#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210606.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_7210606
loop_
_publ_author_name
'Danylyuk, Oksana'
'Fedin, Vladimir P.'
'Sashuk, Volodymyr'
_publ_section_title
;
 Host--guest complexes of cucurbit[6]uril with isoprenaline: the effect of
 the metal ion on the crystallization pathway and supramolecular
 architecture
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7414
_journal_paper_doi               10.1039/c3ce41236a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C47 H78 Cl N25 O27'
_chemical_formula_weight         1460.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            18
_cell_length_a                   50.5752(14)
_cell_length_b                   50.5752(14)
_cell_length_c                   12.5528(2)
_cell_measurement_reflns_used    11574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.303
_cell_measurement_theta_min      3.492
_cell_volume                     27806.5(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            18723
_diffrn_reflns_theta_full        71.44
_diffrn_reflns_theta_max         71.44
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             13361
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0722
_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)+(0.1044P)²+99.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                9551
_reflns_number_total             11534
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce41236a.txt
_cod_data_source_block           q6_isopr_100
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7210606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
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
O3W O 0.33080(18) 0.19260(16) 1.3254(7) 0.0636(19) Uani 0.663(5) 1 d P A 1
O7W O 0.31661(15) 0.1118(2) 1.8227(6) 0.081(2) Uani 0.663(5) 1 d P A 1
O8W O 0.29851(11) 0.21147(14) 0.6085(4) 0.0856(17) Uani 0.663(5) 1 d P A 1
O12W O 0.3460(2) 0.0383(2) 1.1936(8) 0.137(3) Uani 0.663(5) 1 d P A 1
O14W O 0.3083(2) -0.0192(3) 1.1871(16) 0.243(9) Uani 0.663(5) 1 d P A 1
C10X C 0.21070(15) 0.08529(11) 1.4030(4) 0.0481(12) Uani 0.68 1 d P A 1
H10A H 0.1928 0.0651 1.4146 0.072 Uiso 0.68 1 calc PR A 1
H10B H 0.2087 0.1005 1.4450 0.072 Uiso 0.68 1 calc PR A 1
H10C H 0.2291 0.0850 1.4251 0.072 Uiso 0.68 1 calc PR A 1
C11X C 0.21236(13) 0.07006(11) 1.2153(4) 0.0445(11) Uani 0.68 1 d P A 1
H11A H 0.2159 0.0768 1.1409 0.067 Uiso 0.68 1 calc PR A 1
H11B H 0.1923 0.0515 1.2218 0.067 Uiso 0.68 1 calc PR A 1
H11C H 0.2283 0.0657 1.2386 0.067 Uiso 0.68 1 calc PR A 1
C3X C 0.28437(13) 0.21624(13) 1.0633(6) 0.0484(13) Uani 0.663(5) 1 d PU A 1
H3X H 0.2844 0.2252 1.1299 0.058 Uiso 0.663(5) 1 calc PR A 1
C2X C 0.29101(11) 0.23352(12) 0.9693(6) 0.0496(13) Uani 0.663(5) 1 d PU A 1
C1X C 0.2912(4) 0.2203(3) 0.8711(7) 0.048(2) Uani 0.663(5) 1 d PU A 1
C6X C 0.28474(12) 0.19051(14) 0.8685(5) 0.0453(13) Uani 0.663(5) 1 d PU A 1
H6X H 0.2844 0.1813 0.8023 0.054 Uiso 0.663(5) 1 calc PR A 1
C5X C 0.2787(2) 0.17375(17) 0.9618(6) 0.0473(16) Uani 0.663(5) 1 d PU A 1
H5X H 0.2750 0.1534 0.9590 0.057 Uiso 0.663(5) 1 calc PR A 1
C4X C 0.2779(4) 0.1863(3) 1.0589(8) 0.051(3) Uani 0.663(5) 1 d PU A 1
C7X C 0.27630(12) 0.16803(10) 1.1565(4) 0.0387(10) Uani 0.663(5) 1 d PU A 1
H7X H 0.2934 0.1636 1.1596 0.046 Uiso 0.663(5) 1 calc PR A 1
C8X C 0.2450(3) 0.1392(4) 1.1655(17) 0.042(3) Uani 0.663(5) 1 d PU A 1
H8X1 H 0.2286 0.1444 1.1613 0.050 Uiso 0.663(5) 1 calc PR A 1
