#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:26:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133055.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_7133055
loop_
_publ_author_name
'Liu, Chuan-Zhi'
'Zhang, Chi'
'Li, Zhong-Yi'
'Chen, Jiale'
'Wang, Tonglu'
'Zhang, Xiang-Kun'
'Yan, Meng'
'Zhai, Bin'
_publ_section_title
;
 Multiple non-covalent-interaction-directed supramolecular double helices:
 the orthogonality of hydrogen, halogen and chalcogen bonding.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6063
_journal_page_last               6066
_journal_paper_doi               10.1039/d4cc01472c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C6 F4 I2, C50 H66 N6 O9 Se, 2.062[CH2Cl2]'
_chemical_formula_sum            'C58.06 H70.12 Cl4.12 F4 I2 N6 O9 Se'
_chemical_formula_weight         1550.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jpqyx
_audit_creation_date             2024-03-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-31 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.6338(3)
_cell_length_b                   28.0204(3)
_cell_length_c                   21.9354(3)
_cell_measurement_reflns_used    26504
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.0760
_cell_measurement_theta_min      3.1530
_cell_volume                     13147.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -40.00   1.00    4.00    --    0.00 -57.00-120.00   48
  2  ω    -26.00  18.00   1.00    4.00    --    0.00  37.00 120.00   44
  3  ω    -87.00 -34.00   1.00    4.00    --    0.00 -37.00   0.00   53
  4  ω    -12.00  27.00   1.00    4.00    --    0.00 -57.00-120.00   39
  5  ω    -34.00  26.00   1.00    4.00    --    0.00 -37.00 120.00   60
  6  ω     33.00  85.00   1.00    4.00    --    0.00  37.00 120.00   52
  7  ω      4.00  31.00   1.00    4.00    --    0.00  57.00-150.00   27
  8  ω      2.00  27.00   1.00    4.00    --    0.00 -37.00   0.00   25
  9  ω    -85.00 -60.00   1.00    4.00    --    0.00 -37.00 120.00   25
 10  ω      3.00  48.00   1.00    4.00    --   92.10 -82.00 -60.00   45
 11  ω      5.00  50.00   1.00    4.00    --   92.10 -61.00  30.00   45
 12  ω     95.00 121.00   1.00    4.00    --   92.10 -82.00  90.00   26
 13  ω     64.00 110.00   1.00    4.00    --   92.10 -30.00  60.00   46
 14  ω      3.00 128.00   1.00    4.00    --   92.10 -82.00-120.00  125
 15  ω    144.00 170.00   1.00    4.00    --   92.10   0.00-120.00   26
 16  ω      5.00  40.00   1.00    4.00    --   92.10 -82.00  90.00   35
 17  ω     74.00 110.00   1.00    4.00    --   92.10  45.00 -30.00   36
 18  ω     79.00 112.00   1.00    4.00    --   92.10 -45.00 -30.00   33
 19  ω      8.00  36.00   1.00    4.00    --   92.10 -30.00  60.00   28
 20  ω    124.00 182.00   1.00    4.00    --   92.10  45.00 -30.00   58
 21  ω      5.00  46.00   1.00    4.00    --   92.10 -61.00 120.00   41
 22  ω     50.00 106.00   1.00    4.00    --   92.10 -61.00 120.00   56
 23  ω     10.00  35.00   1.00    4.00    --   92.10 -82.00 150.00   25
 24  ω     62.00 107.00   1.00    4.00    --   92.10 -82.00 150.00   45
 25  ω      4.00 119.00   1.00    4.00    --   92.10 -61.00-120.00  115
 26  ω     64.00 109.00   1.00    4.00    --   92.10 -61.00  30.00   45
 27  ω      7.00  47.00   1.00    4.00    --   92.10 -45.00 -30.00   40
 28  ω     82.00 107.00   1.00    4.00    --   92.10 -82.00-180.00   25
 29  ω     93.00 118.00   1.00    4.00    --   92.10 -82.00 -60.00   25
 30  ω     19.00 121.00   1.00    4.00    --   92.10 -82.00  30.00  102
 31  ω     42.00 135.00   1.00    4.00    --   92.10   0.00-120.00   93
 32  ω      3.00  28.00   1.00    4.00    --   92.10   0.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0016883000
_diffrn_orient_matrix_UB_12      0.0133959000
_diffrn_orient_matrix_UB_13      -0.0678423000
_diffrn_orient_matrix_UB_21      -0.0682848000
_diffrn_orient_matrix_UB_22      0.0171628000
_diffrn_orient_matrix_UB_23      -0.0061408000
_diffrn_orient_matrix_UB_31      0.0227862000
_diffrn_orient_matrix_UB_32      0.0504904000
_diffrn_orient_matrix_UB_33      0.0201448000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.133
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             6228
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.054
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.109
_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     751
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0897P)²+40.7573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10139
_reflns_number_total             11715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01472c2.cif
_cod_data_source_block           exp_3820_auto
_cod_depositor_comments
'Adding full bibliography for 7133055--7133056.cif.'
_cod_database_code               7133055
_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.
