#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052593.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_7052593
loop_
_publ_author_name
'Gromov, Sergey P.'
'Vedernikov, Artem I.'
'Lobova, Natalia A.'
'Kuz'mina, Lyudmila G.'
'Basok, Stepan S.'
'Strelenko, Yuri A.'
'Alfimov, Michael V.'
'Howard, Judith A. K.'
_publ_section_title
;
 Controlled self-assembly of bis(crown)stilbenes into unusual
 bis-sandwich complexes: structure and stereoselective [2+2]
 photocycloaddition
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              724
_journal_paper_doi               10.1039/c0nj00780c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C53 H76 Cl2 N2 O20'
_chemical_formula_weight         1132.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   21.0741(3)
_cell_length_b                   21.0741(3)
_cell_length_c                   33.4590(6)
_cell_measurement_temperature    100(2)
_cell_volume                     12868.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  Microstar
_diffrn_measurement_method       /W
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14469
_diffrn_reflns_theta_full        68.34
_diffrn_reflns_theta_max         68.34
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.7544
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5418
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1273P)²+12.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                4541
_reflns_number_total             4708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00780C.TXT
_cod_data_source_block           1c+C3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_sg_symbol_H-M      R32
_cod_database_code               7052593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
Cl1 Cl 0.3333 0.10939(5) 0.1667 0.0681(4) Uani 1 2 d S . .
O13 O 0.39455(19) 0.17863(17) 0.15639(13) 0.0859(10) Uani 1 1 d . . .
O14 O 0.3161(2) 0.0616(2) 0.13253(14) 0.0974(13) Uani 1 1 d . . .
Cl2 Cl 0.3333 0.6667 0.14384(10) 0.0474(6) Uani 0.50 3 d SPD . .
O21 O 0.3943(2) 0.7277(2) 0.1667 0.126(2) Uani 1 2 d SDU . .
O22 O 0.3333 0.6667 0.1025(4) 0.098(4) Uani 0.50 3 d SPDU . .
Cl3 Cl 0.0000 0.0000 0.00847(7) 0.0509(10) Uani 0.50 3 d SPD . .
O31 O 0.0000 0.0643(2) 0.0000 0.0978(18) Uani 1 2 d SDU . .
O32 O 0.0000 0.0000 0.0509(2) 0.0501(18) Uani 0.50 3 d SPD . .
