#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:55:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257460 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239661.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_7239661
loop_
_publ_author_name
'Danylyuk, Oksana'
'Worzakowska, Marta'
'Osypiuk-Tomasik, Joanna'
'Sashuk, Volodymyr'
'Kedra-Krolik, Karolina'
_publ_section_title
;
 Solution-mediated and single-crystal to single-crystal transformations of
 cucurbit[6]uril host--guest complexes with dopamine
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              634
_journal_page_last               638
_journal_paper_doi               10.1039/C9CE01743G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety
'(C36 H36 N24 O12).(C8 H12 N O2)+.(Cl)-.14(H2 O)'
_chemical_formula_sum            'C44 H76 Cl N25 O28'
_chemical_formula_weight         1438.74
_chemical_name_common            'cucurbit[6]uril/dopamine complex'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   50.711(2)
_cell_length_b                   50.711(2)
_cell_length_c                   12.5325(8)
_cell_measurement_reflns_used    6616
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      71.852
_cell_measurement_theta_min      3.016
_cell_volume                     27911(2)
_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-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33038
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         5.634
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.58885
_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    1.541
_exptl_crystal_description       needle
_exptl_crystal_F_000             13608
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         11712
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1992P)²+18.6288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2792
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8674
_reflns_number_total             11712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01743g2.cif
_cod_data_source_block           q6_dopamsn
_cod_depositor_comments
;Adding full bibliography for 7239660--7239662.cif.

 Adding full bibliography for 7239660--7239662.cif.
;
_cod_original_cell_volume        27911(3)
_cod_database_code               7239661
_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.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_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
O1W O 0.1146(2) 0.1889(2) 0.1789(8) 0.107(2) Uani 0.5 1 d . . P A 1
O1WA O 0.1272(3) 0.1925(3) 0.2350(10) 0.104(3) Uani 0.4 1 d . . P B 2
O1WB O 0.1383(10) 0.2001(11) 0.143(2) 0.109(13) Uani 0.1 1 d . . P C 3
O2W O 0.15928(12) 0.18115(10) 0.0717(4) 0.1020(14) Uani 0.85 1 d . . P D 1
O2WA O 0.1672(6) 0.1802(6) 0.022(2) 0.094(7) Uiso 0.15 1 d . . P E 2
O3W O 0.01361(8) 0.21909(8) 0.2775(3) 0.0902(9) Uani 1 1 d . . . . .
Cl2A Cl -0.0163(4) 0.0318(4) 0.470(2) 0.205(9) Uani 0.167 1 d . . P F 1
O16A O 0.0628(4) 0.0327(4) 0.1453(13) 0.078(4) Uiso 0.333 1 d . . P G 1
Cl1A Cl -0.03572(18) 0.0590(2) 0.3148(9) 0.215(4) Uani 0.416 1 d . . P H 2
O16W O 0.0298(7) 0.0329(7) 0.274(3) 0.320(12) Uiso 0.5 1 d . . P I 2
O6W O 0.0606(5) 0.0348(4) 0.1524(14) 0.160(8) Uani 0.5 1 d . . P J 2
Cl1 Cl -0.02133(10) 0.04760(11) 0.3796(3) 0.1244(16) Uani 0.417 1 d . . P K 3
O5W O 0.19252(12) 0.33152(9) 0.5077(4) 0.1145(13) Uani 1 1 d . . . . .