H8X2 H 0.2420 0.1249 1.1068 0.050 Uiso 0.663(5) 1 calc PR A 1
C9X C 0.2131(2) 0.0937(3) 1.2810(8) 0.0418(19) Uani 0.663(5) 1 d PU A 1
H9X H 0.1957 0.0968 1.2612 0.050 Uiso 0.663(5) 1 calc PR A 1
O1X O 0.29894(11) 0.23884(11) 0.7830(4) 0.0724(15) Uani 0.663(5) 1 d PU A 1
H1X H 0.2990 0.2291 0.7289 0.109 Uiso 0.663(5) 1 calc PR A 1
O2X O 0.29810(16) 0.26315(16) 0.9666(7) 0.0544(17) Uani 0.35 1 d PU A 1
H2X H 0.2974 0.2690 1.0286 0.082 Uiso 0.35 1 calc PR A 1
O3X O 0.27796(17) 0.18796(19) 1.2389(6) 0.0529(15) Uani 0.663(5) 1 d PU A 1
H3X1 H 0.2963 0.2007 1.2517 0.079 Uiso 0.663(5) 1 calc PR A 1
N1X N 0.24382(16) 0.1249(3) 1.2692(9) 0.050(2) Uani 0.663(5) 1 d PU A 1
H1X1 H 0.2454 0.1379 1.3233 0.060 Uiso 0.663(5) 1 calc PR A 1
H1X2 H 0.2601 0.1216 1.2746 0.060 Uiso 0.663(5) 1 calc PR A 1
C3XA C 0.2822(3) 0.2093(3) 1.0076(12) 0.056(3) Uani 0.337(5) 1 d PU A 2
H3XA H 0.2789 0.2210 1.0593 0.067 Uiso 0.337(5) 1 calc PR A 2
C1XA C 0.2928(3) 0.2025(6) 0.8259(13) 0.091(4) Uani 0.337(5) 1 d PU A 2
C2XA C 0.2900(8) 0.2202(8) 0.9040(18) 0.065(4) Uani 0.337(5) 1 d PU A 2
C6XA C 0.2906(4) 0.1728(4) 0.8558(13) 0.099(5) Uani 0.337(5) 1 d PU A 2
H6XA H 0.2957 0.1616 0.8076 0.119 Uiso 0.337(5) 1 calc PR A 2
C5XA C 0.2810(5) 0.1632(4) 0.9537(17) 0.072(5) Uani 0.337(5) 1 d PU A 2
H5XA H 0.2747 0.1425 0.9697 0.087 Uiso 0.337(5) 1 calc PR A 2
C4XA C 0.2793(6) 0.1811(6) 1.0365(18) 0.043(3) Uani 0.337(5) 1 d PU A 2
C7XA C 0.2602(3) 0.1705(3) 1.1552(9) 0.058(3) Uani 0.337(5) 1 d PU A 2
H7XA H 0.2421 0.1734 1.1560 0.070 Uiso 0.337(5) 1 calc PR A 2
C8XA C 0.2518(7) 0.1392(9) 1.165(4) 0.045(5) Uani 0.337(5) 1 d PU A 2
H8X3 H 0.2706 0.1377 1.1676 0.054 Uiso 0.337(5) 1 calc PR A 2
H8X4 H 0.2401 0.1280 1.1015 0.054 Uiso 0.337(5) 1 calc PR A 2
C9XA C 0.2204(6) 0.0930(6) 1.303(2) 0.065(6) Uani 0.337(5) 1 d PU A 2
O1XA O 0.3003(3) 0.2120(4) 0.7224(8) 0.150(7) Uani 0.337(5) 1 d PU A 2
H1XA H 0.3025 0.2295 0.7157 0.226 Uiso 0.337(5) 1 calc PR A 2
O2XB O 0.2949(2) 0.2483(3) 0.8739(15) 0.120(5) Uani 0.337(5) 1 d PU A 2
H2XB H 0.2927 0.2572 0.9269 0.180 Uiso 0.337(5) 1 calc PR A 2
O3XA O 0.2817(7) 0.1851(6) 1.2608(17) 0.119(10) Uani 0.337(5) 1 d PU A 2
H3X2 H 0.2994 0.1883 1.2480 0.178 Uiso 0.337(5) 1 calc PR A 2
N1XA N 0.2329(4) 0.1238(4) 1.2636(16) 0.046(4) Uani 0.337(5) 1 d PU A 2
H1X3 H 0.2443 0.1359 1.3194 0.055 Uiso 0.337(5) 1 calc PR A 2
H1X4 H 0.2163 0.1266 1.2583 0.055 Uiso 0.337(5) 1 calc PR A 2
C10A C 0.1889(5) 0.0790(5) 1.350(2) 0.050(5) Uani 0.16 1 d P A 2
H10D H 0.1762 0.0583 1.3219 0.075 Uiso 0.16 1 calc PR A 2
H10E H 0.1796 0.0914 1.3312 0.075 Uiso 0.16 1 calc PR A 2
H10F H 0.1902 0.0781 1.4277 0.075 Uiso 0.16 1 calc PR A 2
C11A C 0.2344(4) 0.0770(6) 1.2948(19) 0.053(6) Uani 0.16 1 d P A 2
H11D H 0.2205 0.0570 1.2638 0.080 Uiso 0.16 1 calc PR A 2
H11E H 0.2408 0.0744 1.3657 0.080 Uiso 0.16 1 calc PR A 2
H11F H 0.2524 0.0879 1.2489 0.080 Uiso 0.16 1 calc PR A 2
O7WA O 0.3277(5) 0.1172(4) 1.7800(14) 0.140(9) Uani 0.337(5) 1 d P A 2
O8WA O 0.3107(3) 0.2866(3) 1.0386(14) 0.109(5) Uani 0.337(5) 1 d P A 2
O3WA O 0.3354(6) 0.1897(6) 1.326(3) 0.125(10) Uani 0.337(5) 1 d P A 2
O14A O 0.3342(10) -0.0166(7) 1.152(2) 0.271(17) Uani 0.337(5) 1 d P A 2
O2XA O 0.2864(3) 0.1773(3) 0.7756(9) 0.093(4) Uani 0.30 1 d P B 3
C10B C 0.2258(8) 0.0787(8) 1.390(3) 0.080(10) Uani 0.16 1 d P C 3
C11B C 0.1986(6) 0.0777(6) 1.218(2) 0.058(6) Uani 0.16 1 d P D 3
O1W O 0.20573(7) -0.01638(8) 1.7747(2) 0.0766(9) Uani 1 1 d . . .