;
_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
 C43-C44 \\sim C43-C44A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C44-C46 \\sim C44A-C46A
 with sigma of 0.02
 C43-C45 \\sim C43-C45A
 with sigma of 0.04
 C43-C46 \\sim C43-C46A
 with sigma of 0.04
 C45-C46 \\sim C45A-C46A
 with sigma of 0.04
3. Rigid bond restraints
 C43, C44, C45, C46, C44A, C45A, C46A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C44A \\sim C45A \\sim C46A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C48(H48), C40(H40), C36(H36), C32(H32), C44(H44), C28(H28), C44A(H44A)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C47(H47A,H47B), C31(H31A,H31B), C39(H39A,H39B), C43(H43A,
 H43B), C27(H27A,H27B)
6.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N2(H2), C19(H19), C22(H22), C9(H9), C25(H25), C5(H5),
 C12(H12), C16(H16), C2(H2A), C1(H1)
6.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C49(H49A,H49B,
 H49C), C38(H38A,H38B,H38C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C33(H33A,
 H33B,H33C), C29(H29A,H29B,H29C), C45(H45A,H45B,H45C), C30(H30A,H30B,H30C),
 C46(H46A,H46B,H46C), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.397
_oxdiff_exptl_absorpt_empirical_full_min 0.517
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
I1 I 1.07115(2) 0.63096(2) 0.92537(2) 0.04336(12) Uani 1 1 d . . . . .
I2 I 0.74733(2) 0.60007(2) 0.88921(3) 0.08371(18) Uani 1 1 d . . . . .
Se1 Se 0.67024(2) 0.48068(2) 1.03083(2) 0.03485(14) Uani 1 1 d . . . . .
O4 O 0.71834(14) 0.51413(10) 0.40093(14) 0.0336(7) Uani 1 1 d . . . . .
O5 O 0.59835(15) 0.42587(11) 0.53403(13) 0.0346(7) Uani 1 1 d . . . . .
O9 O 0.47564(14) 0.52024(12) 0.80030(12) 0.0366(7) Uani 1 1 d . . . . .
O8 O 0.50630(17) 0.60905(12) 0.65653(14) 0.0437(8) Uani 1 1 d . . . . .
O7 O 0.63579(15) 0.48531(13) 0.72825(13) 0.0408(8) Uani 1 1 d . . . . .
O6 O 0.57184(16) 0.56105(11) 0.46346(13) 0.0373(7) Uani 1 1 d . . . . .
O3 O 0.79886(17) 0.35708(12) 0.36599(17) 0.0452(8) Uani 1 1 d . . . . .
F3 F 0.9756(2) 0.60965(14) 1.02266(15) 0.0726(10) Uani 1 1 d . . . . .
N3 N 0.63685(18) 0.47781(13) 0.46926(16) 0.0320(8) Uani 1 1 d . . . . .
H3 H 0.634211 0.507365 0.455552 0.038 Uiso 1 1 calc R U . . .
O1 O 0.65228(19) 0.30059(13) 0.4428(2) 0.0631(11) Uani 1 1 d . . . . .
O2 O 0.85013(17) 0.23611(12) 0.40494(18) 0.0504(9) Uani 1 1 d . . . . .
N4 N 0.54496(17) 0.52575(13) 0.70801(14) 0.0305(8) Uani 1 1 d . . . . .
H4 H 0.512204 0.536352 0.723327 0.037 Uiso 1 1 calc R U . . .
F1 F 0.96565(19) 0.62449(18) 0.80776(16) 0.0847(13) Uani 1 1 d . . . . .
N2 N 0.74671(19) 0.28373(14) 0.41604(18) 0.0392(9) Uani 1 1 d . . . . .
H2 H 0.781310 0.296485 0.406821 0.047 Uiso 1 1 calc R U . . .
N5 N 0.69260(16) 0.47930(13) 0.95527(14) 0.0290(7) Uani 1 1 d . . . . .
C14 C 0.57681(19) 0.50751(15) 0.54683(18) 0.0272(8) Uani 1 1 d . . . . .
N6 N 0.58947(17) 0.49419(14) 1.00378(15) 0.0339(8) Uani 1 1 d . . . . .
N1 N 0.6921(2) 0.15953(15) 0.4264(2) 0.0477(10) Uani 1 1 d . . . . .
C10 C 0.7196(2) 0.46544(16) 0.40776(18) 0.0298(9) Uani 1 1 d . . . . .
C24 C 0.52791(19) 0.51041(15) 0.84157(17) 0.0273(8) Uani 1 1 d . . . . .
C19 C 0.56829(19) 0.49873(16) 0.60728(17) 0.0275(8) Uani 1 1 d . . . . .
H19 H 0.577263 0.467790 0.624017 0.033 Uiso 1 1 calc R U . . .
F4 F 0.8530(2) 0.60045(15) 1.00885(18) 0.0819(12) Uani 1 1 d . . . . .
C23 C 0.58416(18) 0.50175(15) 0.81389(17) 0.0261(8) Uani 1 1 d . . . . .
C13 C 0.60396(19) 0.46664(15) 0.51533(17) 0.0276(8) Uani 1 1 d . . . . .
F2 F 0.84222(19) 0.6131(2) 0.79311(19) 0.0950(14) Uani 1 1 d . . . . .
C18 C 0.54719(19) 0.53345(16) 0.64405(17) 0.0285(9) Uani 1 1 d . . . . .
C22 C 0.63829(19) 0.49094(15) 0.85161(17) 0.0262(8) Uani 1 1 d . . . . .
H22 H 0.675126 0.484876 0.834116 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7589(2) 0.38757(16) 0.39008(19) 0.0321(9) Uani 1 1 d . . . . .
C7 C 0.7132(2) 0.36646(15) 0.42075(19) 0.0317(9) Uani 1 1 d . . . . .
C6 C 0.7012(2) 0.31471(17) 0.4267(2) 0.0397(11) Uani 1 1 d . . . . .
C9 C 0.7615(2) 0.43657(16) 0.38306(19) 0.0322(9) Uani 1 1 d . . . . .
H9 H 0.792001 0.450342 0.361399 0.039 Uiso 1 1 calc R U . . .
C25 C 0.52754(19) 0.50744(16) 0.90354(18) 0.0294(9) Uani 1 1 d . . . . .