O9W O 0.258(2) 0.3063(10) 0.571(4) 0.29(4) Uani 0.27(3) 1 d . . P L 1
O14W O 0.2657(3) 0.2653(3) 0.7055(10) 0.171(5) Uani 0.5 1 d . . P M 1
O9A O 0.2497(3) 0.29898(16) 0.6303(12) 0.168(7) Uani 0.73(3) 1 d . . P L 2
O14A O 0.2692(6) 0.2777(7) 0.801(2) 0.155(8) Uiso 0.25 1 d . . P N 2
O10W O 0.0000 0.0000 0.1068(16) 0.124(8) Uani 0.48(2) 3 d S T P O 1
O10A O -0.0285(5) -0.0190(7) 0.022(3) 0.144(13) Uani 0.173(8) 1 d . . P O 2
O13W O 0.0151(3) 0.3236(4) 0.6355(19) 0.201(8) Uani 0.5 1 d . . P P 1
O20W O 0.0581(4) 0.3603(6) 0.815(2) 0.296(13) Uani 0.5 1 d . . P Q 1
O13A O 0.0219(8) 0.3555(9) 0.668(3) 0.174(12) Uiso 0.2 1 d . . P R 2
O13B O 0.0224(7) 0.3296(7) 0.717(2) 0.167(10) Uiso 0.3 1 d . . P S 3
O15W O 0.0265(3) 0.3219(3) 0.3688(14) 0.166(5) Uani 0.5 1 d . . P T 1
O15A O 0.0216(6) 0.3169(6) 0.478(2) 0.263(10) Uiso 0.5 1 d . . P U 2
O17W O 0.2684(7) 0.2189(7) -0.075(3) 0.301(15) Uiso 0.534(15) 1 d . . P V 1
O12W O 0.2813(3) 0.3489(3) 0.4833(10) 0.169(6) Uiso 0.534(15) 1 d . . P V 1
O17A O 0.3183(3) 0.2385(3) -0.1831(11) 0.158(6) Uiso 0.466(15) 1 d . . P V 2
O7W O 0.26577(15) 0.21634(15) -0.0814(5) 0.063(2) Uiso 0.466(15) 1 d . . P V 2
O8WA O 0.2042(2) 0.3205(2) 0.7072(7) 0.160(4) Uani 0.704(8) 1 d . . P W 1
O11W O 0.2555(3) 0.3658(2) 0.7693(6) 0.225(7) Uani 0.704(8) 1 d . . P W 1
N1X N 0.1189(5) 0.2438(4) 0.2454(8) 0.126(6) Uani 0.704(8) 1 d D U P W 1
H1X1 H 0.1172 0.2251 0.2411 0.189 Uiso 0.704(8) 1 calc R U P W 1
H1X2 H 0.1389 0.2584 0.2486 0.189 Uiso 0.704(8) 1 calc R U P W 1
H1X3 H 0.1103 0.2470 0.1867 0.189 Uiso 0.704(8) 1 calc R U P W 1
C2X C 0.1031(3) 0.2454(2) 0.3425(5) 0.078(2) Uani 0.704(8) 1 d D U P W 1
H2X1 H 0.1122 0.2414 0.4061 0.094 Uiso 0.704(8) 1 calc R U P W 1
H2X2 H 0.0814 0.2295 0.3391 0.094 Uiso 0.704(8) 1 calc R U P W 1
C3X C 0.1057(3) 0.2758(3) 0.3527(7) 0.107(3) Uani 0.704(8) 1 d D U P W 1
H3X1 H 0.0955 0.2790 0.2908 0.128 Uiso 0.704(8) 1 calc R U P W 1
H3X2 H 0.1275 0.2916 0.3493 0.128 Uiso 0.704(8) 1 calc R U P W 1
C4X C 0.0925(2) 0.2803(3) 0.4522(8) 0.081(2) Uani 0.704(8) 1 d D U P W 1
C5X C 0.1026(2) 0.2804(2) 0.5513(7) 0.082(2) Uani 0.704(8) 1 d D U P W 1
H5X H 0.1189 0.2764 0.5603 0.099 Uiso 0.704(8) 1 calc R U P W 1
C6X C 0.09036(19) 0.28589(15) 0.6394(6) 0.0832(18) Uani 0.704(8) 1 d D U P W 1
H6X H 0.0989 0.2870 0.7079 0.100 Uiso 0.704(8) 1 calc R U P W 1
C7X C 0.0659(3) 0.2898(4) 0.6286(10) 0.097(3) Uani 0.704(8) 1 d D U P W 1
C8X C 0.05485(16) 0.28977(16) 0.5317(8) 0.097(2) Uani 0.704(8) 1 d D U P W 1
C9X C 0.06781(17) 0.28427(13) 0.4449(8) 0.0904(19) Uani 0.704(8) 1 d D U P W 1
H9X H 0.0592 0.2831 0.3765 0.108 Uiso 0.704(8) 1 calc R U P W 1
O1X O 0.0325(2) 0.2966(3) 0.5308(14) 0.129(5) Uani 0.352(4) 1 d D U P W 1
H1X H 0.0330 0.3052 0.4729 0.193 Uiso 0.704(8) 1 calc R U P W 1
O2X O 0.0552(2) 0.29869(19) 0.7195(8) 0.143(4) Uani 0.704(8) 1 d D U P W 1
H2X H 0.0430 0.3044 0.6997 0.215 Uiso 0.704(8) 1 calc R U P W 1