O2W O 0.27036(7) 0.21737(6) 1.4341(2) 0.0648(7) Uani 1 1 d . . .
O5W O 0.16645(9) 0.17712(8) 1.5630(3) 0.0963(12) Uani 1 1 d . . .
O6W O 0.06124(10) 0.03323(9) 1.6513(3) 0.0705(15) Uani 0.720(9) 1 d P E 1
O6WA O 0.0300(5) 0.0363(4) 1.802(3) 0.25(2) Uani 0.280(9) 1 d P E 2
O10W O 0.0000 0.0000 1.3910(10) 0.173(4) Uani 1 3 d S . .
Cl1 Cl 0.04788(9) 0.07041(13) 1.1184(3) 0.1374(19) Uani 0.50 1 d P F 1
Cl1A Cl 0.06025(17) 0.09550(17) 1.1878(6) 0.128(2) Uani 0.30 1 d P G 2
Cl1B Cl 0.009(2) 0.0404(7) 1.016(3) 0.43(3) Uani 0.20 1 d P . 3
O11W O 0.3246(7) 0.2667(10) 1.315(2) 0.167(18) Uani 0.23(4) 1 d P H 1
O111 O 0.3135(4) 0.2680(2) 1.3408(16) 0.179(7) Uani 0.77(4) 1 d P H 2
O9W O 0.29955(15) 0.0571(4) 0.8905(14) 0.085(4) Uani 0.61(4) 1 d P I 1
O13W O 0.2676(2) 0.0034(2) 0.7940(10) 0.100(4) Uani 0.426(14) 1 d P J 1
O9WA O 0.30018(16) 0.0446(5) 0.8634(9) 0.058(4) Uani 0.39(4) 1 d P I 2
O13A O 0.3234(14) 0.0433(13) 0.654(3) 0.26(3) Uani 0.33(3) 1 d P K 2
O13B O 0.2892(12) 0.0161(7) 0.680(4) 0.20(4) Uani 0.25(3) 1 d P L 3
O2 O 0.21453(5) 0.09644(4) 0.94673(15) 0.0394(5) Uani 1 1 d . . .
O11 O 0.13696(4) -0.02773(4) 1.17370(15) 0.0352(4) Uani 1 1 d . . .
O10 O 0.09836(5) 0.00256(5) 1.32826(17) 0.0471(5) Uani 1 1 d . . .
N15 N 0.17323(5) -0.00173(5) 1.04379(17) 0.0299(5) Uani 1 1 d . . .
O7 O 0.18976(6) 0.03533(5) 1.67270(18) 0.0500(6) Uani 1 1 d . . .
O3 O 0.17926(5) 0.12679(5) 1.11037(17) 0.0444(5) Uani 1 1 d . . .
O1 O 0.27711(5) 0.09831(5) 1.06719(19) 0.0488(5) Uani 1 1 d . . .
N3 N 0.20264(5) 0.04593(5) 0.94443(17) 0.0324(5) Uani 1 1 d . . .
O12 O 0.20089(5) -0.02500(6) 1.2711(2) 0.0575(7) Uani 1 1 d . . .
O9 O 0.22699(6) 0.00454(5) 1.51948(19) 0.0508(6) Uani 1 1 d . . .
N4 N 0.16543(6) 0.05629(5) 0.97447(18) 0.0346(5) Uani 1 1 d . . .
O8 O 0.12436(6) 0.03451(6) 1.58319(19) 0.0560(6) Uani 1 1 d . . .
C27 C 0.14706(6) -0.00957(6) 1.1008(2) 0.0303(5) Uani 1 1 d . . .