H25 H 0.489929 0.512084 0.920255 0.035 Uiso 1 1 calc R U . . .
C21 C 0.64061(19) 0.48858(14) 0.91604(18) 0.0258(8) Uani 1 1 d . . . . .
C15 C 0.5605(2) 0.55304(16) 0.52231(18) 0.0308(9) Uani 1 1 d . . . . .
C5 C 0.6927(3) 0.20747(17) 0.4255(2) 0.0420(11) Uani 1 1 d . . . . .
H5 H 0.655404 0.223963 0.430378 0.050 Uiso 1 1 calc R U . . .
C11 C 0.67518(19) 0.44588(15) 0.44126(17) 0.0280(8) Uani 1 1 d . . . . .
C26 C 0.5846(2) 0.49725(16) 0.94273(18) 0.0292(9) Uani 1 1 d . . . . .
C17 C 0.5291(2) 0.57710(16) 0.61825(18) 0.0317(9) Uani 1 1 d . . . . .
C12 C 0.6725(2) 0.39677(16) 0.44610(19) 0.0331(9) Uani 1 1 d . . . . .
H12 H 0.641740 0.383080 0.467484 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7448(2) 0.23394(16) 0.41798(19) 0.0366(10) Uani 1 1 d . . . . .
C20 C 0.58979(19) 0.50337(16) 0.74595(17) 0.0288(9) Uani 1 1 d . . . . .
C62 C 0.7999(2) 0.20897(18) 0.4108(2) 0.0417(11) Uani 1 1 d . . . . .
C35 C 0.7623(2) 0.53423(17) 0.3646(2) 0.0388(10) Uani 1 1 d . . . . .
H35A H 0.756850 0.518992 0.323473 0.047 Uiso 1 1 calc R U . . .
H35B H 0.805508 0.527920 0.385071 0.047 Uiso 1 1 calc R U . . .
C47 C 0.41711(19) 0.52502(19) 0.82435(19) 0.0355(10) Uani 1 1 d . . . . .
H47A H 0.420317 0.550936 0.855332 0.043 Uiso 1 1 calc R U . . .
H47B H 0.407252 0.494934 0.844519 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3659(2) 0.53643(19) 0.7710(2) 0.0397(11) Uani 1 1 d . . . . .
H48 H 0.366067 0.511203 0.738773 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5347(2) 0.58675(16) 0.55685(19) 0.0332(9) Uani 1 1 d . . . . .
H16 H 0.520869 0.616464 0.538925 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8349(3) 0.37549(19) 0.3210(3) 0.0478(13) Uani 1 1 d . . . . .
H31A H 0.871985 0.392729 0.341987 0.057 Uiso 1 1 calc R U . . .
H31B H 0.809218 0.398173 0.293284 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5543(2) 0.60618(17) 0.4355(2) 0.0373(10) Uani 1 1 d . . . . .
H39A H 0.571862 0.632506 0.462859 0.045 Uiso 1 1 calc R U . . .
H39B H 0.508170 0.609373 0.428263 0.045 Uiso 1 1 calc R U . . .
C51 C 0.9751(3) 0.61817(19) 0.9166(2) 0.0466(12) Uani 1 1 d . . . . .
C40 C 0.5799(2) 0.60824(18) 0.3745(2) 0.0401(11) Uani 1 1 d . . . . .
H40 H 0.626368 0.604467 0.383520 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7985(3) 0.15962(18) 0.4117(2) 0.0470(12) Uani 1 1 d . . . . .
H2A H 0.834933 0.141773 0.407293 0.056 Uiso 1 1 calc R U . . .
C1 C 0.7441(3) 0.13674(19) 0.4192(3) 0.0487(13) Uani 1 1 d . . . . .
H1 H 0.743765 0.102835 0.419149 0.058 Uiso 1 1 calc R U . . .
C36 C 0.7521(2) 0.58727(17) 0.3576(2) 0.0429(11) Uani 1 1 d . . . . .
H36 H 0.708086 0.592869 0.337562 0.052 Uiso 1 1 calc R U . . .
C52 C 0.9432(3) 0.61131(19) 0.9651(2) 0.0511(13) Uani 1 1 d . . . . .
C50 C 0.3033(2) 0.5345(2) 0.7951(2) 0.0502(13) Uani 1 1 d . . . . .
H50A H 0.297327 0.502661 0.811673 0.075 Uiso 1 1 calc R U . . .
H50B H 0.269424 0.541347 0.761297 0.075 Uiso 1 1 calc R U . . .
H50C H 0.302945 0.558349 0.827740 0.075 Uiso 1 1 calc R U . . .
C32 C 0.8550(3) 0.3351(2) 0.2844(2) 0.0522(13) Uani 1 1 d . . . . .
H32 H 0.882368 0.313536 0.313047 0.063 Uiso 1 1 calc R U . . .
C42 C 0.5542(3) 0.5686(2) 0.3313(2) 0.0550(14) Uani 1 1 d . . . . .
H42A H 0.559539 0.537943 0.353066 0.082 Uiso 1 1 calc R U . . .
H42B H 0.576752 0.567871 0.295776 0.082 Uiso 1 1 calc R U . . .
H42C H 0.509667 0.574175 0.317160 0.082 Uiso 1 1 calc R U . . .
C43 C 0.4953(3) 0.6571(2) 0.6360(3) 0.0590(15) Uani 1 1 d D U . . .
H43A H 0.453977 0.659816 0.609787 0.071 Uiso 0.53(2) 1 calc R U P A 1
H43B H 0.527906 0.667543 0.611710 0.071 Uiso 0.53(2) 1 calc R U P A 1
H43C H 0.473(7) 0.670(5) 0.588(7) 0.071 Uiso 0.47(2) 1 d . U P A 2
H43D H 0.532(7) 0.669(5) 0.632(7) 0.071 Uiso 0.47(2) 1 d . U P A 2
C56 C 0.9376(3) 0.6184(2) 0.8578(3) 0.0583(15) Uani 1 1 d . . . . .
