#------------------------------------------------------------------------------
#$Date: 2023-04-27 01:59:18 +0300 (Thu, 27 Apr 2023) $
#$Revision: 282863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712875.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_7712875
loop_
_publ_author_name
'Zhong, Wanying'
'Wang, Zhantao'
'Yu, Wei-Dong'
'Wang, Ning'
'Fu, Fan'
'Wang, Jun'
'Zhao, He'
'Liu, Die'
'Jiang, Zhilong'
'Wang, Pingshan'
'Chen, Mingzhao'
_publ_section_title
;
 Bi-directional geometric constraints in the construction of giant
 dual-rim nanorings
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00897E
_journal_year                    2023
_chemical_formula_moiety         'C64 H45 Br2 N7'
_chemical_formula_sum            'C64 H42 Br2 N7'
_chemical_formula_weight         1068.86
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.4560(16)
_cell_angle_beta                 98.3563(16)
_cell_angle_gamma                107.5337(16)
_cell_formula_units_Z            2
_cell_length_a                   11.3268(2)
_cell_length_b                   15.5229(3)
_cell_length_c                   17.3816(3)
_cell_measurement_reflns_used    26413
_cell_measurement_temperature    99.93(18)
_cell_measurement_theta_max      30.8080
_cell_measurement_theta_min      2.2970
_cell_volume                     2786.40(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.93(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  27.00   0.50    9.05    --    4.36 -76.00  -9.00   50
  2  ω    -46.00 -12.00   0.50    9.05    --    4.36 -76.00  -9.00   68
  3  ω     17.00  52.00   0.50    9.05    --    4.36  76.00 117.00   70
  4  ω    -28.00  39.00   0.50    9.05    --   -6.08  76.00 117.00  134
  5  ω    -11.00  27.00   0.50    9.05    --   -6.08 -99.00 150.00   76
  6  ω    -15.00  26.00   0.50    9.05    --   -6.08 -99.00-150.00   82
  7  ω    -19.00  68.00   0.50    9.05    --   -6.08  32.00 -22.11  174
  8  ω    -17.00  27.00   0.50    9.05    --   -6.08 -99.00   0.00   88
  9  ω    -19.00   7.00   0.50    9.05    --   -6.08  34.00 124.50   52
 10  ω     19.00  67.00   0.50    9.05    --   -6.08  34.00 124.50   96
 11  ω    -50.00  -8.00   0.50    9.05    --   -6.08 117.00 -44.68   84
 12  ω    -19.00  65.00   0.50    9.05    --   -6.08  33.00  57.79  168
 13  ω    -19.00  68.00   0.50    9.05    --   -6.08  34.00-157.97  174
 14  ω    -19.00  50.00   0.50    9.05    --   -6.08  19.00 -60.00  138
 15  ω    -79.00 -24.00   0.50    9.05    --   -6.08 -76.00  -9.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451830000
_diffrn_orient_matrix_UB_12      -0.0103889000
_diffrn_orient_matrix_UB_13      -0.0210920000
_diffrn_orient_matrix_UB_21      -0.0165058000
_diffrn_orient_matrix_UB_22      0.0235772000
_diffrn_orient_matrix_UB_23      -0.0286319000
_diffrn_orient_matrix_UB_31      0.0470885000
_diffrn_orient_matrix_UB_32      0.0423656000
_diffrn_orient_matrix_UB_33      0.0235961000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            75324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.896
_diffrn_reflns_theta_min         2.291
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         14885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0648P)²+0.4612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10873
_reflns_number_total             14885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00897e2.cif
_cod_data_source_block           exp_1899_zwy_197_auto
_cod_original_cell_volume        2786.38(9)
_cod_database_code               7712875
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H Br Cl N Ru'
_chemical_oxdiff_usercomment     zwy_197
_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   0.929
_shelx_estimated_absorpt_t_min   0.841
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C13(H13), C19(H19), C23(H23), C25(H25), C26(H26),
 C29(H29), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C43(H43), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
 C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60)
2.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 147 electrons were 
found in a volume of 520Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[CH3OH] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
_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 3.418
_oxdiff_exptl_absorpt_empirical_full_min 0.295
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
Br1 Br 0.70262(2) 0.05135(2) 0.57758(2) 0.03068(7) Uani 1 1 d . . . . .
Br2 Br 0.32066(2) 0.20540(2) 0.63603(2) 0.03284(7) Uani 1 1 d . . . . .
N1 N 0.56155(17) 0.25831(11) 0.40268(9) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.89330(16) 1.00662(11) 0.86255(10) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.52346(17) -0.41118(11) -0.10133(10) 0.0219(4) Uani 1 1 d . . . . .
N4 N 0.99062(17) 1.11946(11) 0.70808(10) 0.0219(4) Uani 1 1 d . . . . .
N5 N 0.77741(18) 0.82612(12) 0.96279(10) 0.0235(4) Uani 1 1 d . . . . .
N6 N 0.26265(17) -0.50775(11) -0.01135(10) 0.0199(3) Uani 1 1 d . . . . .
