# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MCG1_18c6
_database_code_depnum_ccdc_archive 'CCDC 2119874'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;


#2013by018

_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 K N8 O6, C6 H2 N2'
_chemical_formula_sum            'C42 H34 K N10 O6'
_chemical_formula_weight         813.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40N8O10K
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0740(2)
_cell_length_b                   31.7168(5)
_cell_length_c                   16.2190(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.863(2)
_cell_angle_gamma                90
_cell_volume                     4078.96(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7990
_cell_measurement_theta_min      2.8440
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  21.00   0.50   30.00    --  -20.00 -70.00 135.00  262
  2  ω   -110.00  12.00   0.50   30.00    --  -20.00 -70.00   0.00  244
  3  ω    -72.00   3.00   0.50   30.00    --  -20.00 -70.00 270.00  150
  4  ω    -20.00  40.00   0.50   30.00    --  -20.00   0.00  90.00  120
  5  ω   -100.00 -70.00   0.50   30.00    --  -20.00   0.00 225.00   60
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136719000
_diffrn_orient_matrix_UB_12      0.0216631000
_diffrn_orient_matrix_UB_13      -0.0097981000
_diffrn_orient_matrix_UB_21      0.0215419000
_diffrn_orient_matrix_UB_22      0.0051041000
_diffrn_orient_matrix_UB_23      0.0432834000
_diffrn_orient_matrix_UB_31      0.0857473000
_diffrn_orient_matrix_UB_32      0.0021779000
_diffrn_orient_matrix_UB_33      -0.0036701000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7494
_reflns_number_total             9358
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.4554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I,
 H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R),
 C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F)
2.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C105(H105), C106(H106), C202(H202), C203(H203),
 C205(H205), C206(H206), C302(H302), C303(H303)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.74378(3) 0.19934(2) 0.83417(2) 0.01954(7) Uani 1 1 d . . . . .
O101 O 0.41720(11) 0.21204(3) 0.74220(5) 0.02185(18) Uani 1 1 d . . . . .
O102 O 0.65754(11) 0.16290(3) 0.67482(5) 0.02264(19) Uani 1 1 d . . . . .
O103 O 0.95474(11) 0.13774(3) 0.78364(5) 0.02348(19) Uani 1 1 d . . . . .
O104 O 1.07537(11) 0.18857(3) 0.92430(5) 0.02374(19) Uani 1 1 d . . . . .
O105 O 0.83676(11) 0.23659(3) 0.99029(6) 0.0255(2) Uani 1 1 d . . . . .
O106 O 0.54046(11) 0.26389(3) 0.88136(5) 0.02381(19) Uani 1 1 d . . . . .
N101 N 0.83717(16) 0.26982(4) 0.74847(9) 0.0384(3) Uani 1 1 d . . . . .
N102 N 1.25154(15) 0.35424(4) 0.73325(9) 0.0373(3) Uani 1 1 d . . . . .
N103 N 0.69456(14) 0.56397(3) 0.81239(7) 0.0262(2) Uani 1 1 d . . . . .
N104 N 0.24882(14) 0.48716(3) 0.81706(7) 0.0263(2) Uani 1 1 d . . . . .
N201 N 0.59155(14) 0.12160(3) 0.87399(7) 0.0269(2) Uani 1 1 d . . . . .
N202 N 1.03226(15) 0.04097(4) 0.86559(9) 0.0353(3) Uani 1 1 d . . . . .
N203 N 0.46293(15) -0.17255(3) 0.91841(8) 0.0312(3) Uani 1 1 d . . . . .
N204 N 0.03025(14) -0.09154(3) 0.93672(7) 0.0273(2) Uani 1 1 d . . . . .
C101 C 0.65734(15) 0.45380(4) 0.79469(7) 0.0187(2) Uani 1 1 d . . . . .
C102 C 0.82923(15) 0.45741(4) 0.78453(7) 0.0191(2) Uani 1 1 d . . . . .
H102 H 0.880191 0.484472 0.786342 0.023 Uiso 1 1 calc R U . . .
C103 C 0.92035(15) 0.42281(4) 0.77238(7) 0.0194(2) Uani 1 1 d . . . . .
H103 H 1.034085 0.426096 0.765785 0.023 Uiso 1 1 calc R U . . .
C104 C 0.84852(15) 0.38142(4) 0.76929(7) 0.0202(2) Uani 1 1 d . . . . .
C105 C 0.67867(16) 0.37770(4) 0.78178(8) 0.0213(3) Uani 1 1 d . . . . .
H105 H 0.628927 0.350559 0.781882 0.026 Uiso 1 1 calc R U . . .
C106 C 0.58717(15) 0.41243(4) 0.79354(7) 0.0205(2) Uani 1 1 d . . . . .
H106 H 0.474083 0.409098 0.801144 0.025 Uiso 1 1 calc R U . . .
C107 C 0.56211(15) 0.48982(4) 0.80457(7) 0.0186(2) Uani 1 1 d . . . . .
C108 C 0.94496(16) 0.34634(4) 0.75481(8) 0.0227(3) Uani 1 1 d . . . . .
C109 C 0.63507(15) 0.53095(4) 0.80840(7) 0.0196(2) Uani 1 1 d . . . . .
C110 C 0.38921(16) 0.48800(4) 0.81193(7) 0.0204(2) Uani 1 1 d . . . . .
C111 C 0.88224(17) 0.30418(4) 0.75144(9) 0.0263(3) Uani 1 1 d . . . . .
C112 C 1.11437(17) 0.35077(4) 0.74274(9) 0.0260(3) Uani 1 1 d . . . . .
C201 C 0.62210(15) 0.01134(4) 0.88455(7) 0.0182(2) Uani 1 1 d . . . . .
C202 C 0.44756(15) 0.01438(4) 0.89166(7) 0.0177(2) Uani 1 1 d . . . . .
H202 H 0.394686 0.041235 0.888726 0.021 Uiso 1 1 calc R U . . .
C203 C 0.35777(15) -0.02054(4) 0.90246(7) 0.0177(2) Uani 1 1 d . . . . .
H203 H 0.243088 -0.017753 0.907749 0.021 Uiso 1 1 calc R U . . .
C204 C 0.43262(15) -0.06176(4) 0.90608(7) 0.0183(2) Uani 1 1 d . . . . .
C205 C 0.60670(15) -0.06484(4) 0.89826(7) 0.0196(2) Uani 1 1 d . . . . .
H205 H 0.658757 -0.091763 0.899964 0.023 Uiso 1 1 calc R U . . .
C206 C 0.69728(15) -0.02996(4) 0.88853(7) 0.0194(2) Uani 1 1 d . . . . .
H206 H 0.812503 -0.032741 0.884233 0.023 Uiso 1 1 calc R U . . .
C207 C 0.71796(15) 0.04688(4) 0.87566(7) 0.0196(2) Uani 1 1 d . . . . .
C208 C 0.33879(15) -0.09753(4) 0.91641(7) 0.0192(2) Uani 1 1 d . . . . .
C209 C 0.64807(15) 0.08830(4) 0.87388(8) 0.0207(3) Uani 1 1 d . . . . .
C210 C 0.89230(16) 0.04391(4) 0.86961(8) 0.0245(3) Uani 1 1 d . . . . .
C211 C 0.40808(15) -0.13912(4) 0.91797(8) 0.0224(3) Uani 1 1 d . . . . .
C212 C 0.16802(16) -0.09439(4) 0.92734(8) 0.0212(3) Uani 1 1 d . . . . .
C401 C 0.40247(17) 0.20253(4) 0.65566(8) 0.0269(3) Uani 1 1 d . . . . .
H40A H 0.460956 0.224310 0.628079 0.032 Uiso 1 1 calc R U . . .
H40B H 0.282118 0.202227 0.628130 0.032 Uiso 1 1 calc R U . . .
C402 C 0.47993(16) 0.16015(4) 0.64703(8) 0.0246(3) Uani 1 1 d . . . . .
H40C H 0.432236 0.139092 0.681107 0.030 Uiso 1 1 calc R U . . .
H40D H 0.454338 0.150991 0.587630 0.030 Uiso 1 1 calc R U . . .
C403 C 0.73959(17) 0.12402(4) 0.66501(9) 0.0286(3) Uani 1 1 d . . . . .
H40E H 0.717866 0.115713 0.605104 0.034 Uiso 1 1 calc R U . . .
H40F H 0.695173 0.101608 0.697358 0.034 Uiso 1 1 calc R U . . .
C404 C 0.92548(18) 0.12922(5) 0.69611(9) 0.0312(3) Uani 1 1 d . . . . .
H40G H 0.985407 0.103148 0.685347 0.037 Uiso 1 1 calc R U . . .
H40H H 0.968652 0.152759 0.666081 0.037 Uiso 1 1 calc R U . . .
C405 C 1.13068(16) 0.14209(4) 0.81723(8) 0.0253(3) Uani 1 1 d . . . . .
H40I H 1.177583 0.166054 0.789928 0.030 Uiso 1 1 calc R U . . .
H40J H 1.191214 0.116158 0.806250 0.030 Uiso 1 1 calc R U . . .
C406 C 1.15390(16) 0.14961(4) 0.90976(8) 0.0255(3) Uani 1 1 d . . . . .
H40K H 1.102674 0.126234 0.936701 0.031 Uiso 1 1 calc R U . . .
H40L H 1.275661 0.150742 0.934505 0.031 Uiso 1 1 calc R U . . .
C407 C 1.09277(17) 0.19747(4) 1.01175(8) 0.0270(3) Uani 1 1 d . . . . .
H40M H 1.213672 0.198215 1.038255 0.032 Uiso 1 1 calc R U . . .
H40N H 1.037187 0.175142 1.039406 0.032 Uiso 1 1 calc R U . . .
C408 C 1.01319(17) 0.23908(4) 1.02203(9) 0.0287(3) Uani 1 1 d . . . . .
H40O H 1.033397 0.246926 1.082177 0.034 Uiso 1 1 calc R U . . .
H40P H 1.063993 0.261048 0.991257 0.034 Uiso 1 1 calc R U . . .
C409 C 0.75292(18) 0.27506(4) 1.00285(9) 0.0318(3) Uani 1 1 d . . . . .
H40Q H 0.797969 0.298385 0.973030 0.038 Uiso 1 1 calc R U . . .
H40R H 0.772306 0.282001 1.063421 0.038 Uiso 1 1 calc R U . . .
C410 C 0.56806(17) 0.26981(4) 0.96975(8) 0.0276(3) Uani 1 1 d . . . . .
H41A H 0.525050 0.245145 0.996645 0.033 Uiso 1 1 calc R U . . .
H41B H 0.506565 0.295153 0.983123 0.033 Uiso 1 1 calc R U . . .
C411 C 0.36563(16) 0.25969(4) 0.84691(8) 0.0264(3) Uani 1 1 d . . . . .
H41C H 0.304904 0.285683 0.857352 0.032 Uiso 1 1 calc R U . . .
H41D H 0.317500 0.235768 0.873761 0.032 Uiso 1 1 calc R U . . .
C412 C 0.34588(17) 0.25217(4) 0.75465(8) 0.0278(3) Uani 1 1 d . . . . .
H41E H 0.224926 0.252601 0.728184 0.033 Uiso 1 1 calc R U . . .
H41F H 0.404286 0.274568 0.728651 0.033 Uiso 1 1 calc R U . . .
N301 N 0.06881(17) 0.14758(4) 0.47982(10) 0.0446(3) Uani 1 1 d . . . . .
N302 N 0.50969(14) 0.06917(4) 0.48793(7) 0.0290(3) Uani 1 1 d . . . . .
C301 C 0.09492(15) 0.03667(4) 0.49195(7) 0.0200(3) Uani 1 1 d . . . . .
C302 C 0.17241(16) -0.00445(4) 0.49778(7) 0.0206(3) Uani 1 1 d . . . . .
H302 H 0.288828 -0.006918 0.495725 0.025 Uiso 1 1 calc R U . . .
C303 C 0.08241(16) -0.03940(4) 0.50608(7) 0.0215(3) Uani 1 1 d . . . . .
H303 H 0.136358 -0.066144 0.510679 0.026 Uiso 1 1 calc R U . . .
C307 C 0.19000(16) 0.07226(4) 0.48628(8) 0.0220(3) Uani 1 1 d . . . . .
C309 C 0.11996(17) 0.11386(4) 0.48240(9) 0.0281(3) Uani 1 1 d . . . . .
C310 C 0.36718(16) 0.07026(4) 0.48697(8) 0.0232(3) 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
K1 O101 2.8031(9) . ?
K1 O102 2.7968(9) . ?
K1 O103 2.8135(9) . ?
K1 O104 2.8188(9) . ?
K1 O105 2.7666(9) . ?
K1 O106 2.8187(9) . ?
K1 N101 2.8093(12) . ?
K1 N201 2.8820(11) . ?
O101 C401 1.4187(15) . ?
O101 C412 1.4269(15) . ?
O102 C402 1.4225(15) . ?
O102 C403 1.4229(15) . ?
O103 C404 1.4206(15) . ?
O103 C405 1.4290(15) . ?
O104 C406 1.4284(15) . ?
O104 C407 1.4269(15) . ?
O105 C408 1.4227(15) . ?
O105 C409 1.4283(16) . ?
O106 C410 1.4212(15) . ?
O106 C411 1.4230(15) . ?
N101 C111 1.1473(17) . ?
N102 C112 1.1518(17) . ?
N103 C109 1.1489(16) . ?
N104 C110 1.1524(16) . ?
N201 C209 1.1507(16) . ?
N202 C210 1.1479(17) . ?
N203 C211 1.1487(16) . ?
N204 C212 1.1543(16) . ?
C101 C102 1.4326(16) . ?
C101 C106 1.4280(16) . ?
C101 C107 1.4029(16) . ?
C102 H102 0.9500 . ?
C102 C103 1.3560(17) . ?
C103 H103 0.9500 . ?
C103 C104 1.4322(16) . ?
C104 C105 1.4284(17) . ?
C104 C108 1.4031(17) . ?
C105 H105 0.9500 . ?
C105 C106 1.3596(17) . ?
C106 H106 0.9500 . ?
C107 C109 1.4279(17) . ?
C107 C110 1.4245(17) . ?
C108 C111 1.4271(17) . ?
C108 C112 1.4247(18) . ?
C201 C202 1.4387(16) . ?
C201 C206 1.4401(16) . ?
C201 C207 1.3901(17) . ?
C202 H202 0.9500 . ?
C202 C203 1.3530(16) . ?
C203 H203 0.9500 . ?
C203 C204 1.4367(16) . ?
C204 C205 1.4381(17) . ?
C204 C208 1.3919(16) . ?
C205 H205 0.9500 . ?
C205 C206 1.3516(17) . ?
C206 H206 0.9500 . ?
C207 C209 1.4280(17) . ?
C207 C210 1.4325(17) . ?
C208 C211 1.4310(17) . ?
C208 C212 1.4264(17) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C401 C402 1.5001(18) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C403 C404 1.4996(19) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C405 C406 1.4960(18) . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C407 C408 1.4909(19) . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C409 C410 1.4971(19) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C411 C412 1.4938(18) . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
N301 C309 1.1443(17) . ?
N302 C310 1.1483(16) . ?
C301 C302 1.4419(17) . ?
C301 C303 1.4408(17) 3_556 ?
C301 C307 1.3780(18) . ?
C302 H302 0.9500 . ?
C302 C303 1.3460(18) . ?
C303 H303 0.9500 . ?
C307 C309 1.4322(18) . ?
C307 C310 1.4299(18) . ?