C55 C 0.8742(3) 0.6128(2) 0.8504(3) 0.0608(15) Uani 1 1 d . . . . .
C53 C 0.8791(3) 0.6062(2) 0.9581(3) 0.0564(15) Uani 1 1 d . . . . .
C41 C 0.5660(4) 0.6566(2) 0.3458(3) 0.0666(18) Uani 1 1 d . . . . .
H41A H 0.520744 0.659998 0.333362 0.100 Uiso 1 1 calc R U . . .
H41B H 0.587150 0.659827 0.309549 0.100 Uiso 1 1 calc R U . . .
H41C H 0.580875 0.681486 0.375853 0.100 Uiso 1 1 calc R U . . .
C49 C 0.3767(3) 0.5841(2) 0.7425(3) 0.0602(16) Uani 1 1 d . . . . .
H49A H 0.373084 0.609529 0.772468 0.090 Uiso 1 1 calc R U . . .
H49B H 0.345391 0.589017 0.705881 0.090 Uiso 1 1 calc R U . . .
H49C H 0.418606 0.584788 0.730669 0.090 Uiso 1 1 calc R U . . .
C54 C 0.8433(3) 0.6069(2) 0.9001(3) 0.0574(15) Uani 1 1 d . . . . .
C38 C 0.7616(3) 0.6121(2) 0.4188(3) 0.0694(18) Uani 1 1 d . . . . .
H38A H 0.804761 0.607421 0.438818 0.104 Uiso 1 1 calc R U . . .
H38B H 0.732807 0.598805 0.444887 0.104 Uiso 1 1 calc R U . . .
H38C H 0.753352 0.646279 0.412652 0.104 Uiso 1 1 calc R U . . .
C27 C 0.9102(3) 0.2119(2) 0.4086(3) 0.0587(15) Uani 1 1 d . . . . .
H27A H 0.911490 0.193189 0.370590 0.070 Uiso 1 1 calc R U . . .
H27B H 0.915615 0.189645 0.444070 0.070 Uiso 1 1 calc R U . . .
C34 C 0.8933(3) 0.3553(3) 0.2384(3) 0.0660(17) Uani 1 1 d . . . . .
H34A H 0.910498 0.329134 0.216590 0.099 Uiso 1 1 calc R U . . .
H34B H 0.927525 0.374542 0.260118 0.099 Uiso 1 1 calc R U . . .
H34C H 0.866650 0.375396 0.208748 0.099 Uiso 1 1 calc R U . . .
C37 C 0.7966(3) 0.6059(2) 0.3140(3) 0.0666(17) Uani 1 1 d . . . . .
H37A H 0.786425 0.639203 0.303219 0.100 Uiso 1 1 calc R U . . .
H37B H 0.791654 0.586464 0.276456 0.100 Uiso 1 1 calc R U . . .
H37C H 0.839891 0.603801 0.334748 0.100 Uiso 1 1 calc R U . . .
C44 C 0.4971(10) 0.6876(6) 0.6937(6) 0.080(3) Uani 0.53(2) 1 d D U P A 1
H44 H 0.466803 0.671597 0.717276 0.096 Uiso 0.53(2) 1 calc R U P A 1
C33 C 0.8011(5) 0.3066(3) 0.2530(3) 0.106(3) Uani 1 1 d . . . . .
H33A H 0.766871 0.328121 0.236703 0.159 Uiso 1 1 calc R U . . .
H33B H 0.786717 0.284585 0.282702 0.159 Uiso 1 1 calc R U . . .
H33C H 0.814239 0.288328 0.219087 0.159 Uiso 1 1 calc R U . . .
C28 C 0.9617(3) 0.2479(2) 0.4163(4) 0.0709(18) Uani 1 1 d . . . . .
H28 H 0.956757 0.268720 0.378856 0.085 Uiso 1 1 calc R U . . .
C29 C 0.9587(5) 0.2789(4) 0.4714(5) 0.119(4) Uani 1 1 d . . . . .
H29A H 0.930596 0.305814 0.459642 0.178 Uiso 1 1 calc R U . . .
H29B H 1.000651 0.290910 0.487089 0.178 Uiso 1 1 calc R U . . .
H29C H 0.943053 0.260170 0.503615 0.178 Uiso 1 1 calc R U . . .
C45 C 0.4640(12) 0.7369(6) 0.6720(11) 0.093(5) Uani 0.53(2) 1 d D U P A 1
H45A H 0.486887 0.752428 0.642176 0.140 Uiso 0.53(2) 1 calc R U P A 1
H45B H 0.463878 0.757801 0.707864 0.140 Uiso 0.53(2) 1 calc R U P A 1
H45C H 0.420854 0.730820 0.652793 0.140 Uiso 0.53(2) 1 calc R U P A 1
C30 C 1.0249(4) 0.2214(3) 0.4204(6) 0.112(3) Uani 1 1 d . . . . .
H30A H 1.059226 0.244227 0.430126 0.167 Uiso 1 1 calc R U . . .
H30B H 1.027755 0.205949 0.380878 0.167 Uiso 1 1 calc R U . . .
H30C H 1.027624 0.197139 0.452942 0.167 Uiso 1 1 calc R U . . .
