#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052607.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_7052607
loop_
_publ_author_name
'Li, Xian-Mei'
'Fan, Fan'
'Lu, Jing-Song'
'Xue, Sai-Feng'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Tao, Zhu'
'Lawrance, Geofferey A.'
'Wei, Gang'
_publ_section_title
;
 Host--guest complexes of cucurbit[8]uril with some pentaerythritol
 derivative guests
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1088
_journal_paper_doi               10.1039/c0nj00752h
_journal_volume                  35
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C48 H48 N32 O16, C10 H13 Br3 N, 0.5Br, 0.5(H3 O), 24(H2 O)'
_chemical_formula_sum            'C58 H110.5 Br3.5 Cl N33 O40.5'
_chemical_formula_weight         2233.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.514(4)
_cell_length_b                   27.351(4)
_cell_length_c                   12.6917(18)
_cell_measurement_temperature    223(2)
_cell_volume                     8857(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            60306
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.7231
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.340(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         15516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                9360
_reflns_number_total             15516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00752h.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        'C58 H110.50 Br3.50 Cl N33 O40.50'
_cod_database_code               7052607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.5000 1.0000 0.3544(7) 0.049(2) Uani 1 2 d S . .
Br4 Br 0.5000 1.0000 -0.02093(13) 0.0647(4) Uani 1 2 d S . .
Cl1 Cl 0.98561(15) 0.95227(13) 0.6666(3) 0.0687(15) Uani 0.688(6) 1 d P A 1
Cl1' Cl 1.0000 1.0000 0.7877(8) 0.289(13) Uani 0.625(13) 2 d SP A 2
C1 C 0.8758(3) 0.5689(3) 0.4121(7) 0.0318(19) Uani 1 1 d . . .
C2 C 0.9452(3) 0.5788(3) 0.2890(6) 0.039(2) Uani 1 1 d . . .
H2 H 0.9800 0.5632 0.2974 0.046 Uiso 1 1 calc R . .
C3 C 0.9021(3) 0.5426(3) 0.2458(6) 0.0295(18) Uani 1 1 d . . .
H3 H 0.9169 0.5097 0.2329 0.035 Uiso 1 1 calc R . .
C4 C 0.9141(3) 0.6064(3) 0.1272(6) 0.035(2) Uani 1 1 d . . .
C5 C 0.8218(3) 0.5062(3) 0.3295(6) 0.0329(9) Uani 1 1 d . . .
H5A H 0.8361 0.4740 0.3110 0.040 Uiso 1 1 calc R . .
H5B H 0.8090 0.5043 0.4022 0.040 Uiso 1 1 calc R . .
C6 C 0.8571(3) 0.5379(3) 0.0697(6) 0.0315(19) Uani 1 1 d . . .
H6A H 0.8656 0.5521 0.0009 0.038 Uiso 1 1 calc R . .
H6B H 0.8699 0.5041 0.0695 0.038 Uiso 1 1 calc R . .
C7 C 0.7299(3) 0.5279(3) 0.3015(8) 0.044(3) Uani 1 1 d . . .
C8 C 0.7755(3) 0.5024(3) 0.1531(6) 0.0335(19) Uani 1 1 d . . .
H8 H 0.7886 0.4687 0.1423 0.040 Uiso 1 1 calc R . .
C9 C 0.7177(3) 0.5063(3) 0.1231(6) 0.039(2) Uani 1 1 d . . .
H9 H 0.7029 0.4744 0.1015 0.046 Uiso 1 1 calc R . .
C10 C 0.7660(3) 0.5576(3) 0.0166(6) 0.0329(9) Uani 1 1 d . . .
C11 C 0.6382(3) 0.5298(3) 0.2338(7) 0.040(2) Uani 1 1 d . . .
H11A H 0.6208 0.5006 0.2060 0.048 Uiso 1 1 calc R . .
H11B H 0.6315 0.5308 0.3097 0.048 Uiso 1 1 calc R . .
C12 C 0.6740(3) 0.5476(3) -0.0338(6) 0.038(2) Uani 1 1 d . . .
H12A H 0.6562 0.5160 -0.0406 0.045 Uiso 1 1 calc R . .
H12B H 0.6869 0.5568 -0.1038 0.045 Uiso 1 1 calc R . .
C13 C 0.5956(3) 0.6091(3) 0.2417(7) 0.0298(19) Uani 1 1 d . . .
C14 C 0.5968(3) 0.5717(3) 0.0799(6) 0.034(2) Uani 1 1 d . . .
H14 H 0.5775 0.5414 0.0623 0.040 Uiso 1 1 calc R . .
C15 C 0.5613(3) 0.6169(3) 0.0753(6) 0.0305(18) Uani 1 1 d . . .