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
O101 K1 O103 120.34(3) . . ?
O101 K1 O104 178.36(3) . . ?
O101 K1 O106 60.17(3) . . ?
O101 K1 N101 86.31(3) . . ?
O101 K1 N201 81.02(3) . . ?
O102 K1 O101 61.46(2) . . ?
O102 K1 O103 60.19(3) . . ?
O102 K1 O104 118.41(3) . . ?
O102 K1 O106 119.65(3) . . ?
O102 K1 N101 85.11(3) . . ?
O102 K1 N201 79.11(3) . . ?
O103 K1 O104 59.93(3) . . ?
O103 K1 O106 177.37(3) . . ?
O103 K1 N201 77.20(3) . . ?
O104 K1 N201 100.58(3) . . ?
O105 K1 O101 119.44(3) . . ?
O105 K1 O102 178.33(3) . . ?
O105 K1 O103 119.24(3) . . ?
O105 K1 O104 60.65(3) . . ?
O105 K1 O106 60.84(3) . . ?
O105 K1 N101 93.51(4) . . ?
O105 K1 N201 102.35(3) . . ?
O106 K1 O104 119.48(3) . . ?
O106 K1 N201 105.41(3) . . ?
N101 K1 O103 100.06(3) . . ?
N101 K1 O104 92.05(3) . . ?
N101 K1 O106 77.34(3) . . ?
N101 K1 N201 163.16(4) . . ?
C401 O101 K1 113.02(7) . . ?
C401 O101 C412 111.64(9) . . ?
C412 O101 K1 114.65(7) . . ?
C402 O102 K1 112.26(7) . . ?
C402 O102 C403 111.97(9) . . ?
C403 O102 K1 114.92(7) . . ?
C404 O103 K1 115.31(7) . . ?
C404 O103 C405 111.44(10) . . ?
C405 O103 K1 115.77(7) . . ?
C406 O104 K1 115.28(7) . . ?
C407 O104 K1 113.42(7) . . ?
C407 O104 C406 111.82(9) . . ?
C408 O105 K1 115.81(7) . . ?
C408 O105 C409 111.73(10) . . ?
C409 O105 K1 116.18(7) . . ?
C410 O106 K1 112.41(7) . . ?
C410 O106 C411 111.34(10) . . ?
C411 O106 K1 114.25(7) . . ?
C111 N101 K1 147.97(12) . . ?
C209 N201 K1 126.79(9) . . ?
C106 C101 C102 117.54(10) . . ?
C107 C101 C102 120.78(11) . . ?
C107 C101 C106 121.68(11) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 121.07(11) . . ?
C103 C102 H102 119.5 . . ?
C102 C103 H103 119.4 . . ?
C102 C103 C104 121.30(11) . . ?
C104 C103 H103 119.4 . . ?
C105 C104 C103 117.66(11) . . ?
C108 C104 C103 119.93(11) . . ?
C108 C104 C105 122.41(11) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 120.96(11) . . ?
C106 C105 H105 119.5 . . ?
C101 C106 H106 119.3 . . ?
C105 C106 C101 121.44(11) . . ?
C105 C106 H106 119.3 . . ?
C101 C107 C109 121.23(11) . . ?
C101 C107 C110 122.91(11) . . ?
C110 C107 C109 115.86(10) . . ?
C104 C108 C111 123.05(11) . . ?
C104 C108 C112 121.48(11) . . ?
C112 C108 C111 115.47(11) . . ?
N103 C109 C107 179.25(14) . . ?
N104 C110 C107 178.79(14) . . ?
N101 C111 C108 177.67(14) . . ?
N102 C112 C108 179.72(17) . . ?
C202 C201 C206 117.92(10) . . ?
C207 C201 C202 121.80(11) . . ?
C207 C201 C206 120.27(11) . . ?
C201 C202 H202 119.6 . . ?
C203 C202 C201 120.83(11) . . ?
C203 C202 H202 119.6 . . ?
C202 C203 H203 119.4 . . ?
C202 C203 C204 121.23(11) . . ?
C204 C203 H203 119.4 . . ?
C203 C204 C205 117.95(10) . . ?
C208 C204 C203 120.82(11) . . ?
C208 C204 C205 121.22(11) . . ?
C204 C205 H205 119.5 . . ?
C206 C205 C204 120.93(11) . . ?
C206 C205 H205 119.5 . . ?
C201 C206 H206 119.4 . . ?
C205 C206 C201 121.12(11) . . ?
C205 C206 H206 119.4 . . ?
C201 C207 C209 121.50(11) . . ?
C201 C207 C210 121.81(11) . . ?
C209 C207 C210 116.67(10) . . ?
C204 C208 C211 122.25(11) . . ?
C204 C208 C212 121.25(11) . . ?
C212 C208 C211 116.48(10) . . ?
N201 C209 C207 178.73(13) . . ?
N202 C210 C207 178.91(15) . . ?
N203 C211 C208 179.32(15) . . ?
N204 C212 C208 179.34(15) . . ?
O101 C401 H40A 109.9 . . ?
O101 C401 H40B 109.9 . . ?
O101 C401 C402 108.91(10) . . ?
H40A C401 H40B 108.3 . . ?
C402 C401 H40A 109.9 . . ?
C402 C401 H40B 109.9 . . ?
O102 C402 C401 109.18(10) . . ?
O102 C402 H40C 109.8 . . ?
O102 C402 H40D 109.8 . . ?
C401 C402 H40C 109.8 . . ?
C401 C402 H40D 109.8 . . ?
H40C C402 H40D 108.3 . . ?
O102 C403 H40E 109.9 . . ?
O102 C403 H40F 109.9 . . ?
O102 C403 C404 108.95(11) . . ?
H40E C403 H40F 108.3 . . ?
C404 C403 H40E 109.9 . . ?
C404 C403 H40F 109.9 . . ?
O103 C404 C403 108.93(11) . . ?
O103 C404 H40G 109.9 . . ?
O103 C404 H40H 109.9 . . ?
C403 C404 H40G 109.9 . . ?
C403 C404 H40H 109.9 . . ?
H40G C404 H40H 108.3 . . ?
O103 C405 H40I 109.9 . . ?
O103 C405 H40J 109.9 . . ?
O103 C405 C406 108.99(10) . . ?
H40I C405 H40J 108.3 . . ?
C406 C405 H40I 109.9 . . ?
C406 C405 H40J 109.9 . . ?
O104 C406 C405 109.14(10) . . ?
O104 C406 H40K 109.9 . . ?
O104 C406 H40L 109.9 . . ?
C405 C406 H40K 109.9 . . ?
C405 C406 H40L 109.9 . . ?
H40K C406 H40L 108.3 . . ?
O104 C407 H40M 109.9 . . ?
O104 C407 H40N 109.9 . . ?
O104 C407 C408 108.82(10) . . ?
H40M C407 H40N 108.3 . . ?
C408 C407 H40M 109.9 . . ?
C408 C407 H40N 109.9 . . ?
O105 C408 C407 109.49(10) . . ?
O105 C408 H40O 109.8 . . ?
O105 C408 H40P 109.8 . . ?
C407 C408 H40O 109.8 . . ?
C407 C408 H40P 109.8 . . ?
H40O C408 H40P 108.2 . . ?
O105 C409 H40Q 109.9 . . ?
O105 C409 H40R 109.9 . . ?
O105 C409 C410 108.74(11) . . ?
H40Q C409 H40R 108.3 . . ?
C410 C409 H40Q 109.9 . . ?
C410 C409 H40R 109.9 . . ?
O106 C410 C409 109.43(11) . . ?
O106 C410 H41A 109.8 . . ?
O106 C410 H41B 109.8 . . ?
C409 C410 H41A 109.8 . . ?
C409 C410 H41B 109.8 . . ?
H41A C410 H41B 108.2 . . ?
O106 C411 H41C 110.0 . . ?
O106 C411 H41D 110.0 . . ?
O106 C411 C412 108.60(10) . . ?
H41C C411 H41D 108.3 . . ?
C412 C411 H41C 110.0 . . ?
C412 C411 H41D 110.0 . . ?
O101 C412 C411 108.33(10) . . ?
O101 C412 H41E 110.0 . . ?
O101 C412 H41F 110.0 . . ?
C411 C412 H41E 110.0 . . ?
C411 C412 H41F 110.0 . . ?
H41E C412 H41F 108.4 . . ?
C303 C301 C302 118.27(11) 3_556 . ?
C307 C301 C302 120.34(11) . . ?
C307 C301 C303 121.38(11) . 3_556 ?
C301 C302 H302 119.5 . . ?
C303 C302 C301 121.04(11) . . ?
C303 C302 H302 119.5 . . ?
C301 C303 H303 119.7 3_556 . ?
C302 C303 C301 120.67(11) . 3_556 ?
C302 C303 H303 119.7 . . ?
C301 C307 C309 122.50(11) . . ?
C301 C307 C310 122.16(11) . . ?
C310 C307 C309 115.31(11) . . ?
N301 C309 C307 177.94(15) . . ?
N302 C310 C307 179.12(14) . . ?