C46 C 0.5579(11) 0.6853(7) 0.7362(8) 0.102(5) Uani 0.53(2) 1 d D U P A 1
H46A H 0.563579 0.653153 0.753890 0.153 Uiso 0.53(2) 1 calc R U P A 1
H46B H 0.557679 0.708621 0.769423 0.153 Uiso 0.53(2) 1 calc R U P A 1
H46C H 0.592248 0.692474 0.713194 0.153 Uiso 0.53(2) 1 calc R U P A 1
C44A C 0.4728(11) 0.6858(6) 0.6886(7) 0.080(3) Uani 0.47(2) 1 d D U P A 2
H44A H 0.427450 0.680787 0.691050 0.095 Uiso 0.47(2) 1 calc R U P A 2
C45A C 0.4881(14) 0.7403(6) 0.6681(12) 0.095(5) Uani 0.47(2) 1 d D U P A 2
H45D H 0.529500 0.741082 0.655069 0.142 Uiso 0.47(2) 1 calc R U P A 2
H45E H 0.487488 0.761905 0.703068 0.142 Uiso 0.47(2) 1 calc R U P A 2
H45F H 0.456473 0.750350 0.633765 0.142 Uiso 0.47(2) 1 calc R U P A 2
C46A C 0.5146(14) 0.6764(7) 0.7498(7) 0.096(5) Uani 0.47(2) 1 d D U P A 2
H46D H 0.495275 0.652016 0.772866 0.144 Uiso 0.47(2) 1 calc R U P A 2
H46E H 0.519813 0.705931 0.773876 0.144 Uiso 0.47(2) 1 calc R U P A 2
H46F H 0.555520 0.665104 0.741853 0.144 Uiso 0.47(2) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
Se Se -0.7943 1.1372 '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
N5 Se1 N6 94.72(15) . . ?
C10 O4 C35 116.4(3) . . ?
C24 O9 C47 117.3(3) . . ?
C17 O8 C43 118.8(4) . . ?
C15 O6 C39 118.3(3) . . ?
C8 O3 C31 118.4(4) . . ?
C13 N3 H3 117.2 . . ?
C13 N3 C11 125.6(4) . . ?
C11 N3 H3 117.2 . . ?
C62 O2 C27 117.2(4) . . ?
C18 N4 H4 118.1 . . ?
C20 N4 H4 118.1 . . ?
C20 N4 C18 123.7(3) . . ?
C6 N2 H2 116.3 . . ?
C6 N2 C4 127.4(4) . . ?
C4 N2 H2 116.3 . . ?
C21 N5 Se1 105.9(3) . . ?
C19 C14 C13 114.9(4) . . ?
C19 C14 C15 117.6(4) . . ?
C15 C14 C13 127.4(4) . . ?
C26 N6 Se1 105.8(3) . . ?
C1 N1 C5 118.1(5) . . ?
O4 C10 C9 122.7(4) . . ?
O4 C10 C11 116.2(4) . . ?
C9 C10 C11 121.1(4) . . ?
O9 C24 C23 114.6(3) . . ?
C25 C24 O9 123.0(4) . . ?
C25 C24 C23 122.3(4) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 C14 122.3(4) . . ?
C18 C19 H19 118.8 . . ?
C24 C23 C20 126.8(4) . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 C20 114.6(3) . . ?
O5 C13 N3 123.6(4) . . ?
O5 C13 C14 119.4(4) . . ?
N3 C13 C14 116.8(4) . . ?
C19 C18 N4 121.9(4) . . ?
C17 C18 N4 119.2(4) . . ?
C17 C18 C19 118.8(4) . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
O3 C8 C7 116.7(4) . . ?
O3 C8 C9 122.3(4) . . ?
C9 C8 C7 121.0(4) . . ?
C8 C7 C6 126.8(4) . . ?
C12 C7 C8 117.7(4) . . ?
C12 C7 C6 115.5(4) . . ?
O1 C6 N2 121.4(4) . . ?
O1 C6 C7 120.6(4) . . ?
N2 C6 C7 118.0(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.7(4) . . ?
C26 C25 H25 120.6 . . ?
N5 C21 C22 123.8(4) . . ?
N5 C21 C26 116.7(3) . . ?
C22 C21 C26 119.5(4) . . ?
O6 C15 C14 116.0(4) . . ?
O6 C15 C16 123.4(4) . . ?
C16 C15 C14 120.6(4) . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C4 123.3(5) . . ?
C4 C5 H5 118.4 . . ?
C10 C11 N3 118.0(4) . . ?
C12 C11 N3 124.0(4) . . ?
C12 C11 C10 118.0(4) . . ?
N6 C26 C25 123.5(4) . . ?
N6 C26 C21 116.9(4) . . ?
C25 C26 C21 119.6(4) . . ?
O8 C17 C18 115.7(4) . . ?
O8 C17 C16 123.8(4) . . ?
C18 C17 C16 120.5(4) . . ?
C7 C12 H12 118.7 . . ?
C11 C12 C7 122.5(4) . . ?
C11 C12 H12 118.7 . . ?
N2 C4 C62 117.6(4) . . ?
C5 C4 N2 124.7(5) . . ?
C5 C4 C62 117.7(4) . . ?
O7 C20 N4 122.9(4) . . ?
O7 C20 C23 119.1(4) . . ?
N4 C20 C23 118.0(4) . . ?
O2 C62 C4 115.9(4) . . ?
O2 C62 C2 125.7(5) . . ?
C2 C62 C4 118.3(5) . . ?
O4 C35 H35A 109.7 . . ?
O4 C35 H35B 109.7 . . ?
O4 C35 C36 110.0(4) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
O9 C47 H47A 110.0 . . ?
O9 C47 H47B 110.0 . . ?
O9 C47 C48 108.4(3) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
C47 C48 H48 108.5 . . ?
C47 C48 C50 108.0(4) . . ?
C50 C48 H48 108.5 . . ?
C49 C48 C47 111.4(4) . . ?