O11A O 0.2927(12) 0.3365(12) 0.762(4) 0.31(2) Uiso 0.296(8) 1 d . . P W 2
O8W O 0.2255(7) 0.3388(7) 0.7344(16) 0.157(9) Uani 0.296(8) 1 d . . P W 2
N1XA N 0.1120(11) 0.2463(10) 0.242(2) 0.132(11) Uani 0.296(8) 1 d D U P W 2
H1X4 H 0.1072 0.2267 0.2306 0.198 Uiso 0.296(8) 1 calc R U P W 2
H1X5 H 0.1322 0.2589 0.2299 0.198 Uiso 0.296(8) 1 calc R U P W 2
H1X6 H 0.1010 0.2512 0.1981 0.198 Uiso 0.296(8) 1 calc R U P W 2
C2XA C 0.1051(14) 0.2497(9) 0.354(3) 0.182(16) Uani 0.296(8) 1 d D U P W 2
H2X3 H 0.0837 0.2342 0.3690 0.219 Uiso 0.296(8) 1 calc R U P W 2
H2X4 H 0.1181 0.2452 0.4013 0.219 Uiso 0.296(8) 1 calc R U P W 2
C3XA C 0.1095(9) 0.2798(8) 0.383(2) 0.148(10) Uani 0.296(8) 1 d D U P W 2
H3X3 H 0.0996 0.2858 0.3281 0.178 Uiso 0.296(8) 1 calc R U P W 2
H3X4 H 0.1316 0.2947 0.3802 0.178 Uiso 0.296(8) 1 calc R U P W 2
C4XA C 0.0982(6) 0.2829(8) 0.4891(18) 0.094(6) Uani 0.296(8) 1 d D U P W 2
C5XA C 0.1164(6) 0.2858(5) 0.5728(17) 0.103(5) Uani 0.296(8) 1 d D U P W 2
H5XA H 0.1336 0.2838 0.5579 0.124 Uiso 0.296(8) 1 calc R U P W 2
C6XA C 0.1124(6) 0.2913(4) 0.6748(18) 0.129(6) Uani 0.296(8) 1 d D U P W 2
H6XA H 0.1268 0.2941 0.7286 0.154 Uiso 0.296(8) 1 calc R U P W 2
C7XA C 0.0873(5) 0.2927(4) 0.6975(13) 0.116(6) Uani 0.296(8) 1 d D U P W 2
C8XA C 0.0693(7) 0.2930(9) 0.6183(19) 0.113(7) Uani 0.296(8) 1 d D U P W 2
C9XA C 0.0728(4) 0.2845(3) 0.5158(14) 0.084(4) Uani 0.296(8) 1 d D U P W 2
H9XA H 0.0574 0.2796 0.4639 0.101 Uiso 0.296(8) 1 calc R U P W 2
O1XA O 0.0437(5) 0.2904(5) 0.664(2) 0.162(10) Uani 0.296(8) 1 d D U P W 2
H1XA H 0.0324 0.2912 0.6165 0.242 Uiso 0.296(8) 1 calc R U P W 2
O2XA O 0.0833(8) 0.2981(4) 0.8057(12) 0.229(13) Uani 0.296(8) 1 d D U P W 2
H2XA H 0.0760 0.3097 0.8087 0.344 Uiso 0.296(8) 1 calc R U P W 2
O3X O 0.1044(5) 0.2899(3) 0.7448(12) 0.143(6) Uani 0.352(4) 1 d . . P W 3
O9 O 0.16378(5) 0.13716(5) 0.32417(15) 0.0519(5) Uani 1 1 d . . . . .
O3 O 0.11644(6) 0.21383(6) 0.55170(17) 0.0645(6) Uani 1 1 d . . . . .
N5 N 0.15553(6) 0.20272(6) 0.55180(19) 0.0496(6) Uani 1 1 d . . . . .
N17 N 0.17412(5) 0.17347(5) 0.45394(17) 0.0432(5) Uani 1 1 d . . . . .
O10 O 0.09532(7) 0.09847(6) 0.1723(2) 0.0775(8) Uani 1 1 d . . . . .
N4 N 0.19768(7) 0.24629(6) 0.46709(19) 0.0556(6) Uani 1 1 d . . . . .
O4 O 0.05073(6) 0.17768(8) 0.39205(18) 0.0730(8) Uani 1 1 d . . . . .
N6 N 0.10835(6) 0.16525(7) 0.52478(19) 0.0547(6) Uani 1 1 d . . . . .
N18 N 0.12721(6) 0.13409(6) 0.4404(2) 0.0538(6) Uani 1 1 d . . . . .
O2 O 0.17538(8) 0.27515(6) 0.4238(2) 0.0761(7) Uani 1 1 d . . . . .
O12 O 0.15243(7) 0.19039(7) -0.1734(2) 0.0782(8) Uani 1 1 d . . . . .
N7 N 0.06142(7) 0.13906(9) 0.4233(2) 0.0680(8) Uani 1 1 d . . . . .
C28 C 0.20690(7) 0.18856(7) 0.4454(2) 0.0494(6) Uani 1 1 d . . . . .
H28A H 0.2125 0.1752 0.4058 0.059 Uiso 1 1 calc R U . . .
H28B H 0.2157 0.1916 0.5179 0.059 Uiso 1 1 calc R U . . .
N23 N 0.11490(8) 0.20307(8) -0.1858(2) 0.0651(8) Uani 1 1 d . . . . .