N21 N 0.20330(6) 0.08601(5) 1.68568(18) 0.0387(5) Uani 1 1 d . . .
N16 N 0.13404(5) 0.00632(5) 1.05906(18) 0.0349(5) Uani 1 1 d . . .
N17 N 0.11096(6) 0.02883(6) 1.16849(19) 0.0383(5) Uani 1 1 d . . .
O4 O 0.30434(6) 0.12905(5) 1.3181(2) 0.0613(7) Uani 1 1 d . . .
N14 N 0.21721(5) -0.00421(5) 1.10457(19) 0.0354(5) Uani 1 1 d . . .
N2 N 0.24622(5) 0.04712(5) 1.02935(19) 0.0357(5) Uani 1 1 d . . .
N5 N 0.14015(6) 0.07774(6) 1.07823(19) 0.0406(6) Uani 1 1 d . . .
N13 N 0.25066(6) 0.01142(6) 1.2372(2) 0.0406(6) Uani 1 1 d . . .
O5 O 0.20959(7) 0.15604(5) 1.36891(18) 0.0573(7) Uani 1 1 d . . .
N6 N 0.13927(6) 0.10052(6) 1.22766(19) 0.0415(6) Uani 1 1 d . . .
N22 N 0.24004(7) 0.07439(6) 1.6700(2) 0.0444(6) Uani 1 1 d . . .
C33 C 0.20889(7) 0.06246(7) 1.6749(2) 0.0387(6) Uani 1 1 d . . .
N18 N 0.10610(6) 0.05144(6) 1.31256(19) 0.0428(6) Uani 1 1 d . . .
C3 C 0.19629(7) 0.06917(6) 0.95488(19) 0.0327(6) Uani 1 1 d . . .
N24 N 0.26957(6) 0.03081(7) 1.4131(2) 0.0432(6) Uani 1 1 d . . .
N20 N 0.15793(7) 0.08545(6) 1.61797(19) 0.0422(6) Uani 1 1 d . . .
N8 N 0.19178(7) 0.13420(6) 1.5337(2) 0.0485(7) Uani 1 1 d . . .
N1 N 0.28238(6) 0.06046(6) 1.1512(2) 0.0416(6) Uani 1 1 d . . .
N12 N 0.29873(6) 0.08091(6) 1.3291(2) 0.0453(6) Uani 1 1 d . . .
C5 C 0.15565(7) 0.10407(7) 1.1365(2) 0.0366(6) Uani 1 1 d . . .
N7 N 0.15876(8) 0.12208(7) 1.4008(2) 0.0482(7) Uani 1 1 d . . .
C26 C 0.18809(6) -0.01990(6) 1.0513(2) 0.0337(6) Uani 1 1 d . . .
H26A H 0.1746 -0.0390 1.0904 0.040 Uiso 1 1 calc R . .
H26B H 0.1911 -0.0256 0.9786 0.040 Uiso 1 1 calc R . .
N19 N 0.12468(6) 0.07356(6) 1.48665(19) 0.0431(6) Uani 1 1 d . . .
C2 C 0.23328(6) 0.05123(6) 0.9322(2) 0.0356(6) Uani 1 1 d . . .
H2A H 0.2465 0.0723 0.9061 0.043 Uiso 1 1 calc R . .
H2B H 0.2332 0.0371 0.8774 0.043 Uiso 1 1 calc R . .
N23 N 0.26406(6) 0.05431(7) 1.5531(2) 0.0458(6) Uani 1 1 d . . .
O6 O 0.26940(8) 0.15692(7) 1.4676(2) 0.0777(9) Uani 1 1 d . . .
C15 C 0.17561(6) 0.01605(6) 0.9497(2) 0.0301(5) Uani 1 1 d . . .
H15 H 0.1729 0.0041 0.8830 0.036 Uiso 1 1 calc R . .
N11 N 0.29885(6) 0.10432(7) 1.4785(2) 0.0513(7) Uani 1 1 d . . .
C29 C 0.10465(6) 0.02529(7) 1.2755(2) 0.0394(6) Uani 1 1 d . . .
C25 C 0.22055(7) -0.00780(7) 1.2100(2) 0.0401(6) Uani 1 1 d . . .
C14 C 0.24515(6) 0.01839(6) 1.0549(2) 0.0352(6) Uani 1 1 d . . .
H14 H 0.2505 0.0099 0.9919 0.042 Uiso 1 1 calc R . .
C28 C 0.10619(6) 0.00352(7) 1.1016(2) 0.0378(6) Uani 1 1 d . . .
H28A H 0.0955 -0.0156 1.1437 0.045 Uiso 1 1 calc R . .
H28B H 0.0927 0.0018 1.0417 0.045 Uiso 1 1 calc R . .
C18 C 0.11025(7) 0.07253(8) 1.2278(2) 0.0429(7) Uani 1 1 d . . .
H18 H 0.0929 0.0766 1.2245 0.051 Uiso 1 1 calc R . .
