# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q6_dop_meta_new
_database_code_depnum_ccdc_archive 'CCDC 1954457'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'cucurbit[6]uril/dopamine metastable complex'
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C36 H36 N24 O12).(C8 H12 N O2)+.(Cl)-.13.5(H2 O)'
_chemical_formula_sum            'C44 H75 Cl N25 O27.50'
_chemical_formula_weight         1429.74

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.6209(6)
_cell_length_b                   15.8200(4)
_cell_length_c                   30.3571(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6061.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    10952
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      72.02

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             3004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.513
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72884
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3
_diffrn_reflns_number            19840
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         5.593
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11066
_reflns_number_gt                8520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 The dopamine guest molecule was modelled as disordered over two positions
 using PART instructions (site occupancy factors were refined to 0.56 and
 0.44). The 'soft' similarity restraints (SIMU and DELU) on the displacement
 parameters were applied. Many water molecules and chloride anion were found
 to be disordered. The site occupancy factors of few water molecules were fixed
 to 0.25 for reasonable displacement parameters. The hydrogen atoms of water
 molecules were not placed during refinement. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1551P)²+6.6812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3019 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.25(3)
_chemical_absolute_configuration ukn
_refine_ls_number_reflns         11066
_refine_ls_number_parameters     1060
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0947
_refine_ls_wR_factor_ref         0.2820
_refine_ls_wR_factor_gt          0.2570
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O13W O 0.1145(13) 0.2974(7) 0.5089(5) 0.068(5) Uani 0.50(2) 1 d . . P A 1
O13A O 0.2187(14) 0.2690(10) 0.5129(7) 0.096(7) Uani 0.50(2) 1 d . . P A 2
O14W O 0.3970(12) 0.1613(7) 0.5077(4) 0.060(5) Uani 0.48(3) 1 d . . P B 1
O14A O 0.499(4) 0.148(2) 0.5034(10) 0.24(3) Uani 0.52(3) 1 d . . P B 2
O10W O 0.190(4) 0.1179(19) 0.3083(8) 0.133(13) Uani 0.49(3) 1 d . . P C 1
O16W O 0.180(7) -0.040(5) 0.318(3) 0.35(4) Uiso 0.49(3) 1 d . . P C 1
O5WA O 0.0058(15) -0.0552(9) 0.2731(4) 0.065(5) Uiso 0.49(3) 1 d . . P C 1
O10A O 0.257(2) 0.1039(19) 0.3089(10) 0.127(11) Uani 0.51(3) 1 d . . P C 2
O16A O 0.1210(18) 0.0029(15) 0.3489(8) 0.118(8) Uiso 0.51(3) 1 d . . P C 2
O5W O 0.0617(18) -0.0433(11) 0.2760(5) 0.083(5) Uiso 0.51(3) 1 d . . P C 2
O7W O 0.344(2) 0.5881(14) 0.3322(6) 0.104(8) Uani 0.45(2) 1 d . . P D 1
O7WA O 0.2868(12) 0.4658(10) 0.3096(4) 0.084(5) Uani 0.55(2) 1 d . . P D 2
O4WA O 0.8723(12) 0.7730(9) 0.4748(4) 0.063(4) Uani 0.431(6) 1 d . . P E 1
Cl1A Cl 1.0553(6) 0.6419(4) 0.5025(2) 0.0815(19) Uani 0.431(6) 1 d . . P E 1
O11W O 0.1672(19) 0.4680(11) 0.5094(6) 0.093(6) Uani 0.431(6) 1 d . . P E 1
O15W O 0.2566(18) 0.5115(13) 0.4313(10) 0.111(8) Uani 0.431(6) 1 d . . P E 1
O3W O 0.3744(14) 0.6550(11) 0.4384(7) 0.066(4) Uani 0.431(6) 1 d . . P E 1
O6WA O 0.9638(13) 0.5235(11) 0.4264(6) 0.073(4) Uani 0.431(6) 1 d . . P E 1
O1WA O 0.6841(17) 0.7712(7) 0.4230(5) 0.066(4) Uani 0.431(6) 1 d . . P E 1
O12W O 0.1889(13) 0.3054(13) 0.4216(5) 0.087(6) Uani 0.431(6) 1 d D . P E 1
C208 C 0.4187(18) 0.3089(11) 0.3696(5) 0.054(4) Uani 0.431(6) 1 d . U P E 1
H20A H 0.3843 0.3615 0.3592 0.064 Uiso 0.431(6) 1 calc R U P E 1
H20B H 0.4792 0.2967 0.3499 0.064 Uiso 0.431(6) 1 calc R U P E 1
C207 C 0.459(2) 0.3214(12) 0.4169(7) 0.054(3) Uani 0.431(6) 1 d . U P E 1
H20C H 0.4872 0.2674 0.4285 0.064 Uiso 0.431(6) 1 calc R U P E 1
H20D H 0.4000 0.3399 0.4362 0.064 Uiso 0.431(6) 1 calc R U P E 1
N1X N 0.341(2) 0.2372(19) 0.3677(10) 0.056(6) Uani 0.431(6) 1 d . U P E 1
H1X1 H 0.3139 0.2331 0.3399 0.084 Uiso 0.431(6) 1 calc R U P E 1
H1X2 H 0.2869 0.2471 0.3870 0.084 Uiso 0.431(6) 1 calc R U P E 1
H1X3 H 0.3738 0.1881 0.3749 0.084 Uiso 0.431(6) 1 calc R U P E 1
O1Q O 0.5706(13) 0.6235(8) 0.4142(5) 0.056(3) Uani 0.431(6) 1 d . U P E 1
H1Q H 0.5048 0.6302 0.4165 0.083 Uiso 0.431(6) 1 calc R U P E 1
O2Q O 0.7701(12) 0.5802(7) 0.4074(4) 0.051(3) Uani 0.431(6) 1 d . U P E 1
H2Q H 0.8320 0.5612 0.4050 0.077 Uiso 0.431(6) 1 calc R U P E 1
C200 C 0.7008(10) 0.5148(7) 0.4113(5) 0.050(3) Uani 0.431(6) 1 d G U P E 1
C201 C 0.7304(8) 0.4301(8) 0.4107(5) 0.052(3) Uani 0.431(6) 1 d G U P E 1
H201 H 0.8031 0.4152 0.4086 0.062 Uiso 0.431(6) 1 calc R U P E 1
C202 C 0.6536(10) 0.3673(6) 0.4132(5) 0.051(3) Uani 0.431(6) 1 d G U P E 1
H202 H 0.6739 0.3095 0.4128 0.061 Uiso 0.431(6) 1 calc R U P E 1
C203 C 0.5472(9) 0.3892(6) 0.4164(5) 0.051(3) Uani 0.431(6) 1 d G U P E 1
C204 C 0.5175(9) 0.4738(7) 0.4169(4) 0.048(3) Uani 0.431(6) 1 d G U P E 1
H204 H 0.4448 0.4887 0.4191 0.057 Uiso 0.431(6) 1 calc R U P E 1
C205 C 0.5943(11) 0.5366(5) 0.4144(5) 0.047(3) Uani 0.431(6) 1 d G U P E 1
Cl1 Cl 0.0996(10) 0.4570(6) 0.3760(5) 0.193(6) Uani 0.569(6) 1 d . . P E 2
O18W O 0.314(3) 0.605(3) 0.3509(16) 0.095(11) Uiso 0.25 1 d . . P F 2
O19W O 0.155(4) 0.609(3) 0.3906(19) 0.143(17) Uiso 0.25 1 d . . P G 2
O4W O 0.7982(19) 0.7805(15) 0.4731(8) 0.129(7) Uiso 0.569(6) 1 d . . P E 2
O2WA O 1.105(2) 0.5890(19) 0.5141(10) 0.160(9) Uiso 0.569(6) 1 d . . P E 2
O15A O 0.1708(15) 0.4451(9) 0.4706(7) 0.107(5) Uani 0.569(6) 1 d . . P E 2
O17W O 0.928(2) 0.6119(16) 0.4683(16) 0.24(2) Uani 0.569(6) 1 d . . P E 2
O3WA O 0.3153(16) 0.6573(9) 0.4442(7) 0.092(5) Uani 0.569(6) 1 d . . P E 2
O6W O 0.8958(11) 0.4586(8) 0.4260(4) 0.078(3) Uani 0.569(6) 1 d . . P E 2
O1W O 0.6220(8) 0.7392(7) 0.4261(3) 0.046(2) Uani 0.569(6) 1 d . . P E 2
C308 C 0.324(3) 0.253(2) 0.3801(10) 0.079(9) Uani 0.569(6) 1 d . . P E 2
H30A H 0.3886 0.2223 0.3700 0.094 Uiso 0.569(6) 1 calc R U P E 2
H30B H 0.3040 0.2936 0.3569 0.094 Uiso 0.569(6) 1 calc R U P E 2
C303 C 0.4483(14) 0.3592(7) 0.4165(4) 0.102(7) Uani 0.569(6) 1 d G U P E 2
C304 C 0.4300(14) 0.4457(8) 0.4189(4) 0.101(6) Uani 0.569(6) 1 d G U P E 2
H304 H 0.3600 0.4664 0.4229 0.121 Uiso 0.569(6) 1 calc R U P E 2
C305 C 0.5142(17) 0.5020(6) 0.4155(4) 0.103(7) Uani 0.569(6) 1 d G U P E 2
C300 C 0.6167(15) 0.4717(8) 0.4097(5) 0.103(8) Uani 0.569(6) 1 d G . P E 2
C301 C 0.6350(13) 0.3852(9) 0.4073(5) 0.159(19) Uani 0.569(6) 1 d G . P E 2
H301 H 0.7050 0.3645 0.4033 0.191 Uiso 0.569(6) 1 calc R U P E 2
C302 C 0.5508(15) 0.3289(6) 0.4107(5) 0.098(9) Uani 0.569(6) 1 d G . P E 2
H302 H 0.5633 0.2698 0.4090 0.118 Uiso 0.569(6) 1 calc R U P E 2
N1Y N 0.2347(14) 0.1898(9) 0.3874(5) 0.074(4) Uani 0.569(6) 1 d . . P E 2
H1Y1 H 0.2193 0.1634 0.3615 0.111 Uiso 0.569(6) 1 calc R U P E 2
H1Y2 H 0.1763 0.2177 0.3972 0.111 Uiso 0.569(6) 1 calc R U P E 2
H1Y3 H 0.2549 0.1508 0.4077 0.111 Uiso 0.569(6) 1 calc R U P E 2
O2R O 0.510(3) 0.5849(12) 0.4171(7) 0.152(10) Uani 0.569(6) 1 d . . P E 2
H2R H 0.4463 0.6002 0.4201 0.228 Uiso 0.569(6) 1 calc R U P E 2
O1R O 0.6893(14) 0.5303(9) 0.4068(5) 0.084(5) Uani 0.569(6) 1 d . . P E 2
H1R H 0.7491 0.5076 0.4039 0.126 Uiso 0.569(6) 1 calc R U P E 2
C307 C 0.348(2) 0.2993(10) 0.4226(6) 0.094(8) Uani 0.569(6) 1 d . . P E 2
H30C H 0.3620 0.2580 0.4464 0.113 Uiso 0.569(6) 1 calc R U P E 2
H30D H 0.2857 0.3336 0.4312 0.113 Uiso 0.569(6) 1 calc R U P E 2
O1 O 0.5206(6) 0.1357(3) 0.34410(19) 0.0628(16) Uani 1 1 d . . . . .
