#------------------------------------------------------------------------------
#$Date: 2022-09-02 01:32:14 +0300 (Fri, 02 Sep 2022) $
#$Revision: 277563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245410.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_7245410
loop_
_publ_author_name
'Yan, Bingjia'
'Horton, Peter'
'Weston, Simon C.'
'Wedge, Christopher J.'
'Russell, Andrea E.'
'Grossel, Martin C.'
_publ_section_title
;
 Architectural diversity in the solid-state behaviour of crown ether and
 [2.2.2]-cryptand complexes of K+TCNQ•-- salts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00773H
_journal_year                    2022
_chemical_formula_moiety         'C20 H24 K O6, 2(C12 H4 N4)'
_chemical_formula_sum            'C44 H32 K N8 O6'
_chemical_formula_weight         807.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.6200(10)
_cell_angle_beta                 93.222(2)
_cell_angle_gamma                101.779(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8459(3)
_cell_length_b                   14.5336(4)
_cell_length_c                   17.8334(4)
_cell_measurement_reflns_used    8496
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1970.77(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku Curved Fujifilm'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle quarter χ goniometer'
_diffrn_measurement_device_type
'Rigaku R-AXIS SPIDER IP equipped with a three-circle quarter χ goniometer'
_diffrn_measurement_method       'profile data from oscillation ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24504
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_size              '12mm x 0.4 mm long fine-focus'
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014)'
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+2.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6598
_reflns_number_total             8943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00773h2.cif
_cod_data_source_block           MCG4_dibenzo18c6
_cod_database_code               7245410
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C317(H317), C318(H318), C319(H319), C320(H320)
2.b Secondary CH2 refined with riding coordinates:
 C307(H30A,H30B), C308(H30C,H30D), C309(H30E,H30F), C310(H31A,H31B), C313(H31C,
 H31D), C314(H31E,H31F), C315(H31G,H31H), C316(H31I,H31J)
2.c Aromatic/amide H refined with riding coordinates:
 C302(H302), C303(H303), C304(H304), C305(H305), C102(H102), C103(H103),
 C105(H105), C106(H106), C202(H202), C203(H203), C205(H205), C206(H206)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O301 O 0.6941(3) 0.17732(15) 0.11015(12) 0.0300(5) Uani 1 1 d . . . . .
O302 O 0.6630(3) 0.13022(15) -0.03682(12) 0.0278(5) Uani 1 1 d . . . . .
O303 O 0.9069(3) 0.22917(15) -0.12500(12) 0.0309(5) Uani 1 1 d . . . . .
O304 O 1.1516(3) 0.38622(15) -0.05910(12) 0.0309(5) Uani 1 1 d . . . . .
O305 O 1.1741(3) 0.43502(15) 0.08634(12) 0.0302(5) Uani 1 1 d . . . . .
O306 O 0.9655(3) 0.32662(15) 0.17968(12) 0.0296(5) Uani 1 1 d . . . . .
C301 C 0.5257(4) 0.1447(2) 0.07741(18) 0.0277(7) Uani 1 1 d . . . . .
C302 C 0.3778(5) 0.1388(2) 0.1163(2) 0.0334(8) Uani 1 1 d . . . . .
H302 H 0.388495 0.155904 0.169687 0.040 Uiso 1 1 calc R U . . .
C303 C 0.2124(5) 0.1080(2) 0.0777(2) 0.0356(8) Uani 1 1 d . . . . .
H303 H 0.110724 0.103971 0.104780 0.043 Uiso 1 1 calc R U . . .
C304 C 0.1971(5) 0.0833(2) 0.0002(2) 0.0371(8) Uani 1 1 d . . . . .
H304 H 0.084558 0.062944 -0.026077 0.045 Uiso 1 1 calc R U . . .
C305 C 0.3447(4) 0.0881(2) -0.03950(19) 0.0324(7) Uani 1 1 d . . . . .
H305 H 0.332676 0.070003 -0.092764 0.039 Uiso 1 1 calc R U . . .
C306 C 0.5097(4) 0.1192(2) -0.00205(17) 0.0260(7) Uani 1 1 d . . . . .
C307 C 0.6454(4) 0.1152(2) -0.11861(17) 0.0317(7) Uani 1 1 d . . . . .
