#------------------------------------------------------------------------------
#$Date: 2025-07-04 22:09:40 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250644.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_7250644
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         'C43 H57 N5 O4, C5 H5 O2'
_chemical_formula_sum            'C48 H62 N5 O6'
_chemical_formula_weight         805.02
_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             2021-12-02
_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                104.2990(10)
_cell_angle_beta                 111.8870(10)
_cell_angle_gamma                92.417(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1303(6)
_cell_length_b                   14.6397(6)
_cell_length_c                   15.2164(6)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.36
_cell_measurement_theta_min      3.34
_cell_volume                     2402.51(18)
_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 0.989
_diffrn_measured_fraction_theta_max 0.988
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84213
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.364
_diffrn_reflns_theta_min         3.341
_diffrn_source_current           3.58
_diffrn_source_power             0.250421
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6131
_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    1.113
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14266
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1119P)²+0.3814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12508
_reflns_number_total             14266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00115c2.cif
_cod_data_source_block           t
_cod_original_cell_volume        2402.50(18)
_cod_database_code               7250644
_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   0.964
_shelx_estimated_absorpt_t_min   0.929
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C14-C18 \\sim C14-C18A 
 with sigma of 0.02 
 O1-C1 \\sim O1A-C1A 
 with sigma of 0.04 
 C18-C19 \\sim C18A-C19A 
 with sigma of 0.02 
 C1-C2 \\sim C1A-C2A 
 with sigma of 0.02 
 C14-C19 \\sim C14-C19A 
 with sigma of 0.04 
 C2-C3 \\sim C2A-C3 
 with sigma of 0.04 
 C29-C30 \\sim C29A-C30A 
 with sigma of 0.02 
 O1-C2 \\sim O1A-C2A 
 with sigma of 0.02 
 O1-C3 \\sim O1A-C3 
 with sigma of 0.02 
 C26-C30 \\sim C26A-C30A 
 with sigma of 0.04 
 C29-C27 \\sim C29A-C27A 
 with sigma of 0.04 
 C28-C27 \\sim C28-C27A 
 with sigma of 0.02 
 C31-C32 \\sim C31A-C32A 
 with sigma of 0.02 
 C25-C26 \\sim C25-C26A 
 with sigma of 0.02 
 C27-C32 \\sim C27A-C32A 
 with sigma of 0.04 
 C26-C29 \\sim C26A-C29A 
 with sigma of 0.02 
 C26-C27 \\sim C26A-C27A 
 with sigma of 0.02 
 C25-C29 \\sim C25-C29A 
 with sigma of 0.04 
 C25-C27 \\sim C25-C27A 
 with sigma of 0.04 
 C28-C26 \\sim C28-C26A 
 with sigma of 0.04 
 C28-C31 \\sim C28-C31A 
 with sigma of 0.04 
 C26-C31 \\sim C26A-C31A 
 with sigma of 0.04 
 C27-C31 \\sim C27A-C31A 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C1) = Uanis(C1A) 
Uanis(C31) = Uanis(C31A) 
Uanis(C32) = Uanis(C32A) 
4. Others 
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1) 
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1) 
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O1A)= 
 1-FVAR(2) 
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(O1)=FVAR(2) 
 Sof(C26A)=Sof(C27A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)= 
 Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)= 
 Sof(H32E)=Sof(H32F)=1-FVAR(3) 
 Sof(C26)=Sof(C27)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)= 
 Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)= 
 FVAR(3) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C2A(H2AA,H2AB), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), 
 C18(H18A,H18B), C18A(H18C,H18D), C29(H29A,H29B), C29A(H29C,H29D), C31(H31A, 
 H31B), C31A(H31C,H31D), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), N1(H1), N2(H2), N4(H4), N5(H5), C45(H45), 
 C46(H46) 
5.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), 
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C30(H30A,H30B, 
 H30C), C30A(H30D,H30E,H30F), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), 
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C48(H48A,H48B, 
 H48C) 
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.0538(4) 0.3384(3) 0.5607(2) 0.1174(12) Uani 0.898(5) 1 d D . P A 1
H1A H -0.030924 0.338986 0.521344 0.176 Uiso 0.898(5) 1 calc R U P A 1
H1B H 0.065235 0.344532 0.629240 0.176 Uiso 0.898(5) 1 calc R U P A 1
H1C H 0.077706 0.278185 0.533637 0.176 Uiso 0.898(5) 1 calc R U P A 1
C1A C 0.174(3) 0.4531(18) 0.6117(17) 0.1174(12) Uani 0.102(5) 1 d D . P A 2
H1AA H 0.254388 0.453572 0.610580 0.176 Uiso 0.102(5) 1 calc R U P A 2
H1AB H 0.179772 0.455680 0.678228 0.176 Uiso 0.102(5) 1 calc R U P A 2
H1AC H 0.140193 0.508487 0.593284 0.176 Uiso 0.102(5) 1 calc R U P A 2
C2 C 0.1280(2) 0.4182(2) 0.55744(13) 0.0672(7) Uani 0.898(5) 1 d D . P A 1
H2A H 0.102067 0.478731 0.583180 0.081 Uiso 0.898(5) 1 calc R U P A 1
H2B H 0.212834 0.419915 0.600913 0.081 Uiso 0.898(5) 1 calc R U P A 1
C2A C 0.0948(16) 0.3639(12) 0.5400(11) 0.054(4) Uani 0.102(5) 1 d D . P A 2
H2AA H 0.128325 0.306859 0.556386 0.064 Uiso 0.102(5) 1 calc R U P A 2
H2AB H 0.013148 0.361793 0.540001 0.064 Uiso 0.102(5) 1 calc R U P A 2
C3 C 0.19136(10) 0.35538(10) 0.42779(8) 0.0427(2) Uani 1 1 d D . . . .
