . . ?
C63 C64 C65 119.60(14) . . ?
C65 C64 C57 120.46(13) . . ?
C64 C65 C53 119.80(13) . . ?
C66 C65 C53 119.82(13) . . ?
C66 C65 C64 120.37(13) . . ?
C65 C66 C59 120.12(13) . . ?
C65 C66 C67 119.42(13) . . ?
C67 C66 C59 120.45(13) . . ?
C66 C67 C55 120.17(13) . . ?
C68 C67 C55 119.40(13) . . ?
C68 C67 C66 120.41(13) . . ?
C63 C68 C61 120.36(13) . . ?
C63 C68 C67 119.56(13) . . ?
C67 C68 C61 120.08(13) . . ?
H71A C71 H71B 107.7 . . ?
Cl72 C71 H71A 108.9 . . ?
Cl72 C71 H71B 108.9 . . ?
Cl73 C71 H71A 108.9 . . ?
Cl73 C71 H71B 108.9 . . ?
Cl73 C71 Cl72 113.55(13) . . ?
H74A C74 H74B 107.4 . . ?
Cl75 C74 H74A 108.3 . . ?
Cl75 C74 H74B 108.3 . . ?
Cl76 C74 H74A 108.3 . . ?
Cl76 C74 H74B 108.3 . . ?
Cl76 C74 Cl75 116.0(11) . . ?
C82 O81 H81 109.5 . . ?
O81 C82 H82A 109.5 . . ?
O81 C82 H82B 109.5 . . ?
O81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 O83 H83 109.5 . . ?
O83 C84 H84A 109.5 . . ?
O83 C84 H84B 109.5 . . ?
O83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 O85 H85 109.5 . . ?
O85 C86 H86A 109.5 . . ?
O85 C86 H86B 109.5 . . ?
O85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
H91A O91 H91B 109(4) . . ?
H93A O93 H93B 117(3) . . ?
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
N1 C1 1.336(2) . ?
N1 C6 1.335(2) . ?
C1 H1 0.9500 . ?
C1 C3 1.385(2) . ?
C3 C4 1.404(2) . ?
C3 C7 1.473(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
C5 C6 1.400(2) . ?
C5 C8 1.480(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 N36 1.262(2) . ?
C8 H8 0.9500 . ?
C8 N54 1.267(2) . ?
N11 C12 1.337(2) . ?
N11 C16 1.335(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(2) . ?
C13 C14 1.396(2) . ?
C13 C17 1.470(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C15 C16 1.398(2) . ?
C15 C18 1.4753(19) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 N34 1.2681(19) . ?
C18 H18 0.9500 . ?
C18 N56 1.2678(19) . ?
N21 C22 1.336(2) . ?
N21 C26 1.332(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(2) . ?
C23 C24 1.389(2) . ?
C23 C27 1.478(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(2) . ?
C25 C26 1.386(2) . ?
C25 C28 1.474(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 N32 1.268(2) . ?
C28 H28 0.9500 . ?
C28 N52 1.257(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N32 1.4734(19) . ?
C31 C43 1.5200(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N34 1.4687(18) . ?
C33 C45 1.518(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 N36 1.488(2) . ?
C35 C47 1.516(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.530(2) . ?
C37 C44 1.520(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.536(2) . ?
C39 C46 1.5211(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.537(2) . ?
C41 C48 1.519(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.401(2) . ?
C43 C48 1.405(2) . ?
C44 C45 1.404(2) . ?
C45 C46 1.402(2) . ?
C46 C47 1.401(2) . ?
C47 C48 1.405(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N52 1.494(2) . ?
C51 C63 1.514(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 N54 1.470(2) . ?
C53 C65 1.5227(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 N56 1.4684(18) . ?
C55 C67 1.518(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.534(3) . ?
C57 C64 1.517(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.535(2) . ?
C59 C66 1.521(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.539(2) . ?
C61 C68 1.5211(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.404(2) . ?
C63 C68 1.402(2) . ?
C64 C65 1.406(2) . ?
C65 C66 1.403(2) . ?
C66 C67 1.4089(19) . ?
C67 C68 1.405(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl72 1.747(2) . ?
C71 Cl73 1.732(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 Cl75 1.766(16) . ?