O1 O 0.1199(10) 0.6647(12) 0.0825(7) 0.033(3) Uani 0.50 1 d PU A -1
O2 O 0.1620(11) 0.8098(9) 0.1080(6) 0.059(5) Uani 0.50 1 d PD A -1
O3 O 0.0684(5) 0.8636(4) 0.1175(2) 0.041(2) Uani 0.50 1 d PD A -1
O4 O -0.0488(15) 0.7865(16) 0.0586(10) 0.064(5) Uani 0.50 1 d P A -1
O5 O -0.0992(7) 0.6356(6) 0.0420(4) 0.042(2) Uani 0.50 1 d PU A -1
O6 O -0.0115(7) 0.5756(7) 0.0601(3) 0.035(2) Uani 0.50 1 d PU A -1
O7 O 0.3226(14) 0.4382(10) 0.2472(7) 0.042(4) Uani 0.50 1 d PU A -1
O8 O 0.4751(7) 0.5046(10) 0.2276(5) 0.045(3) Uani 0.50 1 d PDU A -1
O9 O 0.5359(11) 0.4063(11) 0.2156(6) 0.120(7) Uani 0.50 1 d PDU A -1
O10 O 0.4673(14) 0.2990(14) 0.2780(8) 0.051(3) Uani 0.50 1 d PU A -1
O11 O 0.3192(7) 0.2285(7) 0.2964(4) 0.043(2) Uani 0.50 1 d PU A -1
O12 O 0.2512(7) 0.3102(7) 0.2807(3) 0.033(2) Uani 0.50 1 d PU A -1
C1 C 0.1916(9) 0.7181(9) 0.0983(6) 0.035(3) Uani 0.50 1 d PU A -1
H1D H 0.1909 0.7150 0.1278 0.042 Uiso 0.50 1 calc PR A -1
H1E H 0.2292 0.7071 0.0882 0.042 Uiso 0.50 1 calc PR A -1
C2 C 0.2097(10) 0.7903(11) 0.0864(7) 0.036(3) Uani 0.50 1 d PDU A -1
H2A H 0.2026 0.7918 0.0573 0.043 Uiso 0.50 1 calc PR A -1
H2B H 0.2616 0.8254 0.0928 0.043 Uiso 0.50 1 calc PR A -1
C3 C 0.1805(10) 0.8856(9) 0.1027(7) 0.067(6) Uani 0.50 1 d PDU A -1
H3A H 0.2339 0.9183 0.1064 0.080 Uiso 0.50 1 calc PR A -1
H3B H 0.1677 0.8927 0.0752 0.080 Uiso 0.50 1 calc PR A -1
C4 C 0.1424(9) 0.9033(10) 0.1301(6) 0.056(4) Uani 0.50 1 d PDU A -1
H4A H 0.1605 0.9567 0.1300 0.067 Uiso 0.50 1 calc PR A -1
H4B H 0.1478 0.8885 0.1575 0.067 Uiso 0.50 1 calc PR A -1
C5 C 0.0365(9) 0.8969(9) 0.0933(5) 0.049(3) Uani 0.50 1 d PDU A -1
H5A H 0.0643 0.9147 0.0680 0.059 Uiso 0.50 1 calc PR A -1
H5B H 0.0397 0.9395 0.1077 0.059 Uiso 0.50 1 calc PR A -1
C6 C -0.0433(8) 0.8423(8) 0.0840(5) 0.055(3) Uani 0.50 1 d PU A -1
H6A H -0.0700 0.8203 0.1092 0.066 Uiso 0.50 1 calc PR A -1
H6B H -0.0663 0.8680 0.0711 0.066 Uiso 0.50 1 calc PR A -1
C7 C -0.1172(12) 0.7367(9) 0.0420(7) 0.068(5) Uani 0.50 1 d PU A -1
H7A H -0.1351 0.7639 0.0259 0.082 Uiso 0.50 1 calc PR A -1
H7B H -0.1527 0.7114 0.0639 0.082 Uiso 0.50 1 calc PR A -1
C8 C -0.1134(8) 0.6812(8) 0.0164(6) 0.050(4) Uani 0.50 1 d PU A -1
H8A H -0.1604 0.6516 0.0020 0.060 Uiso 0.50 1 calc PR A -1
H8B H -0.0738 0.7055 -0.0036 0.060 Uiso 0.50 1 calc PR A -1
C9 C -0.1046(6) 0.5756(6) 0.0194(4) 0.039(3) Uani 0.50 1 d PU A -1