N16 N 0.21994(6) 0.21768(6) 0.3920(2) 0.0552(6) Uani 1 1 d . . . . .
C29 C 0.15596(7) 0.14730(7) 0.3977(2) 0.0451(6) Uani 1 1 d . . . . .
C17 C 0.15889(7) 0.17612(6) 0.54824(19) 0.0434(6) Uani 1 1 d . . . . .
H17 H 0.1683 0.1739 0.6152 0.052 Uiso 1 1 calc R U . . .
C5 C 0.12581(8) 0.19590(8) 0.5427(2) 0.0525(7) Uani 1 1 d . . . . .
C35 C 0.14404(9) 0.20917(9) -0.1763(2) 0.0639(9) Uani 1 1 d . . . . .
N3 N 0.21972(8) 0.28229(6) 0.3450(2) 0.0667(8) Uani 1 1 d . . . . .
O7 O 0.21915(7) 0.22778(8) -0.0231(3) 0.0902(10) Uani 1 1 d . . . . .
N19 N 0.08142(7) 0.11052(8) 0.3324(2) 0.0691(8) Uani 1 1 d . . . . .
C4 C 0.18031(8) 0.23331(7) 0.5644(2) 0.0544(7) Uani 1 1 d . . . . .
H4A H 0.1942 0.2335 0.6204 0.065 Uiso 1 1 calc R U . . .
H4B H 0.1721 0.2463 0.5893 0.065 Uiso 1 1 calc R U . . .
C18 C 0.12559(7) 0.14978(7) 0.5353(2) 0.0481(6) Uani 1 1 d . . . . .
H18 H 0.1188 0.1360 0.5989 0.058 Uiso 1 1 calc R U . . .
O5 O 0.05244(8) 0.20899(11) 0.1343(2) 0.1007(12) Uani 1 1 d . . . . .
O11 O 0.08981(8) 0.12525(9) -0.0811(2) 0.0883(9) Uani 1 1 d . . . . .
O8 O 0.22357(9) 0.20145(6) 0.2238(2) 0.0951(11) Uani 1 1 d . . . . .
N22 N 0.07085(8) 0.15781(10) -0.1165(2) 0.0765(10) Uani 1 1 d . . . . .
O1 O 0.17252(11) 0.30420(8) 0.1819(2) 0.1031(13) Uani 1 1 d . . . . .
N8 N 0.03762(7) 0.13834(10) 0.2744(2) 0.0769(10) Uani 1 1 d . . . . .
C6 C 0.07525(8) 0.14948(11) 0.5277(2) 0.0665(10) Uani 1 1 d . . . . .
H6A H 0.0678 0.1317 0.5760 0.080 Uiso 1 1 calc R U . . .
H6B H 0.0687 0.1634 0.5574 0.080 Uiso 1 1 calc R U . . .
N14 N 0.23595(9) 0.27027(7) 0.0837(2) 0.0759(9) Uani 1 1 d . . . . .
N10 N 0.05535(8) 0.19096(12) -0.0319(2) 0.0889(13) Uani 1 1 d . . . . .
N24 N 0.16282(9) 0.24011(9) -0.1732(2) 0.0789(9) Uani 1 1 d . . . . .
N20 N 0.05386(8) 0.10554(8) 0.1886(2) 0.0747(9) Uani 1 1 d . . . . .
C3 C 0.19562(10) 0.26862(7) 0.4129(2) 0.0623(9) Uani 1 1 d . . . . .
C16 C 0.22517(8) 0.24548(7) 0.4412(2) 0.0557(7) Uani 1 1 d . . . . .
H16 H 0.2390 0.2509 0.5043 0.067 Uiso 1 1 calc R U . . .
O6 O 0.10964(12) 0.26824(10) 0.0361(2) 0.1141(14) Uani 1 1 d . . . . .
N9 N 0.03521(9) 0.15865(15) 0.1004(2) 0.1008(17) Uani 1 1 d . . . . .
C30 C 0.10236(8) 0.10627(8) 0.3985(3) 0.0633(8) Uani 1 1 d . . . . .
H30A H 0.0909 0.0928 0.4590 0.076 Uiso 1 1 calc R U . . .
H30B H 0.1108 0.0958 0.3560 0.076 Uiso 1 1 calc R U . . .
N15 N 0.23750(9) 0.25096(7) 0.2590(2) 0.0759(10) Uani 1 1 d . . . . .
N2 N 0.21553(10) 0.29934(7) 0.1684(2) 0.0802(10) Uani 1 1 d . . . . .
C27 C 0.22656(9) 0.22112(8) 0.2848(3) 0.0678(9) Uani 1 1 d . . . . .
C33 C 0.07221(9) 0.13487(11) -0.0625(3) 0.0740(11) Uani 1 1 d . . . . .