C74 Cl76 1.711(13) . ?
O81 H81 0.8400 . ?
O81 C82 1.427(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O83 H83 0.8400 . ?
O83 C84 1.435(7) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O85 H85 0.8400 . ?
O85 C86 1.382(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O91 H91A 0.868(19) . ?
O91 H91B 0.877(19) . ?
O93 H93A 0.842(18) . ?
O93 H93B 0.827(18) . ?
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
N1 C1 C3 C4 -3.4(2) . . . . ?
N1 C1 C3 C7 176.64(15) . . . . ?
C1 N1 C6 C5 0.0(2) . . . . ?
C1 C3 C4 C5 -0.2(2) . . . . ?
C1 C3 C7 N36 -161.40(16) . . . . ?
C3 C4 C5 C6 3.1(2) . . . . ?
C3 C4 C5 C8 -173.50(13) . . . . ?
C3 C7 N36 C35 176.18(13) . . . . ?
C4 C3 C7 N36 18.6(2) . . . . ?
C4 C5 C6 N1 -3.2(2) . . . . ?
C4 C5 C8 N54 172.40(14) . . . . ?
C5 C8 N54 C53 -177.67(13) . . . . ?
C6 N1 C1 C3 3.4(2) . . . . ?
C6 C5 C8 N54 -4.1(2) . . . . ?
C7 C3 C4 C5 179.85(14) . . . . ?
C8 C5 C6 N1 173.48(15) . . . . ?
N11 C12 C13 C14 4.0(2) . . . . ?
N11 C12 C13 C17 -174.74(14) . . . . ?
C12 N11 C16 C15 -2.7(2) . . . . ?
C12 C13 C14 C15 -2.0(2) . . . . ?
C12 C13 C17 N34 2.1(2) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C13 C14 C15 C18 176.41(12) . . . . ?
C13 C17 N34 C33 177.06(12) . . . . ?
C14 C13 C17 N34 -176.62(13) . . . . ?
C14 C15 C16 N11 4.5(2) . . . . ?
C14 C15 C18 N56 -178.36(13) . . . . ?
C15 C18 N56 C55 177.36(12) . . . . ?
C16 N11 C12 C13 -1.7(2) . . . . ?
C16 C15 C18 N56 -0.2(2) . . . . ?
C17 C13 C14 C15 176.73(13) . . . . ?
C18 C15 C16 N11 -173.79(14) . . . . ?
N21 C22 C23 C24 -3.2(2) . . . . ?
N21 C22 C23 C27 173.48(15) . . . . ?
C22 N21 C26 C25 2.8(3) . . . . ?
C22 C23 C24 C25 2.8(2) . . . . ?
C22 C23 C27 N32 -3.4(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C23 C24 C25 C28 -179.25(14) . . . . ?
C23 C27 N32 C31 -178.40(14) . . . . ?
C24 C23 C27 N32 173.14(15) . . . . ?
C24 C25 C26 N21 -3.0(2) . . . . ?
C24 C25 C28 N52 23.0(2) . . . . ?
C25 C28 N52 C51 174.56(13) . . . . ?
C26 N21 C22 C23 0.4(3) . . . . ?
C26 C25 C28 N52 -156.24(16) . . . . ?
C27 C23 C24 C25 -173.81(14) . . . . ?
C28 C25 C26 N21 176.29(15) . . . . ?
C31 C43 C44 C37 7.5(2) . . . . ?
C31 C43 C44 C45 -173.02(13) . . . . ?
C31 C43 C48 C41 -5.3(2) . . . . ?
C31 C43 C48 C47 175.38(13) . . . . ?
N32 C31 C43 C44 -93.72(17) . . . . ?
N32 C31 C43 C48 87.59(18) . . . . ?
C33 C45 C46 C39 -0.64(19) . . . . ?
C33 C45 C46 C47 179.56(12) . . . . ?
N34 C33 C45 C44 93.50(16) . . . . ?
N34 C33 C45 C46 -84.41(16) . . . . ?
C35 C47 C48 C41 -3.4(2) . . . . ?
C35 C47 C48 C43 175.95(13) . . . . ?
N36 C35 C47 C46 86.31(16) . . . . ?