H9A H -0.0702 0.5940 -0.0035 0.047 Uiso 0.50 1 calc PR A -1
H9B H -0.1550 0.5453 0.0089 0.047 Uiso 0.50 1 calc PR A -1
C10 C -0.0862(7) 0.5313(7) 0.0462(4) 0.044(2) Uani 0.50 1 d PU A -1
H10A H -0.1201 0.5138 0.0693 0.053 Uiso 0.50 1 calc PR A -1
H10B H -0.0914 0.4880 0.0317 0.053 Uiso 0.50 1 calc PR A -1
C11 C 0.0208(8) 0.5455(9) 0.0833(4) 0.037(3) Uani 0.50 1 d PU A -1
C12 C -0.0150(5) 0.4743(5) 0.0939(3) 0.0391(17) Uani 0.50 1 d PU A -1
H12A H -0.0635 0.4421 0.0850 0.047 Uiso 0.50 1 calc PR A -1
C13 C 0.0219(8) 0.4494(6) 0.1186(3) 0.034(2) Uani 0.50 1 d PU A -1
H13A H -0.0022 0.3990 0.1257 0.041 Uiso 0.50 1 calc PR A -1
C14 C 0.0916(5) 0.4950(4) 0.13290(19) 0.0340(14) Uani 0.50 1 d PU A -1
C15 C 0.1262(5) 0.5676(4) 0.1216(2) 0.0317(15) Uani 0.50 1 d PU A -1
H15A H 0.1745 0.5997 0.1310 0.038 Uiso 0.50 1 calc PR A -1
C16 C 0.0925(7) 0.5955(9) 0.0967(5) 0.035(3) Uani 0.50 1 d PU A -1
C17 C 0.1306(6) 0.4707(6) 0.1604(3) 0.033(3) Uani 0.50 1 d PU A -1
H17A H 0.1812 0.5038 0.1649 0.039 Uiso 0.50 1 calc PR A -1
C18 C 0.1006(3) 0.4067(3) 0.17914(16) 0.0376(12) Uani 0.50 1 d PU A -1
H18A H 0.0499 0.3737 0.1749 0.045 Uiso 0.50 1 calc PR A -1
C19 C 0.1398(6) 0.3833(8) 0.2058(3) 0.035(2) Uani 0.50 1 d PU A -1
C20 C 0.2141(5) 0.4260(5) 0.2150(2) 0.0350(19) Uani 0.50 1 d PU A -1
H20A H 0.2412 0.4738 0.2039 0.042 Uiso 0.50 1 calc PR A -1
C21 C 0.2494(8) 0.4015(7) 0.2395(4) 0.031(3) Uani 0.50 1 d PU A -1
C22 C 0.2118(7) 0.3308(6) 0.2567(4) 0.030(3) Uani 0.50 1 d PU A -1
C23 C 0.1340(5) 0.2879(5) 0.2493(2) 0.0420(18) Uani 0.50 1 d PU A -1
H23A H 0.1057 0.2411 0.2613 0.050 Uiso 0.50 1 calc PR A -1
C24 C 0.1010(5) 0.3157(6) 0.2245(3) 0.0416(16) Uani 0.50 1 d PU A -1
H24A H 0.0496 0.2873 0.2200 0.050 Uiso 0.50 1 calc PR A -1
C25 C 0.3656(10) 0.5132(11) 0.2321(7) 0.048(4) Uani 0.50 1 d PU A -1
H25A H 0.3455 0.5437 0.2423 0.057 Uiso 0.50 1 calc PR A -1
H25B H 0.3641 0.5134 0.2025 0.057 Uiso 0.50 1 calc PR A -1
C26 C 0.4428(14) 0.5430(15) 0.2463(9) 0.059(6) Uani 0.50 1 d PDU A -1
H26A H 0.4720 0.5958 0.2398 0.070 Uiso 0.50 1 calc PR A -1
H26B H 0.4430 0.5375 0.2757 0.070 Uiso 0.50 1 calc PR A -1
C27 C 0.5513(7) 0.5298(8) 0.2363(5) 0.042(3) Uani 0.50 1 d PDU A -1
H27A H 0.5573 0.5241 0.2652 0.050 Uiso 0.50 1 calc PR A -1
H27B H 0.5815 0.5824 0.2294 0.050 Uiso 0.50 1 calc PR A -1