C4 C 0.18053(9) 0.35483(8) 0.32937(7) 0.0349(2) Uani 1 1 d . . . . .
C5 C 0.10467(9) 0.39183(8) 0.25674(8) 0.0351(2) Uani 1 1 d . . . . .
C6 C 0.14576(9) 0.37304(8) 0.17908(8) 0.0356(2) Uani 1 1 d . . . . .
C7 C 0.24575(9) 0.32635(7) 0.20750(7) 0.03250(18) Uani 1 1 d . . . . .
C8 C -0.00009(11) 0.44240(9) 0.25843(9) 0.0442(2) Uani 1 1 d . . . . .
H8A H -0.021946 0.475498 0.206227 0.053 Uiso 1 1 calc R U . . .
H8B H 0.024964 0.491539 0.322766 0.053 Uiso 1 1 calc R U . . .
C9 C -0.11060(12) 0.37712(13) 0.24297(12) 0.0568(3) Uani 1 1 d . . . . .
H9A H -0.132497 0.325209 0.181964 0.085 Uiso 1 1 calc R U . . .
H9B H -0.177495 0.413611 0.237985 0.085 Uiso 1 1 calc R U . . .
H9C H -0.093038 0.350450 0.298987 0.085 Uiso 1 1 calc R U . . .
C10 C 0.09041(12) 0.39429(11) 0.08156(10) 0.0497(3) Uani 1 1 d . . . . .
H10A H 0.148276 0.387805 0.049403 0.060 Uiso 1 1 calc R U . . .
H10B H 0.075066 0.461209 0.093297 0.060 Uiso 1 1 calc R U . . .
C11 C -0.02673(15) 0.32912(15) 0.01200(11) 0.0677(4) Uani 1 1 d . . . . .
H11A H -0.059053 0.346957 -0.049769 0.101 Uiso 1 1 calc R U . . .
H11B H -0.084836 0.335547 0.043031 0.101 Uiso 1 1 calc R U . . .
H11C H -0.011750 0.262887 -0.002072 0.101 Uiso 1 1 calc R U . . .
C12 C 0.32931(9) 0.30037(7) 0.15981(7) 0.03308(19) Uani 1 1 d . . . . .
C13 C 0.35862(11) 0.21359(8) 0.12114(9) 0.0413(2) Uani 1 1 d . . . . .
C14 C 0.44849(12) 0.23255(8) 0.08632(11) 0.0467(3) Uani 1 1 d D . . . .
C15 C 0.47080(9) 0.33112(7) 0.10451(8) 0.03326(19) Uani 1 1 d . . . . .
C16 C 0.30198(15) 0.11762(9) 0.11563(12) 0.0556(3) Uani 1 1 d . . . . .
H16A H 0.355125 0.069996 0.106155 0.067 Uiso 1 1 calc R U . . .
H16B H 0.295139 0.120952 0.179148 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1796(2) 0.08487(17) 0.0333(2) 0.1042(9) Uani 1 1 d . . . . .
H17A H 0.186338 0.077957 -0.030143 0.156 Uiso 1 1 calc R U . . .
H17B H 0.126674 0.131964 0.041866 0.156 Uiso 1 1 calc R U . . .
H17C H 0.146140 0.023337 0.034575 0.156 Uiso 1 1 calc R U . . .
C18 C 0.5245(2) 0.16204(14) 0.0576(2) 0.0417(5) Uani 0.637(4) 1 d D . P B 1
H18A H 0.538158 0.116765 0.098069 0.050 Uiso 0.637(4) 1 calc R U P B 1
H18B H 0.603561 0.196030 0.070194 0.050 Uiso 0.637(4) 1 calc R U P B 1
C18A C 0.4749(4) 0.1546(2) 0.0045(3) 0.0416(9) Uani 0.363(4) 1 d D . P B 2
H18C H 0.417816 0.094881 -0.019421 0.050 Uiso 0.363(4) 1 calc R U P B 2
H18D H 0.466982 0.178865 -0.052498 0.050 Uiso 0.363(4) 1 calc R U P B 2
C19 C 0.4619(3) 0.10800(15) -0.05075(17) 0.0550(6) Uani 0.637(4) 1 d D . P B 1
H19A H 0.449587 0.152947 -0.090583 0.082 Uiso 0.637(4) 1 calc R U P B 1
H19B H 0.383945 0.074061 -0.062799 0.082 Uiso 0.637(4) 1 calc R U P B 1
H19C H 0.511588 0.062034 -0.069004 0.082 Uiso 0.637(4) 1 calc R U P B 1
C19A C 0.6028(4) 0.1370(3) 0.0551(3) 0.0570(11) Uani 0.363(4) 1 d D . P B 2
H19D H 0.621722 0.086368 0.009678 0.086 Uiso 0.363(4) 1 calc R U P B 2
H19E H 0.610566 0.117627 0.114149 0.086 Uiso 0.363(4) 1 calc R U P B 2
H19F H 0.658548 0.195654 0.074283 0.086 Uiso 0.363(4) 1 calc R U P B 2
C20 C 0.55304(9) 0.39588(7) 0.08933(7) 0.03141(18) Uani 1 1 d . . . . .