H30A H 0.578138 0.159307 -0.138139 0.038 Uiso 1 1 calc R U . . .
H30B H 0.581868 0.049489 -0.136739 0.038 Uiso 1 1 calc R U . . .
C308 C 0.8232(5) 0.1319(2) -0.14657(18) 0.0324(7) Uani 1 1 d . . . . .
H30C H 0.892794 0.090459 -0.124502 0.039 Uiso 1 1 calc R U . . .
H30D H 0.814258 0.116650 -0.202401 0.039 Uiso 1 1 calc R U . . .
C309 C 1.0756(4) 0.2503(2) -0.15238(19) 0.0323(7) Uani 1 1 d . . . . .
H30E H 1.068410 0.227283 -0.207160 0.027(8) Uiso 1 1 calc R . . . .
H30F H 1.155750 0.218151 -0.125524 0.039(10) Uiso 1 1 calc R . . . .
C310 C 1.1438(5) 0.3556(2) -0.13919(18) 0.0335(8) Uani 1 1 d . . . . .
H31A H 1.261640 0.371717 -0.157569 0.040 Uiso 1 1 calc R U . . .
H31B H 1.065476 0.387837 -0.167022 0.040 Uiso 1 1 calc R U . . .
C311 C 1.2440(4) 0.4765(2) -0.03400(19) 0.0287(7) Uani 1 1 d . . . . .
C312 C 1.2557(4) 0.5031(2) 0.04499(19) 0.0294(7) Uani 1 1 d . . . . .
C313 C 1.2011(4) 0.4551(2) 0.16782(18) 0.0322(7) Uani 1 1 d . . . . .
H31C H 1.130298 0.500636 0.186783 0.039 Uiso 1 1 calc R U . . .
H31D H 1.325647 0.483427 0.183283 0.039 Uiso 1 1 calc R U . . .
C314 C 1.1475(4) 0.3641(2) 0.20006(18) 0.0322(7) Uani 1 1 d . . . . .
H31E H 1.216461 0.318126 0.179993 0.034(9) Uiso 1 1 calc R . . . .
H31F H 1.169927 0.375282 0.255892 0.031(9) Uiso 1 1 calc R . . . .
C315 C 0.9019(5) 0.2438(2) 0.21454(18) 0.0328(8) Uani 1 1 d . . . . .
H31G H 0.919728 0.258955 0.270359 0.039 Uiso 1 1 calc R U . . .
H31H H 0.965990 0.193714 0.198657 0.039 Uiso 1 1 calc R U . . .
C316 C 0.7109(4) 0.2099(2) 0.19046(17) 0.0325(7) Uani 1 1 d . . . . .
H31I H 0.659605 0.157552 0.218672 0.039 Uiso 1 1 calc R U . . .
H31J H 0.648735 0.262216 0.200984 0.039 Uiso 1 1 calc R U . . .
C317 C 1.3265(4) 0.5392(2) -0.0801(2) 0.0335(8) Uani 1 1 d . . . . .
H317 H 1.331326 0.517626 -0.135054 0.040 Uiso 1 1 calc R U . . .
C318 C 1.4267(5) 0.6271(2) -0.0472(2) 0.0385(9) Uani 1 1 d . . . . .
H318 H 1.519105 0.660868 -0.076745 0.046 Uiso 1 1 calc R U . . .
C319 C 1.4367(5) 0.6531(2) 0.0297(2) 0.0369(8) Uani 1 1 d . . . . .
H319 H 1.536322 0.704628 0.053250 0.044 Uiso 1 1 calc R U . . .
C320 C 1.3480(4) 0.5921(2) 0.0764(2) 0.0348(8) Uani 1 1 d . . . . .
H320 H 1.368649 0.607805 0.132716 0.042 Uiso 1 1 calc R U . . .
N101 N 0.5847(4) 0.4615(2) 0.27401(17) 0.0427(8) Uani 1 1 d . . . . .
N102 N 1.0503(4) 0.4207(2) 0.39863(17) 0.0400(7) Uani 1 1 d . . . . .
N103 N 0.4716(4) 0.2637(2) 0.76160(16) 0.0397(7) Uani 1 1 d . . . . .
N104 N 0.0096(4) 0.3201(2) 0.64809(18) 0.0444(8) Uani 1 1 d . . . . .