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
K1 O101 C401 C402 48.86(12) . . . . ?
K1 O101 C412 C411 -50.10(12) . . . . ?
K1 O102 C402 C401 51.40(11) . . . . ?
K1 O102 C403 C404 -49.94(12) . . . . ?
K1 O103 C404 C403 -46.66(13) . . . . ?
K1 O103 C405 C406 47.42(11) . . . . ?
K1 O104 C406 C405 48.32(12) . . . . ?
K1 O104 C407 C408 -49.44(12) . . . . ?
K1 O105 C408 C407 -47.13(12) . . . . ?
K1 O105 C409 C410 45.32(13) . . . . ?
K1 O106 C410 C409 51.64(12) . . . . ?
K1 O106 C411 C412 -49.49(11) . . . . ?
O101 C401 C402 O102 -68.69(13) . . . . ?
O102 C403 C404 O103 64.24(14) . . . . ?
O103 C405 C406 O104 -63.36(13) . . . . ?
O104 C407 C408 O105 64.61(14) . . . . ?
O105 C409 C410 O106 -65.15(14) . . . . ?
O106 C411 C412 O101 66.53(13) . . . . ?
C101 C102 C103 C104 -0.04(17) . . . . ?
C102 C101 C106 C105 -1.12(17) . . . . ?
C102 C101 C107 C109 -2.69(17) . . . . ?
C102 C101 C107 C110 177.74(11) . . . . ?
C102 C103 C104 C105 -1.69(17) . . . . ?
C102 C103 C104 C108 178.63(11) . . . . ?
C103 C104 C105 C106 2.03(18) . . . . ?
C103 C104 C108 C111 179.59(12) . . . . ?
C103 C104 C108 C112 -0.16(18) . . . . ?
C104 C105 C106 C101 -0.63(18) . . . . ?
C105 C104 C108 C111 -0.08(19) . . . . ?
C105 C104 C108 C112 -179.82(12) . . . . ?
C106 C101 C102 C103 1.46(17) . . . . ?
C106 C101 C107 C109 177.92(11) . . . . ?
C106 C101 C107 C110 -1.65(18) . . . . ?
C107 C101 C102 C103 -177.95(11) . . . . ?
C107 C101 C106 C105 178.29(11) . . . . ?
C108 C104 C105 C106 -178.30(12) . . . . ?
C201 C202 C203 C204 -0.84(17) . . . . ?
C202 C201 C206 C205 0.28(17) . . . . ?
C202 C201 C207 C209 0.56(18) . . . . ?
C202 C201 C207 C210 179.23(11) . . . . ?
C202 C203 C204 C205 0.29(17) . . . . ?
C202 C203 C204 C208 -179.38(11) . . . . ?
C203 C204 C205 C206 0.55(17) . . . . ?
C203 C204 C208 C211 178.25(11) . . . . ?
C203 C204 C208 C212 -2.73(18) . . . . ?
C204 C205 C206 C201 -0.82(18) . . . . ?
C205 C204 C208 C211 -1.41(18) . . . . ?
C205 C204 C208 C212 177.60(11) . . . . ?
C206 C201 C202 C203 0.56(16) . . . . ?
C206 C201 C207 C209 -178.24(11) . . . . ?
C206 C201 C207 C210 0.43(18) . . . . ?
C207 C201 C202 C203 -178.26(11) . . . . ?
C207 C201 C206 C205 179.12(11) . . . . ?
C208 C204 C205 C206 -179.78(11) . . . . ?
C401 O101 C412 C411 179.73(11) . . . . ?
C402 O102 C403 C404 -179.56(10) . . . . ?
C403 O102 C402 C401 -177.60(10) . . . . ?
C404 O103 C405 C406 -178.18(11) . . . . ?
C405 O103 C404 C403 178.72(11) . . . . ?
C406 O104 C407 C408 178.13(10) . . . . ?
C407 O104 C406 C405 179.81(10) . . . . ?
C408 O105 C409 C410 -178.78(11) . . . . ?
C409 O105 C408 C407 176.80(11) . . . . ?
C410 O106 C411 C412 -178.17(10) . . . . ?
C411 O106 C410 C409 -178.71(10) . . . . ?
C412 O101 C401 C402 179.87(11) . . . . ?
C301 C302 C303 C301 0.97(19) . . . 3_556 ?
C302 C301 C307 C309 -178.46(12) . . . . ?
C302 C301 C307 C310 -0.80(18) . . . . ?
C303 C301 C302 C303 -0.95(19) 3_556 . . . ?
C303 C301 C307 C309 0.28(19) 3_556 . . . ?
C303 C301 C307 C310 177.94(11) 3_556 . . . ?
C307 C301 C302 C303 177.83(11) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.238
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_MCG3_benzo18c6
_database_code_depnum_ccdc_archive 'CCDC 2119876'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;


#2013by027
_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H24 K O6, 2(C12 H4 N4)'
_chemical_formula_sum            'C40 H32 K N8 O6'
_chemical_formula_weight         759.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40H40N8 O12 K'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.44420(10)
_cell_length_b                   35.1206(6)
_cell_length_c                   8.0868(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.840(2)
_cell_angle_gamma                90
_cell_volume                     1803.31(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7950
_cell_measurement_theta_min      2.6120
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20813
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.556
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  57.00   1.00   50.00    --  -17.00   0.00  90.00  142
  2  ω    -98.00  22.00   1.00   50.00    --  -17.00 -72.00 -90.00  120
  3  ω    -68.00  22.00   1.00   50.00    --  -17.00 -72.00  90.00   90
  4  ω    -15.00  70.00   1.00   50.00    --  -17.00  54.00-150.00   85
  5  ω      2.00  22.00   1.00   50.00    --  -17.00 -72.00 -60.00   20
  6  ω   -107.00  -3.00   1.00   50.00    --  -17.00 -72.00-150.00  104
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014150000
_diffrn_orient_matrix_UB_12      -0.0182538000
_diffrn_orient_matrix_UB_13      0.0377283000
_diffrn_orient_matrix_UB_21      0.0475172000
_diffrn_orient_matrix_UB_22      0.0079185000
_diffrn_orient_matrix_UB_23      0.0779783000
_diffrn_orient_matrix_UB_31      -0.1011131000
_diffrn_orient_matrix_UB_32      0.0034750000
_diffrn_orient_matrix_UB_33      0.0203898000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3771
_reflns_number_total             4212
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.7271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          
'Some of the crown ether is disordered over the mirror plane, resulting in the use of various restraints (SADI, SIMU, RIGU) and constraints (EADP)'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O22-C26B_$1 \\sim O22-C26 \\sim O23-C27 \\sim O23B_$1-C27B_$1 \\sim O23-C28
\\sim O23B_$1-C28B_$1
 \\sim O22-C25
 with sigma of 0.02
 C27-C26 \\sim C27B_$1-C26B_$1 \\sim C28B_$1-C28_$1 \\sim C25-C24
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O23 \\sim C26 \\sim C27 \\sim C28B \\sim C28 \\sim O23B \\sim C26B \\sim C27B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C26) = Uanis(C26B)
4. Rigid body (RIGU) restrains
 O23, C26, C27, C28B, C28, O23B, C26B, C27B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O23(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5) H27A(0.5) H27B(0.5)
 C28B(0.5) H28A(0.5) H28B(0.5) C28(0.5) H28C(0.5) H28D(0.5) O23B(0.5) C26B(0.5)
 H26C(0.5) H26D(0.5) C27B(0.5) H27C(0.5) H27D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C28B(H28A,
 H28B), C28(H28C,H28D), C26B(H26C,H26D), C27B(H27C,H27D)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C21(H21), C22(H22), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.49073(6) 0.750000 0.64427(4) 0.02056(10) Uani 1 2 d S T P A .
O21 O 0.85631(12) 0.71278(2) 0.80435(10) 0.01754(17) Uani 1 1 d . . . . .
O22 O 0.55061(13) 0.67455(2) 0.57696(10) 0.02243(19) Uani 1 1 d D . . . .
N1 N 0.72269(18) 0.65376(3) 0.16227(14) 0.0274(2) Uani 1 1 d . . . . .
O23 O 0.1423(5) 0.71020(11) 0.4913(3) 0.0222(6) Uani 0.5 1 d D U P A -1
N2 N 0.89634(19) 0.58187(3) 0.60370(13) 0.0288(2) Uani 1 1 d . . . . .
N3 N 0.76514(18) 0.38839(3) -0.01313(15) 0.0292(3) Uani 1 1 d . . . . .
N4 N 0.65080(18) 0.45895(3) -0.45592(13) 0.0273(2) Uani 1 1 d . . . . .
C4 C 0.74821(17) 0.48880(3) -0.03038(14) 0.0162(2) Uani 1 1 d . . . . .
C6 C 0.74213(17) 0.55761(3) -0.00073(14) 0.0167(2) Uani 1 1 d . . . . .
H6 H 0.726126 0.582198 -0.050190 0.020 Uiso 1 1 calc R U . . .
C23 C 1.04389(17) 0.72989(3) 0.86931(13) 0.0159(2) Uani 1 1 d . . . . .
C5 C 0.72526(17) 0.52636(3) -0.10109(14) 0.0166(2) Uani 1 1 d . . . . .
H5 H 0.697939 0.529405 -0.219552 0.020 Uiso 1 1 calc R U . . .
C1 C 0.78369(17) 0.55413(3) 0.17866(14) 0.0159(2) Uani 1 1 d . . . . .
C8 C 0.73029(17) 0.45657(3) -0.13262(14) 0.0175(2) Uani 1 1 d . . . . .
C11 C 0.75051(18) 0.41893(3) -0.06481(15) 0.0201(2) Uani 1 1 d . . . . .
C21 C 1.40950(18) 0.73031(3) 1.00262(14) 0.0199(2) Uani 1 1 d . . . . .
H21 H 1.533617 0.716797 1.048795 0.024 Uiso 1 1 calc R U . . .
C7 C 0.79737(18) 0.58634(3) 0.28194(14) 0.0183(2) Uani 1 1 d . . . . .
C22 C 1.22687(18) 0.71038(3) 0.93468(14) 0.0186(2) Uani 1 1 d . . . . .
H22 H 1.228070 0.683336 0.933268 0.022 Uiso 1 1 calc R U . . .
C3 C 0.78991(17) 0.48530(3) 0.14936(14) 0.0170(2) Uani 1 1 d . . . . .
H3 H 0.805555 0.460727 0.199030 0.020 Uiso 1 1 calc R U . . .
C9 C 0.75737(18) 0.62360(3) 0.21514(14) 0.0195(2) Uani 1 1 d . . . . .
C10 C 0.85105(19) 0.58365(3) 0.46034(15) 0.0209(2) Uani 1 1 d . . . . .
C25 C 0.64346(18) 0.65735(3) 0.73141(14) 0.0194(2) Uani 1 1 d D . . . .
H25A H 0.646006 0.629344 0.718128 0.023 Uiso 1 1 calc R U . A .
H25B H 0.558958 0.663418 0.819352 0.023 Uiso 1 1 calc R U . . .
C2 C 0.80722(17) 0.51661(3) 0.24898(14) 0.0169(2) Uani 1 1 d . . . . .
H2 H 0.835439 0.513606 0.367456 0.020 Uiso 1 1 calc R U . . .
C24 C 0.86424(18) 0.67205(3) 0.78272(15) 0.0198(2) Uani 1 1 d D . . . .
H24A H 0.930789 0.659904 0.889114 0.024 Uiso 1 1 calc R U . . .
H24B H 0.949364 0.665825 0.695369 0.024 Uiso 1 1 calc R U . . .
C12 C 0.68629(18) 0.45859(3) -0.31188(15) 0.0200(2) Uani 1 1 d . . . . .
C26 C 0.3591(8) 0.6570(2) 0.4898(8) 0.0212(4) Uani 0.5 1 d D U P A -1
H26A H 0.278829 0.646526 0.573441 0.025 Uiso 0.5 1 calc R U P A -1
H26B H 0.396566 0.635573 0.421126 0.025 Uiso 0.5 1 calc R U P A -1
C27 C 0.2239(15) 0.6841(2) 0.3800(10) 0.0243(13) Uani 0.5 1 d D U P A -1
H27A H 0.306962 0.697889 0.306854 0.029 Uiso 0.5 1 calc R U P A -1
H27B H 0.107432 0.670423 0.308301 0.029 Uiso 0.5 1 calc R U P A -1
C28B C 0.0520(4) 0.76643(7) 0.3156(3) 0.0239(5) Uani 0.5 1 d . U P A -1
H28A H 0.136002 0.756929 0.232535 0.029 Uiso 0.5 1 calc R U P A -1
H28B H -0.068997 0.781069 0.255270 0.029 Uiso 0.5 1 calc R U P A -1
C28 C -0.0251(4) 0.73358(7) 0.4081(3) 0.0241(5) Uani 0.5 1 d D U P A -1
H28C H -0.106078 0.743623 0.492190 0.029 Uiso 0.5 1 calc R U P A -1
H28D H -0.121551 0.717785 0.327610 0.029 Uiso 0.5 1 calc R U P A -1
O23B O 0.1793(5) 0.79021(11) 0.4368(3) 0.0224(6) Uani 0.5 1 d . U P A -1
C26B C 0.3736(9) 0.8479(2) 0.5070(8) 0.0212(4) Uani 0.5 1 d . U P A -1
H26C H 0.418624 0.872287 0.462676 0.025 Uiso 0.5 1 calc R U P A -1
H26D H 0.283224 0.853382 0.591552 0.025 Uiso 0.5 1 calc R U P A -1
C27B C 0.2597(16) 0.8233(3) 0.3674(11) 0.0261(13) Uani 0.5 1 d . U P A -1
H27C H 0.142414 0.837875 0.301247 0.031 Uiso 0.5 1 calc R U P A -1
H27D H 0.357719 0.815749 0.291405 0.031 Uiso 0.5 1 calc R U P A -1


_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
K1 O21 2.8092(8) 4_575 ?
K1 O21 2.8093(8) . ?
K1 O22 2.7457(9) . ?
K1 O22 2.7457(9) 4_575 ?
K1 O23 2.753(4) . ?
K1 C21 3.1094(12) 4_475 ?
K1 C21 3.1094(12) 1_455 ?
K1 C22 3.4216(12) 1_455 ?
K1 C22 3.4216(12) 4_475 ?
K1 C25 3.4374(11) . ?
K1 O23B 2.773(4) 4_575 ?
K1 O23B 2.773(4) . ?
O21 C23 1.3716(13) . ?
O21 C24 1.4431(13) . ?
O22 C25 1.4238(14) . ?
O22 C26 1.450(7) . ?
O22 C26B 1.422(8) 4_575 ?
N1 C9 1.1498(16) . ?
O23 C27 1.446(6) . ?
O23 C28 1.429(4) . ?
N2 C10 1.1478(16) . ?
N3 C11 1.1491(16) . ?
N4 C12 1.1482(16) . ?
C4 C5 1.4352(15) . ?
C4 C8 1.3950(15) . ?
C4 C3 1.4375(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.3581(16) . ?
C6 C1 1.4347(15) . ?
C23 C23 1.412(2) 4_575 ?
C23 C22 1.3879(16) . ?
C5 H5 0.9500 . ?
C1 C7 1.3999(15) . ?
C1 C2 1.4332(15) . ?
C8 C11 1.4284(16) . ?
C8 C12 1.4305(16) . ?
C21 C21 1.383(2) 4_575 ?
C21 H21 0.9500 . ?
C21 C22 1.3986(16) . ?
C7 C9 1.4223(16) . ?
C7 C10 1.4280(16) . ?
C22 H22 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.3563(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.5037(16) . ?
C2 H2 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.478(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C28B C28 1.505(3) . ?
C28B O23B 1.434(4) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
O23B C27B 1.427(6) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.509(8) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?