C21 C 0.60418(10) 0.36702(7) 0.02023(8) 0.0361(2) Uani 1 1 d . . . . .
H21 H 0.589632 0.302371 -0.017989 0.043 Uiso 1 1 calc R U . . .
C22 C 0.67645(10) 0.43508(8) 0.00905(8) 0.0383(2) Uani 1 1 d . . . . .
H22 H 0.712124 0.417394 -0.037467 0.046 Uiso 1 1 calc R U . . .
C23 C 0.69696(10) 0.52904(8) 0.06554(8) 0.0365(2) Uani 1 1 d . . . . .
H23 H 0.747502 0.576059 0.059063 0.044 Uiso 1 1 calc R U . . .
C24 C 0.64153(9) 0.55328(7) 0.13251(7) 0.03133(18) Uani 1 1 d . . . . .
C25 C 0.65121(9) 0.65106(7) 0.19143(7) 0.03309(19) Uani 1 1 d D . . . .
C26 C 0.71055(13) 0.73941(9) 0.20018(11) 0.0313(2) Uani 0.838(2) 1 d D . P C 1
C26A C 0.7509(6) 0.7249(5) 0.2385(5) 0.0302(12) Uani 0.162(2) 1 d D . P C 2
C27 C 0.67860(15) 0.81046(11) 0.26551(12) 0.0332(3) Uani 0.838(2) 1 d D . P C 1
C27A C 0.7171(9) 0.7971(6) 0.3006(8) 0.0430(19) Uani 0.162(2) 1 d D . P C 2
C28 C 0.59828(9) 0.76452(7) 0.29189(7) 0.03316(19) Uani 1 1 d D . . . .
C29 C 0.79472(12) 0.76045(10) 0.15331(10) 0.0380(3) Uani 0.838(2) 1 d D . P C 1
H29A H 0.804510 0.829591 0.159802 0.046 Uiso 0.838(2) 1 calc R U P C 1
H29B H 0.758058 0.726193 0.081969 0.046 Uiso 0.838(2) 1 calc R U P C 1
C29A C 0.8599(6) 0.7364(5) 0.2164(6) 0.0449(19) Uani 0.162(2) 1 d D . P C 2
H29C H 0.883411 0.672625 0.199248 0.054 Uiso 0.162(2) 1 calc R U P C 2
H29D H 0.926080 0.775285 0.277776 0.054 Uiso 0.162(2) 1 calc R U P C 2
C30 C 0.91842(13) 0.73180(13) 0.19874(12) 0.0505(4) Uani 0.838(2) 1 d D . P C 1
H30A H 0.969156 0.748569 0.166127 0.076 Uiso 0.838(2) 1 calc R U P C 1
H30B H 0.909980 0.662881 0.189883 0.076 Uiso 0.838(2) 1 calc R U P C 1
H30C H 0.955580 0.765542 0.269385 0.076 Uiso 0.838(2) 1 calc R U P C 1
C30A C 0.8501(9) 0.7815(6) 0.1350(7) 0.059(2) Uani 0.162(2) 1 d D . P C 2
H30D H 0.788829 0.741762 0.072404 0.088 Uiso 0.162(2) 1 calc R U P C 2
H30E H 0.927750 0.786865 0.129182 0.088 Uiso 0.162(2) 1 calc R U P C 2
H30F H 0.827435 0.845116 0.150656 0.088 Uiso 0.162(2) 1 calc R U P C 2
C31 C 0.72807(14) 0.91478(10) 0.30592(13) 0.0448(3) Uani 0.838(2) 1 d D . P C 1
H31A H 0.673426 0.949196 0.332242 0.054 Uiso 0.838(2) 1 calc R U P C 1
H31B H 0.730170 0.939394 0.251443 0.054 Uiso 0.838(2) 1 calc R U P C 1
C31A C 0.7782(8) 0.8993(5) 0.3516(7) 0.0448(3) Uani 0.162(2) 1 d D . P C 2
H31C H 0.811794 0.922457 0.309552 0.054 Uiso 0.162(2) 1 calc R U P C 2
H31D H 0.718863 0.940368 0.362104 0.054 Uiso 0.162(2) 1 calc R U P C 2
C32 C 0.85321(18) 0.93562(16) 0.38700(19) 0.0751(7) Uani 0.838(2) 1 d D . P C 1
H32A H 0.910206 0.909993 0.359137 0.113 Uiso 0.838(2) 1 calc R U P C 1
H32B H 0.853770 0.905647 0.438040 0.113 Uiso 0.838(2) 1 calc R U P C 1
H32C H 0.876549 1.004695 0.416244 0.113 Uiso 0.838(2) 1 calc R U P C 1
C32A C 0.8757(9) 0.9050(9) 0.4477(9) 0.0751(7) Uani 0.162(2) 1 d D . P C 2
H32D H 0.935376 0.865640 0.436933 0.113 Uiso 0.162(2) 1 calc R U P C 2
H32E H 0.842213 0.881876 0.489074 0.113 Uiso 0.162(2) 1 calc R U P C 2
H32F H 0.914202 0.971409 0.480898 0.113 Uiso 0.162(2) 1 calc R U P C 2
C33 C 0.53130(9) 0.80546(7) 0.35090(7) 0.03167(18) Uani 1 1 d . . . . .
