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

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

data_2_a
_database_code_depnum_ccdc_archive 'CCDC 1897840'
loop_
_audit_author_name
_audit_author_address
'Xinping Wang'
;Nanjing University
China
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 N4'
_chemical_formula_weight         400.55

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.844(8)
_cell_length_b                   9.534(5)
_cell_length_c                   16.867(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2387(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1880
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.60

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9803
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 advance'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11676
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2109
_reflns_number_gt                1261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+2.1417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2109
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4308(2) 0.4735(3) 0.33719(19) 0.0262(8) Uani 1 1 d . . . . .
C2 C 0.4325(2) 0.3862(3) 0.4052(2) 0.0263(8) Uani 1 1 d . . . . .
C3 C 0.3651(2) 0.4039(3) 0.46184(19) 0.0271(8) Uani 1 1 d . . . . .
H3 H 0.363614 0.345290 0.507374 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2999(2) 0.5076(3) 0.45166(19) 0.0257(8) Uani 1 1 d . . . . .
C5 C 0.2999(2) 0.5938(3) 0.38492(18) 0.0275(8) Uani 1 1 d . . . . .
H5 H 0.254798 0.663830 0.379436 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3653(2) 0.5788(3) 0.32601(19) 0.0269(8) Uani 1 1 d . . . . .
C7 C 0.2329(2) 0.5315(3) 0.5129(2) 0.0273(8) Uani 1 1 d . . . . .
C8 C 0.3632(2) 0.6829(3) 0.2569(2) 0.0321(9) Uani 1 1 d . . . . .
H8 H 0.418083 0.665917 0.223952 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3667(3) 0.8342(3) 0.2853(2) 0.0522(12) Uani 1 1 d . . . . .
H9A H 0.419884 0.847617 0.318834 0.078 Uiso 1 1 calc R U . . .
H9B H 0.370161 0.897022 0.239418 0.078 Uiso 1 1 calc R U . . .
H9C H 0.312241 0.855378 0.315899 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2819(4) 0.6576(5) 0.2048(3) 0.0849(19) Uani 1 1 d . . . . .
H10A H 0.281338 0.559521 0.187454 0.127 Uiso 1 1 calc R U . . .
H10B H 0.226882 0.677584 0.234903 0.127 Uiso 1 1 calc R U . . .
H10C H 0.284802 0.719228 0.158422 0.127 Uiso 1 1 calc R U . . .
C11 C 0.5049(2) 0.2738(3) 0.41432(19) 0.0298(8) Uani 1 1 d . . . . .
H11 H 0.561750 0.310447 0.390272 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4768(2) 0.1411(3) 0.3678(2) 0.0373(9) Uani 1 1 d . . . . .
H12A H 0.523310 0.068963 0.373698 0.056 Uiso 1 1 calc R U . . .
H12B H 0.419513 0.105768 0.388689 0.056 Uiso 1 1 calc R U . . .
H12C H 0.469729 0.164588 0.311597 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5245(2) 0.2360(3) 0.5008(2) 0.0333(9) Uani 1 1 d . . . . .
H13A H 0.571276 0.163596 0.502773 0.050 Uiso 1 1 calc R U . . .
H13B H 0.545285 0.319684 0.529121 0.050 Uiso 1 1 calc R U . . .
H13C H 0.469428 0.200557 0.525828 0.050 Uiso 1 1 calc R U . . .
N1 N 0.50905(19) 0.4610(2) 0.28619(14) 0.0299(7) Uani 1 1 d . . . . .
N2 N 0.1800(2) 0.5540(3) 0.56125(17) 0.0367(8) 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
C1 C6 1.411(4) . ?
C1 C2 1.418(4) . ?
C1 N1 1.450(4) . ?
C2 C3 1.393(4) . ?
C2 C11 1.525(4) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 C7 1.453(5) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C8 1.531(4) . ?
C7 N2 1.151(4) . ?
C8 C10 1.512(5) . ?
C8 C9 1.520(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.530(4) . ?
C11 C12 1.545(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N1 N1 1.250(5) 3_655 ?

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
C6 C1 C2 122.5(3) . . ?
C6 C1 N1 122.1(3) . . ?
C2 C1 N1 114.7(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C11 121.4(3) . . ?
C1 C2 C11 120.4(3) . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 C7 118.8(3) . . ?
C3 C4 C7 120.0(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.2(3) . . ?
C5 C6 C8 117.4(3) . . ?
C1 C6 C8 125.3(3) . . ?
N2 C7 C4 178.3(3) . . ?
C10 C8 C9 111.2(3) . . ?
C10 C8 C6 110.8(3) . . ?
C9 C8 C6 112.0(3) . . ?
C10 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C6 C8 H8 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C13 113.3(3) . . ?
C2 C11 C12 109.5(3) . . ?
C13 C11 C12 110.0(3) . . ?
C2 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 N1 C1 114.0(4) 3_655 . ?