H15 H 0.5248 0.6072 0.0588 0.037 Uiso 1 1 calc R . .
C16 C 0.6256(3) 0.6250(3) -0.0536(6) 0.0324(19) Uani 1 1 d . . .
C17 C 0.5231(3) 0.6672(3) 0.2227(6) 0.0354(19) Uani 1 1 d . . .
H17A H 0.5240 0.6650 0.2997 0.043 Uiso 1 1 calc R . .
H17B H 0.4890 0.6550 0.1987 0.043 Uiso 1 1 calc R . .
C18 C 0.5538(3) 0.6887(3) -0.0554(6) 0.0308(19) Uani 1 1 d . . .
H18A H 0.5700 0.6969 -0.1232 0.037 Uiso 1 1 calc R . .
H18B H 0.5176 0.6788 -0.0693 0.037 Uiso 1 1 calc R . .
C19 C 0.5333(3) 0.7556(3) 0.2658(6) 0.0270(18) Uani 1 1 d . . .
C20 C 0.5116(3) 0.7382(3) 0.0900(5) 0.0333(19) Uani 1 1 d . . .
H20 H 0.4769 0.7253 0.0685 0.040 Uiso 1 1 calc R . .
C21 C 0.5119(3) 0.7931(3) 0.1059(5) 0.0227(17) Uani 1 1 d . . .
H21 H 0.4771 0.8075 0.0907 0.027 Uiso 1 1 calc R . .
C22 C 0.5722(3) 0.7734(3) -0.0264(6) 0.0318(19) Uani 1 1 d . . .
C23 C 0.5123(3) 0.8437(3) 0.2752(6) 0.0314(18) Uani 1 1 d . . .
H23A H 0.4801 0.8582 0.2469 0.038 Uiso 1 1 calc R . .
H23B H 0.5058 0.8347 0.3488 0.038 Uiso 1 1 calc R . .
C24 C 0.5613(3) 0.8614(3) 0.0116(6) 0.0322(19) Uani 1 1 d . . .
H24A H 0.5278 0.8783 0.0015 0.039 Uiso 1 1 calc R . .
H24B H 0.5810 0.8637 -0.0546 0.039 Uiso 1 1 calc R . .
C25 C 0.5832(3) 0.8941(3) 0.3630(7) 0.0330(19) Uani 1 1 d . . .
C26 C 0.5655(3) 0.9098(3) 0.1848(6) 0.0320(19) Uani 1 1 d . . .
H26 H 0.5331 0.9266 0.1616 0.038 Uiso 1 1 calc R . .
C27 C 0.6060(3) 0.9472(3) 0.2199(6) 0.033(2) Uani 1 1 d . . .
H27 H 0.5929 0.9811 0.2134 0.040 Uiso 1 1 calc R . .
C28 C 0.6386(3) 0.9077(3) 0.0744(7) 0.037(2) Uani 1 1 d . . .
C29 C 0.6374(3) 0.9625(3) 0.4076(6) 0.0329(9) Uani 1 1 d . . .
H29A H 0.6254 0.9538 0.4785 0.040 Uiso 1 1 calc R . .
H29B H 0.6265 0.9962 0.3939 0.040 Uiso 1 1 calc R . .
C30 C 0.6919(3) 0.9743(3) 0.1480(6) 0.036(2) Uani 1 1 d . . .
H30A H 0.6768 1.0070 0.1563 0.043 Uiso 1 1 calc R . .
H30B H 0.7075 0.9724 0.0775 0.043 Uiso 1 1 calc R . .
C31 C 0.7221(4) 0.9308(3) 0.4755(6) 0.036(2) Uani 1 1 d . . .
C32 C 0.7289(3) 0.9877(2) 0.3379(6) 0.0267(17) Uani 1 1 d . . .
H32 H 0.7193 1.0227 0.3363 0.032 Uiso 1 1 calc R . .
C33 C 0.7840(3) 0.9795(3) 0.3839(6) 0.0300(18) Uani 1 1 d . . .
H33 H 0.7989 1.0093 0.4165 0.036 Uiso 1 1 calc R . .
C34 C 0.7844(3) 0.9556(2) 0.2065(6) 0.0241(17) Uani 1 1 d . . .
C35 C 0.8135(4) 0.9279(3) 0.5395(7) 0.050(3) Uani 1 1 d . . .
H35A H 0.7959 0.9139 0.6011 0.060 Uiso 1 1 calc R . .
H35B H 0.8318 0.9576 0.5619 0.060 Uiso 1 1 calc R . .
C36 C 0.8707(3) 0.9613(3) 0.2904(7) 0.038(2) Uani 1 1 d . . .
H36A H 0.8829 0.9650 0.2176 0.046 Uiso 1 1 calc R . .