C34 C 0.44853(9) 0.86932(7) 0.33470(7) 0.03274(19) Uani 1 1 d . . . . .
C35 C 0.40897(8) 0.88635(7) 0.41355(7) 0.03228(18) Uani 1 1 d . . . . .
C36 C 0.46900(9) 0.83195(7) 0.47459(7) 0.03254(19) Uani 1 1 d . . . . .
C37 C 0.40676(11) 0.90865(8) 0.24751(9) 0.0415(2) Uani 1 1 d . . . . .
H37A H 0.472760 0.913556 0.224753 0.050 Uiso 1 1 calc R U . . .
H37B H 0.388585 0.973792 0.268529 0.050 Uiso 1 1 calc R U . . .
C38 C 0.29617(16) 0.84846(13) 0.16166(10) 0.0633(4) Uani 1 1 d . . . . .
H38A H 0.275468 0.876353 0.106291 0.095 Uiso 1 1 calc R U . . .
H38B H 0.228796 0.846708 0.182281 0.095 Uiso 1 1 calc R U . . .
H38C H 0.312894 0.783505 0.141025 0.095 Uiso 1 1 calc R U . . .
C39 C 0.32158(9) 0.95213(8) 0.42831(8) 0.0383(2) Uani 1 1 d . . . . .
H39A H 0.319639 0.999816 0.391782 0.046 Uiso 1 1 calc R U . . .
H39B H 0.350596 0.986876 0.499328 0.046 Uiso 1 1 calc R U . . .
C40 C 0.19404(11) 0.90107(10) 0.39399(11) 0.0521(3) Uani 1 1 d . . . . .
H40A H 0.163873 0.867451 0.323403 0.078 Uiso 1 1 calc R U . . .
H40B H 0.141797 0.947886 0.405276 0.078 Uiso 1 1 calc R U . . .
H40C H 0.194597 0.855110 0.431257 0.078 Uiso 1 1 calc R U . . .
C41 C 0.46997(10) 0.81948(8) 0.56644(8) 0.0366(2) Uani 1 1 d . . . . .
C42 C 0.37851(13) 0.84583(10) 0.68203(10) 0.0488(3) Uani 1 1 d . . . . .
H42A H 0.337073 0.895804 0.707976 0.059 Uiso 1 1 calc R U . . .
H42B H 0.460752 0.853075 0.732870 0.059 Uiso 1 1 calc R U . . .
C43 C 0.3134(3) 0.75081(17) 0.66504(17) 0.0959(8) Uani 1 1 d . . . . .
H43A H 0.304731 0.747204 0.725668 0.144 Uiso 1 1 calc R U . . .
H43B H 0.358691 0.701086 0.646443 0.144 Uiso 1 1 calc R U . . .
H43C H 0.233618 0.741403 0.611781 0.144 Uiso 1 1 calc R U . . .
N1 N 0.26436(8) 0.31462(6) 0.29753(6) 0.03389(17) Uani 1 1 d . . . . .
H1 H 0.321166 0.285790 0.330345 0.041 Uiso 1 1 calc R U . . .
N2 N 0.39809(8) 0.37035(6) 0.14941(6) 0.03137(16) Uani 1 1 d . . . . .
H2 H 0.395830 0.431809 0.168839 0.038 Uiso 1 1 calc R U . . .
N3 N 0.57160(7) 0.48710(6) 0.14424(6) 0.03144(16) Uani 1 1 d . . . . .
N4 N 0.58121(7) 0.66922(6) 0.24504(6) 0.03013(16) Uani 1 1 d . . . . .
H4 H 0.532207 0.625636 0.248755 0.036 Uiso 1 1 calc R U . . .
N5 N 0.54290(8) 0.78383(6) 0.43566(6) 0.03308(17) Uani 1 1 d . . . . .
H5 H 0.590236 0.745134 0.461495 0.040 Uiso 1 1 calc R U . . .
O1 O 0.11958(17) 0.41113(15) 0.45892(11) 0.0504(4) Uani 0.898(5) 1 d D . P A 1
O1A O 0.0921(12) 0.3684(13) 0.4438(10) 0.050(3) Uani 0.102(5) 1 d D . P A 2
O2 O 0.26137(10) 0.31459(9) 0.47893(7) 0.0612(3) Uani 1 1 d . . . . .
O3 O 0.53833(10) 0.77552(9) 0.61472(8) 0.0588(3) Uani 1 1 d . . . . .
O4 O 0.38633(8) 0.86036(7) 0.59326(6) 0.0463(2) Uani 1 1 d . . . . .
C44 C 0.43183(10) 0.53528(8) 0.42302(9) 0.0424(2) Uani 1 1 d . . . . .
C45 C 0.53069(11) 0.49177(10) 0.41891(10) 0.0482(3) Uani 1 1 d . . . . .
H45 H 0.551539 0.486328 0.363720 0.058 Uiso 1 1 calc R U . . .
C46 C 0.40202(11) 0.54329(9) 0.50476(10) 0.0480(3) Uani 1 1 d . . . . .