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
O21 K1 O21 55.46(3) 4_575 . ?
O21 K1 C21 74.25(3) . 1_455 ?
O21 K1 C21 74.25(3) 4_575 4_475 ?
O21 K1 C21 86.30(3) 4_575 1_455 ?
O21 K1 C21 86.30(3) . 4_475 ?
O21 K1 C22 88.31(3) . 1_455 ?
O21 K1 C22 110.42(3) 4_575 1_455 ?
O21 K1 C22 110.42(3) . 4_475 ?
O21 K1 C22 88.31(3) 4_575 4_475 ?
O21 K1 C25 99.08(3) 4_575 . ?
O21 K1 C25 43.69(2) . . ?
O22 K1 O21 60.47(2) 4_575 4_575 ?
O22 K1 O21 60.47(2) . . ?
O22 K1 O21 113.90(3) 4_575 . ?
O22 K1 O21 113.90(3) . 4_575 ?
O22 K1 O22 149.64(4) . 4_575 ?
O22 K1 O23 122.17(8) 4_575 . ?
O22 K1 O23 63.40(8) . . ?
O22 K1 C21 91.25(3) 4_575 4_475 ?
O22 K1 C21 116.82(3) 4_575 1_455 ?
O22 K1 C21 91.25(3) . 1_455 ?
O22 K1 C21 116.82(3) . 4_475 ?
O22 K1 C22 129.17(3) 4_575 1_455 ?
O22 K1 C22 81.19(3) . 1_455 ?
O22 K1 C22 81.19(3) 4_575 4_475 ?
O22 K1 C22 129.17(3) . 4_475 ?
O22 K1 C25 155.39(3) 4_575 . ?
O22 K1 C25 23.37(2) . . ?
O22 K1 O23B 60.01(7) 4_575 . ?
O22 K1 O23B 60.01(7) . 4_575 ?
O22 K1 O23B 118.90(7) . . ?
O22 K1 O23B 118.90(7) 4_575 4_575 ?
O23 K1 O21 121.75(8) . . ?
O23 K1 O21 177.20(8) . 4_575 ?
O23 K1 C21 106.12(6) . 4_475 ?
O23 K1 C21 92.96(6) . 1_455 ?
O23 K1 C22 92.99(6) . 4_475 ?
O23 K1 C22 68.85(6) . 1_455 ?
O23 K1 C25 78.14(8) . . ?
O23 K1 O23B 62.36(5) . . ?
O23 K1 O23B 11.12(6) . 4_575 ?
C21 K1 C21 25.70(4) 4_475 1_455 ?
C21 K1 C22 42.96(3) 1_455 4_475 ?
C21 K1 C22 24.12(3) 4_475 4_475 ?
C21 K1 C22 42.96(3) 4_475 1_455 ?
C21 K1 C22 24.12(3) 1_455 1_455 ?
C21 K1 C25 96.16(3) 4_475 . ?
C21 K1 C25 71.72(3) 1_455 . ?
C22 K1 C22 47.99(4) 4_475 1_455 ?
C22 K1 C25 113.75(3) 4_475 . ?
C22 K1 C25 68.46(3) 1_455 . ?
O23B K1 O21 168.29(6) . . ?
O23B K1 O21 120.35(7) 4_575 . ?
O23B K1 O21 168.29(6) 4_575 4_575 ?
O23B K1 O21 120.35(7) . 4_575 ?
O23B K1 C21 117.23(6) 4_575 4_475 ?
O23B K1 C21 117.23(6) . 1_455 ?
O23B K1 C21 103.36(7) . 4_475 ?
O23B K1 C21 103.36(7) 4_575 1_455 ?
O23B K1 C22 103.25(6) . 1_455 ?
O23B K1 C22 103.25(6) 4_575 4_475 ?
O23B K1 C22 79.34(6) 4_575 1_455 ?
O23B K1 C22 79.34(6) . 4_475 ?
O23B K1 C25 139.33(7) . . ?
O23B K1 C25 78.13(7) 4_575 . ?
O23B K1 O23B 61.24(14) 4_575 . ?
C23 O21 K1 125.97(6) . . ?
C23 O21 C24 115.69(8) . . ?
C24 O21 K1 116.72(6) . . ?
C25 O22 K1 106.72(6) . . ?
C25 O22 C26 116.20(18) . . ?
C26 O22 K1 111.7(2) . . ?
C26B O22 K1 119.0(2) 4_575 . ?
C26B O22 C25 107.57(17) 4_575 . ?
C26B O22 C26 9.2(3) 4_575 . ?
C27 O23 K1 104.3(5) . . ?
C28 O23 K1 114.3(2) . . ?
C28 O23 C27 113.4(4) . . ?
C5 C4 C3 118.05(10) . . ?
C8 C4 C5 121.15(10) . . ?
C8 C4 C3 120.80(10) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C1 121.18(10) . . ?
C1 C6 H6 119.4 . . ?
O21 C23 C23 115.98(6) . 4_575 ?
O21 C23 C22 124.43(10) . . ?
C22 C23 C23 119.58(7) . 4_575 ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.81(10) . . ?
C6 C5 H5 119.6 . . ?
C7 C1 C6 121.09(10) . . ?
C7 C1 C2 120.98(10) . . ?
C2 C1 C6 117.92(10) . . ?
C4 C8 C11 122.04(10) . . ?
C4 C8 C12 122.85(10) . . ?
C11 C8 C12 115.10(10) . . ?
N3 C11 C8 178.73(13) . . ?
K1 C21 H21 102.3 1_655 . ?
C21 C21 K1 77.15(2) 4_575 1_655 ?
C21 C21 H21 120.0 4_575 . ?
C21 C21 C22 120.04(7) 4_575 . ?
C22 C21 K1 90.55(7) . 1_655 ?
C22 C21 H21 120.0 . . ?
C1 C7 C9 121.87(10) . . ?
C1 C7 C10 121.93(10) . . ?
C9 C7 C10 116.21(10) . . ?
K1 C22 H22 113.1 1_655 . ?
C23 C22 K1 91.57(7) . 1_655 ?
C23 C22 C21 120.37(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 K1 65.33(6) . 1_655 ?
C21 C22 H22 119.8 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.89(10) . . ?
C2 C3 H3 119.6 . . ?
N1 C9 C7 179.05(13) . . ?
N2 C10 C7 179.03(14) . . ?
K1 C25 H25A 158.1 . . ?
K1 C25 H25B 76.7 . . ?
O22 C25 K1 49.91(5) . . ?
O22 C25 H25A 109.8 . . ?
O22 C25 H25B 109.8 . . ?
O22 C25 C24 109.42(9) . . ?
H25A C25 H25B 108.2 . . ?
C24 C25 K1 87.47(6) . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.16(10) . . ?
C3 C2 H2 119.4 . . ?
O21 C24 C25 108.80(9) . . ?
O21 C24 H24A 109.9 . . ?
O21 C24 H24B 109.9 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N4 C12 C8 177.80(12) . . ?
O22 C26 H26A 109.1 . . ?
O22 C26 H26B 109.1 . . ?
O22 C26 C27 112.6(6) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
O23 C27 C26 105.9(6) . . ?
O23 C27 H27A 110.6 . . ?
O23 C27 H27B 110.6 . . ?
C26 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
H28A C28B H28B 108.5 . . ?
C28 C28B H28A 110.1 . . ?
C28 C28B H28B 110.1 . . ?
O23B C28B H28A 110.1 . . ?
O23B C28B H28B 110.1 . . ?
O23B C28B C28 107.8(2) . . ?
O23 C28 C28B 112.8(2) . . ?
O23 C28 H28C 109.0 . . ?
O23 C28 H28D 109.0 . . ?
C28B C28 H28C 109.0 . . ?
C28B C28 H28D 109.0 . . ?
H28C C28 H28D 107.8 . . ?
C28B O23B K1 112.8(2) . . ?
C27B O23B K1 112.3(5) . . ?
C27B O23B C28B 114.2(4) . . ?
O22 C26B H26C 111.0 4_575 . ?
O22 C26B H26D 111.0 4_575 . ?
O22 C26B C27B 103.6(6) 4_575 . ?
H26C C26B H26D 109.0 . . ?
C27B C26B H26C 111.0 . . ?
C27B C26B H26D 111.0 . . ?
O23B C27B C26B 109.6(7) . . ?
O23B C27B H27C 109.7 . . ?
O23B C27B H27D 109.7 . . ?
C26B C27B H27C 109.7 . . ?
C26B C27B H27D 109.7 . . ?
H27C C27B H27D 108.2 . . ?

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
K1 O21 C23 C23 6.60(8) . . . 4_575 ?
K1 O21 C23 C22 -174.18(8) . . . . ?
K1 O21 C24 C25 -20.55(11) . . . . ?
K1 O22 C25 C24 -69.03(9) . . . . ?
K1 O22 C26 C27 31.5(6) . . . . ?
K1 O23 C27 C26 67.1(7) . . . . ?
K1 O23 C28 C28B 40.5(3) . . . . ?
K1 C21 C22 C23 -76.45(10) 1_655 . . . ?
K1 C25 C24 O21 14.86(8) . . . . ?
K1 O23B C27B C26B -55.2(9) . . . . ?
O21 C23 C22 K1 119.71(10) . . . 1_655 ?
O21 C23 C22 C21 -178.19(10) . . . . ?
O22 C25 C24 O21 60.51(12) . . . . ?
O22 C26 C27 O23 -69.8(8) . . . . ?
O22 C26B C27B O23B 66.4(8) 4_575 . . . ?
C4 C3 C2 C1 0.27(17) . . . . ?
C6 C1 C7 C9 4.20(17) . . . . ?
C6 C1 C7 C10 -176.17(11) . . . . ?
C6 C1 C2 C3 -0.28(16) . . . . ?
C23 O21 C24 C25 173.04(9) . . . . ?
C23 C23 C22 K1 -61.10(5) 4_575 . . 1_655 ?
C23 C23 C22 C21 1.00(13) 4_575 . . . ?
C5 C4 C8 C11 -179.37(10) . . . . ?
C5 C4 C8 C12 -0.70(17) . . . . ?
C5 C4 C3 C2 -0.07(16) . . . . ?
C5 C6 C1 C7 -178.87(11) . . . . ?
C5 C6 C1 C2 0.08(16) . . . . ?
C1 C6 C5 C4 0.12(17) . . . . ?
C8 C4 C5 C6 179.75(11) . . . . ?
C8 C4 C3 C2 -179.95(11) . . . . ?
C21 C21 C22 K1 75.44(4) 4_575 . . 1_655 ?
C21 C21 C22 C23 -1.00(13) 4_575 . . . ?
C7 C1 C2 C3 178.67(11) . . . . ?
C3 C4 C5 C6 -0.13(16) . . . . ?
C3 C4 C8 C11 0.51(17) . . . . ?
C3 C4 C8 C12 179.18(10) . . . . ?
C25 O22 C26 C27 154.2(4) . . . . ?
C2 C1 C7 C9 -174.72(11) . . . . ?
C2 C1 C7 C10 4.91(17) . . . . ?
C24 O21 C23 C23 171.58(7) . . . 4_575 ?
C24 O21 C23 C22 -9.20(15) . . . . ?
C26 O22 C25 K1 -125.3(3) . . . . ?
C26 O22 C25 C24 165.7(3) . . . . ?
C27 O23 C28 C28B -78.9(6) . . . . ?
C28B O23B C27B C26B 174.8(6) . . . . ?
C28 O23 C27 C26 -167.9(5) . . . . ?
C28 C28B O23B K1 51.7(3) . . . . ?
C28 C28B O23B C27B -178.5(6) . . . . ?
O23B C28B C28 O23 -62.7(3) . . . . ?
C26B O22 C25 K1 -128.7(3) 4_575 . . . ?
C26B O22 C25 C24 162.3(3) 4_575 . . . ?
C26B O22 C26 C27 175(4) 4_575 . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.283
_oxdiff_exptl_absorpt_empirical_full_min 0.595
####################################################################### 
# 
# 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_MCG4_dibenzo18c6
_database_code_depnum_ccdc_archive 'CCDC 2119877'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;