O2 O -0.2113(6) -0.0206(3) 0.30933(19) 0.0648(17) Uani 1 1 d . . . . .
O3 O 0.1694(6) -0.0232(3) 0.1957(2) 0.0693(18) Uani 1 1 d . . . . .
O4 O 0.1279(7) 0.3226(4) 0.3166(2) 0.077(2) Uani 1 1 d . . . . .
N16 N 0.4210(9) -0.0552(4) 0.4024(2) 0.071(2) Uani 1 1 d . . . . .
O6 O -0.0709(7) -0.1579(3) 0.37145(19) 0.077(2) Uani 1 1 d . . . . .
O7 O 0.1985(9) -0.2436(4) 0.3421(2) 0.091(3) Uani 1 1 d . . . . .
O8 O 0.3715(7) 0.0722(3) 0.4331(2) 0.078(2) Uani 1 1 d . . . . .
N4 N 0.3539(10) -0.1816(4) 0.3670(3) 0.081(3) Uani 1 1 d . . . . .
N20 N 0.2769(8) 0.2426(4) 0.2187(2) 0.074(3) Uani 1 1 d . . . . .
N18 N 0.5137(8) 0.0652(4) 0.2772(2) 0.072(2) Uani 1 1 d . . . . .
O13 O 0.3204(7) -0.1709(3) 0.2480(2) 0.082(2) Uani 1 1 d . . . . .
N14 N 0.1155(14) -0.0105(6) 0.4733(3) 0.106(5) Uani 1 1 d . . . . .
N1A N -0.1283(7) 0.2371(4) 0.3585(2) 0.0618(19) Uani 1 1 d . . . . .
N2A N -0.0343(9) 0.2810(4) 0.2919(2) 0.072(3) Uani 1 1 d . . . . .
O17 O -0.0074(10) 0.2640(5) 0.4118(3) 0.122(4) Uani 1 1 d D . . . .
O2A O 0.3886(7) 0.2774(4) 0.2764(2) 0.082(2) Uani 1 1 d . . . . .
N2 N 0.0363(9) -0.1261(4) 0.4304(2) 0.081(3) Uani 1 1 d . . . . .
N15 N 0.2848(11) -0.0532(5) 0.4479(2) 0.092(4) Uani 1 1 d . . . . .
N7 N 0.3329(8) 0.0433(4) 0.1970(2) 0.068(2) Uani 1 1 d . . . . .
N3 N 0.2084(9) -0.1738(4) 0.4087(3) 0.080(3) Uani 1 1 d . . . . .
C1A C -0.0982(9) 0.3055(4) 0.3295(3) 0.066(3) Uani 1 1 d . . . . .
H1A1 H -0.0582 0.3479 0.3468 0.079 Uiso 1 1 calc R U . . .
H1A2 H -0.1634 0.3333 0.3186 0.079 Uiso 1 1 calc R U . . .
C101 C -0.0724(12) -0.0244(6) 0.4640(3) 0.085(4) Uani 1 1 d . . . . .
H101 H -0.1250 -0.0368 0.4877 0.101 Uiso 1 1 calc R U . . .
N27 N 0.1026(8) 0.2722(4) 0.2462(2) 0.072(3) Uani 1 1 d . . . . .
N11 N -0.2141(7) 0.1237(4) 0.3176(3) 0.0630(19) Uani 1 1 d . . . . .
N12 N -0.2145(7) 0.0453(4) 0.3776(2) 0.0632(19) Uani 1 1 d . . . . .
N1 N -0.1095(10) -0.0519(4) 0.4215(2) 0.084(3) Uani 1 1 d . . . . .
N13 N -0.0370(14) 0.0621(5) 0.4653(3) 0.100(4) Uani 1 1 d . . . . .
C2A C 0.1089(12) -0.1972(5) 0.4252(3) 0.089(4) Uani 1 1 d . . . . .
H2A1 H 0.1187 -0.2248 0.4542 0.107 Uiso 1 1 calc R U . . .
H2A2 H 0.0765 -0.2391 0.4051 0.107 Uiso 1 1 calc R U . . .
N10 N -0.1223(8) 0.1681(4) 0.2511(2) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.2504(12) -0.2036(4) 0.3691(3) 0.078(3) Uani 1 1 d . . . . .
N8 N 0.1886(8) 0.1201(4) 0.1881(3) 0.071(2) Uani 1 1 d . . . . .
O1A O -0.0939(7) 0.0452(4) 0.2117(3) 0.083(2) Uani 1 1 d . . . . .
N17 N 0.5216(7) -0.0099(4) 0.3388(2) 0.0593(19) Uani 1 1 d . . . . .
N19 N 0.4198(8) 0.1640(5) 0.2307(2) 0.075(3) Uani 1 1 d . . . . .
C100 C 0.0330(12) -0.0755(5) 0.4704(3) 0.088(4) Uani 1 1 d . . . . .
H100 H 0.0307 -0.1116 0.4975 0.106 Uiso 1 1 calc R U . . .
C43 C 0.2273(10) 0.0390(6) 0.1935(3) 0.069(3) Uani 1 1 d . . . . .
C104 C -0.0842(10) 0.2548(5) 0.2507(3) 0.068(3) Uani 1 1 d . . . . .
H104 H -0.1400 0.2955 0.2409 0.082 Uiso 1 1 calc R U . . .
N5 N 0.4452(9) -0.1317(4) 0.3007(3) 0.077(3) Uani 1 1 d . . . . .
C47 C 0.5179(8) 0.0696(4) 0.3222(3) 0.0522(19) Uani 1 1 d . . . . .
C48 C 0.0692(11) 0.2948(5) 0.2880(3) 0.074(3) Uani 1 1 d . . . . .
C49 C 0.5207(11) -0.0269(5) 0.3854(3) 0.077(3) Uani 1 1 d . . . . .
H49A H 0.5748 -0.0705 0.3918 0.092 Uiso 1 1 calc R U . . .
H49B H 0.5415 0.0252 0.4012 0.092 Uiso 1 1 calc R U . . .
N9 N 0.0086(8) 0.1664(4) 0.2029(3) 0.070(2) Uani 1 1 d . . . . .
N6 N 0.4329(7) -0.0562(4) 0.2400(3) 0.068(2) Uani 1 1 d . . . . .
C53 C 0.1979(11) 0.3052(6) 0.2262(3) 0.083(4) Uani 1 1 d . . . . .
H53A H 0.1793 0.3319 0.1977 0.099 Uiso 1 1 calc R U . . .
H53B H 0.2277 0.3497 0.2455 0.099 Uiso 1 1 calc R U . . .
C55 C -0.0509(11) -0.1149(5) 0.4047(3) 0.077(3) Uani 1 1 d . . . . .
C106 C 0.2730(11) 0.1803(5) 0.1835(3) 0.077(3) Uani 1 1 d . . . . .
H106 H 0.2733 0.2073 0.1538 0.092 Uiso 1 1 calc R U . . .
C57 C -0.0704(10) 0.1198(5) 0.2214(3) 0.069(3) Uani 1 1 d . . . . .
N58 N -0.1332(11) 0.1600(5) 0.4188(3) 0.103(4) Uani 1 1 d . . . . .