H36B H 0.8843 0.9891 0.3307 0.046 Uiso 1 1 calc R . .
C37 C 0.8580(4) 0.8462(3) 0.5426(6) 0.039(2) Uani 1 1 d . . .
C38 C 0.8993(3) 0.9101(3) 0.4472(6) 0.0316(19) Uani 1 1 d . . .
H38 H 0.9134 0.9397 0.4819 0.038 Uiso 1 1 calc R . .
C39 C 0.9378(3) 0.8666(3) 0.4532(5) 0.0258(17) Uani 1 1 d . . .
H39 H 0.9705 0.8753 0.4907 0.031 Uiso 1 1 calc R . .
C40 C 0.9225(3) 0.8869(3) 0.2748(8) 0.039(2) Uani 1 1 d . . .
C41 C 0.9322(3) 0.7892(3) 0.5611(6) 0.0329(9) Uani 1 1 d . . .
H41A H 0.9103 0.7787 0.6205 0.040 Uiso 1 1 calc R . .
H41B H 0.9656 0.8005 0.5901 0.040 Uiso 1 1 calc R . .
C42 C 0.9910(3) 0.8254(2) 0.3122(7) 0.037(2) Uani 1 1 d . . .
H42A H 1.0221 0.8359 0.3513 0.044 Uiso 1 1 calc R . .
H42B H 0.9973 0.8318 0.2373 0.044 Uiso 1 1 calc R . .
C43 C 0.9282(3) 0.7006(3) 0.5215(6) 0.0329(9) Uani 1 1 d . . .
C44 C 0.9895(3) 0.7477(3) 0.4258(5) 0.0284(18) Uani 1 1 d . . .
H44 H 1.0209 0.7586 0.4653 0.034 Uiso 1 1 calc R . .
C45 C 0.9926(3) 0.6918(3) 0.3934(6) 0.033(2) Uani 1 1 d . . .
H45 H 1.0286 0.6788 0.4015 0.040 Uiso 1 1 calc R . .
C46 C 0.9731(3) 0.7412(3) 0.2408(7) 0.0311(19) Uani 1 1 d . . .
C47 C 0.9524(3) 0.6165(3) 0.4765(6) 0.034(2) Uani 1 1 d . . .
H47A H 0.9343 0.6100 0.5432 0.040 Uiso 1 1 calc R . .
H47B H 0.9872 0.6016 0.4803 0.040 Uiso 1 1 calc R . .
C48 C 0.9841(3) 0.6552(3) 0.2101(6) 0.0310(18) Uani 1 1 d . . .
H48A H 1.0182 0.6404 0.2255 0.037 Uiso 1 1 calc R . .
H48B H 0.9857 0.6683 0.1383 0.037 Uiso 1 1 calc R . .
C49 C 0.7306(3) 0.7375(3) 0.3098(6) 0.0297(18) Uani 1 1 d . . .
C50 C 0.7355(3) 0.7294(3) 0.1902(6) 0.042(2) Uani 1 1 d . . .
H50A H 0.7724 0.7325 0.1698 0.050 Uiso 1 1 calc R . .
H50B H 0.7157 0.7549 0.1533 0.050 Uiso 1 1 calc R . .
C51 C 0.7598(4) 0.7842(3) 0.3343(7) 0.054(3) Uani 1 1 d . . .
H51A H 0.7962 0.7809 0.3103 0.065 Uiso 1 1 calc R . .
H51B H 0.7605 0.7889 0.4109 0.065 Uiso 1 1 calc R . .
C52 C 0.7545(3) 0.6971(3) 0.3707(7) 0.047(2) Uani 1 1 d . . .
H52A H 0.7338 0.6673 0.3596 0.057 Uiso 1 1 calc R . .
H52B H 0.7529 0.7051 0.4458 0.057 Uiso 1 1 calc R . .
C53 C 0.6701(3) 0.7406(3) 0.3340(6) 0.041(2) Uani 1 1 d . . .
H53A H 0.6554 0.7693 0.2985 0.049 Uiso 1 1 calc R . .
H53B H 0.6528 0.7115 0.3055 0.049 Uiso 1 1 calc R . .
C55 C 0.6476(3) 0.7032(3) 0.5056(7) 0.040(2) Uani 1 1 d . . .
H55 H 0.6457 0.6729 0.4708 0.048 Uiso 1 1 calc R . .
C56 C 0.6384(3) 0.7061(4) 0.6185(7) 0.052(2) Uani 1 1 d . . .
H56 H 0.6313 0.6783 0.6595 0.063 Uiso 1 1 calc R . .
C57 C 0.6406(4) 0.7519(4) 0.6612(8) 0.067(3) Uani 1 1 d . . .
H57 H 0.6352 0.7553 0.7341 0.081 Uiso 1 1 calc R . .