C7 C 0.18867(9) 0.13905(7) 1.4290(2) 0.0483(8) Uani 1 1 d . . .
N10 N 0.27282(7) 0.12392(7) 1.5876(2) 0.0542(7) Uani 1 1 d . . .
C16 C 0.14939(6) 0.02330(6) 0.9645(2) 0.0321(6) Uani 1 1 d . . .
H16 H 0.1353 0.0163 0.9017 0.039 Uiso 1 1 calc R . .
C35 C 0.25116(7) 0.02754(7) 1.4971(2) 0.0410(7) Uani 1 1 d . . .
N9 N 0.23685(7) 0.13649(6) 1.6105(2) 0.0517(7) Uani 1 1 d . . .
C31 C 0.13462(7) 0.06154(7) 1.5641(2) 0.0421(7) Uani 1 1 d . . .
C32 C 0.17319(8) 0.08139(7) 1.7085(2) 0.0412(7) Uani 1 1 d . . .
H32A H 0.1603 0.0605 1.7366 0.049 Uiso 1 1 calc R . .
H32B H 0.1750 0.0958 1.7651 0.049 Uiso 1 1 calc R . .
C4 C 0.15035(8) 0.07434(7) 0.9738(2) 0.0403(7) Uani 1 1 d . . .
H4A H 0.1646 0.0949 0.9449 0.048 Uiso 1 1 calc R . .
H4B H 0.1325 0.0646 0.9255 0.048 Uiso 1 1 calc R . .
C24 C 0.29737(7) 0.06030(8) 1.4119(3) 0.0469(7) Uani 1 1 d . . .
H24 H 0.3160 0.0582 1.4123 0.056 Uiso 1 1 calc R . .
C22 C 0.25696(8) 0.10724(8) 1.6820(2) 0.0462(7) Uani 1 1 d . . .
H22 H 0.2709 0.1136 1.7451 0.055 Uiso 1 1 calc R . .
C21 C 0.23137(8) 0.11539(7) 1.6966(2) 0.0450(7) Uani 1 1 d . . .
H21 H 0.2327 0.1249 1.7677 0.054 Uiso 1 1 calc R . .
C13 C 0.26900(7) 0.02755(7) 1.1452(2) 0.0386(6) Uani 1 1 d . . .
H13 H 0.2846 0.0215 1.1287 0.046 Uiso 1 1 calc R . .
C34 C 0.25357(10) 0.05537(9) 1.6600(3) 0.0547(9) Uani 1 1 d . . .
H34A H 0.2384 0.0344 1.6822 0.066 Uiso 1 1 calc R . .
H34B H 0.2711 0.0629 1.7096 0.066 Uiso 1 1 calc R . .
C36 C 0.26293(7) 0.00731(8) 1.3357(3) 0.0444(7) Uani 1 1 d . . .
H36A H 0.2481 -0.0127 1.3668 0.053 Uiso 1 1 calc R . .
H36B H 0.2819 0.0069 1.3201 0.053 Uiso 1 1 calc R . .
C9 C 0.26046(9) 0.14086(8) 1.5472(3) 0.0581(9) Uani 1 1 d . . .
C12 C 0.30745(7) 0.07972(9) 1.2201(3) 0.0497(8) Uani 1 1 d . . .
H12A H 0.3180 0.1007 1.1907 0.060 Uiso 1 1 calc R . .
H12B H 0.3222 0.0723 1.2201 0.060 Uiso 1 1 calc R . .
C1 C 0.26944(6) 0.07141(7) 1.0813(2) 0.0386(6) Uani 1 1 d . . .
C11 C 0.30113(7) 0.10703(8) 1.3702(3) 0.0497(8) Uani 1 1 d . . .
C19 C 0.13944(9) 0.10655(8) 1.4921(2) 0.0469(8) Uani 1 1 d . . .
H19 H 0.1245 0.1136 1.5062 0.056 Uiso 1 1 calc R . .
C17 C 0.11179(7) 0.05599(7) 1.1265(2) 0.0390(6) Uani 1 1 d . . .
H17 H 0.0941 0.0507 1.0780 0.047 Uiso 1 1 calc R . .
C8 C 0.21965(10) 0.15192(7) 1.5937(3) 0.0591(10) Uani 1 1 d . . .
H8A H 0.2327 0.1713 1.5555 0.071 Uiso 1 1 calc R . .
H8B H 0.2145 0.1571 1.6639 0.071 Uiso 1 1 calc R . .
C20 C 0.16238(9) 0.11483(7) 1.5841(2) 0.0470(8) Uani 1 1 d . . .
H20 H 0.1584 0.1256 1.6432 0.056 Uiso 1 1 calc R . .
C30 C 0.09839(8) 0.05487(9) 1.4211(2) 0.0496(8) Uani 1 1 d . . .