C101 C 0.6216(4) 0.3881(2) 0.45619(17) 0.0260(7) Uani 1 1 d . . . . .
C102 C 0.7034(4) 0.3622(2) 0.52243(18) 0.0276(7) Uani 1 1 d . . . . .
H102 H 0.824903 0.362762 0.524856 0.033 Uiso 1 1 calc R U . . .
C103 C 0.6114(4) 0.3370(2) 0.58125(17) 0.0267(7) Uani 1 1 d . . . . .
H103 H 0.668382 0.318885 0.623862 0.032 Uiso 1 1 calc R U . . .
C104 C 0.4279(4) 0.3371(2) 0.58019(17) 0.0254(6) Uani 1 1 d . . . . .
C105 C 0.3462(4) 0.3635(2) 0.51463(17) 0.0255(7) Uani 1 1 d . . . . .
H105 H 0.225114 0.363879 0.512607 0.031 Uiso 1 1 calc R U . . .
C106 C 0.4384(4) 0.3880(2) 0.45535(18) 0.0264(7) Uani 1 1 d . . . . .
H106 H 0.380997 0.405367 0.412526 0.032 Uiso 1 1 calc R U . . .
C107 C 0.7189(4) 0.4151(2) 0.39569(18) 0.0281(7) Uani 1 1 d . . . . .
C108 C 0.3338(4) 0.3122(2) 0.64157(17) 0.0272(7) Uani 1 1 d . . . . .
C109 C 0.6423(4) 0.4403(2) 0.32869(19) 0.0298(7) Uani 1 1 d . . . . .
C110 C 0.9020(4) 0.4180(2) 0.39734(18) 0.0305(7) Uani 1 1 d . . . . .
C111 C 0.4127(4) 0.2857(2) 0.70767(18) 0.0293(7) Uani 1 1 d . . . . .
C112 C 0.1537(5) 0.3164(2) 0.64437(18) 0.0313(7) Uani 1 1 d . . . . .
N201 N 0.7774(4) 0.9968(2) 0.22600(17) 0.0435(8) Uani 1 1 d . . . . .
N202 N 1.2419(4) 0.9470(2) 0.34673(16) 0.0378(7) Uani 1 1 d . . . . .
N203 N 0.6774(4) 0.7903(2) 0.70490(17) 0.0447(8) Uani 1 1 d . . . . .
N204 N 0.1961(4) 0.8385(2) 0.59372(17) 0.0379(7) Uani 1 1 d . . . . .
C201 C 0.8129(4) 0.9133(2) 0.40332(17) 0.0251(6) Uani 1 1 d . . . . .
C202 C 0.8932(4) 0.8841(2) 0.46863(17) 0.0254(6) Uani 1 1 d . . . . .
H202 H 1.013926 0.882814 0.470732 0.030 Uiso 1 1 calc R U . . .
C203 C 0.7995(4) 0.8585(2) 0.52691(17) 0.0263(7) Uani 1 1 d . . . . .
H203 H 0.855369 0.838907 0.569077 0.032 Uiso 1 1 calc R U . . .
C204 C 0.6169(4) 0.8603(2) 0.52655(17) 0.0247(6) Uani 1 1 d . . . . .
C205 C 0.5360(4) 0.8884(2) 0.46130(17) 0.0257(7) Uani 1 1 d . . . . .
H205 H 0.415044 0.889185 0.459119 0.031 Uiso 1 1 calc R U . . .
C206 C 0.6301(4) 0.9137(2) 0.40262(17) 0.0260(7) Uani 1 1 d . . . . .
H206 H 0.573636 0.932214 0.360054 0.031 Uiso 1 1 calc R U . . .
C207 C 0.9110(4) 0.9425(2) 0.34460(17) 0.0268(7) Uani 1 1 d . . . . .
C208 C 0.5227(4) 0.8356(2) 0.58753(17) 0.0270(7) Uani 1 1 d . . . . .
C209 C 0.8361(4) 0.9730(2) 0.27918(19) 0.0309(7) Uani 1 1 d . . . . .
C210 C 1.0944(5) 0.9449(2) 0.34614(17) 0.0296(7) Uani 1 1 d . . . . .
C211 C 0.6070(4) 0.8102(2) 0.65311(18) 0.0314(7) Uani 1 1 d . . . . .