#2013by017p

_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H24 K O6, 2(C12 H4 N4)'
_chemical_formula_sum            'C44 H32 K N8 O6'
_chemical_formula_weight         807.87
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8459(3)
_cell_length_b                   14.5336(4)
_cell_length_c                   17.8334(4)
_cell_angle_alpha                96.6200(10)
_cell_angle_beta                 93.222(2)
_cell_angle_gamma                101.779(2)
_cell_volume                     1970.77(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8496
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.940
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6598
_reflns_number_total             8943
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.166
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_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
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_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_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 . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_MCG2_222cryptand
_database_code_depnum_ccdc_archive 'CCDC 2119875'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;


#2011pnh0073b

_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H36 K N2 O6), 5(C12 H4 N4)'
_chemical_formula_sum            'C96 H92 K2 N24 O12'
_chemical_formula_weight         1852.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H92 K2 N24 O12'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0104(2)
_cell_length_b                   36.7367(11)
_cell_length_c                   15.8116(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.291(3)
_cell_angle_gamma                90
_cell_volume                     4604.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6030
_cell_measurement_theta_min      2.5480
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31491
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  21.00   1.00   80.00    --  -20.00 -70.00 135.00  131
  2  ω   -110.00 -40.00   1.00   80.00    --  -20.00 -70.00 315.00   70
  3  ω    -87.00   3.00   1.00   80.00    --  -20.00  15.00 135.00   90
  4  ω    -80.00 -20.00   1.00   80.00    --  -20.00 -15.00 180.00   60
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246233000
_diffrn_orient_matrix_UB_12      -0.0161118000
_diffrn_orient_matrix_UB_13      -0.0232509000
_diffrn_orient_matrix_UB_21      -0.0344612000
_diffrn_orient_matrix_UB_22      0.0106448000
_diffrn_orient_matrix_UB_23      -0.0357006000
_diffrn_orient_matrix_UB_31      0.0788387000
_diffrn_orient_matrix_UB_32      -0.0003576000
_diffrn_orient_matrix_UB_33      -0.0154328000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5909
_reflns_number_total             10319
_reflns_odcompleteness_completeness 97.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.017
_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)+(0.0719P)²+0.9016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C22(H22), C23(H23), C25(H25), C26(H26),
 C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.36738(8) 0.22968(2) 0.81298(4) 0.02122(17) Uani 1 1 d . . . . .
C1 C 0.3774(4) 0.07206(8) 1.18232(16) 0.0169(6) Uani 1 1 d . . . . .
C2 C 0.4479(4) 0.03627(8) 1.18176(16) 0.0173(6) Uani 1 1 d . . . . .
H2 H 0.563545 0.033558 1.175721 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3535(4) 0.00613(8) 1.18966(16) 0.0176(6) Uani 1 1 d . . . . .
H3 H 0.404303 -0.017209 1.188760 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1789(4) 0.00880(8) 1.19931(16) 0.0165(6) Uani 1 1 d . . . . .
C5 C 0.1092(4) 0.04474(8) 1.20157(16) 0.0168(6) Uani 1 1 d . . . . .
H5 H -0.005701 0.047457 1.208972 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2037(3) 0.07506(8) 1.19338(16) 0.0168(6) Uani 1 1 d . . . . .
H6 H 0.153664 0.098443 1.195037 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4761(4) 0.10288(8) 1.17082(17) 0.0178(6) Uani 1 1 d . . . . .
C8 C 0.0808(4) -0.02223(8) 1.20672(16) 0.0170(6) Uani 1 1 d . . . . .
C9 C 0.4107(4) 0.13916(8) 1.16981(18) 0.0196(7) Uani 1 1 d . . . . .
C10 C 0.6477(4) 0.09981(8) 1.15660(17) 0.0198(7) Uani 1 1 d . . . . .
C11 C 0.1469(4) -0.05830(8) 1.20373(16) 0.0178(6) Uani 1 1 d . . . . .
C12 C -0.0939(4) -0.02049(8) 1.21556(16) 0.0183(7) Uani 1 1 d . . . . .
N1 N 0.3628(3) 0.16878(7) 1.16862(16) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.7864(3) 0.09842(7) 1.14508(16) 0.0265(6) Uani 1 1 d . . . . .
N3 N 0.1970(3) -0.08775(7) 1.20207(16) 0.0264(6) Uani 1 1 d . . . . .
N4 N -0.2357(3) -0.02018(7) 1.22279(16) 0.0262(6) Uani 1 1 d . . . . .
C21 C 0.6670(4) -0.03097(8) 0.60702(15) 0.0175(6) Uani 1 1 d . . . . .
C22 C 0.5889(4) 0.00445(8) 0.60537(16) 0.0175(6) Uani 1 1 d . . . . .
H22 H 0.471775 0.006215 0.608861 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6793(4) 0.03528(8) 0.59895(15) 0.0174(6) Uani 1 1 d . . . . .
H23 H 0.623880 0.058192 0.597193 0.021 Uiso 1 1 calc R U . . .
C24 C 0.8563(4) 0.03398(8) 0.59475(16) 0.0185(7) Uani 1 1 d . . . . .
C25 C 0.9352(4) -0.00136(8) 0.59808(15) 0.0172(6) Uani 1 1 d . . . . .
H25 H 1.052917 -0.003010 0.596180 0.021 Uiso 1 1 calc R U . . .
C26 C 0.8453(4) -0.03227(8) 0.60387(16) 0.0164(6) Uani 1 1 d . . . . .
H26 H 0.900961 -0.055154 0.605873 0.020 Uiso 1 1 calc R U . . .
C27 C 0.5739(4) -0.06256(8) 0.61203(16) 0.0178(6) Uani 1 1 d . . . . .
C28 C 0.9487(4) 0.06559(8) 0.58725(16) 0.0173(6) Uani 1 1 d . . . . .
C29 C 0.6485(4) -0.09817(9) 0.61075(18) 0.0218(7) Uani 1 1 d . . . . .
C30 C 0.3972(4) -0.06209(8) 0.61665(17) 0.0196(7) Uani 1 1 d . . . . .
C31 C 0.8695(4) 0.10084(9) 0.58226(17) 0.0205(7) Uani 1 1 d . . . . .
C32 C 1.1263(4) 0.06524(8) 0.58394(16) 0.0201(7) Uani 1 1 d . . . . .
N21 N 0.7047(4) -0.12693(7) 0.60954(17) 0.0324(7) Uani 1 1 d . . . . .
N22 N 0.2534(3) -0.06230(7) 0.62050(16) 0.0287(6) Uani 1 1 d . . . . .
N23 N 0.8084(3) 0.12918(7) 0.57827(16) 0.0299(6) Uani 1 1 d . . . . .
N24 N 1.2698(3) 0.06545(7) 0.58202(15) 0.0250(6) Uani 1 1 d . . . . .
C41 C 0.0956(4) 0.03214(8) 0.99147(16) 0.0168(6) Uani 1 1 d . . . . .
C42 C 0.1689(4) -0.00379(8) 0.98744(16) 0.0183(6) Uani 1 1 d . . . . .
H42 H 0.283596 -0.005933 0.979110 0.022 Uiso 1 1 calc R U . . .
C43 C 0.0783(4) -0.03422(8) 0.99522(15) 0.0175(6) Uani 1 1 d . . . . .
H43 H 0.129847 -0.057367 0.991868 0.021 Uiso 1 1 calc R U . . .
C44 C 0.1905(4) 0.06311(8) 0.98447(16) 0.0182(6) Uani 1 1 d . . . . .
C45 C 0.1217(4) 0.09925(9) 0.98871(17) 0.0210(7) Uani 1 1 d . . . . .
C46 C 0.3652(4) 0.06074(8) 0.97384(16) 0.0196(7) Uani 1 1 d . . . . .
N41 N 0.0683(3) 0.12817(7) 0.99168(16) 0.0294(6) Uani 1 1 d . . . . .
N42 N 0.5052(3) 0.05851(7) 0.96658(15) 0.0247(6) Uani 1 1 d . . . . .
C51 C 0.1734(4) 0.31442(9) 0.8968(2) 0.0309(8) Uani 1 1 d . . . . .
H51A H 0.142391 0.340225 0.885455 0.037 Uiso 1 1 calc R U . . .
H51B H 0.186412 0.310509 0.959401 0.037 Uiso 1 1 calc R U . . .
C52 C 0.0335(4) 0.29020(9) 0.8536(2) 0.0326(8) Uani 1 1 d . . . . .
H52A H -0.075938 0.297922 0.869814 0.039 Uiso 1 1 calc R U . . .
H52B H 0.026493 0.292247 0.790743 0.039 Uiso 1 1 calc R U . . .
C53 C -0.0682(4) 0.22867(11) 0.8516(2) 0.0421(9) Uani 1 1 d . . . . .
H53A H -0.175977 0.240104 0.860905 0.051 Uiso 1 1 calc R U . . .
H53B H -0.052860 0.206454 0.887325 0.051 Uiso 1 1 calc R U . . .
C54 C -0.0794(4) 0.21815(10) 0.7610(2) 0.0401(9) Uani 1 1 d . . . . .
H54A H -0.181482 0.203036 0.745169 0.048 Uiso 1 1 calc R U . . .
H54B H -0.091985 0.240369 0.725260 0.048 Uiso 1 1 calc R U . . .
C55 C 0.0645(4) 0.16063(8) 0.76793(18) 0.0244(7) Uani 1 1 d . . . . .
H55A H -0.048779 0.149892 0.750991 0.029 Uiso 1 1 calc R U . . .
H55B H 0.094466 0.158314 0.830660 0.029 Uiso 1 1 calc R U . . .
C56 C 0.1927(4) 0.14129(8) 0.72331(18) 0.0237(7) Uani 1 1 d . . . . .
H56A H 0.179712 0.114690 0.730025 0.028 Uiso 1 1 calc R U . . .
H56B H 0.170447 0.146931 0.661480 0.028 Uiso 1 1 calc R U . . .
C57 C 0.4801(4) 0.14711(8) 0.69136(17) 0.0218(7) Uani 1 1 d . . . . .
H57A H 0.459097 0.122854 0.664666 0.026 Uiso 1 1 calc R U . . .
H57B H 0.598911 0.147688 0.719371 0.026 Uiso 1 1 calc R U . . .
C58 C 0.4563(4) 0.17565(8) 0.62244(17) 0.0218(7) Uani 1 1 d . . . . .
H58A H 0.530181 0.170300 0.578893 0.026 Uiso 1 1 calc R U . . .
H58B H 0.337828 0.175555 0.594024 0.026 Uiso 1 1 calc R U . . .
C59 C 0.4844(4) 0.23864(8) 0.59622(17) 0.0232(7) Uani 1 1 d . . . . .
H59A H 0.366238 0.240510 0.567772 0.028 Uiso 1 1 calc R U . . .
H59B H 0.556452 0.232534 0.552346 0.028 Uiso 1 1 calc R U . . .
C60 C 0.5394(4) 0.27423(8) 0.63757(18) 0.0224(7) Uani 1 1 d . . . . .
H60A H 0.655889 0.272001 0.668001 0.027 Uiso 1 1 calc R U . . .
H60B H 0.538519 0.293296 0.593268 0.027 Uiso 1 1 calc R U . . .
C61 C 0.4790(4) 0.31852(8) 0.7370(2) 0.0289(8) Uani 1 1 d . . . . .
H61A H 0.489854 0.337204 0.693042 0.035 Uiso 1 1 calc R U . . .
H61B H 0.589970 0.315770 0.773184 0.035 Uiso 1 1 calc R U . . .
C62 C 0.3479(4) 0.33023(9) 0.7914(2) 0.0312(8) Uani 1 1 d . . . . .
H62A H 0.373994 0.355358 0.811697 0.037 Uiso 1 1 calc R U . . .
H62B H 0.236391 0.330723 0.755057 0.037 Uiso 1 1 calc R U . . .
C63 C 0.4800(4) 0.31360(8) 0.93489(19) 0.0268(7) Uani 1 1 d . . . . .
H63A H 0.467109 0.338053 0.959465 0.032 Uiso 1 1 calc R U . . .
H63B H 0.586296 0.313470 0.909819 0.032 Uiso 1 1 calc R U . . .
C64 C 0.4919(4) 0.28578(9) 1.00518(19) 0.0266(7) Uani 1 1 d . . . . .
H64A H 0.571732 0.294275 1.054952 0.032 Uiso 1 1 calc R U . . .
H64B H 0.379993 0.282437 1.023651 0.032 Uiso 1 1 calc R U . . .
C65 C 0.5443(4) 0.22336(9) 1.03563(18) 0.0262(7) Uani 1 1 d . . . . .
H65A H 0.426255 0.218601 1.044120 0.031 Uiso 1 1 calc R U . . .
H65B H 0.608998 0.230547 1.091259 0.031 Uiso 1 1 calc R U . . .
C66 C 0.6195(4) 0.18976(9) 1.00305(17) 0.0256(7) Uani 1 1 d . . . . .
H66A H 0.734137 0.195056 0.989765 0.031 Uiso 1 1 calc R U . . .
H66B H 0.628443 0.170402 1.047033 0.031 Uiso 1 1 calc R U . . .
C67 C 0.5741(4) 0.14575(8) 0.89134(18) 0.0235(7) Uani 1 1 d . . . . .
H67A H 0.616976 0.128298 0.937050 0.028 Uiso 1 1 calc R U . . .
H67B H 0.667445 0.151931 0.859144 0.028 Uiso 1 1 calc R U . . .
C68 C 0.4300(4) 0.12899(8) 0.83221(18) 0.0241(7) Uani 1 1 d . . . . .
H68A H 0.466913 0.105174 0.812153 0.029 Uiso 1 1 calc R U . . .
H68B H 0.335277 0.124442 0.864692 0.029 Uiso 1 1 calc R U . . .
N51 N 0.3362(3) 0.30681(7) 0.86603(15) 0.0242(6) Uani 1 1 d . . . . .
N52 N 0.3689(3) 0.15178(6) 0.75704(14) 0.0197(6) Uani 1 1 d . . . . .
O51 O 0.0681(3) 0.25360(6) 0.87936(13) 0.0303(5) Uani 1 1 d . . . . .
O52 O 0.0645(3) 0.19835(6) 0.74313(14) 0.0304(5) Uani 1 1 d . . . . .
O53 O 0.4977(2) 0.21069(5) 0.65994(11) 0.0211(5) Uani 1 1 d . . . . .
O54 O 0.4281(3) 0.28434(6) 0.69661(12) 0.0242(5) Uani 1 1 d . . . . .
O55 O 0.5492(3) 0.25192(5) 0.97485(12) 0.0238(5) Uani 1 1 d . . . . .
O56 O 0.5136(3) 0.17802(6) 0.92798(12) 0.0248(5) 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
K1 N51 2.976(3) . ?
K1 N52 2.996(2) . ?
K1 O51 2.889(2) . ?
K1 O52 2.767(2) . ?
K1 O53 2.857(2) . ?
K1 O54 2.813(2) . ?
K1 O55 2.875(2) . ?
K1 O56 2.769(2) . ?
C1 C2 1.431(4) . ?
C1 C6 1.432(4) . ?
C1 C7 1.407(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.432(4) . ?
C4 C5 1.436(4) . ?
C4 C8 1.399(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.431(4) . ?
C7 C10 1.429(4) . ?
C8 C11 1.431(4) . ?
C8 C12 1.427(4) . ?
C9 N1 1.153(4) . ?
C10 N2 1.153(4) . ?
C11 N3 1.155(4) . ?
C12 N4 1.159(4) . ?
C21 C22 1.442(4) . ?
C21 C26 1.437(4) . ?
C21 C27 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.356(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.430(4) . ?
C24 C25 1.441(4) . ?
C24 C28 1.391(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.355(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.440(4) . ?
C27 C30 1.427(4) . ?
C28 C31 1.439(4) . ?
C28 C32 1.432(4) . ?
C29 N21 1.150(4) . ?
C30 N22 1.162(4) . ?
C31 N23 1.148(4) . ?
C32 N24 1.154(4) . ?
C41 C42 1.450(4) . ?
C41 C43 1.440(4) 3_557 ?
C41 C44 1.382(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.348(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.443(4) . ?
C44 C46 1.436(4) . ?
C45 N41 1.149(4) . ?
C46 N42 1.147(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.515(5) . ?
C51 N51 1.483(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O51 1.421(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.474(5) . ?
C53 O51 1.444(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 O52 1.425(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.505(4) . ?
C55 O52 1.440(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 N52 1.486(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.504(4) . ?
C57 N52 1.473(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 O53 1.436(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.499(4) . ?
C59 O53 1.432(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 O54 1.429(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.512(4) . ?
C61 O54 1.441(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 N51 1.475(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.503(4) . ?
C63 N51 1.487(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O55 1.432(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.497(4) . ?
C65 O55 1.427(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 O56 1.423(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.508(4) . ?
C67 O56 1.434(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 N52 1.479(3) . ?