C28 C 0.5762(15) 0.4853(11) 0.2122(6) 0.068(6) Uani 0.50 1 d PDU A -1
H28A H 0.5759 0.4977 0.1836 0.082 Uiso 0.50 1 calc PR A -1
H28B H 0.6277 0.5023 0.2195 0.082 Uiso 0.50 1 calc PR A -1
C29 C 0.5747(12) 0.3907(10) 0.2459(6) 0.067(5) Uani 0.50 1 d PDU A -1
H29A H 0.5796 0.4188 0.2705 0.080 Uiso 0.50 1 calc PR A -1
H29B H 0.6242 0.4037 0.2364 0.080 Uiso 0.50 1 calc PR A -1
C30 C 0.5302(9) 0.3109(10) 0.2536(5) 0.062(4) Uani 0.50 1 d PU A -1
H30A H 0.5132 0.2838 0.2281 0.075 Uiso 0.50 1 calc PR A -1
H30B H 0.5597 0.2936 0.2680 0.075 Uiso 0.50 1 calc PR A -1
C31 C 0.4274(9) 0.2238(9) 0.2907(5) 0.054(3) Uani 0.50 1 d PU A -1
H31A H 0.4062 0.1912 0.2672 0.065 Uiso 0.50 1 calc PR A -1
H31B H 0.4604 0.2105 0.3047 0.065 Uiso 0.50 1 calc PR A -1
C32 C 0.3703(9) 0.2158(9) 0.3169(6) 0.052(3) Uani 0.50 1 d PU A -1
H32A H 0.3450 0.1657 0.3282 0.063 Uiso 0.50 1 calc PR A -1
H32B H 0.3918 0.2510 0.3393 0.063 Uiso 0.50 1 calc PR A -1
C33 C 0.2650(7) 0.2253(7) 0.3206(4) 0.045(3) Uani 0.50 1 d PU A -1
H33A H 0.2868 0.2642 0.3412 0.054 Uiso 0.50 1 calc PR A -1
H33B H 0.2394 0.1773 0.3343 0.054 Uiso 0.50 1 calc PR A -1
C34 C 0.2124(8) 0.2353(6) 0.2961(4) 0.046(3) Uani 0.50 1 d PU A -1
H34A H 0.1941 0.1997 0.2738 0.055 Uiso 0.50 1 calc PR A -1
H34B H 0.1702 0.2276 0.3126 0.055 Uiso 0.50 1 calc PR A -1
N1 N 0.01237(16) 0.71409(17) 0.09744(7) 0.0474(6) Uani 1 1 d U . .
H1A H -0.0072 0.7295 0.0781 0.071 Uiso 1 1 calc R . .
H1B H 0.0156 0.6752 0.0882 0.071 Uiso 1 1 calc R . .
H1C H 0.0579 0.7512 0.1039 0.071 Uiso 1 1 calc R . .
C35 C -0.0345(2) 0.6922(3) 0.13281(9) 0.0605(10) Uani 1 1 d U . .
H35A H -0.0840 0.6523 0.1253 0.073 Uiso 1 1 calc R . .
H35B H -0.0392 0.7343 0.1420 0.073 Uiso 1 1 calc R . .
C36 C -0.0066(2) 0.6667 0.1667 0.0442(10) Uani 1 2 d SU . .
H36A H 0.0006 0.6261 0.1575 0.053 Uiso 1 1 d R . .
C1S C 0.6605(3) 0.4420(3) -0.0001(2) 0.052(2) Uani 0.663(17) 1 d PGU B 1
H1SA H 0.6506 0.3963 -0.0110 0.062 Uiso 0.663(17) 1 calc PR B 1
C2S C 0.6936(4) 0.4639(4) 0.03713(18) 0.087(3) Uani 0.663(17) 1 d PGU B 1
H2SA H 0.7064 0.4333 0.0517 0.105 Uiso 0.663(17) 1 calc PR B 1
C3S C 0.7080(3) 0.5307(4) 0.05308(14) 0.074(3) Uani 0.663(17) 1 d PGU B 1
H3SA H 0.7307 0.5457 0.0785 0.089 Uiso 0.663(17) 1 calc PR B 1
C4S C 0.6893(4) 0.5756(3) 0.0318(2) 0.101(3) Uani 0.663(17) 1 d PGU B 1
H4SA H 0.6991 0.6213 0.0427 0.121 Uiso 0.663(17) 1 calc PR B 1