C212 C 0.3421(4) 0.8374(2) 0.59022(18) 0.0292(7) Uani 1 1 d . . . . .
K1 K 0.91334(10) 0.28964(5) 0.02503(4) 0.03365(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C301 O301 C316 116.0(2) . . ?
C301 O301 K1 114.50(17) . . ?
C316 O301 K1 115.14(18) . . ?
C306 O302 C307 115.9(2) . . ?
C306 O302 K1 114.01(17) . . ?
C307 O302 K1 114.18(17) . . ?
C308 O303 K1 114.32(17) . . ?
C309 O303 C308 111.5(2) . . ?
C309 O303 K1 112.11(18) . . ?
C310 O304 K1 118.76(18) . . ?
C311 O304 C310 116.6(2) . . ?
C311 O304 K1 121.98(18) . . ?
C312 O305 C313 117.3(2) . . ?
C312 O305 K1 122.63(18) . . ?
C313 O305 K1 118.40(17) . . ?
C314 O306 C315 111.9(2) . . ?
C314 O306 K1 108.63(17) . . ?
C315 O306 K1 111.33(17) . . ?
O301 C301 C306 115.7(3) . . ?
C302 C301 O301 124.6(3) . . ?
C302 C301 C306 119.8(3) . . ?
C301 C302 H302 119.8 . . ?
C301 C302 C303 120.4(3) . . ?
C303 C302 H302 119.8 . . ?
C302 C303 H303 120.1 . . ?
C304 C303 C302 119.7(3) . . ?
C304 C303 H303 120.1 . . ?
C303 C304 H304 119.8 . . ?
C303 C304 C305 120.5(3) . . ?
C305 C304 H304 119.8 . . ?
C304 C305 H305 119.8 . . ?
C304 C305 C306 120.4(3) . . ?
C306 C305 H305 119.8 . . ?
O302 C306 C301 116.1(3) . . ?
O302 C306 C305 124.7(3) . . ?
C305 C306 C301 119.2(3) . . ?
O302 C307 H30A 110.0 . . ?
O302 C307 H30B 110.0 . . ?
O302 C307 C308 108.7(3) . . ?
H30A C307 H30B 108.3 . . ?
C308 C307 H30A 110.0 . . ?
C308 C307 H30B 110.0 . . ?
O303 C308 C307 108.9(3) . . ?
O303 C308 H30C 109.9 . . ?
O303 C308 H30D 109.9 . . ?
C307 C308 H30C 109.9 . . ?
C307 C308 H30D 109.9 . . ?
H30C C308 H30D 108.3 . . ?
O303 C309 H30E 109.9 . . ?
O303 C309 H30F 109.9 . . ?
O303 C309 C310 108.9(3) . . ?
H30E C309 H30F 108.3 . . ?
C310 C309 H30E 109.9 . . ?
C310 C309 H30F 109.9 . . ?
O304 C310 C309 108.2(2) . . ?
O304 C310 H31A 110.1 . . ?
O304 C310 H31B 110.1 . . ?
C309 C310 H31A 110.1 . . ?
C309 C310 H31B 110.1 . . ?
H31A C310 H31B 108.4 . . ?
O304 C311 C312 115.4(3) . . ?
O304 C311 C317 124.7(3) . . ?
C317 C311 C312 119.9(3) . . ?
O305 C312 C311 115.7(3) . . ?
O305 C312 C320 124.2(3) . . ?
C320 C312 C311 120.1(3) . . ?
O305 C313 H31C 110.1 . . ?
O305 C313 H31D 110.1 . . ?
O305 C313 C314 108.2(3) . . ?
H31C C313 H31D 108.4 . . ?
C314 C313 H31C 110.1 . . ?
C314 C313 H31D 110.1 . . ?
O306 C314 C313 109.0(2) . . ?
O306 C314 H31E 109.9 . . ?
O306 C314 H31F 109.9 . . ?
C313 C314 H31E 109.9 . . ?
C313 C314 H31F 109.9 . . ?
H31E C314 H31F 108.3 . . ?
O306 C315 H31G 110.1 . . ?
O306 C315 H31H 110.1 . . ?
O306 C315 C316 108.2(2) . . ?
H31G C315 H31H 108.4 . . ?
C316 C315 H31G 110.1 . . ?
C316 C315 H31H 110.1 . . ?