C58 C 0.6504(4) 0.7938(3) 0.6016(8) 0.054(3) Uani 1 1 d . . .
H58 H 0.6496 0.8247 0.6340 0.065 Uiso 1 1 calc R . .
C59 C 0.6612(3) 0.7901(3) 0.4972(7) 0.048(2) Uani 1 1 d . . .
H59 H 0.6700 0.8178 0.4572 0.057 Uiso 1 1 calc R . .
N1 N 0.9222(2) 0.5937(2) 0.3879(5) 0.0291(11) Uani 1 1 d . . .
N2 N 0.8630(2) 0.5413(2) 0.3247(5) 0.0307(15) Uani 1 1 d . . .
N3 N 0.9450(3) 0.6172(2) 0.2126(5) 0.0348(16) Uani 1 1 d . . .
N4 N 0.8854(2) 0.5649(2) 0.1503(5) 0.0291(11) Uani 1 1 d . . .
N5 N 0.7789(2) 0.5164(2) 0.2625(4) 0.0247(14) Uani 1 1 d . . .
N6 N 0.6938(2) 0.5243(2) 0.2180(5) 0.0339(16) Uani 1 1 d . . .
N7 N 0.8013(3) 0.5369(2) 0.0807(5) 0.0332(16) Uani 1 1 d . . .
N8 N 0.7177(2) 0.5420(2) 0.0353(5) 0.0297(15) Uani 1 1 d . . .
N9 N 0.6148(2) 0.5715(2) 0.1870(5) 0.0263(15) Uani 1 1 d . . .
N10 N 0.5641(2) 0.6375(2) 0.1789(5) 0.0302(15) Uani 1 1 d . . .
N11 N 0.6364(2) 0.5835(2) 0.0003(5) 0.0292(15) Uani 1 1 d . . .
N12 N 0.5823(2) 0.6470(2) -0.0086(5) 0.0335(16) Uani 1 1 d . . .
N13 N 0.5292(3) 0.7196(2) 0.1901(5) 0.0321(16) Uani 1 1 d . . .
N14 N 0.5253(2) 0.7989(2) 0.2140(5) 0.0292(15) Uani 1 1 d . . .
N15 N 0.5534(2) 0.7306(2) 0.0086(5) 0.0268(14) Uani 1 1 d . . .
N16 N 0.5512(2) 0.8112(2) 0.0333(5) 0.0281(15) Uani 1 1 d . . .
N17 N 0.5545(3) 0.8796(2) 0.2708(5) 0.0351(16) Uani 1 1 d . . .
N18 N 0.6126(3) 0.9318(2) 0.3349(5) 0.0360(16) Uani 1 1 d . . .
N19 N 0.5908(2) 0.8863(2) 0.0945(5) 0.0329(16) Uani 1 1 d . . .
N20 N 0.6515(2) 0.9390(2) 0.1565(5) 0.0296(15) Uani 1 1 d . . .
N21 N 0.6954(2) 0.9603(2) 0.4057(5) 0.0282(15) Uani 1 1 d . . .
N22 N 0.7752(2) 0.9400(2) 0.4603(4) 0.0277(15) Uani 1 1 d . . .
N23 N 0.7343(2) 0.9670(2) 0.2299(4) 0.0257(14) Uani 1 1 d . . .
N24 N 0.8130(2) 0.9635(2) 0.2911(5) 0.0317(16) Uani 1 1 d . . .
N25 N 0.8519(3) 0.8924(2) 0.4978(5) 0.0401(17) Uani 1 1 d . . .
N26 N 0.9073(2) 0.8291(2) 0.5107(5) 0.0314(15) Uani 1 1 d . . .
N27 N 0.8929(2) 0.9167(2) 0.3335(4) 0.0235(14) Uani 1 1 d . . .
N28 N 0.9476(2) 0.8530(2) 0.3458(5) 0.0320(15) Uani 1 1 d . . .
N29 N 0.9424(2) 0.7460(2) 0.4924(5) 0.0342(16) Uani 1 1 d . . .
N30 N 0.9577(2) 0.6688(2) 0.4622(4) 0.0277(15) Uani 1 1 d . . .
N31 N 0.9838(3) 0.7729(2) 0.3274(5) 0.0339(16) Uani 1 1 d . . .
N32 N 0.9767(2) 0.6938(2) 0.2788(5) 0.0330(16) Uani 1 1 d . . .
N54 N 0.6589(3) 0.7441(2) 0.4511(5) 0.0376(17) Uani 1 1 d . . .
O1 O 0.8520(2) 0.57116(17) 0.4982(4) 0.0323(12) Uani 1 1 d . . .
O2 O 0.7191(2) 0.5385(2) 0.3924(4) 0.0405(14) Uani 1 1 d . . .