C5S C 0.6561(4) 0.5537(5) -0.0055(2) 0.093(4) Uani 0.663(17) 1 d PGU B 1
H5SA H 0.6433 0.5843 -0.0200 0.112 Uiso 0.663(17) 1 calc PR B 1
C6S C 0.6417(3) 0.4869(5) -0.02142(13) 0.093(4) Uani 0.663(17) 1 d PGU B 1
H6SA H 0.6191 0.4719 -0.0469 0.111 Uiso 0.663(17) 1 calc PR B 1
C7S C 0.6514(8) 0.4573(7) -0.0088(4) 0.052(5) Uani 0.337(17) 1 d PGU B 2
H7SA H 0.6331 0.4202 -0.0287 0.062 Uiso 0.337(17) 1 calc PR B 2
C8S C 0.6799(12) 0.4473(9) 0.0265(6) 0.181(18) Uani 0.337(17) 1 d PGU B 2
H8SA H 0.6811 0.4033 0.0308 0.217 Uiso 0.337(17) 1 calc PR B 2
C9S C 0.7067(11) 0.5016(13) 0.0557(4) 0.110(9) Uani 0.337(17) 1 d PGU B 2
H9SA H 0.7262 0.4948 0.0798 0.132 Uiso 0.337(17) 1 calc PR B 2
C10S C 0.7050(11) 0.5659(10) 0.0494(5) 0.117(10) Uani 0.337(17) 1 d PGU B 2
H10C H 0.7233 0.6031 0.0693 0.140 Uiso 0.337(17) 1 calc PR B 2
C11S C 0.6764(12) 0.5760(7) 0.0141(6) 0.150(13) Uani 0.337(17) 1 d PGU B 2
H11A H 0.6752 0.6199 0.0098 0.180 Uiso 0.337(17) 1 calc PR B 2
C12S C 0.6496(9) 0.5216(9) -0.0151(4) 0.073(5) Uani 0.337(17) 1 d PGU B 2
H12B H 0.6301 0.5285 -0.0392 0.088 Uiso 0.337(17) 1 calc PR B 2
C13S C 1.0183(11) 0.9318(8) 0.1905(4) 0.090(5) Uiso 0.33 1 d PG C -1
H13B H 1.0190 0.8870 0.1900 0.108 Uiso 0.33 1 calc PR C -1
C14S C 1.0838(7) 0.9982(12) 0.1914(4) 0.121(8) Uiso 0.33 1 d PG C -1
H14A H 1.1292 0.9988 0.1915 0.145 Uiso 0.33 1 calc PR C -1
C15S C 1.0829(6) 1.0636(8) 0.1922(4) 0.073(3) Uiso 0.33 1 d PG C -1
H15B H 1.1276 1.1090 0.1929 0.087 Uiso 0.33 1 calc PR C -1
C16S C 1.0164(8) 1.0627(6) 0.1921(4) 0.082(4) Uiso 0.33 1 d PG C -1
H16A H 1.0158 1.1075 0.1927 0.098 Uiso 0.33 1 calc PR C -1
C17S C 0.9510(5) 0.9963(8) 0.1912(4) 0.091(5) Uiso 0.33 1 d PG C -1
H17B H 0.9056 0.9957 0.1911 0.109 Uiso 0.33 1 calc PR C -1
C18S C 0.9519(7) 0.9308(6) 0.1904(3) 0.068(3) Uiso 0.33 1 d PG C -1
H18B H 0.9072 0.8855 0.1898 0.082 Uiso 0.33 1 calc PR C -1
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'
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'
Cl Cl 0.3639 0.7018 '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
O13 Cl1 O13 110.3(3) 12 . ?
O13 Cl1 O14 107.8(3) 12 12 ?
O13 Cl1 O14 110.3(2) . 12 ?
O13 Cl1 O14 110.3(2) 12 . ?
O13 Cl1 O14 107.8(3) . . ?
O14 Cl1 O14 110.3(3) 12 . ?
O22 Cl2 O21 120.72(15) . 2_665 ?
O22 Cl2 O21 120.72(15) . . ?
O21 Cl2 O21 96.2(2) 2_665 . ?
O22 Cl2 O21 120.72(15) . 3_565 ?