O301 C316 C315 107.7(3) . . ?
O301 C316 H31I 110.2 . . ?
O301 C316 H31J 110.2 . . ?
C315 C316 H31I 110.2 . . ?
C315 C316 H31J 110.2 . . ?
H31I C316 H31J 108.5 . . ?
C311 C317 H317 119.9 . . ?
C311 C317 C318 119.4(3) . . ?
C311 C317 K1 93.2(2) . 2_765 ?
C318 C317 H317 119.9 . . ?
C318 C317 K1 64.99(19) . 2_765 ?
K1 C317 H317 119.9 2_765 . ?
C317 C318 H318 118.3 . . ?
C317 C318 K1 91.4(2) . 2_765 ?
C319 C318 C317 120.5(3) . . ?
C319 C318 H318 118.3 . . ?
C319 C318 K1 77.1(2) . 2_765 ?
K1 C318 H318 118.3 2_765 . ?
C318 C319 H319 118.2 . . ?
C318 C319 C320 120.6(3) . . ?
C318 C319 K1 77.8(2) . 2_765 ?
C320 C319 H319 118.2 . . ?
C320 C319 K1 91.4(2) . 2_765 ?
K1 C319 H319 118.2 2_765 . ?
C312 C320 C319 119.4(3) . . ?
C312 C320 H320 119.9 . . ?
C312 C320 K1 93.6(2) . 2_765 ?
C319 C320 H320 119.9 . . ?
C319 C320 K1 65.02(18) . 2_765 ?
K1 C320 H320 119.9 2_765 . ?
C106 C101 C102 117.6(3) . . ?
C107 C101 C102 120.9(3) . . ?
C107 C101 C106 121.5(3) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 C101 121.4(3) . . ?
C103 C102 H102 119.3 . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.8(3) . . ?
C104 C103 H103 119.6 . . ?
C105 C104 C103 118.0(3) . . ?
C108 C104 C103 120.6(3) . . ?
C108 C104 C105 121.5(3) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.2(3) . . ?
C106 C105 H105 119.4 . . ?
C101 C106 H106 119.5 . . ?
C105 C106 C101 121.1(3) . . ?
C105 C106 H106 119.5 . . ?
C101 C107 C109 122.6(3) . . ?
C101 C107 C110 121.7(3) . . ?
C109 C107 C110 115.7(3) . . ?
C104 C108 C111 122.4(3) . . ?
C104 C108 C112 122.2(3) . . ?
C111 C108 C112 115.3(3) . . ?
N101 C109 C107 178.2(4) . . ?
N102 C110 C107 179.8(4) . . ?
N103 C111 C108 178.1(4) . . ?
N104 C112 C108 178.7(4) . . ?
C206 C201 C202 117.4(3) . . ?
C207 C201 C202 120.8(3) . . ?
C207 C201 C206 121.7(3) . . ?
C201 C202 H202 119.5 . . ?
C203 C202 C201 121.0(3) . . ?
C203 C202 H202 119.5 . . ?
C202 C203 H203 119.3 . . ?
C202 C203 C204 121.4(3) . . ?
C204 C203 H203 119.3 . . ?
C205 C204 C203 117.8(3) . . ?
C208 C204 C203 120.9(3) . . ?
C208 C204 C205 121.3(3) . . ?
C204 C205 H205 119.6 . . ?
C206 C205 C204 120.8(3) . . ?
C206 C205 H205 119.6 . . ?
C201 C206 H206 119.2 . . ?
C205 C206 C201 121.6(3) . . ?
C205 C206 H206 119.2 . . ?
C201 C207 C209 122.4(3) . . ?
C201 C207 C210 121.9(3) . . ?
C210 C207 C209 115.7(3) . . ?
C204 C208 C211 120.5(3) . . ?
C204 C208 C212 122.9(3) . . ?
C212 C208 C211 116.5(3) . . ?
N201 C209 C207 179.0(4) . . ?
N202 C210 C207 179.4(4) . . ?
N203 C211 C208 178.6(4) . . ?
N204 C212 C208 178.8(3) . . ?
O301 K1 O302 56.25(6) . . ?
O301 K1 C317 84.56(7) . 2_765 ?
O301 K1 C318 70.83(8) . 2_765 ?
O301 K1 C319 82.97(8) . 2_765 ?