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
N51 K1 N52 175.46(7) . . ?
O51 K1 N51 60.01(7) . . ?
O51 K1 N52 115.89(7) . . ?
O52 K1 N51 113.83(7) . . ?
O52 K1 N52 61.68(6) . . ?
O52 K1 O51 62.99(6) . . ?
O52 K1 O53 88.10(6) . . ?
O52 K1 O54 105.08(6) . . ?
O52 K1 O55 140.90(7) . . ?
O52 K1 O56 103.93(6) . . ?
O53 K1 N51 121.80(6) . . ?
O53 K1 N52 59.94(6) . . ?
O53 K1 O51 143.68(6) . . ?
O53 K1 O55 128.56(6) . . ?
O54 K1 N51 62.23(6) . . ?
O54 K1 N52 118.71(6) . . ?
O54 K1 O51 104.56(6) . . ?
O54 K1 O53 60.09(6) . . ?
O54 K1 O55 105.43(6) . . ?
O55 K1 N51 62.02(6) . . ?
O55 K1 N52 120.75(6) . . ?
O55 K1 O51 86.02(6) . . ?
O56 K1 N51 120.82(6) . . ?
O56 K1 N52 61.30(6) . . ?
O56 K1 O51 105.35(6) . . ?
O56 K1 O53 102.54(6) . . ?
O56 K1 O54 145.30(7) . . ?
O56 K1 O55 59.87(6) . . ?
C2 C1 C6 117.5(3) . . ?
C7 C1 C2 120.6(3) . . ?
C7 C1 C6 121.8(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.1(3) . . ?
C8 C4 C3 121.5(3) . . ?
C8 C4 C5 121.4(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C7 C9 122.6(3) . . ?
C1 C7 C10 121.8(3) . . ?
C10 C7 C9 115.5(3) . . ?
C4 C8 C11 122.4(3) . . ?
C4 C8 C12 122.8(3) . . ?
C12 C8 C11 114.7(3) . . ?
N1 C9 C7 177.9(3) . . ?
N2 C10 C7 178.0(3) . . ?
N3 C11 C8 178.3(3) . . ?
N4 C12 C8 178.0(3) . . ?
C26 C21 C22 117.4(3) . . ?
C27 C21 C22 121.4(3) . . ?
C27 C21 C26 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 117.4(3) . . ?
C28 C24 C23 121.3(3) . . ?
C28 C24 C25 121.3(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C27 C29 122.1(3) . . ?
C21 C27 C30 122.5(3) . . ?
C30 C27 C29 115.3(3) . . ?
C24 C28 C31 121.4(3) . . ?
C24 C28 C32 122.6(3) . . ?
C32 C28 C31 116.0(3) . . ?
N21 C29 C27 178.6(3) . . ?
N22 C30 C27 178.9(3) . . ?
N23 C31 C28 179.1(3) . . ?
N24 C32 C28 178.9(3) . . ?
C43 C41 C42 117.5(3) 3_557 . ?
C44 C41 C42 121.0(3) . . ?
C44 C41 C43 121.5(3) . 3_557 ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42 119.2 . . ?
C41 C43 H43 119.5 3_557 . ?
C42 C43 C41 120.9(3) . 3_557 ?
C42 C43 H43 119.5 . . ?
C41 C44 C45 122.4(3) . . ?
C41 C44 C46 121.1(3) . . ?
C46 C44 C45 116.5(3) . . ?
N41 C45 C44 179.2(3) . . ?
N42 C46 C44 178.9(3) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
N51 C51 H51A 109.3 . . ?
N51 C51 H51B 109.3 . . ?
N51 C51 C52 111.7(3) . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
O51 C52 C51 109.0(3) . . ?
O51 C52 H52A 109.9 . . ?
O51 C52 H52B 109.9 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
O51 C53 H53A 108.9 . . ?
O51 C53 H53B 108.9 . . ?
O51 C53 C54 113.5(3) . . ?
C53 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O52 C54 C53 112.9(3) . . ?
O52 C54 H54A 109.0 . . ?
O52 C54 H54B 109.0 . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 . . ?
O52 C55 H55A 110.2 . . ?
O52 C55 H55B 110.2 . . ?
O52 C55 C56 107.4(2) . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
N52 C56 C55 112.7(2) . . ?
N52 C56 H56A 109.0 . . ?
N52 C56 H56B 109.0 . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
N52 C57 H57A 108.8 . . ?
N52 C57 H57B 108.8 . . ?
N52 C57 C58 113.8(2) . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
O53 C58 C57 109.2(2) . . ?
O53 C58 H58A 109.8 . . ?
O53 C58 H58B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
O53 C59 H59A 109.8 . . ?
O53 C59 H59B 109.8 . . ?
O53 C59 C60 109.3(2) . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
O54 C60 C59 109.9(2) . . ?
O54 C60 H60A 109.7 . . ?
O54 C60 H60B 109.7 . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
O54 C61 H61A 109.9 . . ?
O54 C61 H61B 109.9 . . ?
O54 C61 C62 108.9(3) . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
N51 C62 C61 114.7(3) . . ?
N51 C62 H62A 108.6 . . ?
N51 C62 H62B 108.6 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
N51 C63 H63A 109.0 . . ?
N51 C63 H63B 109.0 . . ?
N51 C63 C64 112.8(2) . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
O55 C64 C63 109.4(2) . . ?
O55 C64 H64A 109.8 . . ?
O55 C64 H64B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
O55 C65 H65A 109.9 . . ?
O55 C65 H65B 109.9 . . ?
O55 C65 C66 108.8(2) . . ?
C65 C66 H66A 110.0 . . ?
C65 C66 H66B 110.0 . . ?
H66A C66 H66B 108.4 . . ?
O56 C66 C65 108.4(2) . . ?
O56 C66 H66A 110.0 . . ?
O56 C66 H66B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
O56 C67 H67A 110.0 . . ?
O56 C67 H67B 110.0 . . ?
O56 C67 C68 108.4(2) . . ?
C67 C68 H68A 108.8 . . ?
C67 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
N52 C68 C67 113.7(2) . . ?
N52 C68 H68A 108.8 . . ?
N52 C68 H68B 108.8 . . ?
C51 N51 K1 112.67(18) . . ?
C51 N51 C63 110.6(2) . . ?
C62 N51 K1 108.19(18) . . ?
C62 N51 C51 108.3(2) . . ?
C62 N51 C63 110.9(2) . . ?
C63 N51 K1 106.16(17) . . ?
C56 N52 K1 108.04(17) . . ?
C57 N52 K1 110.37(16) . . ?
C57 N52 C56 110.9(2) . . ?
C57 N52 C68 109.7(2) . . ?
C68 N52 K1 108.58(16) . . ?
C68 N52 C56 109.2(2) . . ?
C52 O51 K1 108.75(18) . . ?
C52 O51 C53 113.9(3) . . ?
C53 O51 K1 109.11(18) . . ?
C54 O52 K1 113.35(18) . . ?
C54 O52 C55 113.9(3) . . ?
C55 O52 K1 109.03(16) . . ?
C58 O53 K1 118.54(16) . . ?
C59 O53 K1 114.95(16) . . ?
C59 O53 C58 111.3(2) . . ?
C60 O54 K1 115.12(16) . . ?
C60 O54 C61 110.7(2) . . ?
C61 O54 K1 113.35(16) . . ?
C64 O55 K1 113.53(16) . . ?
C65 O55 K1 109.33(16) . . ?
C65 O55 C64 111.8(2) . . ?
C66 O56 K1 119.01(17) . . ?
C66 O56 C67 113.1(2) . . ?
C67 O56 K1 115.90(15) . . ?