N13 N 0.20701(9) 0.26472(9) -0.0566(3) 0.0832(11) Uani 1 1 d . . . . .
N11 N 0.09754(12) 0.23563(10) -0.1075(2) 0.0882(13) Uani 1 1 d . . . . .
C24 C 0.14705(13) 0.25671(11) -0.1815(3) 0.0832(13) Uani 1 1 d . . . . .
H24 H 0.1543 0.2709 -0.2439 0.100 Uiso 1 1 calc R U . . .
C9 C 0.04873(11) 0.18925(17) 0.0733(3) 0.0897(16) Uani 1 1 d . . . . .
C31 C 0.07857(8) 0.10424(9) 0.2249(3) 0.0696(10) Uani 1 1 d . . . . .
C15 C 0.23970(9) 0.26927(7) 0.3509(3) 0.0640(9) Uani 1 1 d . . . . .
H15 H 0.2612 0.2850 0.3672 0.077 Uiso 1 1 calc R U . . .
C7 C 0.05039(8) 0.15453(11) 0.3657(2) 0.0685(10) Uani 1 1 d . . . . .
N21 N 0.05023(7) 0.12465(10) 0.0156(2) 0.0791(10) Uani 1 1 d . . . . .
C23 C 0.11353(13) 0.23100(12) -0.1955(2) 0.0827(14) Uani 1 1 d . . . . .
H23 H 0.1051 0.2323 -0.2661 0.099 Uiso 1 1 calc R U . . .
C25 C 0.22072(10) 0.25165(9) 0.0000(3) 0.0747(11) Uani 1 1 d . . . . .
C20 C 0.03684(8) 0.10961(12) 0.2731(3) 0.0818(14) Uani 1 1 d . . . . .
H20 H 0.0155 0.0922 0.2763 0.098 Uiso 1 1 calc R U . . .
C26 C 0.25315(10) 0.26362(9) 0.1596(3) 0.0742(10) Uani 1 1 d . . . . .
H26A H 0.2724 0.2826 0.1750 0.089 Uiso 1 1 calc R U . . .
H26B H 0.2584 0.2491 0.1268 0.089 Uiso 1 1 calc R U . . .
C34 C 0.08966(9) 0.17289(10) -0.2074(2) 0.0656(9) Uani 1 1 d . . . . .
H34A H 0.0768 0.1744 -0.2638 0.079 Uiso 1 1 calc R U . . .
H34B H 0.0978 0.1602 -0.2357 0.079 Uiso 1 1 calc R U . . .
C14 C 0.23443(12) 0.29771(9) 0.0846(3) 0.0820(13) Uani 1 1 d . . . . .
H14 H 0.2552 0.3162 0.0839 0.098 Uiso 1 1 calc R U . . .
C2 C 0.22563(12) 0.30781(8) 0.2783(3) 0.0789(12) Uani 1 1 d . . . . .
H2A H 0.2478 0.3225 0.2784 0.095 Uiso 1 1 calc R U . . .
H2B H 0.2152 0.3182 0.3091 0.095 Uiso 1 1 calc R U . . .
N12 N 0.14587(13) 0.27173(10) -0.0850(3) 0.0927(13) Uani 1 1 d . . . . .
N1 N 0.19178(13) 0.29936(9) 0.0198(3) 0.0955(14) Uani 1 1 d . . . . .
C19 C 0.05517(8) 0.11097(10) 0.3749(3) 0.0701(10) Uani 1 1 d . . . . .
H19 H 0.0430 0.0932 0.4231 0.084 Uiso 1 1 calc R U . . .
C1 C 0.19167(15) 0.30131(9) 0.1284(3) 0.0891(15) Uani 1 1 d . . . . .
C11 C 0.11684(16) 0.25918(13) -0.0440(3) 0.0954(17) Uani 1 1 d . . . . .
C22 C 0.04581(9) 0.16171(14) -0.0819(3) 0.0877(15) Uani 1 1 d . . . . .
H22 H 0.0309 0.1574 -0.1408 0.105 Uiso 1 1 calc R U . . .
C21 C 0.03155(9) 0.13871(14) 0.0100(3) 0.0904(16) Uani 1 1 d . . . . .
H21 H 0.0097 0.1235 -0.0038 0.109 Uiso 1 1 calc R U . . .
C36 C 0.19583(11) 0.25418(15) -0.1637(3) 0.0988(17) Uani 1 1 d . . . . .
H36A H 0.2019 0.2392 -0.1856 0.119 Uiso 1 1 calc R U . . .
H36B H 0.2056 0.2717 -0.2134 0.119 Uiso 1 1 calc R U . . .
C10 C 0.06517(15) 0.21847(17) -0.0908(3) 0.116(2) Uani 1 1 d . . . . .