N7 N 0.01988(17) -0.52518(12) 0.10375(10) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.55137(18) 0.27384(13) 0.27431(11) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.46225(18) 0.08099(12) 0.20453(11) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.53087(18) 0.20919(13) 0.32187(11) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.52298(19) 0.24115(13) 0.19056(11) 0.0182(4) Uani 1 1 d . . . . .
H4 H 0.5335 0.2835 0.1574 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6172(2) 0.16203(14) 0.48627(12) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.5458(2) 0.21674(13) 0.46823(11) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.84632(18) 0.92046(13) 0.87251(11) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.42026(18) -0.02098(12) 0.16562(11) 0.0156(4) Uani 1 1 d . . . . .
C9 C 0.48676(19) 0.11304(13) 0.28843(11) 0.0167(4) Uani 1 1 d . . . . .
H9 H 0.4737 0.0705 0.3214 0.020 Uiso 1 1 calc R U . . .
C10 C 0.47910(19) 0.14549(13) 0.15694(11) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.4598 0.1227 0.1000 0.020 Uiso 1 1 calc R U . . .
C11 C 0.60152(19) 0.35370(13) 0.40740(12) 0.0177(4) Uani 1 1 d . . . . .
C12 C 0.4583(2) 0.23199(14) 0.51306(12) 0.0215(4) Uani 1 1 d . . . . .
C13 C 0.35462(19) -0.08767(13) 0.20164(11) 0.0183(4) Uani 1 1 d . . . . .
H13 H 0.3335 -0.0678 0.2515 0.022 Uiso 1 1 calc R U . . .
C14 C 0.34672(19) -0.21467(13) 0.09172(11) 0.0178(4) Uani 1 1 d . . . . .
C15 C 0.83568(19) 0.84677(13) 0.73467(11) 0.0180(4) Uani 1 1 d . . . . .
C16 C 0.81678(19) 0.91311(13) 0.95236(12) 0.0190(4) Uani 1 1 d . . . . .
C17 C 0.59739(19) 0.36630(13) 0.32908(11) 0.0171(4) Uani 1 1 d . . . . .
C18 C 0.4439(2) 0.19025(14) 0.57658(12) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.81922(19) 0.83938(13) 0.81130(12) 0.0193(4) Uani 1 1 d . . . . .
H19 H 0.7898 0.7797 0.8218 0.023 Uiso 1 1 calc R U . . .
C20 C 0.79954(19) 0.76220(13) 0.66625(12) 0.0190(4) Uani 1 1 d . . . . .
C21 C 0.6006(2) 0.12282(14) 0.55072(12) 0.0227(4) Uani 1 1 d . . . . .
C22 C 0.3551(2) -0.44268(13) -0.02985(12) 0.0199(4) Uani 1 1 d . . . . .
C23 C 0.31972(19) -0.18246(13) 0.16601(12) 0.0189(4) Uani 1 1 d . . . . .
H23 H 0.2767 -0.2264 0.1925 0.023 Uiso 1 1 calc R U . . .
C24 C 0.67786(19) 0.51927(13) 0.46402(12) 0.0185(4) Uani 1 1 d . . . . .
C25 C 0.4472(2) -0.05280(13) 0.09139(12) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.4911 -0.0088 0.0653 0.024 Uiso 1 1 calc R U . . .
C26 C 0.88423(19) 0.93664(13) 0.72415(12) 0.0197(4) Uani 1 1 d . . . . .
H26 H 0.8970 0.9450 0.6729 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3145(2) -0.31609(13) 0.05455(12) 0.0192(4) Uani 1 1 d . . . . .
C28 C 0.96615(18) 1.11046(13) 0.77994(12) 0.0181(4) Uani 1 1 d . . . . .
C29 C 0.4106(2) -0.14786(14) 0.05506(12) 0.0218(4) Uani 1 1 d . . . . .
H29 H 0.4294 -0.1677 0.0044 0.026 Uiso 1 1 calc R U . . .
C30 C 0.10036(19) -0.55192(13) 0.06294(11) 0.0198(4) Uani 1 1 d . . . . .
C31 C 0.7478(2) 0.88945(15) 1.09447(13) 0.0247(4) Uani 1 1 d . . . . .
C32 C 0.5145(2) 0.13571(14) 0.59699(12) 0.0234(4) Uani 1 1 d . . . . .
C33 C 0.8234(2) 0.99123(14) 1.01096(12) 0.0243(4) Uani 1 1 d . . . . .
H33 H 0.8513 1.0519 1.0022 0.029 Uiso 1 1 calc R U . . .
C34 C 0.64196(19) 0.42926(13) 0.47555(12) 0.0187(4) Uani 1 1 d . . . . .
H34 H 0.6449 0.4197 0.5280 0.022 Uiso 1 1 calc R U . . .
C35 C 0.1963(2) -0.47812(13) 0.03943(11) 0.0199(4) Uani 1 1 d . . . . .
C36 C 0.72126(19) 0.60258(13) 0.53432(12) 0.0188(4) Uani 1 1 d . . . . .
C37 C 0.3839(2) -0.34729(13) 0.00223(12) 0.0197(4) Uani 1 1 d . . . . .