C59 C -0.1052(16) 0.1337(6) 0.4632(3) 0.107(5) Uani 1 1 d . . . . .
H59A H -0.0703 0.1816 0.4783 0.129 Uiso 1 1 calc R U . . .
H59B H -0.1712 0.1206 0.4795 0.129 Uiso 1 1 calc R U . . .
C60 C 0.3913(9) -0.1242(4) 0.2616(3) 0.069(3) Uani 1 1 d . . . . .
C61 C 0.2225(16) -0.0246(8) 0.4848(3) 0.106(5) Uani 1 1 d . . . . .
H61A H 0.2258 -0.0674 0.5086 0.127 Uiso 1 1 calc R U . . .
H61B H 0.2532 0.0286 0.4964 0.127 Uiso 1 1 calc R U . . .
C103 C -0.2210(9) 0.1861(5) 0.3522(3) 0.069(3) Uani 1 1 d . . . . .
H103 H -0.2866 0.2213 0.3496 0.083 Uiso 1 1 calc R U . . .
C63 C 0.3645(10) 0.2310(6) 0.2455(3) 0.076(3) Uani 1 1 d . . . . .
C65 C -0.0812(12) 0.2234(5) 0.3974(3) 0.083(4) Uani 1 1 d . . . . .
C67 C -0.2115(8) 0.0432(4) 0.3330(3) 0.058(2) Uani 1 1 d . . . . .
C108 C 0.5253(10) -0.0216(6) 0.2615(3) 0.071(3) Uani 1 1 d . . . . .
H108 H 0.5908 -0.0291 0.2434 0.085 Uiso 1 1 calc R U . . .
C70 C 0.3986(10) -0.0315(7) 0.1966(3) 0.074(3) Uani 1 1 d . . . . .
H70A H 0.3584 -0.0786 0.1832 0.089 Uiso 1 1 calc R U . . .
H70B H 0.4616 -0.0208 0.1780 0.089 Uiso 1 1 calc R U . . .
C71 C 0.3589(12) -0.0034(5) 0.4286(3) 0.080(3) Uani 1 1 d . . . . .
C102 C -0.2224(11) 0.1294(5) 0.3951(3) 0.077(3) Uani 1 1 d . . . . .
H102 H -0.2894 0.1372 0.4122 0.092 Uiso 1 1 calc R U . . .
C105 C 0.0111(10) 0.2524(5) 0.2188(3) 0.070(3) Uani 1 1 d . . . . .
H105 H 0.0027 0.2940 0.1942 0.083 Uiso 1 1 calc R U . . .
C76 C -0.2229(9) 0.1436(5) 0.2707(3) 0.069(3) Uani 1 1 d . . . . .
H76A H -0.2508 0.0935 0.2549 0.083 Uiso 1 1 calc R U . . .
H76B H -0.2744 0.1902 0.2668 0.083 Uiso 1 1 calc R U . . .
C109 C 0.5290(9) -0.0750(5) 0.3050(3) 0.069(3) Uani 1 1 d . . . . .
H109 H 0.5978 -0.1060 0.3074 0.083 Uiso 1 1 calc R U . . .
C80 C -0.2131(11) -0.0311(5) 0.4040(3) 0.078(3) Uani 1 1 d . . . . .
H80A H -0.2384 -0.0789 0.3858 0.094 Uiso 1 1 calc R U . . .
H80B H -0.2631 -0.0242 0.4289 0.094 Uiso 1 1 calc R U . . .
C107 C 0.3722(10) 0.1276(6) 0.1915(3) 0.074(3) Uani 1 1 d . . . . .
H107 H 0.4217 0.1311 0.1658 0.089 Uiso 1 1 calc R U . . .
C82 C 0.5177(11) 0.1392(6) 0.2492(3) 0.078(3) Uani 1 1 d . . . . .
H82A H 0.5461 0.1870 0.2666 0.093 Uiso 1 1 calc R U . . .
H82B H 0.5681 0.1281 0.2249 0.093 Uiso 1 1 calc R U . . .
C110 C 0.3944(13) -0.1430(5) 0.4063(3) 0.087(4) Uani 1 1 d . . . . .
H110 H 0.4537 -0.1765 0.4194 0.105 Uiso 1 1 calc R U . . .
O3A O 0.1222(10) 0.1362(4) 0.4745(2) 0.115(4) Uani 1 1 d . . . . .
C6A C 0.4238(11) -0.2017(5) 0.3298(4) 0.080(3) Uani 1 1 d . . . . .
H6A1 H 0.4919 -0.2230 0.3415 0.096 Uiso 1 1 calc R U . . .
H6A2 H 0.3911 -0.2478 0.3124 0.096 Uiso 1 1 calc R U . . .
C7A C 0.0818(10) 0.1350(6) 0.1710(3) 0.075(3) Uani 1 1 d . . . . .
H7A1 H 0.0862 0.1759 0.1464 0.090 Uiso 1 1 calc R U . . .
H7A2 H 0.0539 0.0812 0.1589 0.090 Uiso 1 1 calc R U . . .
C5A C 0.2970(13) -0.1417(5) 0.4363(3) 0.095(5) Uani 1 1 d . . . . .
H5A H 0.3077 -0.1776 0.4631 0.114 Uiso 1 1 calc R U . . .
C8A C 0.0682(18) 0.0701(6) 0.4710(3) 0.105(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C208 N1X 1.50(3) . ?
C208 C207 1.54(3) . ?
C207 C203 1.55(2) . ?
O1Q C205 1.407(15) . ?
O2Q C200 1.360(15) . ?
C200 C201 1.3900 . ?
C200 C205 1.3900 . ?
C201 C202 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C308 C307 1.52(3) . ?
C308 N1Y 1.52(4) . ?
C303 C304 1.3900 . ?
C303 C302 1.3900 . ?
C303 C307 1.59(3) . ?
C304 C305 1.3900 . ?
C305 O2R 1.31(2) . ?
C305 C300 1.3900 . ?
C300 O1R 1.306(18) . ?
C300 C301 1.3900 . ?
C301 C302 1.3900 . ?
O1 C47 1.239(9) . ?
O2 C67 1.239(9) . ?
O3 C43 1.227(11) . ?
O4 C48 1.222(11) . ?
N16 C71 1.385(14) . ?
N16 C49 1.432(16) . ?
N16 C110 1.433(11) . ?
O6 C55 1.242(10) . ?
O7 C35 1.226(12) . ?
O8 C71 1.215(10) . ?
N4 C35 1.354(17) . ?
N4 C110 1.437(12) . ?
N4 C6A 1.467(16) . ?
N20 C63 1.386(14) . ?
N20 C53 1.423(16) . ?
N20 C106 1.454(11) . ?
N18 C47 1.370(11) . ?
N18 C82 1.448(12) . ?
N18 C108 1.461(11) . ?
O13 C60 1.232(12) . ?
N14 C61 1.41(2) . ?
N14 C8A 1.41(2) . ?
N14 C100 1.466(16) . ?
N1A C65 1.337(13) . ?
N1A C103 1.435(13) . ?
N1A C1A 1.446(11) . ?
N2A C48 1.330(16) . ?
N2A C1A 1.451(14) . ?
N2A C104 1.460(11) . ?
O17 C65 1.215(14) . ?
O2A C63 1.227(11) . ?
N2 C55 1.361(16) . ?
N2 C100 1.456(11) . ?
N2 C2A 1.459(16) . ?
N15 C71 1.357(15) . ?
N15 C61 1.443(17) . ?
N15 C5A 1.452(13) . ?
N7 C43 1.339(15) . ?
N7 C107 1.432(11) . ?
N7 C70 1.444(15) . ?
N3 C35 1.394(14) . ?
N3 C2A 1.403(17) . ?
N3 C5A 1.488(15) . ?
C101 N1 1.440(12) . ?
C101 N13 1.440(12) . ?
C101 C100 1.57(2) . ?
N27 C48 1.383(14) . ?
N27 C53 1.445(15) . ?
N27 C105 1.458(13) . ?
N11 C67 1.356(10) . ?
N11 C103 1.444(10) . ?
N11 C76 1.463(12) . ?
N12 C67 1.354(11) . ?
N12 C102 1.436(9) . ?
N12 C80 1.451(11) . ?
N1 C55 1.342(14) . ?
N1 C80 1.449(16) . ?
N13 C8A 1.34(2) . ?
N13 C59 1.42(2) . ?
N10 C57 1.351(14) . ?
N10 C76 1.455(14) . ?
N10 C104 1.453(9) . ?
N8 C43 1.382(13) . ?
N8 C106 1.436(12) . ?
N8 C7A 1.464(15) . ?
O1A C57 1.253(10) . ?
N17 C47 1.355(10) . ?
N17 C49 1.439(12) . ?
N17 C109 1.457(9) . ?
N19 C63 1.346(15) . ?
N19 C82 1.412(16) . ?
N19 C107 1.454(11) . ?
C104 C105 1.545(16) . ?
N5 C60 1.373(12) . ?
N5 C109 1.392(14) . ?
N5 C6A 1.442(13) . ?
N9 C57 1.361(13) . ?
N9 C7A 1.429(15) . ?
N9 C105 1.444(10) . ?
N6 C60 1.365(13) . ?
N6 C70 1.439(13) . ?
N6 C108 1.445(13) . ?
C106 C107 1.524(18) . ?