O3 O 0.6024(2) 0.61670(19) 0.3393(4) 0.0431(14) Uani 1 1 d . . .
O4 O 0.5442(2) 0.74992(18) 0.3570(4) 0.0340(13) Uani 1 1 d . . .
O5 O 0.5779(2) 0.8765(2) 0.4452(4) 0.0361(14) Uani 1 1 d . . .
O6 O 0.7032(2) 0.90243(19) 0.5381(4) 0.0454(15) Uani 1 1 d . . .
O7 O 0.8271(2) 0.8249(2) 0.5980(5) 0.0577(18) Uani 1 1 d . . .
O8 O 0.8960(2) 0.68942(18) 0.5882(4) 0.0343(13) Uani 1 1 d . . .
O9 O 0.9117(2) 0.63057(19) 0.0433(4) 0.0396(14) Uani 1 1 d . . .
O10 O 0.7789(2) 0.58611(19) -0.0561(4) 0.0401(14) Uani 1 1 d . . .
O11 O 0.6495(2) 0.6415(2) -0.1293(4) 0.0396(14) Uani 1 1 d . . .
O12 O 0.6041(2) 0.77975(19) -0.1003(4) 0.0437(15) Uani 1 1 d . . .
O13 O 0.6673(2) 0.8990(2) -0.0021(4) 0.0417(14) Uani 1 1 d . . .
O14 O 0.8000(2) 0.94244(18) 0.1194(4) 0.0351(13) Uani 1 1 d . . .
O15 O 0.9287(2) 0.8859(2) 0.1791(4) 0.0463(16) Uani 1 1 d . . .
O16 O 0.96586(19) 0.75377(18) 0.1518(4) 0.0325(12) Uani 1 1 d . . .
Br1 Br 0.70942(4) 0.66495(4) 0.14579(8) 0.0632(3) Uani 1 1 d . . .
Br2 Br 0.72863(5) 0.84235(3) 0.26810(9) 0.0724(4) Uani 1 1 d . . .
Br3 Br 0.82832(4) 0.68352(4) 0.33193(9) 0.0678(3) 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O1 C1 N2 127.7(7) . . ?
O1 C1 N1 125.4(7) . . ?
N2 C1 N1 106.9(7) . . ?
N3 C2 N1 112.2(6) . . ?
N3 C2 C3 102.9(6) . . ?
N1 C2 C3 101.3(6) . . ?
N2 C3 N4 113.7(6) . . ?
N2 C3 C2 105.1(6) . . ?
N4 C3 C2 103.7(6) . . ?
O9 C4 N3 125.7(8) . . ?
O9 C4 N4 126.0(7) . . ?
N3 C4 N4 108.3(7) . . ?
N5 C5 N2 114.3(6) . . ?
N7 C6 N4 115.8(6) . . ?
O2 C7 N5 126.6(8) . . ?
O2 C7 N6 125.6(8) . . ?
N5 C7 N6 107.8(8) . . ?
N5 C8 N7 113.8(6) . . ?
N5 C8 C9 106.2(6) . . ?
N7 C8 C9 103.4(6) . . ?
N6 C9 N8 114.0(6) . . ?
N6 C9 C8 103.0(6) . . ?
N8 C9 C8 103.4(6) . . ?
O10 C10 N8 125.3(7) . . ?
O10 C10 N7 122.2(8) . . ?
N8 C10 N7 112.3(7) . . ?
N9 C11 N6 116.2(6) . . ?
N8 C12 N11 114.1(6) . . ?
O3 C13 N9 125.7(7) . . ?
O3 C13 N10 123.7(7) . . ?
N9 C13 N10 110.4(7) . . ?
N9 C14 N11 115.8(6) . . ?
N9 C14 C15 103.1(6) . . ?
N11 C14 C15 101.7(6) . . ?
N10 C15 N12 115.7(6) . . ?
N10 C15 C14 104.6(6) . . ?
N12 C15 C14 105.5(6) . . ?
O11 C16 N11 127.1(7) . . ?
O11 C16 N12 124.3(7) . . ?
N11 C16 N12 108.6(7) . . ?
N10 C17 N13 110.9(6) . . ?
N15 C18 N12 113.7(6) . . ?
O4 C19 N14 127.5(7) . . ?
O4 C19 N13 126.6(7) . . ?
N14 C19 N13 105.7(6) . . ?
N13 C20 N15 109.6(6) . . ?
N13 C20 C21 103.4(6) . . ?
N15 C20 C21 103.0(6) . . ?
N14 C21 N16 114.2(6) . . ?
N14 C21 C20 103.9(6) . . ?
N16 C21 C20 105.0(6) . . ?
O12 C22 N15 126.8(7) . . ?