H37 H 0.4508 -0.3034 -0.0116 0.024 Uiso 1 1 calc R U . . .
C38 C 0.0991(2) -0.64376(14) 0.04567(12) 0.0230(4) Uani 1 1 d . . . . .
H38 H 0.1569 -0.6607 0.0165 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2168(2) -0.38383(13) 0.07246(12) 0.0197(4) Uani 1 1 d . . . . .
H39 H 0.1652 -0.3660 0.1066 0.024 Uiso 1 1 calc R U . . .
C40 C 0.91396(19) 1.01428(13) 0.78960(12) 0.0181(4) Uani 1 1 d . . . . .
C41 C 0.8124(2) 0.68580(13) 0.53317(12) 0.0214(4) Uani 1 1 d . . . . .
H41 H 0.8490 0.6886 0.4875 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8510(2) 0.76478(14) 0.59752(12) 0.0222(4) Uani 1 1 d . . . . .
H42 H 0.9125 0.8208 0.5950 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9877(2) 1.18874(14) 0.84336(13) 0.0224(4) Uani 1 1 d . . . . .
H43 H 0.9710 1.1811 0.8941 0.027 Uiso 1 1 calc R U . . .
C44 C 0.4291(2) -0.47692(13) -0.08535(12) 0.0206(4) Uani 1 1 d . . . . .
C45 C 0.67069(19) 0.60040(13) 0.60272(12) 0.0204(4) Uani 1 1 d . . . . .
H45 H 0.6087 0.5445 0.6050 0.024 Uiso 1 1 calc R U . . .
C46 C 0.6716(2) 0.53204(13) 0.38595(12) 0.0209(4) Uani 1 1 d . . . . .
H46 H 0.6946 0.5937 0.3790 0.025 Uiso 1 1 calc R U . . .
C47 C 0.7096(2) 0.67864(13) 0.66753(12) 0.0204(4) Uani 1 1 d . . . . .
H47 H 0.6742 0.6752 0.7136 0.025 Uiso 1 1 calc R U . . .
C48 C 0.5705(2) -0.53186(15) -0.18885(12) 0.0251(4) Uani 1 1 d . . . . .
C49 C 1.0336(2) 1.20564(14) 0.69783(13) 0.0257(5) Uani 1 1 d . . . . .
H49 H 1.0496 1.2117 0.6467 0.031 Uiso 1 1 calc R U . . .
C50 C 0.7448(2) 0.81657(15) 1.03199(13) 0.0258(5) Uani 1 1 d . . . . .
H50 H 0.7172 0.7552 1.0393 0.031 Uiso 1 1 calc R U . . .
C51 C -0.0637(2) -0.59112(14) 0.12673(13) 0.0253(4) Uani 1 1 d . . . . .
H51 H -0.1218 -0.5728 0.1548 0.030 Uiso 1 1 calc R U . . .
C52 C 1.0332(2) 1.27683(14) 0.83157(13) 0.0258(5) Uani 1 1 d . . . . .
H52 H 1.0486 1.3304 0.8742 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6325(2) 0.45645(13) 0.31861(12) 0.0203(4) Uani 1 1 d . . . . .
H53 H 0.6299 0.4662 0.2662 0.024 Uiso 1 1 calc R U . . .
C54 C -0.0721(2) -0.68479(14) 0.11263(13) 0.0251(4) Uani 1 1 d . . . . .
C55 C 0.4022(2) -0.57163(14) -0.11860(13) 0.0254(5) Uani 1 1 d . . . . .
H55 H 0.3356 -0.6171 -0.1060 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5911(2) -0.43918(15) -0.15115(12) 0.0241(4) Uani 1 1 d . . . . .
H56 H 0.6584 -0.3924 -0.1617 0.029 Uiso 1 1 calc R U . . .
C57 C 0.6486(3) -0.55819(17) -0.24663(14) 0.0331(5) Uani 1 1 d . . . . .
H57A H 0.6793 -0.6067 -0.2320 0.050 Uiso 1 1 calc R U . . .
H57B H 0.7211 -0.5030 -0.2440 0.050 Uiso 1 1 calc R U . . .
H57C H 0.5961 -0.5820 -0.3014 0.050 Uiso 1 1 calc R U . . .
C58 C 0.4739(2) -0.59855(15) -0.17031(13) 0.0267(5) Uani 1 1 d . . . . .
H58 H 0.4570 -0.6631 -0.1933 0.032 Uiso 1 1 calc R U . . .
C59 C 0.0132(2) -0.70990(14) 0.07127(13) 0.0242(4) Uani 1 1 d . . . . .
H59 H 0.0125 -0.7725 0.0606 0.029 Uiso 1 1 calc R U . . .
C60 C 0.7885(2) 0.97848(15) 1.08215(13) 0.0275(5) Uani 1 1 d . . . . .
H60 H 0.7925 1.0309 1.1227 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7099(2) 0.87138(17) 1.17105(14) 0.0331(5) Uani 1 1 d . . . . .
H61A H 0.7026 0.8072 1.1724 0.050 Uiso 1 1 calc R U . . .