H46 H 0.334914 0.573105 0.507686 0.058 Uiso 1 1 calc R U . . .
C47 C 0.36114(10) 0.57192(8) 0.33990(9) 0.0421(2) Uani 1 1 d . . . . .
C48 C 0.20179(15) 0.65442(11) 0.27811(13) 0.0583(3) Uani 1 1 d . . . . .
H48A H 0.164930 0.603223 0.216075 0.087 Uiso 1 1 calc R U . . .
H48B H 0.253078 0.702668 0.270246 0.087 Uiso 1 1 calc R U . . .
H48C H 0.138707 0.683781 0.295316 0.087 Uiso 1 1 calc R U . . .
O5 O 0.37995(8) 0.56403(6) 0.26539(7) 0.0484(2) Uani 1 1 d . . . . .
O6 O 0.27309(8) 0.61575(6) 0.35531(7) 0.0484(2) Uani 1 1 d . . . . .
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'
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 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O1 C2 C1 112.3(2) . . ?
O1 C2 H2A 109.1 . . ?
O1 C2 H2B 109.1 . . ?
C1A C2A H2AA 110.8 . . ?
C1A C2A H2AB 110.8 . . ?
H2AA C2A H2AB 108.9 . . ?
O1A C2A C1A 104.5(14) . . ?
O1A C2A H2AA 110.8 . . ?
O1A C2A H2AB 110.8 . . ?
O1 C3 C4 112.72(11) . . ?
O1A C3 C4 114.4(6) . . ?
O2 C3 C4 124.02(10) . . ?
O2 C3 O1 123.16(11) . . ?
O2 C3 O1A 116.4(6) . . ?
C5 C4 C3 133.98(10) . . ?
N1 C4 C3 117.41(9) . . ?
N1 C4 C5 108.51(9) . . ?
C4 C5 C6 106.45(9) . . ?
C4 C5 C8 127.82(10) . . ?
C6 C5 C8 125.74(10) . . ?
C5 C6 C10 127.28(10) . . ?
C7 C6 C5 107.45(9) . . ?
C7 C6 C10 125.22(10) . . ?
C6 C7 C12 129.74(9) . . ?
N1 C7 C6 108.20(9) . . ?
N1 C7 C12 121.79(9) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
C5 C8 C9 114.05(11) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
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 108.9 . . ?
C6 C10 H10B 108.9 . . ?
C6 C10 C11 113.23(11) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
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 132.46(9) . . ?
N2 C12 C7 119.73(9) . . ?
N2 C12 C13 107.80(9) . . ?
C12 C13 C14 107.29(9) . . ?
C12 C13 C16 125.30(10) . . ?
C14 C13 C16 127.39(10) . . ?
C13 C14 C18 125.43(12) . . ?
C13 C14 C18A 123.04(15) . . ?
C15 C14 C13 107.30(9) . . ?
C15 C14 C18 125.88(12) . . ?
C15 C14 C18A 125.35(15) . . ?
C14 C15 C20 134.80(9) . . ?
N2 C15 C14 107.23(9) . . ?
N2 C15 C20 117.93(8) . . ?
C13 C16 H16A 109.0 . . ?
C13 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C13 113.00(14) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
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 109.7 . . ?
C14 C18 H18B 109.7 . . ?
C14 C18 C19 109.8(2) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C14 C18A H18C 110.5 . . ?
C14 C18A H18D 110.5 . . ?
H18C C18A H18D 108.7 . . ?
C19A C18A C14 106.1(3) . . ?
C19A C18A H18C 110.5 . . ?
C19A C18A H18D 110.5 . . ?
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 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C20 C15 123.12(9) . . ?
N3 C20 C15 114.60(8) . . ?
N3 C20 C21 122.21(9) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.23(9) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.14(9) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.62(9) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 123.15(9) . . ?
N3 C24 C23 121.50(9) . . ?
N3 C24 C25 115.32(8) . . ?
C26 C25 C24 133.93(9) . . ?
C26A C25 C24 129.8(3) . . ?
N4 C25 C24 118.63(8) . . ?
N4 C25 C26 107.08(9) . . ?
N4 C25 C26A 106.0(2) . . ?
C25 C26 C27 107.11(10) . . ?
C25 C26 C29 128.98(11) . . ?
C27 C26 C29 123.90(12) . . ?
C25 C26A C27A 105.4(5) . . ?
C25 C26A C29A 129.0(5) . . ?
C27A C26A C29A 124.7(6) . . ?
C26 C27 C31 127.39(13) . . ?
C28 C27 C26 107.32(12) . . ?
C28 C27 C31 125.13(13) . . ?
C26A C27A C28 108.5(5) . . ?
C26A C27A C31A 127.6(6) . . ?
C28 C27A C31A 122.7(6) . . ?
C27 C28 C33 129.25(10) . . ?
C27A C28 C33 129.7(3) . . ?
N4 C28 C27 107.85(9) . . ?
N4 C28 C27A 103.0(3) . . ?
N4 C28 C33 122.69(8) . . ?
C26 C29 H29A 108.9 . . ?
C26 C29 H29B 108.9 . . ?
C26 C29 C30 113.52(13) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C26A C29A H29C 108.0 . . ?
C26A C29A H29D 108.0 . . ?
C26A C29A C30A 117.4(7) . . ?