O301 K1 C320 106.55(8) . 2_765 ?
O302 K1 C317 104.69(8) . 2_765 ?
O302 K1 C318 81.12(8) . 2_765 ?
O302 K1 C319 69.08(8) . 2_765 ?
O302 K1 C320 83.09(7) . 2_765 ?
O303 K1 O301 117.55(7) . . ?
O303 K1 O302 61.66(6) . . ?
O303 K1 O304 60.95(7) . . ?
O303 K1 O306 168.37(7) . . ?
O303 K1 C317 117.90(8) . 2_765 ?
O303 K1 C318 106.48(9) . 2_765 ?
O303 K1 C319 81.45(9) . 2_765 ?
O303 K1 C320 70.77(8) . 2_765 ?
O304 K1 O301 173.80(7) . . ?
O304 K1 O302 122.61(7) . . ?
O304 K1 O306 118.34(7) . . ?
O304 K1 C317 101.47(7) . 2_765 ?
O304 K1 C318 115.33(8) . 2_765 ?
O304 K1 C319 102.44(8) . 2_765 ?
O304 K1 C320 78.90(8) . 2_765 ?
O305 K1 O301 123.45(7) . . ?
O305 K1 O302 175.43(7) . . ?
O305 K1 O303 117.86(7) . . ?
O305 K1 O304 57.10(7) . . ?
O305 K1 O306 61.72(7) . . ?
O305 K1 C317 79.63(8) . 2_765 ?
O305 K1 C318 103.18(8) . 2_765 ?
O305 K1 C319 115.48(8) . 2_765 ?
O305 K1 C320 101.11(7) . 2_765 ?
O306 K1 O301 61.74(6) . . ?
O306 K1 O302 117.72(7) . . ?
O306 K1 C317 73.72(8) . 2_765 ?
O306 K1 C318 84.48(9) . 2_765 ?
O306 K1 C319 109.51(9) . 2_765 ?
O306 K1 C320 120.84(8) . 2_765 ?
C318 K1 C317 23.57(8) 2_765 2_765 ?
C318 K1 C320 42.01(9) 2_765 2_765 ?
C319 K1 C317 41.98(9) 2_765 2_765 ?
C319 K1 C318 25.05(9) 2_765 2_765 ?
C319 K1 C320 23.58(8) 2_765 2_765 ?
C320 K1 C317 47.13(9) 2_765 2_765 ?
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
O301 C301 1.380(4) . ?
O301 C316 1.446(4) . ?
O301 K1 2.765(2) . ?
O302 C306 1.372(4) . ?
O302 C307 1.444(4) . ?
O302 K1 2.784(2) . ?
O303 C308 1.430(4) . ?
O303 C309 1.424(4) . ?
O303 K1 2.713(2) . ?
O304 C310 1.440(4) . ?
O304 C311 1.374(4) . ?
O304 K1 2.729(2) . ?
O305 C312 1.377(4) . ?
O305 C313 1.444(4) . ?
O305 K1 2.701(2) . ?
O306 C314 1.430(4) . ?
O306 C315 1.431(4) . ?
O306 K1 2.739(2) . ?
C301 C302 1.378(4) . ?
C301 C306 1.415(4) . ?
C302 H302 0.9500 . ?
C302 C303 1.397(5) . ?
C303 H303 0.9500 . ?
C303 C304 1.379(5) . ?
C304 H304 0.9500 . ?
C304 C305 1.385(5) . ?
C305 H305 0.9500 . ?
C305 C306 1.386(4) . ?
C307 H30A 0.9900 . ?
C307 H30B 0.9900 . ?
C307 C308 1.491(5) . ?
C308 H30C 0.9900 . ?
C308 H30D 0.9900 . ?
C309 H30E 0.9900 . ?
C309 H30F 0.9900 . ?
C309 C310 1.501(5) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.410(5) . ?
C311 C317 1.384(4) . ?
C312 C320 1.384(5) . ?
C313 H31C 0.9900 . ?
C313 H31D 0.9900 . ?
C313 C314 1.494(4) . ?
C314 H31E 0.9900 . ?
C314 H31F 0.9900 . ?
C315 H31G 0.9900 . ?
C315 H31H 0.9900 . ?
C315 C316 1.500(5) . ?
C316 H31I 0.9900 . ?