H61B H 0.6281 0.8800 1.1730 0.050 Uiso 1 1 calc R U . . .
H61C H 0.7746 0.9153 1.2175 0.050 Uiso 1 1 calc R U . . .
C62 C 1.0564(2) 1.28695(14) 0.75703(14) 0.0275(5) Uani 1 1 d . . . . .
C63 C -0.1663(2) -0.75318(17) 0.14250(16) 0.0366(6) Uani 1 1 d . . . . .
H63A H -0.1215 -0.7788 0.1796 0.055 Uiso 1 1 calc R U . . .
H63B H -0.2227 -0.8040 0.0968 0.055 Uiso 1 1 calc R U . . .
H63C H -0.2167 -0.7215 0.1707 0.055 Uiso 1 1 calc R U . . .
C64 C 1.1036(3) 1.38141(16) 0.74088(18) 0.0454(7) Uani 1 1 d . . . . .
H64A H 1.1105 1.3740 0.6846 0.068 Uiso 1 1 calc R U . . .
H64B H 1.1871 1.4175 0.7762 0.068 Uiso 1 1 calc R U . . .
H64C H 1.0440 1.4145 0.7514 0.068 Uiso 1 1 calc R U . . .
H12 H 0.408(2) 0.2698(17) 0.4988(14) 0.026(6) Uiso 1 1 d . . . . .
H5 H 0.671(2) 0.1511(16) 0.4559(14) 0.020(6) Uiso 1 1 d . . . . .
H18 H 0.503(3) 0.1123(19) 0.6461(17) 0.039(7) Uiso 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 0.0033 0.0016 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C3 N1 C6 125.04(15) . . ?
C11 N1 C3 108.60(15) . . ?
C11 N1 C6 126.23(15) . . ?
C7 N2 C40 117.64(16) . . ?
C56 N3 C44 117.95(17) . . ?
C49 N4 C28 118.07(17) . . ?
C50 N5 C16 117.53(18) . . ?
C35 N6 C22 117.76(16) . . ?
C51 N7 C30 117.14(17) . . ?
C3 C1 C17 106.86(16) . . ?
C4 C1 C3 119.47(17) . . ?
C4 C1 C17 133.64(18) . . ?
C9 C2 C8 120.19(17) . . ?
C9 C2 C10 119.89(16) . . ?
C10 C2 C8 119.92(16) . . ?
N1 C3 C1 108.79(16) . . ?
C9 C3 N1 128.96(17) . . ?
C9 C3 C1 122.25(17) . . ?
C1 C4 H4 120.8 . . ?
C10 C4 C1 118.49(18) . . ?
C10 C4 H4 120.8 . . ?
C6 C5 C21 118.6(2) . . ?
C6 C5 H5 120.3(16) . . ?
C21 C5 H5 121.1(16) . . ?
C5 C6 N1 119.73(18) . . ?
C5 C6 C12 121.20(19) . . ?
C12 C6 N1 119.07(18) . . ?
N2 C7 C16 116.99(17) . . ?
N2 C7 C19 123.18(18) . . ?
C19 C7 C16 119.77(17) . . ?
C13 C8 C2 121.79(17) . . ?
C13 C8 C25 117.81(17) . . ?
C25 C8 C2 120.40(17) . . ?
C2 C9 H9 121.1 . . ?
C3 C9 C2 117.83(17) . . ?
C3 C9 H9 121.1 . . ?
C2 C10 H10 119.0 . . ?
C4 C10 C2 122.02(17) . . ?
C4 C10 H10 119.0 . . ?
N1 C11 C17 108.97(16) . . ?
N1 C11 C34 128.99(17) . . ?
C34 C11 C17 122.03(17) . . ?
C6 C12 C18 118.1(2) . . ?
C6 C12 H12 120.0(15) . . ?
C18 C12 H12 121.9(15) . . ?
C8 C13 H13 119.4 . . ?
C23 C13 C8 121.19(18) . . ?
C23 C13 H13 119.4 . . ?
C23 C14 C27 121.64(18) . . ?
C29 C14 C23 117.60(17) . . ?
C29 C14 C27 120.70(17) . . ?
C19 C15 C20 121.27(17) . . ?
C19 C15 C26 117.33(17) . . ?
C26 C15 C20 121.38(18) . . ?
N5 C16 C7 115.94(17) . . ?
N5 C16 C33 122.14(18) . . ?
C33 C16 C7 121.84(18) . . ?
C11 C17 C1 106.78(16) . . ?
C53 C17 C1 133.84(18) . . ?
C53 C17 C11 119.37(17) . . ?
C12 C18 Br2 119.15(17) . . ?
C32 C18 Br2 118.42(15) . . ?
C32 C18 C12 122.4(2) . . ?
C7 C19 H19 120.3 . . ?
C15 C19 C7 119.46(18) . . ?
C15 C19 H19 120.3 . . ?
C42 C20 C15 121.45(18) . . ?
C47 C20 C15 120.54(18) . . ?
C47 C20 C42 117.97(17) . . ?
C5 C21 Br1 118.51(17) . . ?
C5 C21 C32 122.4(2) . . ?