N58 C65 1.363(13) . ?
N58 C102 1.421(16) . ?
N58 C59 1.454(14) . ?
C103 C102 1.581(14) . ?
C108 C109 1.568(14) . ?
C110 C5A 1.53(2) . ?
O3A C8A 1.253(15) . ?

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
N1X C208 C207 110.5(18) . . ?
C208 C207 C203 108.5(15) . . ?
O2Q C200 C201 123.9(10) . . ?
O2Q C200 C205 116.0(10) . . ?
C201 C200 C205 120.0 . . ?
C200 C201 C202 120.0 . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
C202 C203 C207 121.6(11) . . ?
C204 C203 C207 118.3(11) . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C200 120.0 . . ?
C204 C205 O1Q 123.4(11) . . ?
C200 C205 O1Q 116.6(11) . . ?
C307 C308 N1Y 110(2) . . ?
C304 C303 C302 120.0 . . ?
C304 C303 C307 116.6(12) . . ?
C302 C303 C307 123.4(12) . . ?
C305 C304 C303 120.0 . . ?
O2R C305 C300 113(2) . . ?
O2R C305 C304 127(2) . . ?
C300 C305 C304 120.0 . . ?
O1R C300 C301 125.3(14) . . ?
O1R C300 C305 114.7(14) . . ?
C301 C300 C305 120.0 . . ?
C300 C301 C302 120.0 . . ?
C301 C302 C303 120.0 . . ?
C308 C307 C303 110(2) . . ?
C71 N16 C49 121.3(8) . . ?
C71 N16 C110 113.1(10) . . ?
C49 N16 C110 122.6(10) . . ?
C35 N4 C110 114.3(11) . . ?
C35 N4 C6A 124.2(8) . . ?
C110 N4 C6A 121.2(12) . . ?
C63 N20 C53 123.8(8) . . ?
C63 N20 C106 111.7(10) . . ?
C53 N20 C106 124.5(9) . . ?
C47 N18 C82 123.0(7) . . ?
C47 N18 C108 111.7(7) . . ?
C82 N18 C108 124.4(8) . . ?
C61 N14 C8A 124.0(12) . . ?
C61 N14 C100 125.7(11) . . ?
C8A N14 C100 109.3(15) . . ?
C65 N1A C103 112.9(8) . . ?
C65 N1A C1A 122.8(8) . . ?
C103 N1A C1A 123.6(8) . . ?
C48 N2A C1A 124.9(8) . . ?
C48 N2A C104 113.2(9) . . ?
C1A N2A C104 120.8(10) . . ?
C55 N2 C100 112.6(10) . . ?
C55 N2 C2A 123.1(7) . . ?
C100 N2 C2A 122.1(9) . . ?
C71 N15 C61 122.0(8) . . ?
C71 N15 C5A 112.5(11) . . ?
C61 N15 C5A 123.3(9) . . ?
C43 N7 C107 112.5(9) . . ?
C43 N7 C70 122.0(8) . . ?
C107 N7 C70 124.2(10) . . ?
C35 N3 C2A 124.0(9) . . ?
C35 N3 C5A 108.4(11) . . ?
C2A N3 C5A 124.0(9) . . ?
N1A C1A N2A 115.2(6) . . ?
N1 C101 N13 114.4(8) . . ?
N1 C101 C100 103.4(9) . . ?
N13 C101 C100 102.9(11) . . ?
C48 N27 C53 123.1(8) . . ?
C48 N27 C105 109.7(10) . . ?
C53 N27 C105 119.8(7) . . ?
C67 N11 C103 113.1(7) . . ?
C67 N11 C76 122.6(6) . . ?
C103 N11 C76 123.8(7) . . ?
C67 N12 C102 113.2(7) . . ?
C67 N12 C80 122.2(6) . . ?
C102 N12 C80 124.6(7) . . ?
C55 N1 C101 112.7(11) . . ?
C55 N1 C80 121.8(8) . . ?
C101 N1 C80 123.5(10) . . ?
C8A N13 C59 121.8(10) . . ?
C8A N13 C101 113.6(13) . . ?
C59 N13 C101 124.5(15) . . ?
N3 C2A N2 113.4(7) . . ?
C57 N10 C76 123.0(7) . . ?
C57 N10 C104 111.6(9) . . ?
C76 N10 C104 122.9(8) . . ?
O7 C35 N4 128.0(12) . . ?
O7 C35 N3 123.2(13) . . ?
N4 C35 N3 108.8(8) . . ?
C43 N8 C106 111.4(10) . . ?
C43 N8 C7A 121.1(8) . . ?
C106 N8 C7A 122.8(8) . . ?
C47 N17 C49 122.5(6) . . ?
C47 N17 C109 113.4(7) . . ?
C49 N17 C109 124.1(7) . . ?
C63 N19 C82 122.7(8) . . ?
C63 N19 C107 111.9(10) . . ?
C82 N19 C107 125.2(10) . . ?
N2 C100 N14 114.4(10) . . ?
N2 C100 C101 101.7(9) . . ?
N14 C100 C101 104.4(9) . . ?
O3 C43 N7 129.0(10) . . ?
O3 C43 N8 122.7(11) . . ?
N7 C43 N8 108.3(8) . . ?
N10 C104 N2A 113.8(6) . . ?
N10 C104 C105 103.9(8) . . ?
N2A C104 C105 102.1(9) . . ?
C60 N5 C109 113.7(9) . . ?
C60 N5 C6A 120.2(9) . . ?
C109 N5 C6A 125.4(9) . . ?
O1 C47 N17 125.7(7) . . ?
O1 C47 N18 125.3(7) . . ?
N17 C47 N18 108.9(6) . . ?
O4 C48 N2A 126.2(11) . . ?
O4 C48 N27 124.0(12) . . ?
N2A C48 N27 109.8(8) . . ?
N16 C49 N17 114.8(9) . . ?
C57 N9 C7A 124.4(7) . . ?
C57 N9 C105 112.9(9) . . ?
C7A N9 C105 122.7(8) . . ?
C60 N6 C70 122.6(8) . . ?
C60 N6 C108 113.0(8) . . ?
C70 N6 C108 123.6(9) . . ?
N20 C53 N27 113.5(7) . . ?
O6 C55 N1 127.1(12) . . ?
O6 C55 N2 124.0(11) . . ?
N1 C55 N2 108.9(8) . . ?
N8 C106 N20 113.9(9) . . ?
N8 C106 C107 103.3(7) . . ?
N20 C106 C107 103.2(8) . . ?
O1A C57 N10 125.1(10) . . ?
O1A C57 N9 126.0(10) . . ?
N10 C57 N9 108.9(7) . . ?
C65 N58 C102 113.0(9) . . ?
C65 N58 C59 122.4(10) . . ?
C102 N58 C59 124.3(10) . . ?
N13 C59 N58 114.7(10) . . ?
O13 C60 N6 126.2(9) . . ?
O13 C60 N5 126.7(9) . . ?
N6 C60 N5 107.1(9) . . ?
N14 C61 N15 112.1(10) . . ?
N1A C103 N11 115.6(9) . . ?
N1A C103 C102 102.6(8) . . ?
N11 C103 C102 102.2(6) . . ?
O2A C63 N19 126.6(11) . . ?
O2A C63 N20 124.5(11) . . ?
N19 C63 N20 108.7(8) . . ?
O17 C65 N1A 125.0(9) . . ?
O17 C65 N58 125.9(9) . . ?
N1A C65 N58 109.1(10) . . ?
O2 C67 N12 126.8(7) . . ?
O2 C67 N11 124.4(8) . . ?
N12 C67 N11 108.7(6) . . ?
N6 C108 N18 115.0(9) . . ?
N6 C108 C109 101.6(8) . . ?
N18 C108 C109 103.6(6) . . ?
N6 C70 N7 112.8(7) . . ?
O8 C71 N15 127.8(11) . . ?
O8 C71 N16 125.0(11) . . ?
N15 C71 N16 107.2(8) . . ?
N58 C102 N12 116.6(11) . . ?
N58 C102 C103 102.4(8) . . ?
N12 C102 C103 102.7(7) . . ?
N9 C105 N27 114.2(9) . . ?
N9 C105 C104 102.4(7) . . ?
N27 C105 C104 104.6(7) . . ?
N10 C76 N11 112.9(8) . . ?
N5 C109 N17 118.2(9) . . ?
N5 C109 C108 104.2(8) . . ?
N17 C109 C108 102.1(6) . . ?
N12 C80 N1 113.7(9) . . ?
N7 C107 N19 114.6(7) . . ?
N7 C107 C106 104.1(9) . . ?
N19 C107 C106 104.5(9) . . ?
N19 C82 N18 115.3(9) . . ?
N16 C110 N4 115.1(7) . . ?
N16 C110 C5A 103.0(9) . . ?
N4 C110 C5A 102.4(11) . . ?
N5 C6A N4 114.7(7) . . ?
N9 C7A N8 114.3(7) . . ?
N15 C5A N3 112.7(11) . . ?
N15 C5A C110 104.0(9) . . ?
N3 C5A C110 105.3(9) . . ?
O3A C8A N13 128.8(15) . . ?
O3A C8A N14 121.4(19) . . ?