H29C C29A H29D 107.2 . . ?
C30A C29A H29C 108.0 . . ?
C30A C29A H29D 108.0 . . ?
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 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C27 C31 H31A 109.0 . . ?
C27 C31 H31B 109.0 . . ?
C27 C31 C32 113.14(16) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C27A C31A H31C 109.7 . . ?
C27A C31A H31D 109.7 . . ?
H31C C31A H31D 108.2 . . ?
C32A C31A C27A 109.8(8) . . ?
C32A C31A H31C 109.7 . . ?
C32A C31A H31D 109.7 . . ?
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 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C34 C33 C28 129.55(9) . . ?
N5 C33 C28 122.20(9) . . ?
N5 C33 C34 108.25(8) . . ?
C33 C34 C35 107.33(9) . . ?
C33 C34 C37 125.50(9) . . ?
C35 C34 C37 127.13(9) . . ?
C34 C35 C39 126.25(10) . . ?
C36 C35 C34 106.48(9) . . ?
C36 C35 C39 127.25(9) . . ?
C35 C36 C41 133.61(9) . . ?
N5 C36 C35 108.59(8) . . ?
N5 C36 C41 117.78(9) . . ?
C34 C37 H37A 108.9 . . ?
C34 C37 H37B 108.9 . . ?
C34 C37 C38 113.44(10) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
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 108.8 . . ?
C35 C39 H39B 108.8 . . ?
C35 C39 C40 113.66(9) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C36 123.98(10) . . ?
O3 C41 O4 122.32(10) . . ?
O4 C41 C36 113.69(9) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
O4 C42 H42A 109.0 . . ?
O4 C42 H42B 109.0 . . ?
O4 C42 C43 113.14(13) . . ?
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 . . ?
C4 N1 H1 125.3 . . ?
C7 N1 C4 109.38(9) . . ?
C7 N1 H1 125.3 . . ?
C12 N2 H2 124.8 . . ?
C15 N2 C12 110.37(8) . . ?
C15 N2 H2 124.8 . . ?
C20 N3 C24 119.28(8) . . ?
C25 N4 H4 124.7 . . ?
C28 N4 C25 110.53(8) . . ?
C28 N4 H4 124.7 . . ?
C33 N5 C36 109.34(8) . . ?
C33 N5 H5 125.3 . . ?
C36 N5 H5 125.3 . . ?
C3 O1 C2 116.25(14) . . ?
C3 O1A C2A 117.1(11) . . ?
C41 O4 C42 116.23(9) . . ?
C45 C44 C46 119.73(13) . . ?
C45 C44 C47 118.53(11) . . ?
C46 C44 C47 121.74(11) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.76(12) 2_666 . ?
C46 C45 H45 120.1 2_666 . ?
C44 C46 H46 119.7 . . ?
C45 C46 C44 120.51(11) 2_666 . ?
C45 C46 H46 119.7 2_666 . ?
O5 C47 C44 124.76(11) . . ?
O5 C47 O6 122.85(12) . . ?
O6 C47 C44 112.39(10) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
C47 O6 C48 115.42(11) . . ?
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 1.467(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.492(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O1 1.441(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A O1A 1.469(14) . ?
C3 C4 1.4517(14) . ?
C3 O1 1.3509(18) . ?
C3 O1A 1.328(11) . ?
C3 O2 1.2095(15) . ?
C4 C5 1.3933(15) . ?
C4 N1 1.3756(13) . ?
C5 C6 1.4180(14) . ?
C5 C8 1.5026(15) . ?
C6 C7 1.3966(15) . ?
C6 C10 1.5007(16) . ?
C7 C12 1.4639(13) . ?
C7 N1 1.3587(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5204(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3825(14) . ?
C12 N2 1.3702(12) . ?
C13 C14 1.4226(15) . ?
C13 C16 1.5070(16) . ?
C14 C15 1.3950(14) . ?
C14 C18 1.505(2) . ?
C14 C18A 1.607(3) . ?
C15 C20 1.4654(13) . ?
C15 N2 1.3684(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(3) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.519(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 C21 1.3994(13) . ?
C20 N3 1.3473(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.3825(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3859(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.4032(12) . ?
C24 C25 1.4629(13) . ?
C24 N3 1.3486(12) . ?
C25 C26 1.4049(15) . ?
C25 C26A 1.416(6) . ?
C25 N4 1.3733(11) . ?
C26 C27 1.4251(19) . ?
C26 C29 1.5068(17) . ?
C26A C27A 1.418(9) . ?
C26A C29A 1.492(7) . ?
C27 C28 1.3901(17) . ?
C27 C31 1.5014(19) . ?
C27A C28 1.446(8) . ?
C27A C31A 1.515(9) . ?
C28 C33 1.4646(13) . ?
C28 N4 1.3682(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(2) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.512(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.516(3) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.478(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 C34 1.3968(14) . ?
C33 N5 1.3615(13) . ?
C34 C35 1.4225(13) . ?
C34 C37 1.4998(15) . ?
C35 C36 1.3919(14) . ?
C35 C39 1.5028(14) . ?
C36 C41 1.4493(14) . ?
C36 N5 1.3762(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5191(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5272(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.2108(14) . ?
C41 O4 1.3393(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.485(2) . ?
C42 O4 1.4540(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
C44 C45 1.3959(16) . ?