C32 C21 Br1 119.11(16) . . ?
N6 C22 C37 122.42(19) . . ?
N6 C22 C44 117.01(17) . . ?
C37 C22 C44 120.55(18) . . ?
C13 C23 C14 121.18(18) . . ?
C13 C23 H23 119.4 . . ?
C14 C23 H23 119.4 . . ?
C34 C24 C36 120.32(17) . . ?
C34 C24 C46 120.26(17) . . ?
C46 C24 C36 119.42(17) . . ?
C8 C25 H25 119.5 . . ?
C29 C25 C8 121.02(18) . . ?
C29 C25 H25 119.5 . . ?
C15 C26 H26 120.2 . . ?
C15 C26 C40 119.53(18) . . ?
C40 C26 H26 120.2 . . ?
C37 C27 C14 120.84(18) . . ?
C37 C27 C39 117.44(17) . . ?
C39 C27 C14 121.69(18) . . ?
N4 C28 C40 117.55(16) . . ?
N4 C28 C43 121.42(18) . . ?
C43 C28 C40 121.02(18) . . ?
C14 C29 H29 119.4 . . ?
C25 C29 C14 121.18(18) . . ?
C25 C29 H29 119.4 . . ?
N7 C30 C35 117.34(17) . . ?
N7 C30 C38 122.08(19) . . ?
C38 C30 C35 120.53(19) . . ?
C50 C31 C61 121.1(2) . . ?
C60 C31 C50 116.17(19) . . ?
C60 C31 C61 122.7(2) . . ?
C18 C32 C21 117.33(19) . . ?
C18 C32 H18 117.0(17) . . ?
C21 C32 H18 125.5(17) . . ?
C16 C33 H33 120.7 . . ?
C60 C33 C16 118.66(19) . . ?
C60 C33 H33 120.7 . . ?
C11 C34 H34 121.1 . . ?
C24 C34 C11 117.85(18) . . ?
C24 C34 H34 121.1 . . ?
N6 C35 C30 116.42(17) . . ?
N6 C35 C39 123.39(19) . . ?
C39 C35 C30 120.14(18) . . ?
C41 C36 C24 120.95(18) . . ?
C45 C36 C24 121.14(17) . . ?
C45 C36 C41 117.90(17) . . ?
C22 C37 C27 120.04(18) . . ?
C22 C37 H37 120.0 . . ?
C27 C37 H37 120.0 . . ?
C30 C38 H38 120.3 . . ?
C59 C38 C30 119.5(2) . . ?
C59 C38 H38 120.3 . . ?
C27 C39 H39 120.5 . . ?
C35 C39 C27 118.91(19) . . ?
C35 C39 H39 120.5 . . ?
N2 C40 C26 122.74(18) . . ?
N2 C40 C28 116.73(16) . . ?
C26 C40 C28 120.49(17) . . ?
C36 C41 H41 119.3 . . ?
C42 C41 C36 121.42(19) . . ?
C42 C41 H41 119.3 . . ?
C20 C42 H42 119.8 . . ?
C41 C42 C20 120.42(19) . . ?
C41 C42 H42 119.8 . . ?
C28 C43 H43 120.3 . . ?
C52 C43 C28 119.40(19) . . ?
C52 C43 H43 120.3 . . ?
N3 C44 C22 116.28(17) . . ?
N3 C44 C55 121.89(19) . . ?
C55 C44 C22 121.84(19) . . ?
C36 C45 H45 119.5 . . ?
C47 C45 C36 121.04(18) . . ?
C47 C45 H45 119.5 . . ?
C24 C46 H46 119.3 . . ?
C53 C46 C24 121.44(18) . . ?
C53 C46 H46 119.3 . . ?
C20 C47 H47 119.4 . . ?
C45 C47 C20 121.24(19) . . ?
C45 C47 H47 119.4 . . ?
C56 C48 C57 121.8(2) . . ?
C58 C48 C56 116.2(2) . . ?
C58 C48 C57 122.01(19) . . ?
N4 C49 H49 117.8 . . ?
N4 C49 C62 124.3(2) . . ?
C62 C49 H49 117.8 . . ?
N5 C50 C31 125.2(2) . . ?
N5 C50 H50 117.4 . . ?
C31 C50 H50 117.4 . . ?
N7 C51 H51 117.5 . . ?
N7 C51 C54 125.0(2) . . ?
C54 C51 H51 117.5 . . ?
C43 C52 H52 120.2 . . ?
C43 C52 C62 119.69(19) . . ?
C62 C52 H52 120.2 . . ?
C17 C53 H53 120.5 . . ?
C46 C53 C17 119.03(18) . . ?
C46 C53 H53 120.5 . . ?
C51 C54 C63 121.4(2) . . ?
C59 C54 C51 116.42(19) . . ?
C59 C54 C63 122.2(2) . . ?
C44 C55 H55 120.6 . . ?
C58 C55 C44 118.8(2) . . ?
C58 C55 H55 120.6 . . ?
N3 C56 C48 124.8(2) . . ?
N3 C56 H56 117.6 . . ?