N13 C8A N14 109.8(11) . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q6_dopamsn
_database_code_depnum_ccdc_archive 'CCDC 1954458'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'cucurbit[6]uril/dopamine complex'
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

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'

_cell_length_a                   50.711(2)
_cell_length_b                   50.711(2)
_cell_length_c                   12.5325(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     27911(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    6616
_cell_measurement_theta_min      3.016
_cell_measurement_theta_max      71.852

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             13608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.489
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58885
_exptl_absorpt_correction_T_max  1.0000
_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.
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3
_diffrn_reflns_number            33038
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.634
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11712
_reflns_number_gt                8674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 The dopamine guest molecule was modelled as disordered over two positions
 using PART instructions (site occupancy factors were refined to 0.71 and
 0.29). The 'soft' similarity restraints (SIMU and DELU) on the displacement
 parameters were applied. Many water molecules and chloride anion were found
 to be disordered. The site occupancy factors of some water molecules were fixed
 for reasonable displacement parameters. The hydrogen atoms of water
 molecules were not placed during refinement. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1992P)²+18.6288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11712
_refine_ls_number_parameters     1096
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.3057
_refine_ls_wR_factor_gt          0.2792
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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) . ?

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
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) . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q6_dopam_drysn
_database_code_depnum_ccdc_archive 'CCDC 1954459'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
;
'cucurbit[6]uril/dopamine complex - dried in air'
;
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C36 H36 N24 O12).(C8 H12 N O2)+.(Cl)-.7.333(H2 O)'
_chemical_formula_sum            'C44 H62.67 Cl N25 O21.33'
_chemical_formula_weight         1318.64

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

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'

_cell_length_a                   48.442(2)
_cell_length_b                   48.442(2)
_cell_length_c                   12.4117(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25223(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    8414
_cell_measurement_theta_min      3.157
_cell_measurement_theta_max      71.475

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             12408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.502
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7329
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3
_diffrn_reflns_number            59616
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.818
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10226
_reflns_number_gt                7424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 The dopamine guest molecule was modelled as disordered over two positions
 using PART instructions (site occupancy factors were refined to 0.55 and
 0.45). The 'soft' similarity restraints (SIMU and DELU) on the displacement
 parameters were applied. Many water molecules and chloride anion were found
 to be disordered. The site occupancy factors of some water molecules and chloride anion were fixed
 for reasonable displacement parameters. The hydrogen atoms of water
 molecules were not placed during refinement. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1845P)²+64.1179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10226
_refine_ls_number_parameters     964
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1165
_refine_ls_wR_factor_ref         0.3422
_refine_ls_wR_factor_gt          0.3189
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.7384(3) 0.2057(3) 0.5884(11) 0.102(3) Uani 0.5 1 d . . P A 1
O1WA O 0.7504(5) 0.2208(5) 0.6686(18) 0.115(6) Uani 0.25 1 d . . P B 2
O1WB O 0.7347(5) 0.1862(7) 0.5750(18) 0.088(7) Uani 0.2 1 d . . P C 3
O2W O 0.69324(12) 0.16830(13) 0.7542(4) 0.1051(14) Uani 1 1 d . . . . .
O3W O 0.98958(11) 0.30360(14) 0.1106(5) 0.080(2) Uani 0.745(14) 1 d . . P D 1
O3WA O 0.9963(3) 0.2884(3) 0.1658(11) 0.071(6) Uani 0.255(14) 1 d . . P D 2
O4W O 0.65640(11) 0.10310(12) 0.1030(4) 0.1044(13) Uani 1 1 d . . . . .
O6W O 0.6667 0.3333 0.7248(14) 0.174(5) Uani 1 3 d S T P . .
Cl1 Cl 0.6947(2) 0.2844(2) 0.2092(8) 0.155(3) Uiso 0.333 1 d . . P E 1
O5W O 0.72932(17) 0.36523(17) 0.6742(7) 0.0493(17) Uani 0.333 1 d . . P F 1
Cl1A Cl 0.7056(3) 0.2740(3) 0.1437(12) 0.187(4) Uiso 0.3 1 d . . P G 2
Cl1C Cl 0.68583(17) 0.29762(18) 0.2595(6) 0.1366(19) Uiso 0.367 1 d . . P H 3
O4WA O 0.7003(6) 0.3268(7) 0.315(2) 0.175(8) Uiso 0.333 1 d . . P H 3
O9W O 1.0295(3) 0.3640(3) 0.0364(13) 0.184(6) Uiso 0.650(13) 1 d . . P I 1
O8W O 0.76638(19) 0.04249(19) 0.6039(10) 0.145(5) Uani 0.650(13) 1 d . . P I 1
O10W O 1.0374(6) 0.3946(6) -0.038(2) 0.178(10) Uiso 0.350(13) 1 d . . P I 2
O9WA O 1.0152(6) 0.3582(6) 0.156(2) 0.189(11) Uiso 0.350(13) 1 d . . P I 2
N1X N 0.8128(4) 0.2292(6) 0.5939(12) 0.084(5) Uani 0.449(17) 1 d D U P J 1
H1X1 H 0.8116 0.2139 0.6394 0.126 Uiso 0.449(17) 1 calc R U P J 1
H1X2 H 0.7939 0.2217 0.5584 0.126 Uiso 0.449(17) 1 calc R U P J 1
H1XC H 0.8169 0.2469 0.6325 0.126 Uiso 0.449(17) 1 calc R U P J 1
C1X C 0.8392(5) 0.2378(8) 0.5135(10) 0.140(9) Uani 0.449(17) 1 d D U P J 1
H1X3 H 0.8566 0.2597 0.5297 0.168 Uiso 0.449(17) 1 calc R U P J 1
H1X4 H 0.8479 0.2234 0.5254 0.168 Uiso 0.449(17) 1 calc R U P J 1
C2X C 0.8322(4) 0.2366(6) 0.4115(9) 0.107(6) Uani 0.449(17) 1 d D U P J 1
H2X3 H 0.8267 0.2534 0.3982 0.128 Uiso 0.449(17) 1 calc R U P J 1
H2X4 H 0.8126 0.2159 0.3988 0.128 Uiso 0.449(17) 1 calc R U P J 1
C3X C 0.8561(4) 0.2401(6) 0.3266(12) 0.080(5) Uani 0.449(17) 1 d D U P J 1
C4X C 0.8462(5) 0.2186(7) 0.2420(19) 0.076(5) Uani 0.449(17) 1 d D U P J 1
H4X H 0.8245 0.2023 0.2363 0.091 Uiso 0.449(17) 1 calc R U P J 1
C5X C 0.8677(5) 0.2210(5) 0.1677(18) 0.068(5) Uani 0.449(17) 1 d D U P J 1
C6X C 0.8977(6) 0.2470(9) 0.162(2) 0.083(8) Uani 0.449(17) 1 d D U P J 1
C7X C 0.9083(5) 0.2687(6) 0.2454(18) 0.071(5) Uani 0.449(17) 1 d D U P J 1
H7X H 0.9295 0.2862 0.2453 0.085 Uiso 0.449(17) 1 calc R U P J 1
C8X C 0.8874(5) 0.2647(7) 0.3310(18) 0.068(5) Uani 0.449(17) 1 d D U P J 1
H8X H 0.8948 0.2788 0.3910 0.082 Uiso 0.449(17) 1 calc R U P J 1
O1X O 0.9154(6) 0.2509(6) 0.0708(13) 0.121(7) Uani 0.449(17) 1 d D U P J 1
H1X H 0.9336 0.2671 0.0779 0.181 Uiso 0.449(17) 1 calc R U P J 1
O2X O 0.8536(6) 0.1993(7) 0.0805(18) 0.116(7) Uani 0.449(17) 1 d D U P J 1
H2X H 0.8678 0.2014 0.0372 0.175 Uiso 0.449(17) 1 calc R U P J 1
N1XA N 0.8022(3) 0.2191(5) 0.5829(10) 0.092(5) Uani 0.551(17) 1 d D U P J 2
H1X5 H 0.7809 0.2060 0.5745 0.138 Uiso 0.551(17) 1 calc R U P J 2
H1X6 H 0.8063 0.2390 0.6005 0.138 Uiso 0.551(17) 1 calc R U P J 2
H1X7 H 0.8095 0.2115 0.6363 0.138 Uiso 0.551(17) 1 calc R U P J 2
C1XA C 0.8189(4) 0.2205(4) 0.4797(10) 0.148(9) Uani 0.551(17) 1 d D U P J 2
H1XA H 0.8201 0.2007 0.4754 0.177 Uiso 0.551(17) 1 calc R U P J 2
H1XB H 0.8050 0.2197 0.4201 0.177 Uiso 0.551(17) 1 calc R U P J 2
C2XA C 0.8474(3) 0.2441(3) 0.4597(14) 0.101(5) Uani 0.551(17) 1 d D U P J 2
H2X1 H 0.8614 0.2445 0.5182 0.121 Uiso 0.551(17) 1 calc R U P J 2
H2X2 H 0.8463 0.2639 0.4668 0.121 Uiso 0.551(17) 1 calc R U P J 2
C3XA C 0.8643(3) 0.2465(3) 0.3536(10) 0.062(3) Uani 0.551(17) 1 d D U P J 2
C4XA C 0.8526(3) 0.2247(5) 0.2690(14) 0.065(3) Uani 0.551(17) 1 d D U P J 2
H4XA H 0.8314 0.2073 0.2711 0.078 Uiso 0.551(17) 1 calc R U P J 2
C5XA C 0.8718(4) 0.2285(6) 0.1831(17) 0.081(6) Uani 0.551(17) 1 d D U P J 2
C6XA C 0.9041(4) 0.2502(7) 0.1847(19) 0.074(4) Uani 0.551(17) 1 d D U P J 2
C7XA C 0.9163(4) 0.2720(5) 0.2677(13) 0.066(4) Uani 0.551(17) 1 d D U P J 2
H7XA H 0.9383 0.2876 0.2692 0.080 Uiso 0.551(17) 1 calc R U P J 2
C8XA C 0.8960(3) 0.2710(6) 0.3499(15) 0.063(4) Uani 0.551(17) 1 d D U P J 2
H8XA H 0.9039 0.2871 0.4036 0.076 Uiso 0.551(17) 1 calc R U P J 2
O1XA O 0.9229(3) 0.2481(4) 0.1053(10) 0.100(5) Uani 0.551(17) 1 d D U P J 2
H1XH H 0.9420 0.2621 0.1155 0.149 Uiso 0.551(17) 1 calc R U P J 2
O2XA O 0.8594(4) 0.2038(4) 0.1059(12) 0.092(4) Uani 0.551(17) 1 d D U P J 2
H2XA H 0.8740 0.2062 0.0640 0.139 Uiso 0.551(17) 1 calc R U P J 2
O5 O 0.64117(8) 0.16500(9) 0.5099(2) 0.0743(9) Uani 1 1 d . . . . .