H10A H 0.0588 0.2314 -0.0521 0.139 Uiso 1 1 calc R U . . .
H10B H 0.0549 0.2134 -0.1610 0.139 Uiso 1 1 calc R U . . .
C32 C 0.04318(11) 0.09821(12) 0.0788(3) 0.0938(16) Uani 1 1 d . . . . .
H32A H 0.0525 0.0872 0.0452 0.113 Uiso 1 1 calc R U . . .
H32B H 0.0208 0.0844 0.0792 0.113 Uiso 1 1 calc R U . . .
C8 C 0.01990(9) 0.14572(16) 0.2025(3) 0.0998(19) Uani 1 1 d . . . . .
H8A H 0.0154 0.1605 0.2380 0.120 Uiso 1 1 calc R U . . .
H8B H 0.0002 0.1270 0.1882 0.120 Uiso 1 1 calc R U . . .
C13 C 0.21639(14) 0.29542(10) -0.0180(3) 0.0944(16) Uani 1 1 d . . . . .
H13 H 0.2293 0.3113 -0.0714 0.113 Uiso 1 1 calc R U . . .
C12 C 0.16986(18) 0.30095(12) -0.0498(4) 0.111(2) Uani 1 1 d . . . . .
H12A H 0.1607 0.3115 -0.0118 0.133 Uiso 1 1 calc R U . . .
H12B H 0.1807 0.3133 -0.1132 0.133 Uiso 1 1 calc R U . . .
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
Cl2A Cl2A Cl2A 109.7(13) 11_556 12_556
O10A O10A O10A 106(4) 12 11
N1X C2X C3X 111.0(8) . .
C2X C3X C4X 114.8(8) . .
C5X C4X C9X 116.1(8) . .
C5X C4X C3X 125.0(8) . .
C9X C4X C3X 118.9(9) . .
C4X C5X C6X 122.4(9) . .
C7X C6X C5X 119.6(9) . .
C8X C7X C6X 120.2(9) . .
C8X C7X O2X 120.1(10) . .
C6X C7X O2X 119.1(11) . .
C7X C8X O1X 114.5(11) . .
C7X C8X C9X 118.6(8) . .
O1X C8X C9X 126.8(11) . .
C4X C9X C8X 123.0(9) . .
C3XA C2XA N1XA 116(2) . .
C2XA C3XA C4XA 118(2) . .
C5XA C4XA C9XA 114.4(17) . .
C5XA C4XA C3XA 115(2) . .
C9XA C4XA C3XA 131(2) . .
C6XA C5XA C4XA 126(2) . .
C7XA C6XA C5XA 117(2) . .
C6XA C7XA C8XA 120.5(18) . .
C6XA C7XA O2XA 116(2) . .
C8XA C7XA O2XA 123(2) . .
C7XA C8XA O1XA 108(2) . .
C7XA C8XA C9XA 119(2) . .
O1XA C8XA C9XA 128(2) . .
C4XA C9XA C8XA 120.8(18) . .
C5 N5 C4 122.6(3) . .
C5 N5 C17 113.0(3) . .
C4 N5 C17 124.4(3) . .
C29 N17 C28 120.8(2) . .
C29 N17 C17 112.1(2) . .
C28 N17 C17 122.3(2) . .
C3 N4 C16 112.6(3) . .
C3 N4 C4 120.7(3) . .
C16 N4 C4 123.2(3) . .
C5 N6 C18 112.2(2) . .
C5 N6 C6 122.3(3) . .
C18 N6 C6 123.0(3) . .
C29 N18 C30 122.1(2) . .
C29 N18 C18 112.9(2) . .
C30 N18 C18 124.9(3) . .
C7 N7 C19 113.3(3) . .
C7 N7 C6 121.7(3) . .
C19 N7 C6 124.8(3) . .
N17 C28 N16 113.1(2) . .
C35 N23 C34 123.0(3) . .
C35 N23 C23 111.2(4) . .
C34 N23 C23 124.5(3) . .
C27 N16 C16 112.4(3) . .
C27 N16 C28 122.7(3) . .
C16 N16 C28 124.7(2) . .
O9 C29 N18 125.6(3) . .
O9 C29 N17 126.5(3) . .
N18 C29 N17 107.9(2) . .
N5 C17 N17 115.3(2) . .
N5 C17 C18 102.8(2) . .
N17 C17 C18 103.6(2) . .
O3 C5 N6 126.0(3) . .
O3 C5 N5 126.2(3) . .
N6 C5 N5 107.8(2) . .
O12 C35 N23 126.1(4) . .
O12 C35 N24 125.3(4) . .
N23 C35 N24 108.6(3) . .
C3 N3 C2 123.4(4) . .
C3 N3 C15 112.8(3) . .