C48 C56 H56 117.6 . . ?
C48 C57 H57A 109.5 . . ?
C48 C57 H57B 109.5 . . ?
C48 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58 119.8 . . ?
C55 C58 C48 120.36(19) . . ?
C55 C58 H58 119.8 . . ?
C38 C59 C54 119.84(19) . . ?
C38 C59 H59 120.1 . . ?
C54 C59 H59 120.1 . . ?
C31 C60 H60 119.8 . . ?
C33 C60 C31 120.3(2) . . ?
C33 C60 H60 119.8 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C49 C62 C64 121.3(2) . . ?
C52 C62 C49 117.06(19) . . ?
C52 C62 C64 121.6(2) . . ?
C54 C63 H63A 109.5 . . ?
C54 C63 H63B 109.5 . . ?
C54 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Br1 C21 1.899(2) . ?
Br2 C18 1.895(2) . ?
N1 C3 1.396(2) . ?
N1 C6 1.424(2) . ?
N1 C11 1.393(2) . ?
N2 C7 1.339(3) . ?
N2 C40 1.344(3) . ?
N3 C44 1.342(3) . ?
N3 C56 1.331(3) . ?
N4 C28 1.343(3) . ?
N4 C49 1.336(3) . ?
N5 C16 1.346(3) . ?
N5 C50 1.331(3) . ?
N6 C22 1.345(3) . ?
N6 C35 1.339(3) . ?
N7 C30 1.344(3) . ?
N7 C51 1.339(3) . ?
C1 C3 1.411(3) . ?
C1 C4 1.397(3) . ?
C1 C17 1.449(3) . ?
C2 C8 1.489(2) . ?
C2 C9 1.401(3) . ?
C2 C10 1.408(3) . ?
C3 C9 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C10 1.386(3) . ?
C5 C6 1.386(3) . ?
C5 C21 1.387(3) . ?
C5 H5 0.89(3) . ?
C6 C12 1.392(3) . ?
C7 C16 1.492(3) . ?
C7 C19 1.397(3) . ?
C8 C13 1.395(3) . ?
C8 C25 1.398(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C17 1.409(3) . ?
C11 C34 1.398(3) . ?
C12 C18 1.392(3) . ?
C12 H12 0.98(3) . ?
C13 H13 0.9500 . ?
C13 C23 1.386(3) . ?
C14 C23 1.400(3) . ?
C14 C27 1.487(3) . ?
C14 C29 1.396(3) . ?
C15 C19 1.394(3) . ?
C15 C20 1.490(3) . ?
C15 C26 1.397(3) . ?
C16 C33 1.395(3) . ?
C17 C53 1.391(3) . ?
C18 C32 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C42 1.406(3) . ?
C20 C47 1.394(3) . ?
C21 C32 1.385(3) . ?
C22 C37 1.392(3) . ?
C22 C44 1.488(3) . ?
C23 H23 0.9500 . ?
C24 C34 1.396(3) . ?
C24 C36 1.491(3) . ?
C24 C46 1.405(3) . ?
C25 H25 0.9500 . ?
C25 C29 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C40 1.400(3) . ?
C27 C37 1.393(3) . ?
C27 C39 1.399(3) . ?
C28 C40 1.484(3) . ?
C28 C43 1.401(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.492(3) . ?
C30 C38 1.392(3) . ?
C31 C50 1.392(3) . ?
C31 C60 1.390(3) . ?
C31 C61 1.509(3) . ?
C32 H18 1.00(3) . ?
C33 H33 0.9500 . ?
C33 C60 1.385(3) . ?
C34 H34 0.9500 . ?
C35 C39 1.396(3) . ?
C36 C41 1.396(3) . ?
C36 C45 1.395(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C59 1.380(3) . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.391(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C52 1.377(3) . ?
C44 C55 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C47 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C53 1.391(3) . ?
C47 H47 0.9500 . ?
C48 C56 1.390(3) . ?
C48 C57 1.507(3) . ?
C48 C58 1.387(3) . ?
C49 H49 0.9500 . ?
C49 C62 1.389(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C54 1.397(3) . ?
C52 H52 0.9500 . ?
C52 C62 1.388(3) . ?
C53 H53 0.9500 . ?
C54 C59 1.385(3) . ?
C54 C63 1.495(3) . ?
C55 H55 0.9500 . ?
C55 C58 1.382(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.500(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
Br1 C21 C32 C18 178.47(15) . . . . ?
Br2 C18 C32 C21 177.63(15) . . . . ?
N1 C3 C9 C2 179.73(19) . . . . ?
N1 C6 C12 C18 179.64(17) . . . . ?
N1 C11 C17 C1 0.6(2) . . . . ?
N1 C11 C17 C53 179.55(18) . . . . ?
N1 C11 C34 C24 179.8(2) . . . . ?
N2 C7 C16 N5 -175.87(18) . . . . ?
N2 C7 C16 C33 7.3(3) . . . . ?
N2 C7 C19 C15 -3.0(3) . . . . ?
N3 C44 C55 C58 -0.8(3) . . . . ?
N4 C28 C40 N2 178.24(18) . . . . ?