H30A H 0.0851 0.0641 1.4195 0.059 Uiso 1 1 calc R . .
H30B H 0.0866 0.0344 1.4539 0.059 Uiso 1 1 calc R . .
C6 C 0.14711(9) 0.12560(8) 1.3006(2) 0.0496(8) Uani 1 1 d . . .
H6A H 0.1626 0.1448 1.2667 0.060 Uiso 1 1 calc R . .
H6B H 0.1287 0.1273 1.3139 0.060 Uiso 1 1 calc R . .
C10 C 0.30155(8) 0.12797(9) 1.5497(3) 0.0600(10) Uani 1 1 d . . .
H101 H 0.3140 0.1288 1.6119 0.072 Uiso 1 1 calc R . .
H102 H 0.3127 0.1478 1.5124 0.072 Uiso 1 1 calc R . .
C23 C 0.29457(8) 0.07544(9) 1.5154(3) 0.0507(8) Uani 1 1 d . . .
H23 H 0.3104 0.0783 1.5688 0.061 Uiso 1 1 calc R . .
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
C4X C3X C2X 120.0(7) . .
O2X C2X C1X 116.4(7) . .
O2X C2X C3X 123.8(7) . .
C1X C2X C3X 119.8(6) . .
C6X C1X O1X 124.1(9) . .
C6X C1X C2X 119.3(7) . .
O1X C1X C2X 116.6(9) . .
C1X C6X C5X 120.6(7) . .
C4X C5X C6X 120.7(8) . .
C3X C4X C5X 119.6(9) . .
C3X C4X C7X 123.3(7) . .
C5X C4X C7X 115.9(9) . .
O3X C7X C4X 100.9(6) . .
O3X C7X C8X 106.8(9) . .
C4X C7X C8X 110.9(10) . .
N1X C8X C7X 107.5(12) . .
C11X C9X N1X 112.6(8) . .
C11X C9X C10X 111.4(7) . .
N1X C9X C10X 105.5(8) . .
C8X N1X C9X 110.6(9) . .
C2XA C3XA C4XA 121(2) . .
O1XA C1XA C2XA 123(3) . .
O1XA C1XA C6XA 117(2) . .
C2XA C1XA C6XA 119.3(18) . .
O2XB C2XA C1XA 117(2) . .
O2XB C2XA C3XA 123(3) . .
C1XA C2XA C3XA 121(3) . .
C5XA C6XA C1XA 115.6(18) . .
C6XA C5XA C4XA 125(2) . .
C3XA C4XA C5XA 116.9(19) . .
C3XA C4XA C7XA 107.8(15) . .
C5XA C4XA C7XA 130.2(19) . .
C8XA C7XA O3XA 101(2) . .
C8XA C7XA C4XA 103.8(19) . .
O3XA C7XA C4XA 114.9(16) . .
C7XA C8XA N1XA 114(3) . .
C11A C9XA N1XA 124(3) . .
C11A C9XA C10A 121(2) . .
N1XA C9XA C10A 116(2) . .
C9XA N1XA C8XA 131(2) . .
Cl1B Cl1B Cl1B 115.5(16) 11_557 12_557
C27 N15 C26 120.8(2) . .
C27 N15 C15 111.8(2) . .
C26 N15 C15 122.4(2) . .
C3 N3 C2 122.8(2) . .
C3 N3 C15 112.8(2) . .
C2 N3 C15 124.4(2) . .
C3 N4 C16 112.2(2) . .
C3 N4 C4 121.8(2) . .
C16 N4 C4 123.7(2) . .
O11 C27 N16 126.0(3) . .
O11 C27 N15 126.1(3) . .
N16 C27 N15 107.9(2) . .
C33 N21 C32 122.7(2) . .
C33 N21 C21 112.2(3) . .
C32 N21 C21 123.6(3) . .
C27 N16 C16 112.9(2) . .
C27 N16 C28 122.1(2) . .
C16 N16 C28 124.8(2) . .
C29 N17 C28 121.9(3) . .
C29 N17 C17 111.9(2) . .
C28 N17 C17 122.6(2) . .
C25 N14 C14 112.9(2) . .
C25 N14 C26 122.7(2) . .
C14 N14 C26 124.3(2) . .
C1 N2 C2 121.3(2) . .
C1 N2 C14 112.1(2) . .
C2 N2 C14 122.2(2) . .
C5 N5 C17 112.7(2) . .
C5 N5 C4 122.2(3) . .
C17 N5 C4 124.7(3) . .
C25 N13 C36 120.9(3) . .
C25 N13 C13 111.6(2) . .
C36 N13 C13 124.3(2) . .
C5 N6 C18 112.4(3) . .
C5 N6 C6 122.0(3) . .
C18 N6 C6 123.8(3) . .
C33 N22 C34 122.2(3) . .
C33 N22 C22 112.9(3) . .
C34 N22 C22 124.8(3) . .