C44 C46 1.3993(17) . ?
C44 C47 1.4793(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(2) 2_666 ?
C46 H46 0.9500 . ?
C47 O5 1.2170(15) . ?
C47 O6 1.3334(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 O6 1.4356(19) . ?
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 -83.3(3) . . . . ?
C1A C2A O1A C3 72(2) . . . . ?
C3 C4 C5 C6 175.81(12) . . . . ?
C3 C4 C5 C8 -3.9(2) . . . . ?
C3 C4 N1 C7 -175.70(10) . . . . ?
C4 C3 O1 C2 -177.93(18) . . . . ?
C4 C3 O1A C2A 176.4(11) . . . . ?
C4 C5 C6 C7 -0.66(12) . . . . ?
C4 C5 C6 C10 176.63(11) . . . . ?
C4 C5 C8 C9 -73.96(16) . . . . ?
C5 C4 N1 C7 1.12(12) . . . . ?
C5 C6 C7 C12 -172.63(10) . . . . ?
C5 C6 C7 N1 1.34(12) . . . . ?
C5 C6 C10 C11 -72.05(17) . . . . ?
C6 C5 C8 C9 106.40(13) . . . . ?
C6 C7 C12 C13 -119.07(15) . . . . ?
C6 C7 C12 N2 62.45(15) . . . . ?
C6 C7 N1 C4 -1.53(11) . . . . ?
C7 C6 C10 C11 104.78(14) . . . . ?
C7 C12 C13 C14 -178.58(12) . . . . ?
C7 C12 C13 C16 2.8(2) . . . . ?
C7 C12 N2 C15 179.13(9) . . . . ?
C8 C5 C6 C7 179.05(10) . . . . ?
C8 C5 C6 C10 -3.67(18) . . . . ?
C10 C6 C7 C12 10.02(18) . . . . ?
C10 C6 C7 N1 -176.01(11) . . . . ?
C12 C7 N1 C4 173.02(9) . . . . ?
C12 C13 C14 C15 -0.34(15) . . . . ?
C12 C13 C14 C18 166.80(17) . . . . ?
C12 C13 C14 C18A -158.1(2) . . . . ?
C12 C13 C16 C17 77.2(2) . . . . ?
C13 C12 N2 C15 0.31(12) . . . . ?
C13 C14 C15 C20 178.16(12) . . . . ?
C13 C14 C15 N2 0.53(14) . . . . ?
C13 C14 C18 C19 89.2(2) . . . . ?
C13 C14 C18A C19A -116.8(3) . . . . ?
C14 C13 C16 C17 -101.1(2) . . . . ?
C14 C15 C20 C21 22.5(2) . . . . ?
C14 C15 C20 N3 -160.41(13) . . . . ?
C14 C15 N2 C12 -0.53(13) . . . . ?
C15 C14 C18 C19 -105.9(2) . . . . ?
C15 C14 C18A C19A 89.5(3) . . . . ?
C15 C20 C21 C22 177.21(10) . . . . ?
C15 C20 N3 C24 -177.01(9) . . . . ?
C16 C13 C14 C15 178.24(13) . . . . ?
C16 C13 C14 C18 -14.6(3) . . . . ?
C16 C13 C14 C18A 20.5(3) . . . . ?
C18 C14 C15 C20 11.1(3) . . . . ?
C18 C14 C15 N2 -166.55(17) . . . . ?
C18A C14 C15 C20 -24.8(3) . . . . ?
C18A C14 C15 N2 157.6(2) . . . . ?
C20 C15 N2 C12 -178.62(9) . . . . ?
C20 C21 C22 C23 0.14(17) . . . . ?
C21 C20 N3 C24 0.13(15) . . . . ?
C21 C22 C23 C24 -0.99(17) . . . . ?
C22 C23 C24 C25 -176.26(10) . . . . ?
C22 C23 C24 N3 1.46(16) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C23 C24 C25 C26A -38.8(5) . . . . ?
C23 C24 C25 N4 171.57(10) . . . . ?
C23 C24 N3 C20 -1.03(15) . . . . ?
C24 C25 C26 C27 176.03(13) . . . . ?
C24 C25 C26 C29 -5.0(3) . . . . ?
C24 C25 C26A C27A -168.6(5) . . . . ?
C24 C25 C26A C29A 22.1(11) . . . . ?
C24 C25 N4 C28 -177.42(9) . . . . ?
C25 C24 N3 C20 176.86(9) . . . . ?
C25 C26 C27 C28 -2.01(17) . . . . ?
C25 C26 C27 C31 173.62(16) . . . . ?
C25 C26 C29 C30 -73.1(2) . . . . ?
C25 C26A C27A C28 1.5(10) . . . . ?
C25 C26A C27A C31A -166.3(10) . . . . ?
C25 C26A C29A C30A 83.8(10) . . . . ?
C26 C25 N4 C28 -3.31(13) . . . . ?
C26 C27 C28 C33 -174.63(12) . . . . ?
C26 C27 C28 N4 0.03(16) . . . . ?
C26 C27 C31 C32 -75.4(2) . . . . ?
C26A C25 N4 C28 26.4(4) . . . . ?
C26A C27A C28 C33 169.6(5) . . . . ?
C26A C27A C28 N4 13.6(9) . . . . ?
C26A C27A C31A C32A -86.6(13) . . . . ?