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
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
C2 C1 C7 C9 179.2(2) . . . . ?
C2 C1 C7 C10 1.2(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C2 C3 C4 C8 179.4(2) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C3 C4 C8 C11 -1.1(4) . . . . ?
C3 C4 C8 C12 -179.4(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C5 C4 C8 C11 179.3(2) . . . . ?
C5 C4 C8 C12 1.0(4) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C6 C1 C7 C9 0.3(4) . . . . ?
C6 C1 C7 C10 -177.6(2) . . . . ?
C7 C1 C2 C3 -177.6(2) . . . . ?
C7 C1 C6 C5 177.8(2) . . . . ?
C8 C4 C5 C6 -179.2(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C21 C26 C25 -1.1(4) . . . . ?
C22 C21 C27 C29 177.8(2) . . . . ?
C22 C21 C27 C30 -0.6(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C22 C23 C24 C28 179.3(2) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C23 C24 C28 C31 -0.8(4) . . . . ?
C23 C24 C28 C32 179.2(2) . . . . ?
C24 C25 C26 C21 -0.1(4) . . . . ?
C25 C24 C28 C31 178.8(2) . . . . ?
C25 C24 C28 C32 -1.2(4) . . . . ?
C26 C21 C22 C23 1.6(4) . . . . ?
C26 C21 C27 C29 -2.6(4) . . . . ?
C26 C21 C27 C30 179.0(2) . . . . ?
C27 C21 C22 C23 -178.8(2) . . . . ?
C27 C21 C26 C25 179.3(2) . . . . ?
C28 C24 C25 C26 -178.8(2) . . . . ?
C41 C42 C43 C41 -0.5(4) . . . 3_557 ?
C42 C41 C44 C45 -179.6(2) . . . . ?
C42 C41 C44 C46 -0.6(4) . . . . ?
C43 C41 C42 C43 0.4(4) 3_557 . . . ?
C43 C41 C44 C45 -1.0(4) 3_557 . . . ?
C43 C41 C44 C46 178.1(2) 3_557 . . . ?
C44 C41 C42 C43 179.2(2) . . . . ?
C51 C52 O51 K1 -66.3(3) . . . . ?
C51 C52 O51 C53 171.8(3) . . . . ?
C52 C51 N51 K1 -30.0(3) . . . . ?
C52 C51 N51 C62 89.6(3) . . . . ?
C52 C51 N51 C63 -148.7(3) . . . . ?
C53 C54 O52 K1 -46.9(4) . . . . ?
C53 C54 O52 C55 78.6(4) . . . . ?
C54 C53 O51 K1 -43.7(3) . . . . ?
C54 C53 O51 C52 78.0(4) . . . . ?
C55 C56 N52 K1 -32.4(3) . . . . ?
C55 C56 N52 C57 -153.4(2) . . . . ?
C55 C56 N52 C68 85.6(3) . . . . ?
C56 C55 O52 K1 -68.4(2) . . . . ?
C56 C55 O52 C54 164.0(2) . . . . ?
C57 C58 O53 K1 -46.0(3) . . . . ?
C57 C58 O53 C59 177.4(2) . . . . ?
C58 C57 N52 K1 -45.8(3) . . . . ?
C58 C57 N52 C56 73.9(3) . . . . ?
C58 C57 N52 C68 -165.4(2) . . . . ?
C59 C60 O54 K1 49.8(3) . . . . ?
C59 C60 O54 C61 180.0(2) . . . . ?
C60 C59 O53 K1 45.3(3) . . . . ?
C60 C59 O53 C58 -176.4(2) . . . . ?
C61 C62 N51 K1 -40.6(3) . . . . ?
C61 C62 N51 C51 -163.0(3) . . . . ?
C61 C62 N51 C63 75.4(3) . . . . ?
C62 C61 O54 K1 -55.1(3) . . . . ?
C62 C61 O54 C60 173.8(2) . . . . ?
C63 C64 O55 K1 -48.9(3) . . . . ?
C63 C64 O55 C65 -173.2(2) . . . . ?
C64 C63 N51 K1 -51.9(3) . . . . ?
C64 C63 N51 C51 70.6(3) . . . . ?
C64 C63 N51 C62 -169.2(3) . . . . ?
C65 C66 O56 K1 38.9(3) . . . . ?
C65 C66 O56 C67 -179.9(2) . . . . ?
C66 C65 O55 K1 58.2(3) . . . . ?
C66 C65 O55 C64 -175.2(2) . . . . ?
C67 C68 N52 K1 -39.9(3) . . . . ?
C67 C68 N52 C56 -157.4(3) . . . . ?
C67 C68 N52 C57 80.8(3) . . . . ?
C68 C67 O56 K1 -55.9(3) . . . . ?
C68 C67 O56 C66 161.6(2) . . . . ?
N51 C51 C52 O51 66.6(3) . . . . ?
N51 C63 C64 O55 72.1(3) . . . . ?
N52 C57 C58 O53 62.4(3) . . . . ?
O51 C53 C54 O52 64.1(4) . . . . ?
O52 C55 C56 N52 69.7(3) . . . . ?
O53 C59 C60 O54 -63.5(3) . . . . ?
O54 C61 C62 N51 67.0(3) . . . . ?
O55 C65 C66 O56 -65.7(3) . . . . ?
O56 C67 C68 N52 65.3(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.505
_oxdiff_exptl_absorpt_empirical_full_min 0.353
####################################################################### 
# 
# 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_MCG5_dicyclohexano18c6
_database_code_depnum_ccdc_archive 'CCDC 2119878'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;

#2013by020

_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H44 K N8 O6, C12 H4 N4'
_chemical_formula_sum            'C56 H48 K N12 O6'
_chemical_formula_weight         1024.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H50N10O12K
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9514(2)
_cell_length_b                   9.9644(3)
_cell_length_c                   16.7703(4)
_cell_angle_alpha                87.136(2)
_cell_angle_beta                 79.011(2)
_cell_angle_gamma                80.148(3)
_cell_volume                     1284.91(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14379
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9420
_cell_measurement_theta_min      2.6200
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             535
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16871
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  73.00   1.00   10.00    --  -17.00  72.00   0.00  108
  2  ω    -69.00  20.00   1.00   10.00    --  -17.00 -72.00-120.00   89
  3  ω    -64.00  22.00   1.00   10.00    --  -17.00 -72.00  60.00   86
  4  ω    -54.00   8.00   1.00   10.00    --  -17.00   0.00  30.00   62
  5  ω    -32.00 -12.00   1.00   10.00    --  -17.00  54.00-150.00   20
  6  ω    -31.00  73.00   1.00   10.00    --  -17.00  72.00  30.00  104
  7  ω    -69.00  22.00   1.00   10.00    --  -17.00 -72.00 -90.00   91
  8  ω    -66.00 -45.00   1.00   10.00    --  -17.00 -72.00  90.00   21
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0128030000
_diffrn_orient_matrix_UB_12      -0.0721544000
_diffrn_orient_matrix_UB_13      0.0029992000
_diffrn_orient_matrix_UB_21      0.0171445000
_diffrn_orient_matrix_UB_22      -0.0037238000
_diffrn_orient_matrix_UB_23      -0.0429856000
_diffrn_orient_matrix_UB_31      0.0896115000
_diffrn_orient_matrix_UB_32      -0.0012229000
_diffrn_orient_matrix_UB_33      -0.0004018000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5173
_reflns_number_total             5852
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.053
_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)+(0.0528P)²+0.3995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_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:
 C304(H304), C309(H309)
2.b Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C305(H30G,H30H), C306(H30I,
 H30J), C307(H30K,H30L), C308(H30M,H30N), C310(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C105(H105), C106(H106), C202(H202), C206(H206)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
K1 K 0.000000 0.500000 0.500000 0.02039(10) Uani 1 2 d S . P . .
O301 O -0.30003(11) 0.68014(9) 0.48709(5) 0.02217(19) Uani 1 1 d . . . . .
O302 O -0.18426(11) 0.46226(9) 0.38148(5) 0.02207(19) Uani 1 1 d . . . . .
O303 O 0.07679(11) 0.25495(9) 0.40750(5) 0.02188(19) Uani 1 1 d . . . . .
N101 N 0.20432(15) 0.60784(13) 0.35146(7) 0.0292(3) Uani 1 1 d . . . . .
N102 N -0.19133(13) 0.63699(12) 0.19880(6) 0.0249(2) Uani 1 1 d . . . . .
N103 N 0.51574(15) 0.71272(12) -0.21758(7) 0.0284(2) Uani 1 1 d . . . . .
N104 N 0.93952(14) 0.67572(12) -0.07812(7) 0.0264(2) Uani 1 1 d . . . . .
C101 C 0.25297(14) 0.63409(11) 0.13661(7) 0.0154(2) Uani 1 1 d . . . . .
C102 C 0.20050(14) 0.64923(11) 0.05888(7) 0.0157(2) Uani 1 1 d . . . . .
H102 H 0.081887 0.651311 0.056032 0.019 Uiso 1 1 calc R U . . .
C103 C 0.31713(14) 0.66063(11) -0.01057(7) 0.0154(2) Uani 1 1 d . . . . .
H103 H 0.278979 0.670666 -0.061210 0.018 Uiso 1 1 calc R U . . .
C104 C 0.49750(14) 0.65771(11) -0.00859(7) 0.0146(2) Uani 1 1 d . . . . .
C105 C 0.55031(14) 0.64042(11) 0.06903(7) 0.0156(2) Uani 1 1 d . . . . .
H105 H 0.669336 0.636243 0.071772 0.019 Uiso 1 1 calc R U . . .
C106 C 0.43339(14) 0.62991(11) 0.13856(7) 0.0157(2) Uani 1 1 d . . . . .
H106 H 0.471558 0.619659 0.189188 0.019 Uiso 1 1 calc R U . . .
C107 C 0.13014(15) 0.62631(12) 0.20782(7) 0.0173(2) Uani 1 1 d . . . . .
C108 C 0.61665(14) 0.67306(11) -0.07984(7) 0.0160(2) Uani 1 1 d . . . . .
C109 C 0.17363(15) 0.61582(13) 0.28696(7) 0.0204(2) Uani 1 1 d . . . . .
C110 C -0.04837(15) 0.63094(12) 0.20413(7) 0.0190(2) Uani 1 1 d . . . . .
C111 C 0.56271(15) 0.69457(12) -0.15662(7) 0.0187(2) Uani 1 1 d . . . . .
C112 C 0.79594(15) 0.67392(12) -0.07910(7) 0.0186(2) Uani 1 1 d . . . . .
C301 C -0.29224(16) 0.81363(13) 0.51139(8) 0.0247(3) Uani 1 1 d . . . . .
H30A H -0.404672 0.873601 0.510081 0.030 Uiso 1 1 calc R U . . .
H30B H -0.200741 0.851928 0.473072 0.030 Uiso 1 1 calc R U . . .
C302 C -0.34785(17) 0.68313(14) 0.40911(7) 0.0242(3) Uani 1 1 d . . . . .
H30C H -0.261829 0.722520 0.368122 0.029 Uiso 1 1 calc R U . . .
H30D H -0.462947 0.740637 0.410524 0.029 Uiso 1 1 calc R U . . .
C303 C -0.35435(16) 0.54070(14) 0.38675(7) 0.0238(3) Uani 1 1 d . . . . .
H30E H -0.438015 0.500271 0.428448 0.029 Uiso 1 1 calc R U . . .
H30F H -0.392674 0.541246 0.333906 0.029 Uiso 1 1 calc R U . . .
C304 C -0.16406(16) 0.33374(13) 0.34301(7) 0.0222(3) Uani 1 1 d . . . . .
H304 H -0.200411 0.350792 0.289012 0.027 Uiso 1 1 calc R U . . .
C305 C -0.27321(17) 0.23565(15) 0.39175(8) 0.0280(3) Uani 1 1 d . . . . .
H30G H -0.397727 0.276100 0.398918 0.034 Uiso 1 1 calc R U . . .
H30H H -0.242018 0.219667 0.446232 0.034 Uiso 1 1 calc R U . . .
C306 C -0.24236(18) 0.10025(15) 0.34789(9) 0.0309(3) Uani 1 1 d . . . . .
H30I H -0.308957 0.035750 0.381663 0.037 Uiso 1 1 calc R U . . .
H30J H -0.284975 0.115193 0.295882 0.037 Uiso 1 1 calc R U . . .
C307 C -0.04987(18) 0.03843(14) 0.33108(8) 0.0277(3) Uani 1 1 d . . . . .
H30K H -0.009787 0.014369 0.383138 0.033 Uiso 1 1 calc R U . . .
H30L H -0.032773 -0.045994 0.299745 0.033 Uiso 1 1 calc R U . . .
C308 C 0.05617(17) 0.13906(14) 0.28340(8) 0.0252(3) Uani 1 1 d . . . . .
H30M H 0.022049 0.157406 0.229627 0.030 Uiso 1 1 calc R U . . .
H30N H 0.180889 0.098784 0.274427 0.030 Uiso 1 1 calc R U . . .
C309 C 0.02838(16) 0.27289(13) 0.32857(7) 0.0214(2) Uani 1 1 d . . . . .
H309 H 0.096710 0.338041 0.295087 0.026 Uiso 1 1 calc R U . . .
C310 C 0.25317(16) 0.19133(14) 0.40463(8) 0.0248(3) Uani 1 1 d . . . . .
H31A H 0.332095 0.243857 0.367899 0.030 Uiso 1 1 calc R U . . .
H31B H 0.270835 0.097894 0.383600 0.030 Uiso 1 1 calc R U . . .
N201 N -0.02901(14) 0.95079(12) 0.13319(7) 0.0259(2) Uani 1 1 d . . . . .
N202 N -0.54344(14) 0.90159(12) 0.27837(7) 0.0266(2) Uani 1 1 d . . . . .
C201 C -0.42779(14) 0.97637(11) 0.07128(7) 0.0165(2) Uani 1 1 d . . . . .
C202 C -0.61089(15) 0.97894(11) 0.07434(7) 0.0175(2) Uani 1 1 d . . . . .
H202 H -0.683850 0.964836 0.124848 0.021 Uiso 1 1 calc R U . . .
C206 C -0.32027(15) 0.99889(11) -0.00641(7) 0.0173(2) Uani 1 1 d . . . . .
H206 H -0.199512 0.998063 -0.009627 0.021 Uiso 1 1 calc R U . . .
C207 C -0.35600(15) 0.95231(12) 0.14037(7) 0.0180(2) Uani 1 1 d . . . . .
C209 C -0.17445(15) 0.95119(12) 0.13748(7) 0.0200(2) Uani 1 1 d . . . . .
C210 C -0.45876(15) 0.92441(12) 0.21769(7) 0.0197(2) 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
K1 O301 2.7664(8) . ?
K1 O301 2.7664(8) 2_566 ?
K1 O302 2.7589(8) . ?
K1 O302 2.7590(8) 2_566 ?
K1 O303 2.8720(9) . ?
K1 O303 2.8720(9) 2_566 ?
K1 N101 2.9642(11) 2_566 ?
K1 N101 2.9642(11) . ?
O301 C301 1.4252(16) . ?
O301 C302 1.4273(14) . ?
O302 C303 1.4309(14) . ?
O302 C304 1.4334(15) . ?
O303 C309 1.4420(14) . ?
O303 C310 1.4298(14) . ?
N101 C109 1.1494(16) . ?
N102 C110 1.1483(16) . ?
N103 C111 1.1495(16) . ?
N104 C112 1.1481(16) . ?
C101 C102 1.4362(15) . ?
C101 C106 1.4346(15) . ?
C101 C107 1.3993(15) . ?
C102 H102 0.9500 . ?
C102 C103 1.3567(16) . ?
C103 H103 0.9500 . ?
C103 C104 1.4361(15) . ?
C104 C105 1.4358(15) . ?
C104 C108 1.3959(16) . ?
C105 H105 0.9500 . ?
C105 C106 1.3575(16) . ?
C106 H106 0.9500 . ?
C107 C109 1.4285(16) . ?
C107 C110 1.4254(16) . ?
C108 C111 1.4280(16) . ?
C108 C112 1.4295(16) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C310 1.4957(17) 2_566 ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C302 C303 1.4978(19) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H304 1.0000 . ?
C304 C305 1.5221(18) . ?
C304 C309 1.5243(17) . ?
C305 H30G 0.9900 . ?
C305 H30H 0.9900 . ?
C305 C306 1.529(2) . ?
C306 H30I 0.9900 . ?
C306 H30J 0.9900 . ?
C306 C307 1.5270(19) . ?
C307 H30K 0.9900 . ?
C307 H30L 0.9900 . ?
C307 C308 1.5192(19) . ?
C308 H30M 0.9900 . ?
C308 H30N 0.9900 . ?
C308 C309 1.5287(18) . ?
C309 H309 1.0000 . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
N201 C209 1.1443(16) . ?
N202 C210 1.1440(16) . ?
C201 C202 1.4429(16) . ?
C201 C206 1.4459(16) . ?
C201 C207 1.3796(16) . ?
C202 H202 0.9500 . ?
C202 C206 1.3481(16) 2_475 ?
C206 H206 0.9500 . ?
C207 C209 1.4333(16) . ?
C207 C210 1.4367(16) . ?