O7 C33 N21 126.2(3) . .
O7 C33 N22 125.5(3) . .
N21 C33 N22 108.3(3) . .
C29 N18 C18 112.4(2) . .
C29 N18 C30 123.1(3) . .
C18 N18 C30 123.5(3) . .
O2 C3 N3 126.3(3) . .
O2 C3 N4 125.9(3) . .
N3 C3 N4 107.9(2) . .
C35 N24 C36 124.0(3) . .
C35 N24 C24 112.7(3) . .
C36 N24 C24 123.2(3) . .
C31 N20 C32 123.1(3) . .
C31 N20 C20 112.6(3) . .
C32 N20 C20 123.7(3) . .
C7 N8 C8 123.8(3) . .
C7 N8 C20 111.7(3) . .
C8 N8 C20 122.8(3) . .
C1 N1 C12 123.4(3) . .
C1 N1 C13 112.8(2) . .
C12 N1 C13 123.7(3) . .
C11 N12 C12 121.0(3) . .
C11 N12 C24 112.0(3) . .
C12 N12 C24 123.6(3) . .
O3 C5 N5 126.0(3) . .
O3 C5 N6 126.3(3) . .
N5 C5 N6 107.7(3) . .
C7 N7 C6 123.0(3) . .
C7 N7 C19 111.7(3) . .
C6 N7 C19 123.3(3) . .
N14 C26 N15 113.0(2) . .
C31 N19 C30 122.5(3) . .
C31 N19 C19 112.7(3) . .
C30 N19 C19 123.8(3) . .
N3 C2 N2 113.9(2) . .
C35 N23 C23 111.5(3) . .
C35 N23 C34 120.6(3) . .
C23 N23 C34 123.3(3) . .
N3 C15 N15 115.3(2) . .
N3 C15 C16 103.4(2) . .
N15 C15 C16 103.5(2) . .
C11 N11 C23 112.6(3) . .
C11 N11 C10 124.4(3) . .
C23 N11 C10 123.0(3) . .
O10 C29 N18 126.0(3) . .
O10 C29 N17 126.0(3) . .
N18 C29 N17 108.1(3) . .
O12 C25 N14 126.9(3) . .
O12 C25 N13 124.7(3) . .
N14 C25 N13 108.4(2) . .
N14 C14 N2 114.7(2) . .
N14 C14 C13 103.2(2) . .
N2 C14 C13 103.1(2) . .
N16 C28 N17 113.9(2) . .
N6 C18 N18 115.2(3) . .
N6 C18 C17 103.2(2) . .
N18 C18 C17 103.6(2) . .
O5 C7 N8 125.5(4) . .
O5 C7 N7 125.2(3) . .
N8 C7 N7 109.3(3) . .
C9 N10 C22 111.8(3) . .
C9 N10 C10 121.7(3) . .
C22 N10 C10 125.4(3) . .
N16 C16 N4 116.0(2) . .
N16 C16 C15 103.1(2) . .
N4 C16 C15 103.2(2) . .
O9 C35 N24 126.1(3) . .
O9 C35 N23 125.3(3) . .
N24 C35 N23 108.6(3) . .
C9 N9 C21 112.7(3) . .
C9 N9 C8 123.0(3) . .
C21 N9 C8 124.3(3) . .
O8 C31 N19 126.3(3) . .
O8 C31 N20 126.0(3) . .
N19 C31 N20 107.6(3) . .
N20 C32 N21 114.5(2) . .
N5 C4 N4 113.5(2) . .
N12 C24 N24 114.9(3) . .
N12 C24 C23 103.2(3) . .
N24 C24 C23 102.6(3) . .
N10 C22 N22 115.0(3) . .
N10 C22 C21 103.6(3) . .
N22 C22 C21 103.0(3) . .
N9 C21 N21 114.3(3) . .
N9 C21 C22 103.3(3) . .
N21 C21 C22 103.5(3) . .
N13 C13 N1 113.8(2) . .
N13 C13 C14 103.4(2) . .
N1 C13 C14 103.2(2) . .
N22 C34 N23 114.1(3) . .
N24 C36 N13 113.5(3) . .
O6 C9 N9 126.1(4) . .
O6 C9 N10 125.4(4) . .
N9 C9 N10 108.5(3) . .
N1 C12 N12 114.4(2) . .
O1 C1 N1 126.3(3) . .
O1 C1 N2 125.5(3) . .
N1 C1 N2 108.2(3) . .
O4 C11 N12 125.6(3) . .
O4 C11 N11 125.9(4) . .
N12 C11 N11 108.4(3) . .
N19 C19 N7 113.9(2) . .
N19 C19 C20 103.5(2) . .
N7 C19 C20 103.5(3) . .
N5 C17 N17 115.1(2) . .
N5 C17 C18 103.5(3) . .
N17 C17 C18 103.2(2) . .
N9 C8 N8 113.8(3) . .