C27 C26 C29 C30 105.78(18) . . . . ?
C27 C28 C33 C34 59.14(18) . . . . ?
C27 C28 C33 N5 -121.04(14) . . . . ?
C27 C28 N4 C25 2.05(13) . . . . ?
C27A C26A C29A C30A -83.6(11) . . . . ?
C27A C28 C33 C34 93.2(7) . . . . ?
C27A C28 C33 N5 -86.9(7) . . . . ?
C27A C28 N4 C25 -24.7(5) . . . . ?
C28 C27 C31 C32 99.5(2) . . . . ?
C28 C27A C31A C32A 107.2(11) . . . . ?
C28 C33 C34 C35 179.77(9) . . . . ?
C28 C33 C34 C37 1.99(17) . . . . ?
C28 C33 N5 C36 -179.58(8) . . . . ?
C29 C26 C27 C28 178.91(14) . . . . ?
C29 C26 C27 C31 -5.5(3) . . . . ?
C29A C26A C27A C28 171.3(8) . . . . ?
C29A C26A C27A C31A 3.5(17) . . . . ?
C31 C27 C28 C33 9.6(2) . . . . ?
C31 C27 C28 N4 -175.73(14) . . . . ?
C31A C27A C28 C33 -21.8(13) . . . . ?
C31A C27A C28 N4 -177.9(8) . . . . ?
C33 C28 N4 C25 177.14(9) . . . . ?
C33 C34 C35 C36 -0.15(11) . . . . ?
C33 C34 C35 C39 178.57(9) . . . . ?
C33 C34 C37 C38 90.23(14) . . . . ?
C34 C33 N5 C36 0.27(11) . . . . ?
C34 C35 C36 C41 178.63(11) . . . . ?
C34 C35 C36 N5 0.32(11) . . . . ?
C34 C35 C39 C40 99.59(13) . . . . ?
C35 C34 C37 C38 -87.11(15) . . . . ?
C35 C36 C41 O3 -172.16(12) . . . . ?
C35 C36 C41 O4 8.69(17) . . . . ?
C35 C36 N5 C33 -0.37(11) . . . . ?
C36 C35 C39 C40 -81.95(14) . . . . ?
C36 C41 O4 C42 176.74(10) . . . . ?
C37 C34 C35 C36 177.58(10) . . . . ?
C37 C34 C35 C39 -3.70(16) . . . . ?
C39 C35 C36 C41 -0.08(18) . . . . ?
C39 C35 C36 N5 -178.39(9) . . . . ?
C41 C36 N5 C33 -178.99(9) . . . . ?
C43 C42 O4 C41 -78.75(18) . . . . ?
N1 C4 C5 C6 -0.26(12) . . . . ?
N1 C4 C5 C8 -179.96(10) . . . . ?
N1 C7 C12 C13 67.67(16) . . . . ?
N1 C7 C12 N2 -110.81(11) . . . . ?
N2 C12 C13 C14 0.03(14) . . . . ?
N2 C12 C13 C16 -178.60(13) . . . . ?
N2 C15 C20 C21 -160.08(10) . . . . ?
N2 C15 C20 N3 17.03(13) . . . . ?
N3 C20 C21 C22 0.31(16) . . . . ?
N3 C24 C25 C26 -178.45(14) . . . . ?
N3 C24 C25 C26A 143.4(4) . . . . ?
N3 C24 C25 N4 -6.28(14) . . . . ?
N4 C25 C26 C27 3.21(16) . . . . ?
N4 C25 C26 C29 -177.78(14) . . . . ?
N4 C25 C26A C27A -16.1(7) . . . . ?
N4 C25 C26A C29A 174.6(8) . . . . ?
N4 C28 C33 C34 -114.82(12) . . . . ?
N4 C28 C33 N5 65.00(14) . . . . ?
N5 C33 C34 C35 -0.07(11) . . . . ?
N5 C33 C34 C37 -177.85(9) . . . . ?
N5 C36 C41 O3 6.04(17) . . . . ?
N5 C36 C41 O4 -173.12(9) . . . . ?
O1 C3 C4 C5 -7.2(2) . . . . ?
O1 C3 C4 N1 168.63(14) . . . . ?
O1A C3 C4 C5 23.0(9) . . . . ?
O1A C3 C4 N1 -161.2(9) . . . . ?
O2 C3 C4 C5 176.47(14) . . . . ?
O2 C3 C4 N1 -7.72(19) . . . . ?
O2 C3 O1 C2 -1.5(3) . . . . ?
O2 C3 O1A C2A 20.7(17) . . . . ?
O3 C41 O4 C42 -2.43(18) . . . . ?
C44 C47 O6 C48 179.11(10) . . . . ?
C45 C44 C46 C45 -0.2(2) . . . 2_666 ?
C45 C44 C47 O5 2.81(17) . . . . ?
C45 C44 C47 O6 -176.95(10) . . . . ?
C46 C44 C45 C46 0.2(2) . . . 2_666 ?
C46 C44 C47 O5 -177.22(11) . . . . ?
C46 C44 C47 O6 3.02(15) . . . . ?
C47 C44 C45 C46 -179.81(11) . . . 2_666 ?
C47 C44 C46 C45 179.81(11) . . . 2_666 ?
O5 C47 O6 C48 -0.66(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 285.9 62.3 ?