O12 C22 N16 123.8(7) . . ?
N15 C22 N16 109.4(7) . . ?
N17 C23 N14 111.7(6) . . ?
N16 C24 N19 113.8(6) . . ?
O5 C25 N18 129.3(8) . . ?
O5 C25 N17 124.1(7) . . ?
N18 C25 N17 106.5(7) . . ?
N17 C26 N19 116.2(6) . . ?
N17 C26 C27 107.8(6) . . ?
N19 C26 C27 102.9(6) . . ?
N20 C27 C26 106.3(6) . . ?
N20 C27 N18 113.9(6) . . ?
C26 C27 N18 99.8(6) . . ?
O13 C28 N19 125.9(7) . . ?
O13 C28 N20 124.6(7) . . ?
N19 C28 N20 109.4(8) . . ?
N18 C29 N21 114.7(6) . . ?
N20 C30 N23 112.1(5) . . ?
O6 C31 N21 126.9(8) . . ?
O6 C31 N22 126.4(8) . . ?
N21 C31 N22 106.7(6) . . ?
N21 C32 N23 114.3(5) . . ?
N21 C32 C33 104.0(6) . . ?
N23 C32 C33 102.1(6) . . ?
N24 C33 N22 112.9(6) . . ?
N24 C33 C32 101.6(6) . . ?
N22 C33 C32 102.6(6) . . ?
O14 C34 N24 127.0(7) . . ?
O14 C34 N23 125.0(7) . . ?
N24 C34 N23 108.0(6) . . ?
N22 C35 N25 110.6(6) . . ?
N27 C36 N24 114.9(6) . . ?
O7 C37 N25 127.1(8) . . ?
O7 C37 N26 126.3(7) . . ?
N25 C37 N26 106.6(7) . . ?
N25 C38 N27 112.7(7) . . ?
N25 C38 C39 104.6(6) . . ?
N27 C38 C39 102.3(6) . . ?
N28 C39 N26 112.4(6) . . ?
N28 C39 C38 105.2(5) . . ?
N26 C39 C38 102.9(6) . . ?
O15 C40 N27 129.7(7) . . ?
O15 C40 N28 123.3(8) . . ?
N27 C40 N28 107.0(7) . . ?
N26 C41 N29 115.1(6) . . ?
N28 C42 N31 113.0(6) . . ?
O8 C43 N29 127.2(7) . . ?
O8 C43 N30 126.1(7) . . ?
N29 C43 N30 106.7(7) . . ?
N31 C44 N29 115.7(6) . . ?
N31 C44 C45 104.0(5) . . ?
N29 C44 C45 99.1(6) . . ?
N30 C45 N32 116.6(6) . . ?
N30 C45 C44 103.9(6) . . ?
N32 C45 C44 101.5(6) . . ?
O16 C46 N32 127.5(7) . . ?
O16 C46 N31 125.6(7) . . ?
N32 C46 N31 106.7(7) . . ?
N30 C47 N1 111.4(6) . . ?
N32 C48 N3 116.2(6) . . ?
C52 C49 C51 108.7(7) . . ?
C52 C49 C50 111.9(7) . . ?
C51 C49 C50 106.6(6) . . ?
C52 C49 C53 109.9(6) . . ?
C51 C49 C53 113.4(7) . . ?
C50 C49 C53 106.3(7) . . ?
C49 C50 Br1 112.6(5) . . ?
C49 C51 Br2 113.3(6) . . ?
C49 C52 Br3 113.7(6) . . ?
N54 C53 C49 112.4(6) . . ?
N54 C55 C56 119.6(8) . . ?
C57 C56 C55 115.8(9) . . ?
C56 C57 C58 123.1(9) . . ?
C59 C58 C57 120.2(8) . . ?
C58 C59 N54 118.1(8) . . ?
C1 N1 C2 113.4(6) . . ?
C1 N1 C47 118.2(6) . . ?
C2 N1 C47 124.1(6) . . ?
C1 N2 C3 112.8(6) . . ?
C1 N2 C5 120.6(6) . . ?
C3 N2 C5 124.5(6) . . ?
C4 N3 C2 112.2(6) . . ?
C4 N3 C48 122.4(6) . . ?
C2 N3 C48 122.8(6) . . ?
C4 N4 C3 111.9(6) . . ?
C4 N4 C6 122.1(6) . . ?
C3 N4 C6 122.1(6) . . ?
C7 N5 C5 122.0(6) . . ?
C7 N5 C8 110.6(6) . . ?
C5 N5 C8 125.0(6) . . ?
C7 N6 C9 112.2(7) . . ?
C7 N6 C11 122.2(7) . . ?
C9 N6 C11 124.7(7) . . ?
C10 N7 C6 127.0(7) . . ?