O21 Cl2 O21 96.2(2) 2_665 3_565 ?
O21 Cl2 O21 96.2(2) . 3_565 ?
O22 Cl2 Cl2 180.0 . 10_455 ?
O21 Cl2 Cl2 59.28(15) 2_665 10_455 ?
O21 Cl2 Cl2 59.28(15) . 10_455 ?
O21 Cl2 Cl2 59.28(15) 3_565 10_455 ?
Cl2 O21 Cl2 61.4(3) 10_455 . ?
Cl3 Cl3 O31 78.18(11) 4 3 ?
Cl3 Cl3 O31 78.18(11) 4 2 ?
O31 Cl3 O31 115.92(7) 3 2 ?
Cl3 Cl3 O31 78.18(11) 4 . ?
O31 Cl3 O31 115.92(7) 3 . ?
O31 Cl3 O31 115.92(7) 2 . ?
Cl3 Cl3 O32 180.0 4 . ?
O31 Cl3 O32 101.82(11) 3 . ?
O31 Cl3 O32 101.82(11) 2 . ?
O31 Cl3 O32 101.82(11) . . ?
Cl3 Cl3 O32 0.0 4 4 ?
O31 Cl3 O32 78.18(11) 3 4 ?
O31 Cl3 O32 78.18(11) 2 4 ?
O31 Cl3 O32 78.18(11) . 4 ?
O32 Cl3 O32 180.0 . 4 ?
Cl3 O31 Cl3 23.6(2) . 4 ?
Cl3 O32 Cl3 0.0 . 4 ?
C16 O1 C1 115(2) . . ?
C3 O2 C2 113.9(16) . . ?
C4 O3 C5 121.6(13) . . ?
C7 O4 C6 119(3) . . ?
C8 O5 C9 109.1(12) . . ?
C11 O6 C10 120.7(12) . . ?
C21 O7 C25 118(2) . . ?
C26 O8 C27 117.1(16) . . ?
C29 O9 C28 104.2(19) . . ?
C31 O10 C30 110(2) . . ?
C33 O11 C32 113.5(12) . . ?
C22 O12 C34 116.7(12) . . ?
C2 C1 O1 110.1(18) . . ?
C1 C2 O2 108.0(15) . . ?
C4 C3 O2 109.9(16) . . ?
C3 C4 O3 104.9(15) . . ?
O3 C5 C6 110.8(12) . . ?
O4 C6 C5 110.7(18) . . ?
O4 C7 C8 112(2) . . ?
O5 C8 C7 107.1(15) . . ?
O5 C9 C10 108.0(10) . . ?
O6 C10 C9 109.3(10) . . ?
C12 C11 O6 122.0(14) . . ?
C12 C11 C16 122.7(13) . . ?
O6 C11 C16 115.2(14) . . ?
C11 C12 C13 117.7(10) . . ?
C14 C13 C12 122.7(9) . . ?
C13 C14 C15 117.9(8) . . ?
C13 C14 C17 123.8(7) . . ?
C15 C14 C17 118.3(8) . . ?
C14 C15 C16 122.1(9) . . ?
O1 C16 C15 128.8(14) . . ?
O1 C16 C11 114.2(16) . . ?
C15 C16 C11 116.9(14) . . ?
C18 C17 C14 125.4(8) . . ?
C17 C18 C19 124.8(9) . . ?
C24 C19 C20 117.4(9) . . ?
C24 C19 C18 118.6(10) . . ?
C20 C19 C18 124.0(12) . . ?
C21 C20 C19 122.3(10) . . ?
O7 C21 C20 125.0(15) . . ?
O7 C21 C22 113.6(16) . . ?
C20 C21 C22 121.1(13) . . ?
O12 C22 C21 117.6(13) . . ?
O12 C22 C23 125.4(12) . . ?
C21 C22 C23 116.9(14) . . ?
C24 C23 C22 119.4(10) . . ?
C19 C24 C23 122.6(9) . . ?
O7 C25 C26 107(2) . . ?