C49 C48 H48 108.5 . . ?
C49 C48 C50 112.0(4) . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
O3 C31 H31A 109.8 . . ?
O3 C31 H31B 109.8 . . ?
O3 C31 C32 109.2(4) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
O6 C39 H39A 110.2 . . ?
O6 C39 H39B 110.2 . . ?
O6 C39 C40 107.5(4) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
C52 C51 I1 124.3(4) . . ?
C52 C51 C56 115.0(5) . . ?
C56 C51 I1 120.6(4) . . ?
C39 C40 H40 108.1 . . ?
C42 C40 C39 112.0(4) . . ?
C42 C40 H40 108.1 . . ?
C41 C40 C39 108.9(4) . . ?
C41 C40 H40 108.1 . . ?
C41 C40 C42 111.5(4) . . ?
C62 C2 H2A 120.3 . . ?
C1 C2 C62 119.3(5) . . ?
C1 C2 H2A 120.3 . . ?
N1 C1 C2 123.3(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C35 C36 H36 108.4 . . ?
C35 C36 C37 107.5(4) . . ?
C38 C36 C35 111.6(5) . . ?
C38 C36 H36 108.4 . . ?
C38 C36 C37 112.5(5) . . ?
C37 C36 H36 108.4 . . ?
F3 C52 C51 118.8(6) . . ?
F3 C52 C53 118.2(5) . . ?
C51 C52 C53 122.9(6) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C31 C32 H32 108.3 . . ?
C31 C32 C34 108.0(5) . . ?
C31 C32 C33 112.6(6) . . ?
C34 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
C33 C32 C34 111.2(5) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 110.4 . . ?
O8 C43 H43B 110.4 . . ?
O8 C43 H43C 127(7) . . ?
O8 C43 H43D 106(10) . . ?
O8 C43 C44 106.5(7) . . ?
O8 C43 C44A 108.1(8) . . ?
H43A C43 H43B 108.6 . . ?
H43C C43 H43D 93(10) . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C44A C43 H43C 113(7) . . ?
C44A C43 H43D 106(10) . . ?
F1 C56 C51 118.6(5) . . ?
F1 C56 C55 119.1(5) . . ?
C55 C56 C51 122.4(5) . . ?
F2 C55 C56 118.7(5) . . ?
F2 C55 C54 120.0(6) . . ?
C56 C55 C54 121.3(6) . . ?
F4 C53 C52 117.7(6) . . ?
F4 C53 C54 121.3(6) . . ?
C52 C53 C54 121.1(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C54 I2 121.4(5) . . ?
C55 C54 C53 117.2(6) . . ?
C53 C54 I2 121.3(4) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C27 H27A 109.7 . . ?
O2 C27 H27B 109.7 . . ?
O2 C27 C28 109.7(5) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C44 H44 104.0 . . ?
C43 C44 C45 106.5(12) . . ?
C45 C44 H44 104.0 . . ?
C46 C44 C43 114.0(12) . . ?
C46 C44 H44 104.0 . . ?
C46 C44 C45 122.5(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C28 H28 108.3 . . ?
C27 C28 C29 111.1(6) . . ?
C27 C28 C30 108.6(6) . . ?
C29 C28 H28 108.3 . . ?
C29 C28 C30 112.1(8) . . ?
C30 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C44A H44A 112.7 . . ?
C43 C44A C45A 100.4(14) . . ?
C45A C44A H44A 112.7 . . ?
C46A C44A C43 110.8(13) . . ?
C46A C44A H44A 112.7 . . ?
C46A C44A C45A 106.6(16) . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C51 2.090(6) . ?
I2 C54 2.062(6) . ?
Se1 N5 1.795(3) . ?
Se1 N6 1.800(3) . ?
O4 C10 1.372(5) . ?
O4 C35 1.443(5) . ?
O5 C13 1.226(5) . ?
O9 C24 1.367(5) . ?
O9 C47 1.449(5) . ?
O8 C17 1.369(5) . ?
O8 C43 1.429(7) . ?
O7 C20 1.230(5) . ?
O6 C15 1.368(5) . ?
O6 C39 1.432(5) . ?
O3 C8 1.376(5) . ?
O3 C31 1.441(6) . ?
F3 C52 1.349(7) . ?
N3 H3 0.8800 . ?
N3 C13 1.357(5) . ?
N3 C11 1.420(5) . ?
O1 C6 1.230(6) . ?
O2 C62 1.349(6) . ?
O2 C27 1.456(7) . ?
N4 H4 0.8800 . ?
N4 C18 1.428(5) . ?
N4 C20 1.336(5) . ?
F1 C56 1.342(6) . ?
N2 H2 0.8800 . ?
N2 C6 1.358(6) . ?
N2 C4 1.396(6) . ?
N5 C21 1.336(5) . ?
C14 C19 1.388(5) . ?
C14 C13 1.502(6) . ?
C14 C15 1.409(6) . ?
N6 C26 1.330(5) . ?
N1 C5 1.343(6) . ?
N1 C1 1.324(7) . ?
C10 C9 1.386(6) . ?
C10 C11 1.405(6) . ?
C24 C23 1.459(6) . ?
C24 C25 1.363(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(6) . ?
F4 C53 1.331(6) . ?
C23 C22 1.363(6) . ?
C23 C20 1.514(5) . ?
F2 C55 1.341(7) . ?
C18 C17 1.380(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.408(5) . ?
C8 C7 1.406(6) . ?
C8 C9 1.384(6) . ?
C7 C6 1.482(6) . ?
C7 C12 1.398(6) . ?
C9 H9 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.424(6) . ?
C21 C26 1.443(6) . ?
C15 C16 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(7) . ?