N4 C28 C40 C26 -4.0(3) . . . . ?
N4 C28 C43 C52 0.9(3) . . . . ?
N4 C49 C62 C52 0.3(4) . . . . ?
N4 C49 C62 C64 -179.5(2) . . . . ?
N5 C16 C33 C60 0.1(3) . . . . ?
N6 C22 C37 C27 -1.1(3) . . . . ?
N6 C22 C44 N3 -178.10(18) . . . . ?
N6 C22 C44 C55 1.8(3) . . . . ?
N6 C35 C39 C27 -2.5(3) . . . . ?
N7 C30 C35 N6 -170.20(18) . . . . ?
N7 C30 C35 C39 12.3(3) . . . . ?
N7 C30 C38 C59 -0.3(3) . . . . ?
N7 C51 C54 C59 -0.3(3) . . . . ?
N7 C51 C54 C63 178.3(2) . . . . ?
C1 C3 C9 C2 -0.2(3) . . . . ?
C1 C4 C10 C2 0.2(3) . . . . ?
C1 C17 C53 C46 178.9(2) . . . . ?
C2 C8 C13 C23 -177.87(19) . . . . ?
C2 C8 C25 C29 178.79(19) . . . . ?
C3 N1 C6 C5 65.7(3) . . . . ?
C3 N1 C6 C12 -114.2(2) . . . . ?
C3 N1 C11 C17 -0.4(2) . . . . ?
C3 N1 C11 C34 -179.7(2) . . . . ?
C3 C1 C4 C10 -2.0(3) . . . . ?
C3 C1 C17 C11 -0.6(2) . . . . ?
C3 C1 C17 C53 -179.3(2) . . . . ?
C4 C1 C3 N1 -177.82(18) . . . . ?
C4 C1 C3 C9 2.1(3) . . . . ?
C4 C1 C17 C11 177.2(2) . . . . ?
C4 C1 C17 C53 -1.5(4) . . . . ?
C5 C6 C12 C18 -0.3(3) . . . . ?
C5 C21 C32 C18 -0.1(3) . . . . ?
C6 N1 C3 C1 176.04(19) . . . . ?
C6 N1 C3 C9 -3.9(3) . . . . ?
C6 N1 C11 C17 -176.38(19) . . . . ?
C6 N1 C11 C34 4.3(3) . . . . ?
C6 C5 C21 Br1 -177.91(15) . . . . ?
C6 C5 C21 C32 0.6(3) . . . . ?
C6 C12 C18 Br2 -177.44(14) . . . . ?
C6 C12 C18 C32 0.9(3) . . . . ?
C7 N2 C40 C26 2.3(3) . . . . ?
C7 N2 C40 C28 -179.96(17) . . . . ?
C7 C16 C33 C60 176.8(2) . . . . ?
C8 C2 C9 C3 177.35(18) . . . . ?
C8 C2 C10 C4 -177.32(18) . . . . ?
C8 C13 C23 C14 -1.4(3) . . . . ?
C8 C25 C29 C14 -0.5(3) . . . . ?
C9 C2 C8 C13 27.1(3) . . . . ?
C9 C2 C8 C25 -152.2(2) . . . . ?
C9 C2 C10 C4 1.8(3) . . . . ?
C10 C2 C8 C13 -153.76(19) . . . . ?
C10 C2 C8 C25 26.9(3) . . . . ?
C10 C2 C9 C3 -1.7(3) . . . . ?
C11 N1 C3 C1 0.0(2) . . . . ?
C11 N1 C3 C9 -179.9(2) . . . . ?
C11 N1 C6 C5 -118.9(2) . . . . ?
C11 N1 C6 C12 61.2(3) . . . . ?
C11 C17 C53 C46 0.3(3) . . . . ?
C12 C18 C32 C21 -0.7(3) . . . . ?
C13 C8 C25 C29 -0.6(3) . . . . ?
C14 C27 C37 C22 177.80(19) . . . . ?
C14 C27 C39 C35 -176.10(18) . . . . ?
C15 C20 C42 C41 -177.71(19) . . . . ?
C15 C20 C47 C45 177.10(19) . . . . ?
C15 C26 C40 N2 -2.6(3) . . . . ?
C15 C26 C40 C28 179.75(19) . . . . ?
C16 N5 C50 C31 0.2(3) . . . . ?
C16 C7 C19 C15 173.91(18) . . . . ?
C16 C33 C60 C31 0.0(3) . . . . ?
C17 C1 C3 N1 0.4(2) . . . . ?
C17 C1 C3 C9 -179.70(18) . . . . ?
C17 C1 C4 C10 -179.7(2) . . . . ?
C17 C11 C34 C24 0.5(3) . . . . ?
C19 C7 C16 N5 7.0(3) . . . . ?
C19 C7 C16 C33 -169.8(2) . . . . ?
C19 C15 C20 C42 -159.1(2) . . . . ?
C19 C15 C20 C47 23.2(3) . . . . ?
C19 C15 C26 C40 0.0(3) . . . . ?
C20 C15 C19 C7 -175.73(19) . . . . ?