O11 O 0.76997(7) 0.21351(9) 0.2713(2) 0.0721(9) Uani 1 1 d . . . . .
O10 O 0.80050(8) 0.28097(8) 0.4490(2) 0.0697(9) Uani 1 1 d . . . . .
O2 O 0.70960(8) 0.17587(9) 0.9944(3) 0.0707(8) Uani 1 1 d . . . . .
O12 O 0.77316(9) 0.14795(9) 0.3712(3) 0.0767(9) Uani 1 1 d . . . . .
O3 O 0.70610(9) 0.24256(9) 0.9135(3) 0.0790(10) Uani 1 1 d . . . . .
N10 N 0.66798(9) 0.15454(10) 0.3773(3) 0.0674(10) Uani 1 1 d . . . . .
N22 N 0.71747(9) 0.17346(11) 0.2746(3) 0.0684(10) Uani 1 1 d . . . . .
N4 N 0.76188(9) 0.21588(12) 1.0078(3) 0.0727(11) Uani 1 1 d . . . . .
N21 N 0.72861(9) 0.22277(11) 0.3086(3) 0.0692(11) Uani 1 1 d . . . . .
N5 N 0.75954(10) 0.26269(11) 0.9509(3) 0.0783(13) Uani 1 1 d . . . . .
N9 N 0.67675(10) 0.20398(11) 0.3933(3) 0.0756(11) Uani 1 1 d . . . . .
O4 O 0.67189(10) 0.23840(11) 0.6632(3) 0.0941(13) Uani 1 1 d . . . . .
N6 N 0.74662(13) 0.28479(10) 0.8196(3) 0.0807(13) Uani 1 1 d . . . . .
O7 O 0.80130(10) 0.16224(15) 0.6262(3) 0.1060(16) Uani 1 1 d . . . . .
N20 N 0.75028(10) 0.27160(11) 0.4119(3) 0.0702(10) Uani 1 1 d . . . . .
C31 C 0.77732(11) 0.28288(10) 0.4711(3) 0.0614(11) Uani 1 1 d . . . . .
N23 N 0.71910(10) 0.12783(10) 0.3457(3) 0.0725(11) Uani 1 1 d . . . . .
C22 C 0.68660(10) 0.17072(13) 0.2813(3) 0.0677(13) Uani 1 1 d . . . . .
H22 H 0.6740 0.1613 0.2140 0.081 Uiso 1 1 calc R U . . .
C3 C 0.73797(12) 0.18481(14) 0.9972(3) 0.0688(13) Uani 1 1 d . . . . .
C32 C 0.74723(12) 0.25705(14) 0.3072(3) 0.0734(13) Uani 1 1 d . . . . .
H32A H 0.7372 0.2653 0.2567 0.088 Uiso 1 1 calc R U . . .
H32B H 0.7688 0.2635 0.2795 0.088 Uiso 1 1 calc R U . . .
C9 C 0.66012(11) 0.17349(13) 0.4348(3) 0.0649(11) Uani 1 1 d . . . . .
C33 C 0.74190(10) 0.20433(13) 0.2846(3) 0.0652(12) Uani 1 1 d . . . . .
O9 O 0.83221(10) 0.28381(14) 0.6964(3) 0.1156(17) Uani 1 1 d . . . . .
C5 C 0.73439(13) 0.26130(12) 0.8957(3) 0.0686(12) Uani 1 1 d . . . . .
N18 N 0.79808(15) 0.30139(11) 0.7351(3) 0.0955(18) Uani 1 1 d . . . . .
N19 N 0.77409(11) 0.29796(10) 0.5600(3) 0.0761(12) Uani 1 1 d . . . . .
C21 C 0.69429(11) 0.20553(14) 0.2973(3) 0.0701(13) Uani 1 1 d . . . . .
H21 H 0.6873 0.2133 0.2340 0.084 Uiso 1 1 calc R U . . .
N3 N 0.75131(13) 0.16581(15) 0.9921(3) 0.0883(15) Uani 1 1 d . . . . .
N11 N 0.66778(12) 0.10730(11) 0.4351(3) 0.0809(13) Uani 1 1 d . . . . .
N7 N 0.72277(13) 0.28177(12) 0.6456(3) 0.0803(13) Uani 1 1 d . . . . .
C4 C 0.75575(11) 0.24122(13) 1.0369(3) 0.0726(14) Uani 1 1 d . . . . .
H4A H 0.7337 0.2316 1.0647 0.087 Uiso 1 1 calc R U . . .
H4B H 0.7703 0.2537 1.0963 0.087 Uiso 1 1 calc R U . . .
O8 O 0.83956(11) 0.22720(19) 0.7922(3) 0.139(2) Uani 1 1 d . . . . .
N8 N 0.69941(12) 0.25203(12) 0.5023(4) 0.0824(13) Uani 1 1 d . . . . .
C34 C 0.72230(12) 0.14703(14) 0.2518(3) 0.0730(13) Uani 1 1 d . . . . .
H34A H 0.7439 0.1553 0.2210 0.088 Uiso 1 1 calc R U . . .
H34B H 0.7067 0.1333 0.1967 0.088 Uiso 1 1 calc R U . . .
C30 C 0.80028(15) 0.31686(12) 0.6319(4) 0.094(2) Uani 1 1 d . . . . .
H30A H 0.8011 0.3374 0.6454 0.113 Uiso 1 1 calc R U . . .
H30B H 0.8205 0.3216 0.5961 0.113 Uiso 1 1 calc R U . . .
N16 N 0.81601(14) 0.2370(2) 0.9389(4) 0.121(3) Uani 1 1 d . . . . .
N14 N 0.78183(17) 0.1392(2) 0.7936(4) 0.123(3) Uani 1 1 d . . . . .
N24 N 0.73449(14) 0.10594(13) 0.4703(4) 0.0885(14) Uani 1 1 d . . . . .
C35 C 0.74506(14) 0.12934(13) 0.3937(4) 0.0734(13) Uani 1 1 d . . . . .
N15 N 0.80218(16) 0.1863(2) 0.9006(3) 0.120(3) Uani 1 1 d . . . . .
C29 C 0.81551(16) 0.28753(18) 0.7593(5) 0.096(2) Uani 1 1 d . . . . .
C17 C 0.78980(14) 0.28900(14) 0.9183(4) 0.097(2) Uani 1 1 d . . . . .
H17 H 0.8007 0.3042 0.9791 0.116 Uiso 1 1 calc R U . . .
N1 N 0.70565(19) 0.08752(16) 0.7374(5) 0.111(2) Uani 1 1 d . . . . .
C16 C 0.79274(14) 0.2177(2) 1.0211(3) 0.104(3) Uani 1 1 d . . . . .
H16 H 0.8014 0.2249 1.0953 0.125 Uiso 1 1 calc R U . . .
C10 C 0.65009(12) 0.12038(13) 0.3858(4) 0.0756(14) Uani 1 1 d . . . . .
H10A H 0.6306 0.1141 0.4286 0.091 Uiso 1 1 calc R U . . .
H10B H 0.6434 0.1112 0.3128 0.091 Uiso 1 1 calc R U . . .
C15 C 0.78527(18) 0.1833(3) 0.9997(4) 0.115(3) Uani 1 1 d . . . . .
H15 H 0.7931 0.1751 1.0596 0.138 Uiso 1 1 calc R U . . .
N12 N 0.68336(17) 0.08591(14) 0.5622(4) 0.108(2) Uani 1 1 d . . . . .
C7 C 0.69588(16) 0.25573(16) 0.6103(5) 0.0846(17) Uani 1 1 d . . . . .
C19 C 0.74474(16) 0.29870(13) 0.5598(4) 0.0833(17) Uani 1 1 d . . . . .
H19 H 0.7489 0.3210 0.5541 0.100 Uiso 1 1 calc R U . . .
N2 N 0.7301(2) 0.11831(16) 0.8780(5) 0.108(2) Uani 1 1 d . . . . .