N20 C20 N8 113.6(3) . .
N20 C20 C19 103.4(3) . .
N8 C20 C19 103.5(2) . .
N19 C30 N18 113.5(3) . .
N7 C6 N6 113.2(3) . .
N10 C10 N11 114.5(3) . .
N11 C23 N23 114.7(3) . .
N11 C23 C24 103.1(3) . .
N23 C23 C24 103.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10X C9X 1.578(10) .
C11X C9X 1.438(14) .
C3X C4X 1.379(13) .
C3X C2X 1.406(9) .
C2X O2X 1.356(9) .
C2X C1X 1.404(13) .
C1X C6X 1.372(13) .
C1X O1X 1.375(9) .
C6X C5X 1.386(9) .
C5X C4X 1.384(10) .
C4X C7X 1.514(13) .
C7X O3X 1.417(9) .
C7X C8X 1.531(14) .
C8X N1X 1.47(2) .
C9X N1X 1.571(14) .
C3XA C2XA 1.39(2) .
C3XA C4XA 1.40(3) .
C1XA O1XA 1.37(2) .
C1XA C2XA 1.38(4) .
C1XA C6XA 1.50(3) .
C2XA O2XB 1.37(3) .
C6XA C5XA 1.32(3) .
C5XA C4XA 1.41(2) .
C4XA C7XA 1.71(3) .
C7XA C8XA 1.43(4) .
C7XA O3XA 1.64(3) .
C8XA N1XA 1.52(5) .
C9XA C11A 1.32(3) .
C9XA N1XA 1.44(3) .
C9XA C10A 1.51(3) .
Cl1B Cl1B 1.90(2) 11_557
Cl1B Cl1B 1.90(2) 12_557
O2 C3 1.221(3) .
O11 C27 1.214(3) .
O10 C29 1.223(4) .
N15 C27 1.377(3) .
N15 C26 1.452(3) .
N15 C15 1.453(3) .
O7 C33 1.222(4) .
O3 C5 1.217(4) .
O1 C1 1.227(4) .
N3 C3 1.371(4) .
N3 C2 1.443(4) .
N3 C15 1.446(3) .
O12 C25 1.212(4) .
O9 C35 1.226(4) .
N4 C3 1.380(4) .
N4 C16 1.451(3) .
N4 C4 1.453(4) .
O8 C31 1.219(4) .
C27 N16 1.372(4) .
N21 C33 1.362(4) .
N21 C32 1.449(4) .
N21 C21 1.461(4) .
N16 C16 1.443(3) .
N16 C28 1.446(4) .
N17 C29 1.372(4) .
N17 C28 1.446(4) .
N17 C17 1.453(4) .
O4 C11 1.230(4) .
N14 C25 1.358(4) .
N14 C14 1.441(3) .
N14 C26 1.441(4) .
N2 C1 1.368(4) .
N2 C2 1.448(4) .
N2 C14 1.462(4) .
N5 C5 1.371(4) .
N5 C17 1.434(4) .
N5 C4 1.450(3) .
N13 C25 1.379(4) .
N13 C36 1.444(4) .
N13 C13 1.451(4) .
O5 C7 1.232(4) .
N6 C5 1.371(4) .
N6 C18 1.442(4) .
N6 C6 1.450(4) .
N22 C33 1.378(4) .
N22 C34 1.438(5) .
N22 C22 1.447(4) .
N18 C29 1.369(4) .
N18 C18 1.446(4) .
N18 C30 1.451(4) .
N24 C35 1.361(4) .
N24 C36 1.439(4) .
N24 C24 1.450(4) .
N20 C31 1.372(4) .
N20 C32 1.445(4) .
N20 C20 1.451(4) .
N8 C7 1.361(4) .
N8 C8 1.447(5) .
N8 C20 1.454(5) .
N1 C1 1.367(4) .
N1 C12 1.439(4) .
N1 C13 1.452(4) .
N12 C11 1.366(5) .
N12 C12 1.448(4) .
N12 C24 1.449(4) .
N7 C7 1.361(5) .
N7 C6 1.437(4) .
N7 C19 1.455(4) .
N19 C31 1.369(4) .
N19 C30 1.443(5) .
N19 C19 1.449(4) .
N23 C35 1.367(4) .
N23 C23 1.449(4) .
N23 C34 1.454(4) .
O6 C9 1.223(4) .
C15 C16 1.554(4) .
N11 C11 1.366(4) .
N11 C23 1.441(5) .
N11 C10 1.444(5) .
C14 C13 1.547(4) .
C18 C17 1.546(4) .
N10 C9 1.385(5) .
N10 C22 1.443(4) .
N10 C10 1.443(5) .
N9 C9 1.358(5) .
N9 C21 1.445(4) .
N9 C8 1.445(5) .
C24 C23 1.549(5) .
C22 C21 1.553(5) .
C19 C20 1.540(5) .