C316 H31J 0.9900 . ?
C317 H317 1.0000 . ?
C317 C318 1.400(5) . ?
C317 K1 3.499(3) 2_765 ?
C318 H318 1.0000 . ?
C318 C319 1.374(5) . ?
C318 K1 3.172(3) 2_765 ?
C319 H319 1.0000 . ?
C319 C320 1.396(5) . ?
C319 K1 3.163(3) 2_765 ?
C320 H320 1.0000 . ?
C320 K1 3.489(3) 2_765 ?
N101 C109 1.151(4) . ?
N102 C110 1.156(4) . ?
N103 C111 1.150(4) . ?
N104 C112 1.147(4) . ?
C101 C102 1.437(4) . ?
C101 C106 1.436(4) . ?
C101 C107 1.403(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.350(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.439(4) . ?
C104 C105 1.430(4) . ?
C104 C108 1.395(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.355(4) . ?
C106 H106 0.9500 . ?
C107 C109 1.426(4) . ?
C107 C110 1.426(5) . ?
C108 C111 1.429(4) . ?
C108 C112 1.430(5) . ?
N201 C209 1.150(4) . ?
N202 C210 1.151(4) . ?
N203 C211 1.145(4) . ?
N204 C212 1.154(4) . ?
C201 C202 1.440(4) . ?
C201 C206 1.435(4) . ?
C201 C207 1.389(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.350(4) . ?
C203 H203 0.9500 . ?
C203 C204 1.437(4) . ?
C204 C205 1.434(4) . ?
C204 C208 1.389(4) . ?
C205 H205 0.9500 . ?
C205 C206 1.357(4) . ?
C206 H206 0.9500 . ?
C207 C209 1.433(4) . ?
C207 C210 1.431(5) . ?
C208 C211 1.433(4) . ?
C208 C212 1.426(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O301 C301 C302 C303 177.7(3) . . . . ?
O301 C301 C306 O302 -0.2(4) . . . . ?
O301 C301 C306 C305 -178.3(3) . . . . ?
O302 C307 C308 O303 -64.3(3) . . . . ?
O303 C309 C310 O304 59.3(3) . . . . ?
O304 C311 C312 O305 0.4(4) . . . . ?
O304 C311 C312 C320 179.0(3) . . . . ?
O304 C311 C317 C318 -175.7(3) . . . . ?
O304 C311 C317 K1 121.4(3) . . . 2_765 ?
O305 C312 C320 C319 175.2(3) . . . . ?
O305 C312 C320 K1 -121.5(3) . . . 2_765 ?
O305 C313 C314 O306 -62.2(3) . . . . ?
O306 C315 C316 O301 67.0(3) . . . . ?
C301 O301 C316 C315 -178.9(2) . . . . ?
C301 C302 C303 C304 -0.1(5) . . . . ?
C302 C301 C306 O302 177.8(3) . . . . ?
C302 C301 C306 C305 -0.3(4) . . . . ?
C302 C303 C304 C305 0.6(5) . . . . ?
C303 C304 C305 C306 -1.0(5) . . . . ?
C304 C305 C306 O302 -177.1(3) . . . . ?
C304 C305 C306 C301 0.9(4) . . . . ?
C306 O302 C307 C308 178.9(2) . . . . ?
C306 C301 C302 C303 -0.1(5) . . . . ?
C307 O302 C306 C301 -172.8(3) . . . . ?
C307 O302 C306 C305 5.2(4) . . . . ?
C308 O303 C309 C310 170.8(3) . . . . ?
C309 O303 C308 C307 -178.1(3) . . . . ?
C310 O304 C311 C312 -177.4(3) . . . . ?
C310 O304 C311 C317 0.9(4) . . . . ?
C311 O304 C310 C309 166.9(3) . . . . ?
C311 C312 C320 C319 -3.3(5) . . . . ?
C311 C312 C320 K1 59.9(3) . . . 2_765 ?
C311 C317 C318 C319 -3.1(5) . . . . ?
C311 C317 C318 K1 -78.9(3) . . . 2_765 ?
C312 O305 C313 C314 -163.6(3) . . . . ?
C312 C311 C317 C318 2.5(5) . . . . ?
C312 C311 C317 K1 -60.4(3) . . . 2_765 ?
C313 O305 C312 C311 172.5(3) . . . . ?