N36 C35 C47 C48 -89.58(16) . . . . ?
C37 C44 C45 C33 -3.28(19) . . . . ?
C37 C44 C45 C46 174.63(12) . . . . ?
C38 C37 C44 C43 -93.29(17) . . . . ?
C38 C37 C44 C45 87.26(17) . . . . ?
C39 C46 C47 C35 5.1(2) . . . . ?
C39 C46 C47 C48 -179.08(13) . . . . ?
C40 C39 C46 C45 -91.40(16) . . . . ?
C40 C39 C46 C47 88.40(16) . . . . ?
C42 C41 C48 C43 92.60(18) . . . . ?
C42 C41 C48 C47 -88.08(18) . . . . ?
C43 C31 N32 C27 1.2(2) . . . . ?
C43 C44 C45 C33 177.26(12) . . . . ?
C43 C44 C45 C46 -4.8(2) . . . . ?
C44 C43 C48 C41 176.02(13) . . . . ?
C44 C43 C48 C47 -3.3(2) . . . . ?
C44 C45 C46 C39 -178.55(12) . . . . ?
C44 C45 C46 C47 1.7(2) . . . . ?
C45 C33 N34 C17 2.69(19) . . . . ?
C45 C46 C47 C35 -175.15(13) . . . . ?
C45 C46 C47 C48 0.7(2) . . . . ?
C46 C47 C48 C41 -179.22(13) . . . . ?
C46 C47 C48 C43 0.1(2) . . . . ?
C47 C35 N36 C7 152.76(14) . . . . ?
C48 C43 C44 C37 -173.79(13) . . . . ?
C48 C43 C44 C45 5.7(2) . . . . ?
C51 C63 C64 C57 -4.1(2) . . . . ?
C51 C63 C64 C65 175.95(14) . . . . ?
C51 C63 C68 C61 5.4(2) . . . . ?
C51 C63 C68 C67 -175.34(13) . . . . ?
N52 C51 C63 C64 -89.71(17) . . . . ?
N52 C51 C63 C68 86.72(16) . . . . ?
C53 C65 C66 C59 5.6(2) . . . . ?
C53 C65 C66 C67 -174.66(13) . . . . ?
N54 C53 C65 C64 87.91(18) . . . . ?
N54 C53 C65 C66 -92.76(17) . . . . ?
C55 C67 C68 C61 -1.20(19) . . . . ?
C55 C67 C68 C63 179.56(13) . . . . ?
N56 C55 C67 C66 97.13(16) . . . . ?
N56 C55 C67 C68 -81.26(16) . . . . ?
C57 C64 C65 C53 -3.0(2) . . . . ?
C57 C64 C65 C66 177.64(14) . . . . ?
C58 C57 C64 C63 -86.83(18) . . . . ?
C58 C57 C64 C65 93.07(18) . . . . ?
C59 C66 C67 C55 -2.65(19) . . . . ?
C59 C66 C67 C68 175.72(12) . . . . ?
C60 C59 C66 C65 -92.14(16) . . . . ?
C60 C59 C66 C67 88.11(16) . . . . ?
C62 C61 C68 C63 86.22(16) . . . . ?
C62 C61 C68 C67 -93.01(16) . . . . ?
C63 C51 N52 C28 149.88(14) . . . . ?
C63 C64 C65 C53 176.87(13) . . . . ?
C63 C64 C65 C66 -2.5(2) . . . . ?
C64 C63 C68 C61 -178.16(13) . . . . ?
C64 C63 C68 C67 1.1(2) . . . . ?
C64 C65 C66 C59 -175.09(13) . . . . ?
C64 C65 C66 C67 4.7(2) . . . . ?
C65 C53 N54 C8 2.7(2) . . . . ?
C65 C66 C67 C55 177.59(13) . . . . ?
C65 C66 C67 C68 -4.0(2) . . . . ?
C66 C67 C68 C61 -179.59(12) . . . . ?
C66 C67 C68 C63 1.2(2) . . . . ?
C67 C55 N56 C18 -1.22(19) . . . . ?
C68 C63 C64 C57 179.46(14) . . . . ?
C68 C63 C64 C65 -0.4(2) . . . . ?