C10 N7 C8 110.4(6) . . ?
C6 N7 C8 121.2(6) . . ?
C10 N8 C12 125.6(6) . . ?
C10 N8 C9 110.4(6) . . ?
C12 N8 C9 122.1(6) . . ?
C13 N9 C11 123.9(7) . . ?
C13 N9 C14 112.0(6) . . ?
C11 N9 C14 122.2(6) . . ?
C13 N10 C15 109.9(6) . . ?
C13 N10 C17 121.4(6) . . ?
C15 N10 C17 122.7(6) . . ?
C16 N11 C12 123.8(7) . . ?
C16 N11 C14 113.2(6) . . ?
C12 N11 C14 121.0(6) . . ?
C16 N12 C15 110.7(6) . . ?
C16 N12 C18 124.3(7) . . ?
C15 N12 C18 123.5(6) . . ?
C19 N13 C20 112.6(6) . . ?
C19 N13 C17 119.8(6) . . ?
C20 N13 C17 123.3(6) . . ?
C19 N14 C21 113.8(6) . . ?
C19 N14 C23 119.6(6) . . ?
C21 N14 C23 122.7(6) . . ?
C22 N15 C18 121.3(6) . . ?
C22 N15 C20 111.2(6) . . ?
C18 N15 C20 121.1(6) . . ?
C22 N16 C24 122.8(6) . . ?
C22 N16 C21 111.0(6) . . ?
C24 N16 C21 125.3(6) . . ?
C26 N17 C25 111.8(6) . . ?
C26 N17 C23 125.2(6) . . ?
C25 N17 C23 122.1(6) . . ?
C25 N18 C29 123.1(7) . . ?
C25 N18 C27 114.1(6) . . ?
C29 N18 C27 121.0(6) . . ?
C28 N19 C24 121.4(6) . . ?
C28 N19 C26 110.5(6) . . ?
C24 N19 C26 122.7(6) . . ?
C28 N20 C30 122.4(7) . . ?
C28 N20 C27 109.1(6) . . ?
C30 N20 C27 121.7(6) . . ?
C31 N21 C32 113.6(6) . . ?
C31 N21 C29 120.4(7) . . ?
C32 N21 C29 126.0(6) . . ?
C31 N22 C35 121.5(7) . . ?
C31 N22 C33 111.9(6) . . ?
C35 N22 C33 121.7(7) . . ?
C34 N23 C32 112.2(6) . . ?
C34 N23 C30 123.8(6) . . ?
C32 N23 C30 121.0(6) . . ?
C34 N24 C33 115.2(6) . . ?
C34 N24 C36 122.9(7) . . ?
C33 N24 C36 121.6(6) . . ?
C37 N25 C38 113.0(7) . . ?
C37 N25 C35 121.5(7) . . ?
C38 N25 C35 119.5(7) . . ?
C37 N26 C41 122.0(6) . . ?
C37 N26 C39 112.5(6) . . ?
C41 N26 C39 121.4(6) . . ?
C40 N27 C36 121.5(6) . . ?
C40 N27 C38 114.4(6) . . ?
C36 N27 C38 121.2(6) . . ?
C42 N28 C39 124.2(6) . . ?
C42 N28 C40 120.3(7) . . ?
C39 N28 C40 110.6(6) . . ?
C43 N29 C44 114.1(6) . . ?
C43 N29 C41 121.6(6) . . ?
C44 N29 C41 116.9(6) . . ?
C43 N30 C45 113.9(6) . . ?
C43 N30 C47 120.4(6) . . ?
C45 N30 C47 125.7(6) . . ?
C46 N31 C44 113.6(6) . . ?
C46 N31 C42 121.3(7) . . ?
C44 N31 C42 125.0(6) . . ?
C48 N32 C46 120.2(6) . . ?
C48 N32 C45 122.7(6) . . ?
C46 N32 C45 112.8(6) . . ?
C55 N54 C59 123.1(7) . . ?
C55 N54 C53 119.4(7) . . ?
C59 N54 C53 117.5(7) . . ?
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 O1 1.252(9) . ?
C1 N2 1.381(9) . ?
C1 N1 1.397(10) . ?
C2 N3 1.430(10) . ?
C2 N1 1.446(9) . ?
C2 C3 1.577(10) . ?
C3 N2 1.415(10) . ?
C3 N4 1.423(9) . ?
C4 O9 1.255(9) . ?
C4 N3 1.373(9) . ?
C4 N4 1.381(10) . ?
C5 N5 1.414(9) . ?
C5 N2 1.427(9) . ?
C6 N7 1.430(9) . ?
C6 N4 1.454(9) . ?
C7 O2 1.221(11) . ?
C7 N5 1.381(11) . ?
C7 N6 1.407(10) . ?