O1 O 0.67806(13) 0.10392(11) 0.8447(4) 0.1172(18) Uani 1 1 d . . . . .
C18 C 0.78120(16) 0.30470(12) 0.8270(4) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.7881 0.3275 0.8427 0.115 Uiso 1 1 calc R U . . .
C20 C 0.72766(14) 0.27923(14) 0.4584(4) 0.0788(14) Uani 1 1 d . . . . .
H20 H 0.7221 0.2917 0.4074 0.095 Uiso 1 1 calc R U . . .
C8 C 0.67307(14) 0.22976(16) 0.4351(5) 0.0903(18) Uani 1 1 d . . . . .
H8A H 0.6532 0.2207 0.4778 0.108 Uiso 1 1 calc R U . . .
H8B H 0.6708 0.2416 0.3739 0.108 Uiso 1 1 calc R U . . .
N13 N 0.7577(2) 0.1118(2) 0.6475(4) 0.108(2) Uani 1 1 d . . . . .
C11 C 0.6648(2) 0.09844(17) 0.5412(5) 0.106(2) Uani 1 1 d . . . . .
C27 C 0.82073(18) 0.2171(3) 0.8699(4) 0.130(4) Uani 1 1 d . . . . .
N17 N 0.81068(12) 0.27994(13) 0.8660(4) 0.0995(18) Uani 1 1 d . . . . .
C23 C 0.68968(14) 0.10024(13) 0.3779(4) 0.0824(16) Uani 1 1 d . . . . .
H23 H 0.6791 0.0853 0.3164 0.099 Uiso 1 1 calc R U . . .
O6 O 0.64746(18) 0.10144(16) 0.6060(4) 0.147(3) Uani 1 1 d . . . . .
C2 C 0.7327(2) 0.1317(2) 0.9862(5) 0.113(3) Uani 1 1 d . . . . .
H2A H 0.7109 0.1249 1.0130 0.135 Uiso 1 1 calc R U . . .
H2B H 0.7422 0.1226 1.0351 0.135 Uiso 1 1 calc R U . . .
C28 C 0.83036(15) 0.2712(3) 0.9240(6) 0.155(5) Uani 1 1 d . . . . .
H28A H 0.8352 0.2816 0.9955 0.187 Uiso 1 1 calc R U . . .
H28B H 0.8508 0.2792 0.8849 0.187 Uiso 1 1 calc R U . . .
C1 C 0.7018(3) 0.10333(19) 0.8227(7) 0.110(3) Uani 1 1 d . . . . .
C6 C 0.7267(2) 0.29287(16) 0.7562(5) 0.101(2) Uani 1 1 d . . . . .
H6A H 0.7362 0.3163 0.7561 0.121 Uiso 1 1 calc R U . . .
H6B H 0.7055 0.2835 0.7906 0.121 Uiso 1 1 calc R U . . .
C25 C 0.7822(2) 0.1400(3) 0.6831(5) 0.109(3) Uani 1 1 d . . . . .
C24 C 0.70029(18) 0.08510(15) 0.4666(5) 0.094(2) Uani 1 1 d . . . . .
H24 H 0.6945 0.0628 0.4476 0.113 Uiso 1 1 calc R U . . .
C13 C 0.7371(2) 0.0911(2) 0.7341(5) 0.120(3) Uani 1 1 d . . . . .
H13 H 0.7363 0.0700 0.7354 0.144 Uiso 1 1 calc R U . . .
C36 C 0.7556(2) 0.10080(19) 0.5359(5) 0.106(2) Uani 1 1 d . . . . .
H36A H 0.7771 0.1120 0.5033 0.127 Uiso 1 1 calc R U . . .
H36B H 0.7483 0.0777 0.5366 0.127 Uiso 1 1 calc R U . . .
C14 C 0.7547(2) 0.1119(2) 0.8354(5) 0.126(3) Uani 1 1 d . . . . .
H14 H 0.7606 0.1002 0.8883 0.152 Uiso 1 1 calc R U . . .
C26 C 0.8081(2) 0.1627(3) 0.8591(5) 0.134(4) Uani 1 1 d . . . . .
H26A H 0.8119 0.1517 0.9196 0.161 Uiso 1 1 calc R U . . .
H26B H 0.8277 0.1730 0.8147 0.161 Uiso 1 1 calc R U . . .
C12 C 0.6808(3) 0.0690(2) 0.6599(6) 0.123(3) Uani 1 1 d . . . . .
H12A H 0.6817 0.0495 0.6421 0.148 Uiso 1 1 calc R U . . .
H12B H 0.6599 0.0623 0.6934 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1C O4WA 1.40(3) . ?
Cl1C O4WA 1.62(3) 17 ?
O4WA Cl1C 1.62(3) 18_545 ?
N1X C1X 1.510(15) . ?
C1X C2X 1.305(13) . ?
C2X C3X 1.509(14) . ?
C3X C4X 1.385(17) . ?
C3X C8X 1.386(17) . ?
C4X C5X 1.351(15) . ?
C5X C6X 1.370(16) . ?
C5X O2X 1.425(15) . ?
C6X O1X 1.375(14) . ?
C6X C7X 1.379(15) . ?
C7X C8X 1.412(14) . ?
N1XA C1XA 1.498(13) . ?
C1XA C2XA 1.301(13) . ?
C2XA C3XA 1.526(13) . ?
C3XA C4XA 1.390(14) . ?
C3XA C8XA 1.397(14) . ?
C4XA C5XA 1.365(13) . ?
C5XA C6XA 1.383(15) . ?
C5XA O2XA 1.411(14) . ?
C6XA O1XA 1.378(12) . ?
C6XA C7XA 1.379(13) . ?
C7XA C8XA 1.401(12) . ?
O5 C9 1.226(5) . ?
O11 C33 1.212(5) . ?
O10 C31 1.204(6) . ?
O2 C3 1.218(6) . ?
O12 C35 1.231(6) . ?
O3 C5 1.228(6) . ?
N10 C9 1.359(6) . ?
N10 C10 1.437(7) . ?
N10 C22 1.463(5) . ?
N22 C33 1.372(6) . ?
N22 C22 1.436(6) . ?
N22 C34 1.440(7) . ?
N4 C3 1.372(7) . ?
N4 C4 1.445(7) . ?
N4 C16 1.462(7) . ?
N21 C33 1.369(7) . ?
N21 C32 1.440(7) . ?
N21 C21 1.446(6) . ?
N5 C5 1.370(7) . ?
N5 C4 1.437(7) . ?
N5 C17 1.438(7) . ?
N9 C9 1.381(7) . ?
N9 C8 1.443(8) . ?
N9 C21 1.444(6) . ?
O4 C7 1.229(7) . ?
N6 C5 1.366(6) . ?
N6 C6 1.440(9) . ?
N6 C18 1.459(8) . ?
O7 C25 1.231(10) . ?
N20 C31 1.356(6) . ?
N20 C20 1.440(6) . ?
N20 C32 1.451(6) . ?
C31 N19 1.375(5) . ?
N23 C35 1.360(7) . ?
N23 C23 1.440(7) . ?
N23 C34 1.450(6) . ?
C22 C21 1.547(8) . ?
C3 N3 1.365(7) . ?
O9 C29 1.201(8) . ?
N18 C29 1.349(10) . ?
N18 C18 1.458(7) . ?
N18 C30 1.461(8) . ?
N19 C19 1.440(8) . ?
N19 C30 1.443(8) . ?
N3 C15 1.428(9) . ?
N3 C2 1.435(10) . ?
N11 C11 1.370(8) . ?
N11 C10 1.433(8) . ?
N11 C23 1.452(7) . ?
N7 C7 1.355(9) . ?
N7 C19 1.437(6) . ?
N7 C6 1.452(8) . ?
O8 C27 1.247(8) . ?
N8 C7 1.374(7) . ?
N8 C20 1.450(7) . ?
N8 C8 1.453(9) . ?
N16 C27 1.390(12) . ?
N16 C28 1.450(14) . ?
N16 C16 1.460(8) . ?
N14 C25 1.372(7) . ?
N14 C14 1.417(12) . ?
N14 C26 1.459(12) . ?
N24 C35 1.368(7) . ?
N24 C36 1.422(8) . ?
N24 C24 1.447(9) . ?
N15 C27 1.357(13) . ?
N15 C26 1.411(11) . ?
N15 C15 1.443(6) . ?
C29 N17 1.363(8) . ?
C17 N17 1.443(9) . ?
C17 C18 1.534(10) . ?
N1 C1 1.371(9) . ?
N1 C13 1.447(10) . ?
N1 C12 1.447(12) . ?
C16 C15 1.544(12) . ?
N12 C11 1.338(9) . ?
N12 C12 1.434(8) . ?
N12 C24 1.454(6) . ?
C19 C20 1.542(9) . ?
N2 C1 1.370(11) . ?
N2 C2 1.470(9) . ?
N2 C14 1.471(8) . ?
O1 C1 1.199(9) . ?
N13 C25 1.360(11) . ?
N13 C36 1.469(8) . ?
N13 C13 1.470(8) . ?
C11 O6 1.223(7) . ?
N17 C28 1.418(13) . ?
C23 C24 1.546(10) . ?
C13 C14 1.570(13) . ?

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
O4WA Cl1C O4WA 75.6(15) . 17 ?
Cl1C O4WA Cl1C 157(2) . 18_545 ?