C11 C12 1.382(6) . ?
C17 C16 1.397(6) . ?
C12 H12 0.9500 . ?
C4 C62 1.411(7) . ?
C62 C2 1.383(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.507(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.520(6) . ?
C48 H48 1.0000 . ?
C48 C50 1.527(7) . ?
C48 C49 1.508(8) . ?
C16 H16 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.489(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.524(6) . ?
C51 C52 1.365(7) . ?
C51 C56 1.417(8) . ?
C40 H40 1.0000 . ?
C40 C42 1.512(7) . ?
C40 C41 1.506(7) . ?
C2 H2A 0.9500 . ?
C2 C1 1.371(8) . ?
C1 H1 0.9500 . ?
C36 H36 1.0000 . ?
C36 C38 1.498(8) . ?
C36 C37 1.545(7) . ?
C52 C53 1.379(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C34 1.507(8) . ?
C32 C33 1.495(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 1.15(15) . ?
C43 H43D 0.89(15) . ?
C43 C44 1.522(12) . ?
C43 C44A 1.545(14) . ?
C56 C55 1.365(9) . ?
C55 C54 1.372(8) . ?
C53 C54 1.388(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.495(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.597(16) . ?
C44 C46 1.495(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.497(12) . ?
C28 C30 1.546(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44A H44A 1.0000 . ?
C44A C45A 1.638(19) . ?
C44A C46A 1.524(19) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
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
I1 C51 C52 F3 -4.3(7) . . . . ?
I1 C51 C52 C53 175.4(4) . . . . ?
I1 C51 C56 F1 3.4(8) . . . . ?
I1 C51 C56 C55 -176.4(5) . . . . ?
Se1 N5 C21 C22 179.8(3) . . . . ?
Se1 N5 C21 C26 0.8(5) . . . . ?
Se1 N6 C26 C25 179.9(4) . . . . ?
Se1 N6 C26 C21 1.2(5) . . . . ?
O4 C10 C9 C8 -178.0(4) . . . . ?
O4 C10 C11 N3 -5.1(5) . . . . ?
O4 C10 C11 C12 176.3(4) . . . . ?
O4 C35 C36 C38 60.8(6) . . . . ?
O4 C35 C36 C37 -175.3(4) . . . . ?
O9 C24 C23 C22 -179.0(4) . . . . ?
O9 C24 C23 C20 1.0(6) . . . . ?
O9 C24 C25 C26 -179.7(4) . . . . ?
O9 C47 C48 C50 172.2(4) . . . . ?
O9 C47 C48 C49 -64.4(5) . . . . ?
O8 C17 C16 C15 177.6(4) . . . . ?
O8 C43 C44 C45 -162.3(16) . . . . ?
O8 C43 C44 C46 59.6(17) . . . . ?
O8 C43 C44A C45A 159.8(15) . . . . ?
O8 C43 C44A C46A 47.4(16) . . . . ?
O6 C15 C16 C17 -175.0(4) . . . . ?
O6 C39 C40 C42 59.8(6) . . . . ?
O6 C39 C40 C41 -176.3(5) . . . . ?
O3 C8 C7 C6 -3.8(7) . . . . ?
O3 C8 C7 C12 179.4(4) . . . . ?
O3 C8 C9 C10 179.3(4) . . . . ?
O3 C31 C32 C34 -179.2(5) . . . . ?
O3 C31 C32 C33 57.7(7) . . . . ?
F3 C52 C53 F4 0.7(8) . . . . ?
F3 C52 C53 C54 -179.0(5) . . . . ?
N3 C11 C12 C7 -176.4(4) . . . . ?
O2 C62 C2 C1 178.8(5) . . . . ?
O2 C27 C28 C29 56.0(9) . . . . ?
O2 C27 C28 C30 179.7(6) . . . . ?
N4 C18 C17 O8 -4.1(6) . . . . ?
N4 C18 C17 C16 175.7(4) . . . . ?
F1 C56 C55 F2 0.6(10) . . . . ?
F1 C56 C55 C54 -179.4(6) . . . . ?
N2 C4 C62 O2 2.4(6) . . . . ?
N2 C4 C62 C2 -179.1(4) . . . . ?
N5 Se1 N6 C26 -0.7(3) . . . . ?
N5 C21 C26 N6 -1.4(6) . . . . ?
N5 C21 C26 C25 179.9(4) . . . . ?
C14 C19 C18 N4 -173.1(4) . . . . ?
C14 C19 C18 C17 5.4(6) . . . . ?
C14 C15 C16 C17 4.9(7) . . . . ?
N6 Se1 N5 C21 0.0(3) . . . . ?
N1 C5 C4 N2 179.1(4) . . . . ?
N1 C5 C4 C62 0.0(7) . . . . ?
C10 O4 C35 C36 175.9(4) . . . . ?
C10 C11 C12 C7 2.0(6) . . . . ?
C24 O9 C47 C48 179.3(4) . . . . ?
C24 C23 C22 C21 -0.7(6) . . . . ?
C24 C23 C20 O7 -164.1(4) . . . . ?
C24 C23 C20 N4 17.8(6) . . . . ?
C24 C25 C26 N6 179.1(4) . . . . ?
C24 C25 C26 C21 -2.3(6) . . . . ?
C19 C14 C13 O5 23.2(6) . . . . ?
C19 C14 C13 N3 -153.1(4) . . . . ?
C19 C14 C15 O6 177.4(4) . . . . ?
C19 C14 C15 C16 -2.4(6) . . . . ?
C19 C18 C17 O8 177.4(4) . . . . ?
C19 C18 C17 C16 -2.9(7) . . . . ?
F4 C53 C54 I2 1.1(8) . . . . ?
F4 C53 C54 C55 -179.7(6) . . . . ?