C2 N3 C15 123.7(3) . .
C31 N19 C19 111.9(3) . .
C31 N19 C30 121.8(3) . .
C19 N19 C30 122.9(3) . .
N5 C4 N4 113.6(2) . .
N6 C18 N18 115.9(2) . .
N6 C18 C17 103.6(2) . .
N18 C18 C17 102.8(2) . .
C33 N22 C34 122.7(3) . .
C33 N22 C22 112.7(4) . .
C34 N22 C22 124.0(4) . .
C7 N8 C20 112.5(3) . .
C7 N8 C8 122.3(4) . .
C20 N8 C8 123.3(4) . .
N7 C6 N6 113.1(3) . .
C25 N14 C14 113.1(4) . .
C25 N14 C26 123.1(4) . .
C14 N14 C26 123.7(3) . .
C9 N10 C10 121.3(5) . .
C9 N10 C22 114.2(5) . .
C10 N10 C22 123.3(3) . .
C35 N24 C24 113.6(4) . .
C35 N24 C36 122.2(4) . .
C24 N24 C36 124.2(5) . .
C31 N20 C20 113.0(3) . .
C31 N20 C32 122.4(4) . .
C20 N20 C32 123.8(4) . .
O2 C3 N3 126.1(3) . .
O2 C3 N4 125.8(3) . .
N3 C3 N4 108.1(3) . .
N16 C16 N4 114.5(3) . .
N16 C16 C15 103.5(2) . .
N4 C16 C15 103.4(3) . .
C9 N9 C21 113.8(4) . .
C9 N9 C8 124.5(4) . .
C21 N9 C8 120.6(6) . .
N18 C30 N19 114.3(3) . .
C27 N15 C26 121.7(3) . .
C27 N15 C15 112.4(3) . .
C26 N15 C15 123.5(3) . .
C1 N2 C14 112.0(4) . .
C1 N2 C2 121.5(4) . .
C14 N2 C2 123.8(4) . .
O8 C27 N15 125.5(3) . .
O8 C27 N16 126.4(4) . .
N15 C27 N16 108.1(3) . .
O11 C33 N21 126.5(5) . .
O11 C33 N22 126.3(4) . .
N21 C33 N22 107.2(4) . .
C25 N13 C36 120.0(4) . .
C25 N13 C13 111.6(4) . .
C36 N13 C13 123.8(5) . .
C11 N11 C10 123.3(4) . .
C11 N11 C23 111.8(5) . .
C10 N11 C23 124.9(4) . .
N24 C24 N12 115.6(3) . .
N24 C24 C23 102.4(3) . .
N12 C24 C23 102.7(4) . .
O5 C9 N10 129.7(7) . .
O5 C9 N9 124.2(5) . .
N10 C9 N9 106.1(5) . .
O10 C31 N20 126.6(3) . .
O10 C31 N19 125.4(4) . .
N20 C31 N19 107.9(3) . .
N15 C15 N3 113.6(3) . .
N15 C15 C16 103.2(3) . .
N3 C15 C16 102.8(3) . .
O4 C7 N8 125.7(4) . .
O4 C7 N7 126.7(3) . .
N8 C7 N7 107.6(4) . .
C33 N21 C32 121.3(4) . .
C33 N21 C21 112.8(4) . .
C32 N21 C21 124.6(4) . .
N11 C23 N23 113.3(4) . .
N11 C23 C24 104.1(4) . .
N23 C23 C24 104.1(3) . .
O7 C25 N14 127.5(5) . .
O7 C25 N13 124.3(4) . .
N14 C25 N13 108.2(4) . .
N8 C20 N20 116.0(4) . .
N8 C20 C19 103.4(3) . .
N20 C20 C19 102.7(3) . .
N14 C26 N15 114.3(4) . .
N22 C34 N23 114.5(3) . .
N14 C14 N2 114.8(3) . .
N14 C14 C13 103.7(3) . .
N2 C14 C13 102.9(4) . .
N3 C2 N2 113.5(3) . .
C11 N12 C12 121.3(4) . .
C11 N12 C24 112.6(4) . .
C12 N12 C24 124.2(5) . .
C1 N1 C13 112.0(5) . .
C1 N1 C12 124.5(5) . .
C13 N1 C12 123.6(4) . .
N7 C19 N19 115.1(3) . .
N7 C19 C20 102.8(4) . .
N19 C19 C20 103.4(3) . .
O1 C1 N2 125.8(4) . .
O1 C1 N1 125.2(5) . .
N2 C1 N1 109.0(5) . .
O6 C11 N11 125.9(6) . .
O6 C11 N12 125.3(6) . .
N11 C11 N12 108.7(4) . .
N22 C22 N10 113.7(4) . .
N22 C22 C21 103.5(4) . .