C2X C1X N1X 117.5(13) . . ?
C1X C2X C3X 120.3(11) . . ?
C4X C3X C8X 119.6(12) . . ?
C4X C3X C2X 119.1(15) . . ?
C8X C3X C2X 121.2(16) . . ?
C5X C4X C3X 119.4(14) . . ?
C4X C5X C6X 122.2(15) . . ?
C4X C5X O2X 113.0(15) . . ?
C6X C5X O2X 122.5(15) . . ?
C5X C6X O1X 118.2(15) . . ?
C5X C6X C7X 118.8(12) . . ?
O1X C6X C7X 123.0(16) . . ?
C6X C7X C8X 119.5(14) . . ?
C3X C8X C7X 119.4(13) . . ?
C2XA C1XA N1XA 120.9(10) . . ?
C1XA C2XA C3XA 121.5(11) . . ?
C4XA C3XA C8XA 118.6(9) . . ?
C4XA C3XA C2XA 126.6(10) . . ?
C8XA C3XA C2XA 114.4(10) . . ?
C5XA C4XA C3XA 119.8(11) . . ?
C4XA C5XA C6XA 121.7(13) . . ?
C4XA C5XA O2XA 116.4(12) . . ?
C6XA C5XA O2XA 119.7(12) . . ?
O1XA C6XA C7XA 122.9(12) . . ?
O1XA C6XA C5XA 118.1(12) . . ?
C7XA C6XA C5XA 118.9(10) . . ?
C6XA C7XA C8XA 119.5(11) . . ?
C3XA C8XA C7XA 120.5(11) . . ?
C9 N10 C10 121.8(4) . . ?
C9 N10 C22 111.8(4) . . ?
C10 N10 C22 122.1(4) . . ?
C33 N22 C22 112.7(4) . . ?
C33 N22 C34 123.5(4) . . ?
C22 N22 C34 123.6(4) . . ?
C3 N4 C4 122.5(4) . . ?
C3 N4 C16 110.7(5) . . ?
C4 N4 C16 123.9(5) . . ?
C33 N21 C32 121.5(4) . . ?
C33 N21 C21 112.4(4) . . ?
C32 N21 C21 122.7(5) . . ?
C5 N5 C4 123.2(4) . . ?
C5 N5 C17 113.0(5) . . ?
C4 N5 C17 123.7(5) . . ?
C9 N9 C8 122.2(4) . . ?
C9 N9 C21 112.1(4) . . ?
C8 N9 C21 125.2(4) . . ?
C5 N6 C6 122.3(5) . . ?
C5 N6 C18 112.5(5) . . ?
C6 N6 C18 123.9(5) . . ?
C31 N20 C20 112.7(4) . . ?
C31 N20 C32 121.6(4) . . ?
C20 N20 C32 125.3(5) . . ?
O10 C31 N20 126.5(4) . . ?
O10 C31 N19 125.7(5) . . ?
N20 C31 N19 107.8(4) . . ?
C35 N23 C23 112.8(5) . . ?
C35 N23 C34 121.2(4) . . ?
C23 N23 C34 123.9(5) . . ?
N22 C22 N10 115.5(4) . . ?
N22 C22 C21 103.6(4) . . ?
N10 C22 C21 103.2(4) . . ?
O2 C3 N3 126.1(6) . . ?
O2 C3 N4 125.2(5) . . ?
N3 C3 N4 108.7(5) . . ?
N21 C32 N20 113.7(4) . . ?
O5 C9 N10 126.1(5) . . ?
O5 C9 N9 125.5(5) . . ?
N10 C9 N9 108.4(4) . . ?
O11 C33 N21 126.7(5) . . ?
O11 C33 N22 125.8(5) . . ?
N21 C33 N22 107.5(4) . . ?
O3 C5 N6 126.8(5) . . ?
O3 C5 N5 125.7(4) . . ?
N6 C5 N5 107.5(5) . . ?
C29 N18 C18 113.9(6) . . ?
C29 N18 C30 123.2(5) . . ?
C18 N18 C30 122.0(7) . . ?
C31 N19 C19 112.8(5) . . ?
C31 N19 C30 122.4(5) . . ?
C19 N19 C30 123.5(5) . . ?
N9 C21 N21 115.3(4) . . ?
N9 C21 C22 103.6(4) . . ?
N21 C21 C22 102.9(4) . . ?
C3 N3 C15 113.0(6) . . ?
C3 N3 C2 122.8(5) . . ?
C15 N3 C2 124.1(6) . . ?
C11 N11 C10 123.8(5) . . ?
C11 N11 C23 111.8(5) . . ?
C10 N11 C23 124.3(4) . . ?
C7 N7 C19 112.6(5) . . ?
C7 N7 C6 122.6(5) . . ?
C19 N7 C6 124.5(6) . . ?
N5 C4 N4 115.0(4) . . ?
C7 N8 C20 111.7(5) . . ?
C7 N8 C8 122.4(5) . . ?
C20 N8 C8 122.6(5) . . ?
N22 C34 N23 113.5(4) . . ?
N19 C30 N18 113.6(4) . . ?
C27 N16 C28 124.1(7) . . ?
C27 N16 C16 109.1(9) . . ?
C28 N16 C16 126.6(7) . . ?
C25 N14 C14 112.7(8) . . ?
C25 N14 C26 122.7(8) . . ?
C14 N14 C26 124.4(5) . . ?
C35 N24 C36 122.6(6) . . ?
C35 N24 C24 112.3(5) . . ?
C36 N24 C24 124.6(5) . . ?
O12 C35 N23 126.5(5) . . ?
O12 C35 N24 125.6(6) . . ?
N23 C35 N24 107.9(5) . . ?
C27 N15 C26 119.9(6) . . ?
C27 N15 C15 112.4(8) . . ?
C26 N15 C15 124.4(8) . . ?
O9 C29 N18 124.5(7) . . ?
O9 C29 N17 129.0(9) . . ?
N18 C29 N17 106.6(6) . . ?
N5 C17 N17 114.6(5) . . ?
N5 C17 C18 103.8(5) . . ?
N17 C17 C18 102.9(4) . . ?
C1 N1 C13 112.5(8) . . ?
C1 N1 C12 123.9(7) . . ?
C13 N1 C12 123.6(6) . . ?
N16 C16 N4 113.4(5) . . ?
N16 C16 C15 105.1(6) . . ?
N4 C16 C15 103.6(6) . . ?
N11 C10 N10 113.0(4) . . ?
N3 C15 N15 115.6(6) . . ?
N3 C15 C16 103.3(5) . . ?
N15 C15 C16 102.8(7) . . ?
C11 N12 C12 122.7(5) . . ?
C11 N12 C24 111.7(5) . . ?
C12 N12 C24 124.2(6) . . ?
O4 C7 N7 127.1(6) . . ?
O4 C7 N8 124.7(7) . . ?
N7 C7 N8 108.2(5) . . ?
N7 C19 N19 116.3(5) . . ?
N7 C19 C20 103.8(5) . . ?
N19 C19 C20 102.8(4) . . ?
C1 N2 C2 122.3(6) . . ?
C1 N2 C14 114.0(7) . . ?
C2 N2 C14 121.5(8) . . ?
N18 C18 N6 113.6(4) . . ?
N18 C18 C17 102.5(6) . . ?
N6 C18 C17 103.0(4) . . ?
N20 C20 N8 114.3(5) . . ?
N20 C20 C19 103.9(5) . . ?
N8 C20 C19 102.9(4) . . ?
N9 C8 N8 114.0(5) . . ?
C25 N13 C36 122.6(6) . . ?
C25 N13 C13 113.8(7) . . ?
C36 N13 C13 122.7(8) . . ?
O6 C11 N12 125.7(6) . . ?
O6 C11 N11 124.4(7) . . ?
N12 C11 N11 109.9(5) . . ?
O8 C27 N15 126.8(9) . . ?
O8 C27 N16 123.2(11) . . ?
N15 C27 N16 110.0(6) . . ?
C29 N17 C28 121.6(6) . . ?
C29 N17 C17 114.0(7) . . ?
C28 N17 C17 122.8(5) . . ?
N23 C23 N11 114.7(5) . . ?
N23 C23 C24 103.2(5) . . ?
N11 C23 C24 102.7(4) . . ?
N3 C2 N2 114.9(5) . . ?
N17 C28 N16 113.3(5) . . ?
O1 C1 N2 126.2(8) . . ?
O1 C1 N1 126.0(11) . . ?
N2 C1 N1 107.8(7) . . ?
N6 C6 N7 113.5(4) . . ?
O7 C25 N13 126.1(6) . . ?
O7 C25 N14 126.3(10) . . ?
N13 C25 N14 107.6(8) . . ?
N24 C24 N12 114.8(6) . . ?
N24 C24 C23 103.2(4) . . ?
N12 C24 C23 104.0(5) . . ?
N1 C13 N13 114.6(5) . . ?
N1 C13 C14 104.7(5) . . ?
N13 C13 C14 100.4(8) . . ?
N24 C36 N13 113.8(4) . . ?
N14 C14 N2 114.0(6) . . ?
N14 C14 C13 105.0(5) . . ?
N2 C14 C13 100.8(7) . . ?
N15 C26 N14 112.5(5) . . ?
N12 C12 N1 113.6(7) . . ?

_refine_diff_density_max         1.122
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-3