C313 O305 C312 C320 -6.1(4) . . . . ?
C314 O306 C315 C316 179.7(3) . . . . ?
C315 O306 C314 C313 -174.7(3) . . . . ?
C316 O301 C301 C302 -2.1(4) . . . . ?
C316 O301 C301 C306 175.7(3) . . . . ?
C317 C311 C312 O305 -178.0(3) . . . . ?
C317 C311 C312 C320 0.7(5) . . . . ?
C317 C318 C319 C320 0.3(5) . . . . ?
C317 C318 C319 K1 -84.0(3) . . . 2_765 ?
C318 C319 C320 C312 2.9(5) . . . . ?
C318 C319 C320 K1 -76.7(3) . . . 2_765 ?
C101 C102 C103 C104 -1.3(5) . . . . ?
C102 C101 C106 C105 -0.6(5) . . . . ?
C102 C101 C107 C109 179.3(3) . . . . ?
C102 C101 C107 C110 -0.1(5) . . . . ?
C102 C103 C104 C105 0.8(4) . . . . ?
C102 C103 C104 C108 -179.1(3) . . . . ?
C103 C104 C105 C106 -0.3(4) . . . . ?
C103 C104 C108 C111 0.0(5) . . . . ?
C103 C104 C108 C112 176.6(3) . . . . ?
C104 C105 C106 C101 0.1(5) . . . . ?
C105 C104 C108 C111 -180.0(3) . . . . ?
C105 C104 C108 C112 -3.4(5) . . . . ?
C106 C101 C102 C103 1.1(5) . . . . ?
C106 C101 C107 C109 -2.5(5) . . . . ?
C106 C101 C107 C110 178.1(3) . . . . ?
C107 C101 C102 C103 179.4(3) . . . . ?
C107 C101 C106 C105 -178.8(3) . . . . ?
C108 C104 C105 C106 179.7(3) . . . . ?
C201 C202 C203 C204 -0.7(5) . . . . ?
C202 C201 C206 C205 0.5(4) . . . . ?
C202 C201 C207 C209 -179.3(3) . . . . ?
C202 C201 C207 C210 0.1(5) . . . . ?
C202 C203 C204 C205 1.3(4) . . . . ?
C202 C203 C204 C208 -178.7(3) . . . . ?
C203 C204 C205 C206 -1.0(4) . . . . ?
C203 C204 C208 C211 1.7(5) . . . . ?
C203 C204 C208 C212 179.2(3) . . . . ?
C204 C205 C206 C201 0.2(5) . . . . ?
C205 C204 C208 C211 -178.3(3) . . . . ?
C205 C204 C208 C212 -0.8(5) . . . . ?
C206 C201 C202 C203 -0.2(5) . . . . ?
C206 C201 C207 C209 -1.2(5) . . . . ?
C206 C201 C207 C210 178.1(3) . . . . ?
C207 C201 C202 C203 177.9(3) . . . . ?
C207 C201 C206 C205 -177.6(3) . . . . ?
C208 C204 C205 C206 179.0(3) . . . . ?
K1 O301 C301 C302 -140.0(3) . . . . ?
K1 O301 C301 C306 37.9(3) . . . . ?
K1 O301 C316 C315 -41.4(3) . . . . ?
K1 O302 C306 C301 -37.1(3) . . . . ?
K1 O302 C306 C305 140.9(2) . . . . ?
K1 O302 C307 C308 43.3(3) . . . . ?
K1 O303 C308 C307 53.4(3) . . . . ?
K1 O303 C309 C310 -59.6(3) . . . . ?
K1 O304 C310 C309 -31.2(3) . . . . ?
K1 O304 C311 C312 21.3(3) . . . . ?
K1 O304 C311 C317 -160.4(2) . . . . ?
K1 O305 C312 C311 -22.3(4) . . . . ?
K1 O305 C312 C320 159.1(2) . . . . ?
K1 O305 C313 C314 30.6(3) . . . . ?
K1 O306 C314 C313 62.0(3) . . . . ?
K1 O306 C315 C316 -58.5(3) . . . . ?
K1 C317 C318 C319 75.9(3) 2_765 . . . ?
K1 C318 C319 C320 84.3(3) 2_765 . . . ?
K1 C319 C320 C312 79.5(3) 2_765 . . . ?