N10 C22 C21 104.0(3) . .
N21 C21 N9 114.5(3) . .
N21 C21 C22 103.6(3) . .
N9 C21 C22 101.9(5) . .
N13 C36 N24 113.4(3) . .
N10 C10 N11 113.6(3) . .
N21 C32 N20 113.2(4) . .
N8 C8 N9 113.5(3) . .
N1 C13 N13 114.4(4) . .
N1 C13 C14 103.7(4) . .
N13 C13 C14 102.7(4) . .
N12 C12 N1 113.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2A Cl2A 2.28(3) 11_556
Cl2A Cl2A 2.28(3) 12_556
O10A O10A 1.39(3) 12
O10A O10A 1.39(3) 11
N1X C2X 1.480(10) .
C2X C3X 1.486(9) .
C3X C4X 1.486(10) .
C4X C5X 1.344(12) .
C4X C9X 1.366(10) .
C5X C6X 1.363(10) .
C6X C7X 1.358(14) .
C7X C8X 1.337(18) .
C7X O2X 1.426(12) .
C8X O1X 1.340(12) .
C8X C9X 1.371(12) .
N1XA C2XA 1.475(19) .
C2XA C3XA 1.474(18) .
C3XA C4XA 1.485(18) .
C4XA C5XA 1.356(19) .
C4XA C9XA 1.366(17) .
C5XA C6XA 1.345(18) .
C6XA C7XA 1.34(2) .
C7XA C8XA 1.35(3) .
C7XA O2XA 1.418(17) .
C8XA O1XA 1.37(2) .
C8XA C9XA 1.39(2) .
O9 C29 1.215(3) .
O3 C5 1.224(4) .
N5 C5 1.372(4) .
N5 C4 1.436(4) .
N5 C17 1.442(3) .
N17 C29 1.372(4) .
N17 C28 1.445(4) .
N17 C17 1.454(3) .
O10 C31 1.221(5) .
N4 C3 1.369(4) .
N4 C16 1.451(5) .
N4 C4 1.455(4) .
O4 C7 1.211(5) .
N6 C5 1.369(5) .
N6 C18 1.443(4) .
N6 C6 1.455(4) .
N18 C29 1.372(4) .
N18 C30 1.441(4) .
N18 C18 1.456(3) .
O2 C3 1.234(5) .
O12 C35 1.222(5) .
N7 C7 1.374(5) .
N7 C19 1.431(5) .
N7 C6 1.453(4) .
C28 N16 1.445(4) .
N23 C35 1.355(5) .
N23 C34 1.447(5) .
N23 C23 1.457(5) .
N16 C27 1.375(4) .
N16 C16 1.437(4) .
C17 C18 1.551(4) .
C35 N24 1.370(6) .
N3 C3 1.360(5) .
N3 C2 1.441(5) .
N3 C15 1.462(5) .
O7 C25 1.208(5) .
N19 C31 1.376(4) .
N19 C19 1.444(5) .
N19 C30 1.446(5) .
O5 C9 1.197(6) .
O11 C33 1.235(5) .
O8 C27 1.205(4) .
N22 C33 1.377(6) .
N22 C34 1.437(5) .
N22 C22 1.446(5) .
O1 C1 1.247(7) .
N8 C7 1.368(4) .
N8 C20 1.438(7) .
N8 C8 1.448(5) .
N14 C25 1.363(5) .
N14 C14 1.432(6) .
N14 C26 1.440(6) .
N10 C9 1.353(5) .
N10 C10 1.430(8) .
N10 C22 1.452(7) .
N24 C24 1.425(6) .
N24 C36 1.460(6) .
N20 C31 1.365(6) .
N20 C20 1.445(5) .
N20 C32 1.456(5) .
C16 C15 1.547(5) .
O6 C11 1.232(5) .
N9 C9 1.389(8) .
N9 C21 1.467(6) .
N9 C8 1.471(6) .
N15 C27 1.365(5) .
N15 C26 1.444(4) .
N15 C15 1.448(4) .
N2 C1 1.359(7) .
N2 C14 1.452(6) .
N2 C2 1.456(5) .
C33 N21 1.374(5) .
N13 C25 1.374(6) .
N13 C36 1.451(5) .
N13 C13 1.464(6) .
N11 C11 1.360(7) .
N11 C10 1.438(8) .
N11 C23 1.456(5) .
C24 N12 1.447(5) .
C24 C23 1.550(8) .
N21 C32 1.440(7) .
N21 C21 1.444(7) .
C20 C19 1.559(5) .
C14 C13 1.549(7) .
N12 C11 1.378(8) .
N12 C12 1.438(7) .
N1 C1 1.365(5) .
N1 C13 1.439(8) .
N1 C12 1.447(7) .
C22 C21 1.539(7) .