C8 N5 1.442(9) . ?
C8 N7 1.473(9) . ?
C8 C9 1.527(11) . ?
C9 N6 1.436(9) . ?
C9 N8 1.482(10) . ?
C10 O10 1.251(9) . ?
C10 N8 1.325(10) . ?
C10 N7 1.340(9) . ?
C11 N9 1.420(9) . ?
C11 N6 1.439(9) . ?
C12 N8 1.428(9) . ?
C12 N11 1.439(9) . ?
C13 O3 1.268(9) . ?
C13 N9 1.333(9) . ?
C13 N10 1.373(9) . ?
C14 N9 1.433(9) . ?
C14 N11 1.465(10) . ?
C14 C15 1.536(10) . ?
C15 N10 1.433(9) . ?
C15 N12 1.449(10) . ?
C16 O11 1.223(9) . ?
C16 N11 1.354(10) . ?
C16 N12 1.381(10) . ?
C17 N10 1.436(9) . ?
C17 N13 1.500(9) . ?
C18 N15 1.405(8) . ?
C18 N12 1.477(9) . ?
C19 O4 1.201(9) . ?
C19 N14 1.369(9) . ?
C19 N13 1.380(9) . ?
C20 N13 1.441(9) . ?
C20 N15 1.501(10) . ?
C20 C21 1.516(10) . ?
C21 N14 1.422(9) . ?
C21 N16 1.448(9) . ?
C22 O12 1.253(9) . ?
C22 N15 1.341(9) . ?
C22 N16 1.389(9) . ?
C23 N17 1.458(9) . ?
C23 N14 1.488(9) . ?
C24 N16 1.423(9) . ?
C24 N19 1.463(9) . ?
C25 O5 1.156(9) . ?
C25 N18 1.325(10) . ?
C25 N17 1.437(10) . ?
C26 N17 1.397(9) . ?
C26 N19 1.464(9) . ?
C26 C27 1.522(10) . ?
C27 N20 1.430(10) . ?
C27 N18 1.528(9) . ?
C28 O13 1.239(9) . ?
C28 N19 1.377(10) . ?
C28 N20 1.387(10) . ?
C29 N18 1.398(9) . ?
C29 N21 1.481(9) . ?
C30 N20 1.417(9) . ?
C30 N23 1.514(9) . ?
C31 O6 1.211(9) . ?
C31 N21 1.378(10) . ?
C31 N22 1.393(10) . ?
C32 N21 1.426(9) . ?
C32 N23 1.489(9) . ?
C32 C33 1.540(10) . ?
C33 N24 1.459(9) . ?
C33 N22 1.470(9) . ?
C34 O14 1.229(8) . ?
C34 N24 1.317(9) . ?
C34 N23 1.349(9) . ?
C35 N22 1.440(10) . ?
C35 N25 1.477(10) . ?
C36 N27 1.453(9) . ?
C36 N24 1.473(9) . ?
C37 O7 1.206(9) . ?
C37 N25 1.393(10) . ?
C37 N26 1.403(10) . ?
C38 N25 1.451(10) . ?
C38 N27 1.463(9) . ?
C38 C39 1.546(10) . ?
C39 N28 1.434(9) . ?
C39 N26 1.481(9) . ?
C40 O15 1.225(10) . ?
C40 N27 1.337(10) . ?
C40 N28 1.441(10) . ?
C41 N26 1.414(9) . ?
C41 N29 1.492(9) . ?
C42 N28 1.408(9) . ?
C42 N31 1.460(9) . ?
C43 O8 1.218(9) . ?
C43 N29 1.343(9) . ?
C43 N30 1.377(9) . ?
C44 N31 1.433(9) . ?
C44 N29 1.471(10) . ?
C44 C45 1.587(10) . ?
C45 N30 1.397(9) . ?
C45 N32 1.511(9) . ?
C46 O16 1.195(9) . ?
C46 N32 1.385(10) . ?
C46 N31 1.426(9) . ?
C47 N30 1.448(9) . ?
C47 N1 1.497(9) . ?
C48 N32 1.383(9) . ?
C48 N3 1.441(9) . ?
C49 C52 1.482(11) . ?
C49 C51 1.511(11) . ?
C49 C50 1.538(11) . ?
C49 C53 1.576(11) . ?
C50 Br1 1.967(8) . ?
C51 Br2 1.967(9) . ?
C52 Br3 1.981(8) . ?
C53 N54 1.517(10) . ?
C55 N54 1.347(9) . ?
C55 C56 1.454(12) . ?
C56 C57 1.364(13) . ?
C57 C58 1.396(13) . ?
C58 C59 1.357(12) . ?
C59 N54 1.387(11) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.023 0.019 0.000 2318 953 ' '