C20 C15 C26 C40 178.37(19) . . . . ?
C21 C5 C6 N1 179.61(18) . . . . ?
C21 C5 C6 C12 -0.4(3) . . . . ?
C22 N6 C35 C30 -176.09(17) . . . . ?
C22 N6 C35 C39 1.3(3) . . . . ?
C22 C44 C55 C58 179.4(2) . . . . ?
C23 C14 C27 C37 -152.8(2) . . . . ?
C23 C14 C27 C39 25.1(3) . . . . ?
C23 C14 C29 C25 0.6(3) . . . . ?
C24 C36 C41 C42 178.15(19) . . . . ?
C24 C36 C45 C47 -178.79(19) . . . . ?
C24 C46 C53 C17 0.9(3) . . . . ?
C25 C8 C13 C23 1.5(3) . . . . ?
C26 C15 C19 C7 2.6(3) . . . . ?
C26 C15 C20 C42 22.6(3) . . . . ?
C26 C15 C20 C47 -155.0(2) . . . . ?
C27 C14 C23 C13 177.44(19) . . . . ?
C27 C14 C29 C25 -176.5(2) . . . . ?
C28 N4 C49 C62 0.9(3) . . . . ?
C28 C43 C52 C62 0.4(3) . . . . ?
C29 C14 C23 C13 0.3(3) . . . . ?
C29 C14 C27 C37 24.2(3) . . . . ?
C29 C14 C27 C39 -157.8(2) . . . . ?
C30 N7 C51 C54 1.1(3) . . . . ?
C30 C35 C39 C27 174.75(18) . . . . ?
C30 C38 C59 C54 1.0(3) . . . . ?
C34 C11 C17 C1 -179.99(19) . . . . ?
C34 C11 C17 C53 -1.0(3) . . . . ?
C34 C24 C36 C41 147.6(2) . . . . ?
C34 C24 C36 C45 -33.5(3) . . . . ?
C34 C24 C46 C53 -1.4(3) . . . . ?
C35 N6 C22 C37 0.5(3) . . . . ?
C35 N6 C22 C44 179.08(18) . . . . ?
C35 C30 C38 C59 177.04(19) . . . . ?
C36 C24 C34 C11 179.73(19) . . . . ?
C36 C24 C46 C53 179.5(2) . . . . ?
C36 C41 C42 C20 0.8(3) . . . . ?
C36 C45 C47 C20 0.5(3) . . . . ?
C37 C22 C44 N3 0.5(3) . . . . ?
C37 C22 C44 C55 -179.7(2) . . . . ?
C37 C27 C39 C35 1.9(3) . . . . ?
C38 C30 C35 N6 12.4(3) . . . . ?
C38 C30 C35 C39 -165.1(2) . . . . ?
C39 C27 C37 C22 -0.2(3) . . . . ?
C40 N2 C7 C16 -176.50(18) . . . . ?
C40 N2 C7 C19 0.5(3) . . . . ?
C40 C28 C43 C52 -178.4(2) . . . . ?
C41 C36 C45 C47 0.2(3) . . . . ?
C42 C20 C47 C45 -0.6(3) . . . . ?
C43 C28 C40 N2 -2.4(3) . . . . ?
C43 C28 C40 C26 175.3(2) . . . . ?
C43 C52 C62 C49 -1.0(3) . . . . ?
C43 C52 C62 C64 178.8(2) . . . . ?
C44 N3 C56 C48 0.8(3) . . . . ?
C44 C22 C37 C27 -179.56(19) . . . . ?
C44 C55 C58 C48 -0.4(3) . . . . ?
C45 C36 C41 C42 -0.8(3) . . . . ?
C46 C24 C34 C11 0.7(3) . . . . ?
C46 C24 C36 C41 -33.3(3) . . . . ?
C46 C24 C36 C45 145.6(2) . . . . ?
C47 C20 C42 C41 0.0(3) . . . . ?
C49 N4 C28 C40 177.77(19) . . . . ?
C49 N4 C28 C43 -1.6(3) . . . . ?
C50 N5 C16 C7 -177.05(19) . . . . ?
C50 N5 C16 C33 -0.2(3) . . . . ?
C50 C31 C60 C33 0.0(3) . . . . ?
C51 N7 C30 C35 -178.15(18) . . . . ?
C51 N7 C30 C38 -0.8(3) . . . . ?
C51 C54 C59 C38 -0.8(3) . . . . ?
C56 N3 C44 C22 -179.56(18) . . . . ?
C56 N3 C44 C55 0.6(3) . . . . ?
C56 C48 C58 C55 1.6(3) . . . . ?
C57 C48 C56 N3 178.1(2) . . . . ?
C57 C48 C58 C55 -178.3(2) . . . . ?
C58 C48 C56 N3 -1.8(3) . . . . ?
C60 C31 C50 N5 0.0(3) . . . . ?
C61 C31 C50 N5 -179.4(2) . . . . ?
C61 C31 C60 C33 179.3(2) . . . . ?
C63 C54 C59 C38 -179.4(2) . . . . ?
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 -0.769 0.500 520.5 147.2 '8 CH3OH'