C23 C24 C25 C26 2.4(7) . . . . ?
C23 C22 C21 N5 -178.3(4) . . . . ?
C23 C22 C21 C26 0.7(6) . . . . ?
C13 N3 C11 C10 -161.8(4) . . . . ?
C13 N3 C11 C12 16.7(7) . . . . ?
C13 C14 C19 C18 176.2(4) . . . . ?
C13 C14 C15 O6 -1.4(6) . . . . ?
C13 C14 C15 C16 178.8(4) . . . . ?
F2 C55 C54 I2 -1.5(9) . . . . ?
F2 C55 C54 C53 179.2(6) . . . . ?
C18 N4 C20 O7 -3.6(7) . . . . ?
C18 N4 C20 C23 174.4(4) . . . . ?
C18 C17 C16 C15 -2.2(7) . . . . ?
C22 C23 C20 O7 15.8(6) . . . . ?
C22 C23 C20 N4 -162.3(4) . . . . ?
C22 C21 C26 N6 179.5(4) . . . . ?
C22 C21 C26 C25 0.8(6) . . . . ?
C8 O3 C31 C32 -158.6(5) . . . . ?
C8 C7 C6 O1 -164.3(5) . . . . ?
C8 C7 C6 N2 17.9(7) . . . . ?
C8 C7 C12 C11 0.9(7) . . . . ?
C7 C8 C9 C10 1.5(7) . . . . ?
C6 N2 C4 C5 6.7(8) . . . . ?
C6 N2 C4 C62 -174.3(4) . . . . ?
C6 C7 C12 C11 -176.2(4) . . . . ?
C9 C10 C11 N3 175.2(4) . . . . ?
C9 C10 C11 C12 -3.3(6) . . . . ?
C9 C8 C7 C6 174.1(4) . . . . ?
C9 C8 C7 C12 -2.7(6) . . . . ?
C25 C24 C23 C22 -0.9(6) . . . . ?
C25 C24 C23 C20 179.1(4) . . . . ?
C15 O6 C39 C40 172.4(4) . . . . ?
C15 C14 C19 C18 -2.8(6) . . . . ?
C15 C14 C13 O5 -158.0(4) . . . . ?
C15 C14 C13 N3 25.7(6) . . . . ?
C5 N1 C1 C2 0.9(8) . . . . ?
C5 C4 C62 O2 -178.6(4) . . . . ?
C5 C4 C62 C2 0.0(7) . . . . ?
C11 N3 C13 O5 -7.9(7) . . . . ?
C11 N3 C13 C14 168.2(4) . . . . ?
C11 C10 C9 C8 1.6(6) . . . . ?
C17 O8 C43 C44 -156.9(10) . . . . ?
C17 O8 C43 C44A -177.4(10) . . . . ?
C12 C7 C6 O1 12.5(7) . . . . ?
C12 C7 C6 N2 -165.3(4) . . . . ?
C4 N2 C6 O1 3.4(8) . . . . ?
C4 N2 C6 C7 -178.7(4) . . . . ?
C4 C62 C2 C1 0.4(7) . . . . ?
C20 N4 C18 C19 41.0(6) . . . . ?
C20 N4 C18 C17 -137.5(4) . . . . ?
C20 C23 C22 C21 179.3(4) . . . . ?
C62 O2 C27 C28 -166.6(5) . . . . ?
C62 C2 C1 N1 -0.9(8) . . . . ?
C35 O4 C10 C9 1.8(6) . . . . ?
C35 O4 C10 C11 -177.8(4) . . . . ?
C47 O9 C24 C23 174.7(4) . . . . ?
C47 O9 C24 C25 -3.4(6) . . . . ?
C31 O3 C8 C7 163.9(4) . . . . ?
C31 O3 C8 C9 -14.0(7) . . . . ?
C39 O6 C15 C14 178.0(4) . . . . ?
C39 O6 C15 C16 -2.2(6) . . . . ?
C51 C52 C53 F4 -179.0(5) . . . . ?
C51 C52 C53 C54 1.3(9) . . . . ?
C51 C56 C55 F2 -179.6(6) . . . . ?
C51 C56 C55 C54 0.4(11) . . . . ?
C1 N1 C5 C4 -0.5(7) . . . . ?
C52 C51 C56 F1 -179.4(6) . . . . ?
C52 C51 C56 C55 0.8(9) . . . . ?
C52 C53 C54 I2 -179.3(4) . . . . ?
C52 C53 C54 C55 0.0(9) . . . . ?
C43 O8 C17 C18 171.0(5) . . . . ?
C43 O8 C17 C16 -8.8(7) . . . . ?
C56 C51 C52 F3 178.7(5) . . . . ?
C56 C51 C52 C53 -1.7(8) . . . . ?
C56 C55 C54 I2 178.4(5) . . . . ?
C56 C55 C54 C53 -0.8(10) . . . . ?
C27 O2 C62 C4 169.2(4) . . . . ?
C27 O2 C62 C2 -9.2(7) . . . . ?
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 0.250 0.250 -0.962 911.2 352.0 '8.25 CH2Cl2'
2 -0.250 0.750 -0.603 911.2 352.0 '8.25 CH2Cl2'
3 0.155 0.700 0.253 23.1 0.0 ?
4 0.155 0.800 0.753 23.1 0.0 ?
5 0.345 0.700 0.747 23.1 0.0 ?
6 0.345 0.800 0.247 23.1 0.0 ?
7 0.655 0.200 0.753 23.1 0.0 ?
8 0.655 0.300 0.253 23.1 0.0 ?
9 0.845 0.200 0.247 23.1 0.0 ?
10 0.845 0.300 0.747 23.1 0.0 ?