O8 C26 C25 110(2) . . ?
O8 C27 C28 109.1(16) . . ?
O9 C28 C27 119(2) . . ?
O9 C29 C30 105.8(16) . . ?
O10 C30 C29 107.3(18) . . ?
C32 C31 O10 107.8(18) . . ?
O11 C32 C31 110.9(15) . . ?
O11 C33 C34 109.4(11) . . ?
O12 C34 C33 107.3(11) . . ?
N1 C35 C36 113.7(3) . . ?
C35 C36 C35 110.1(4) 11_565 . ?
C2S C1S C6S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C14S C13S C18S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C17S C16S C15S 120.0 . . ?
C18S C17S C16S 120.0 . . ?
C17S C18S C13S 120.0 . . ?
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
Cl1 O13 1.425(3) 12 ?
Cl1 O13 1.425(3) . ?
Cl1 O14 1.444(4) 12 ?
Cl1 O14 1.444(4) . ?
Cl2 O22 1.384(13) . ?
Cl2 O21 1.495(5) 2_665 ?
Cl2 O21 1.495(5) . ?
Cl2 O21 1.495(5) 3_565 ?
Cl2 Cl2 1.528(7) 10_455 ?
O21 Cl2 1.495(5) 10_455 ?
Cl3 Cl3 0.567(5) 4 ?
Cl3 O31 1.384(5) 3 ?
Cl3 O31 1.384(5) 2 ?
Cl3 O31 1.384(5) . ?
Cl3 O32 1.419(8) . ?
Cl3 O32 1.986(8) 4 ?
O31 Cl3 1.384(5) 4 ?
O32 Cl3 1.986(8) 4 ?
O1 C16 1.36(3) . ?
O1 C1 1.46(3) . ?
O2 C3 1.453(13) . ?
O2 C2 1.454(12) . ?
O3 C4 1.417(11) . ?
O3 C5 1.439(10) . ?
O4 C7 1.40(3) . ?
O4 C6 1.41(4) . ?
O5 C8 1.426(16) . ?
O5 C9 1.428(17) . ?
O6 C11 1.379(11) . ?
O6 C10 1.447(17) . ?
O7 C21 1.36(3) . ?
O7 C25 1.46(3) . ?
O8 C26 1.436(13) . ?
O8 C27 1.446(10) . ?
O9 C29 1.439(13) . ?
O9 C28 1.447(14) . ?
O10 C31 1.44(3) . ?
O10 C30 1.47(4) . ?
O11 C33 1.375(19) . ?
O11 C32 1.410(15) . ?
O12 C22 1.372(13) . ?
O12 C34 1.462(16) . ?
C1 C2 1.43(3) . ?
C3 C4 1.39(3) . ?
C5 C6 1.52(2) . ?
C7 C8 1.49(2) . ?
C9 C10 1.481(14) . ?
C11 C12 1.347(17) . ?
C11 C16 1.415(15) . ?
C12 C13 1.404(15) . ?
C13 C14 1.378(13) . ?
C14 C15 1.378(12) . ?
C14 C17 1.483(14) . ?
C15 C16 1.40(2) . ?
C17 C18 1.328(11) . ?
C18 C19 1.461(12) . ?
C19 C24 1.386(13) . ?
C19 C20 1.395(15) . ?
C20 C21 1.369(19) . ?
C21 C22 1.414(13) . ?
C22 C23 1.443(16) . ?
C23 C24 1.389(13) . ?
C25 C26 1.50(3) . ?
C27 C28 1.52(3) . ?
C29 C30 1.48(2) . ?
C31 C32 1.43(2) . ?
C33 C34 1.475(14) . ?
N1 C35 1.460(4) . ?
C35 C36 1.495(4) . ?
C36 C35 1.495(4) 11_565 ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C8S C9S 1.3900 . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
C13S C14S 1.3900 . ?
C13S C18S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
C16S C17S 1.3900 . ?
C17S C18S 1.3900 . ?