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
O301 K1 O301 180.0 . 2_566 ?
O301 K1 O303 61.82(2) 2_566 . ?
O301 K1 O303 61.82(2) . 2_566 ?
O301 K1 O303 118.18(2) . . ?
O301 K1 O303 118.18(2) 2_566 2_566 ?
O301 K1 N101 93.61(3) . . ?
O301 K1 N101 86.39(3) . 2_566 ?
O301 K1 N101 93.61(3) 2_566 2_566 ?
O301 K1 N101 86.39(3) 2_566 . ?
O302 K1 O301 60.62(2) . . ?
O302 K1 O301 60.62(2) 2_566 2_566 ?
O302 K1 O301 119.38(2) . 2_566 ?
O302 K1 O301 119.38(2) 2_566 . ?
O302 K1 O302 180.0 . 2_566 ?
O302 K1 O303 121.61(2) 2_566 . ?
O302 K1 O303 58.39(2) . . ?
O302 K1 O303 58.39(2) 2_566 2_566 ?
O302 K1 O303 121.61(2) . 2_566 ?
O302 K1 N101 102.81(3) 2_566 . ?
O302 K1 N101 102.81(3) . 2_566 ?
O302 K1 N101 77.19(3) . . ?
O302 K1 N101 77.19(3) 2_566 2_566 ?
O303 K1 O303 180.0 2_566 . ?
O303 K1 N101 82.47(3) . . ?
O303 K1 N101 97.53(3) 2_566 . ?
O303 K1 N101 82.47(3) 2_566 2_566 ?
O303 K1 N101 97.53(3) . 2_566 ?
N101 K1 N101 180.0 2_566 . ?
C301 O301 K1 111.77(7) . . ?
C301 O301 C302 111.16(9) . . ?
C302 O301 K1 114.02(7) . . ?
C303 O302 K1 117.32(7) . . ?
C303 O302 C304 113.54(9) . . ?
C304 O302 K1 122.04(7) . . ?
C309 O303 K1 113.76(7) . . ?
C310 O303 K1 110.85(7) . . ?
C310 O303 C309 113.24(9) . . ?
C109 N101 K1 127.49(9) . . ?
C106 C101 C102 117.88(10) . . ?
C107 C101 C102 120.47(10) . . ?
C107 C101 C106 121.64(10) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 C101 121.24(10) . . ?
C103 C102 H102 119.4 . . ?
C102 C103 H103 119.5 . . ?
C102 C103 C104 120.90(10) . . ?
C104 C103 H103 119.5 . . ?
C105 C104 C103 117.82(10) . . ?
C108 C104 C103 120.88(10) . . ?
C108 C104 C105 121.29(10) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.25(10) . . ?
C106 C105 H105 119.4 . . ?
C101 C106 H106 119.6 . . ?
C105 C106 C101 120.89(10) . . ?
C105 C106 H106 119.6 . . ?
C101 C107 C109 122.99(10) . . ?
C101 C107 C110 120.47(10) . . ?
C110 C107 C109 116.53(10) . . ?
C104 C108 C111 121.14(10) . . ?
C104 C108 C112 121.85(10) . . ?
C111 C108 C112 116.95(10) . . ?
N101 C109 C107 178.31(12) . . ?
N102 C110 C107 177.76(13) . . ?
N103 C111 C108 178.55(12) . . ?
N104 C112 C108 179.36(14) . . ?
O301 C301 H30A 109.6 . . ?
O301 C301 H30B 109.6 . . ?
O301 C301 C310 110.05(10) . 2_566 ?
H30A C301 H30B 108.2 . . ?
C310 C301 H30A 109.6 2_566 . ?
C310 C301 H30B 109.6 2_566 . ?
O301 C302 H30C 109.9 . . ?
O301 C302 H30D 109.9 . . ?
O301 C302 C303 108.89(10) . . ?
H30C C302 H30D 108.3 . . ?
C303 C302 H30C 109.9 . . ?
C303 C302 H30D 109.9 . . ?
O302 C303 C302 108.39(10) . . ?
O302 C303 H30E 110.0 . . ?
O302 C303 H30F 110.0 . . ?
C302 C303 H30E 110.0 . . ?
C302 C303 H30F 110.0 . . ?
H30E C303 H30F 108.4 . . ?
O302 C304 H304 108.2 . . ?
O302 C304 C305 113.19(10) . . ?
O302 C304 C309 107.75(9) . . ?
C305 C304 H304 108.2 . . ?
C305 C304 C309 111.06(10) . . ?
C309 C304 H304 108.2 . . ?
C304 C305 H30G 109.6 . . ?
C304 C305 H30H 109.6 . . ?
C304 C305 C306 110.22(11) . . ?
H30G C305 H30H 108.1 . . ?
C306 C305 H30G 109.6 . . ?
C306 C305 H30H 109.6 . . ?
C305 C306 H30I 109.4 . . ?
C305 C306 H30J 109.4 . . ?
H30I C306 H30J 108.0 . . ?
C307 C306 C305 111.31(11) . . ?
C307 C306 H30I 109.4 . . ?
C307 C306 H30J 109.4 . . ?
C306 C307 H30K 109.6 . . ?
C306 C307 H30L 109.6 . . ?
H30K C307 H30L 108.1 . . ?
C308 C307 C306 110.27(11) . . ?
C308 C307 H30K 109.6 . . ?
C308 C307 H30L 109.6 . . ?
C307 C308 H30M 109.4 . . ?
C307 C308 H30N 109.4 . . ?
C307 C308 C309 111.20(10) . . ?
H30M C308 H30N 108.0 . . ?
C309 C308 H30M 109.4 . . ?
C309 C308 H30N 109.4 . . ?
O303 C309 C304 106.40(9) . . ?
O303 C309 C308 112.82(10) . . ?
O303 C309 H309 109.4 . . ?
C304 C309 C308 109.19(10) . . ?
C304 C309 H309 109.4 . . ?
C308 C309 H309 109.4 . . ?
O303 C310 C301 108.62(10) . 2_566 ?
O303 C310 H31A 110.0 . . ?
O303 C310 H31B 110.0 . . ?
C301 C310 H31A 110.0 2_566 . ?
C301 C310 H31B 110.0 2_566 . ?
H31A C310 H31B 108.3 . . ?
C202 C201 C206 118.30(10) . . ?
C207 C201 C202 121.19(10) . . ?
C207 C201 C206 120.51(10) . . ?
C201 C202 H202 119.6 . . ?
C206 C202 C201 120.82(11) 2_475 . ?
C206 C202 H202 119.6 2_475 . ?
C201 C206 H206 119.6 . . ?
C202 C206 C201 120.88(11) 2_475 . ?
C202 C206 H206 119.6 2_475 . ?
C201 C207 C209 121.19(10) . . ?
C201 C207 C210 121.58(10) . . ?
C209 C207 C210 117.22(10) . . ?
N201 C209 C207 178.34(13) . . ?
N202 C210 C207 178.45(13) . . ?

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
K1 O301 C301 C310 -54.97(11) . . . 2_566 ?
K1 O301 C302 C303 52.67(11) . . . . ?
K1 O302 C303 C302 42.11(11) . . . . ?
K1 O302 C304 C305 83.34(11) . . . . ?
K1 O302 C304 C309 -39.86(11) . . . . ?
K1 O303 C309 C304 -55.42(10) . . . . ?
K1 O303 C309 C308 -175.13(7) . . . . ?
K1 O303 C310 C301 47.02(11) . . . 2_566 ?
O301 C302 C303 O302 -62.29(12) . . . . ?
O302 C304 C305 C306 -178.90(10) . . . . ?
O302 C304 C309 O303 60.98(12) . . . . ?
O302 C304 C309 C308 -176.98(9) . . . . ?
C101 C102 C103 C104 0.09(17) . . . . ?
C102 C101 C106 C105 0.21(16) . . . . ?
C102 C101 C107 C109 -177.85(11) . . . . ?
C102 C101 C107 C110 1.09(17) . . . . ?
C102 C103 C104 C105 0.88(16) . . . . ?
C102 C103 C104 C108 -178.29(10) . . . . ?
C103 C104 C105 C106 -1.32(16) . . . . ?
C103 C104 C108 C111 1.15(16) . . . . ?
C103 C104 C108 C112 178.40(10) . . . . ?
C104 C105 C106 C101 0.78(17) . . . . ?
C105 C104 C108 C111 -177.99(10) . . . . ?
C105 C104 C108 C112 -0.74(17) . . . . ?
C106 C101 C102 C103 -0.65(16) . . . . ?
C106 C101 C107 C109 0.95(18) . . . . ?
C106 C101 C107 C110 179.89(11) . . . . ?
C107 C101 C102 C103 178.20(11) . . . . ?
C107 C101 C106 C105 -178.62(11) . . . . ?
C108 C104 C105 C106 177.85(10) . . . . ?
C301 O301 C302 C303 -179.89(10) . . . . ?
C302 O301 C301 C310 176.37(10) . . . 2_566 ?
C303 O302 C304 C305 -66.33(13) . . . . ?
C303 O302 C304 C309 170.48(9) . . . . ?
C304 O302 C303 C302 -166.69(9) . . . . ?
C304 C305 C306 C307 55.89(14) . . . . ?
C305 C304 C309 O303 -63.51(13) . . . . ?
C305 C304 C309 C308 58.53(13) . . . . ?
C305 C306 C307 C308 -55.79(15) . . . . ?
C306 C307 C308 C309 57.32(14) . . . . ?
C307 C308 C309 O303 59.60(13) . . . . ?
C307 C308 C309 C304 -58.48(13) . . . . ?
C309 O303 C310 C301 176.28(10) . . . 2_566 ?
C309 C304 C305 C306 -57.55(13) . . . . ?
C310 O303 C309 C304 176.83(10) . . . . ?
C310 O303 C309 C308 57.12(13) . . . . ?
C202 C201 C206 C202 -0.33(18) . . . 2_475 ?
C202 C201 C207 C209 -179.33(11) . . . . ?
C202 C201 C207 C210 2.06(17) . . . . ?
C206 C201 C202 C206 0.32(18) . . . 2_475 ?
C206 C201 C207 C209 1.06(17) . . . . ?
C206 C201 C207 C210 -177.55(10) . . . . ?
C207 C201 C202 C206 -179.30(11) . . . 2_475 ?
C207 C201 C206 C202 179.30(11) . . . 2_475 ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.702