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_2_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897841'
loop_
_audit_author_name
_audit_author_address
'Xinping Wang'
;Nanjing University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H64 N4 Na O4'
_chemical_formula_weight         711.96

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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.399(2)
_cell_length_b                   14.6911(16)
_cell_length_c                   15.7048(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.277(3)
_cell_angle_gamma                90
_cell_volume                     4131.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4935
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9822
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 advance'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13510
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3633
_reflns_number_gt                2696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²+8.0336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3633
_refine_ls_number_parameters     244
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1903
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47391(18) 0.10541(17) 0.53967(19) 0.0456(7) Uani 1 1 d . . . . .
C2 C 0.40444(17) 0.15209(18) 0.50782(18) 0.0442(7) Uani 1 1 d . . . . .
C3 C 0.39239(16) 0.23517(17) 0.54112(17) 0.0393(6) Uani 1 1 d . . . . .
H3 H 0.346099 0.265170 0.519415 0.047 Uiso 1 1 calc R U . . .
C4 C 0.44655(15) 0.27709(17) 0.60636(16) 0.0359(6) Uani 1 1 d . . . . .
C5 C 0.51347(16) 0.23285(18) 0.63897(17) 0.0406(6) Uani 1 1 d . . . . .
H5 H 0.549868 0.261299 0.683812 0.049 Uiso 1 1 calc R U . . .
C6 C 0.52910(16) 0.14860(18) 0.60844(19) 0.0439(7) Uani 1 1 d . . . . .
C7 C 0.43510(15) 0.36656(19) 0.63626(17) 0.0410(7) Uani 1 1 d . . . . .
C8 C 0.3424(2) 0.1105(2) 0.4366(2) 0.0600(9) Uani 1 1 d . . . . .
H8 H 0.366533 0.069596 0.400326 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2962(2) 0.1804(2) 0.3756(2) 0.0746(11) Uani 1 1 d . . . . .
H9A H 0.262782 0.148962 0.326920 0.112 Uiso 1 1 calc R U . . .
H9B H 0.329581 0.220842 0.352722 0.112 Uiso 1 1 calc R U . . .
H9C H 0.266585 0.216298 0.407926 0.112 Uiso 1 1 calc R U . . .
C10 C 0.2923(2) 0.0522(3) 0.4789(3) 0.0809(12) Uani 1 1 d . . . . .
H10A H 0.322113 0.004247 0.513904 0.121 Uiso 1 1 calc R U . . .
H10B H 0.253189 0.024447 0.433308 0.121 Uiso 1 1 calc R U . . .
H10C H 0.269321 0.090228 0.516761 0.121 Uiso 1 1 calc R U . . .
C11 C 0.60380(17) 0.1055(2) 0.6504(2) 0.0542(8) Uani 1 1 d . . . . .
H11 H 0.620605 0.069795 0.604133 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6648(2) 0.1754(3) 0.6872(4) 0.0941(15) Uani 1 1 d . . . . .
H12A H 0.654440 0.203435 0.739827 0.141 Uiso 1 1 calc R U . . .
H12B H 0.665397 0.222528 0.643232 0.141 Uiso 1 1 calc R U . . .
H12C H 0.713428 0.144942 0.702165 0.141 Uiso 1 1 calc R U . . .
C13 C 0.5957(2) 0.0400(3) 0.7216(2) 0.0666(10) Uani 1 1 d . . . . .
H13A H 0.642891 0.007469 0.742874 0.100 Uiso 1 1 calc R U . . .
H13B H 0.555994 -0.003864 0.698188 0.100 Uiso 1 1 calc R U . . .
H13C H 0.582970 0.073803 0.769937 0.100 Uiso 1 1 calc R U . . .
C14 C 0.3296(2) 0.5226(3) 0.7987(3) 0.0824(13) Uani 1 1 d . . . . .
H14A H 0.320585 0.502197 0.737106 0.099 Uiso 1 1 calc R U . . .
H14B H 0.291765 0.569261 0.803087 0.099 Uiso 1 1 calc R U . . .
C15 C 0.3237(2) 0.4463(3) 0.8549(3) 0.0782(12) Uani 1 1 d . . . . .
H15A H 0.329173 0.388089 0.825239 0.094 Uiso 1 1 calc R U . . .
H15B H 0.274813 0.446647 0.871142 0.094 Uiso 1 1 calc R U . . .
C16 C 0.3863(2) 0.4585(2) 0.9345(2) 0.0642(9) Uani 1 1 d . . . . .
H16A H 0.422729 0.407932 0.940398 0.077 Uiso 1 1 calc R U . . .
H16B H 0.367086 0.462008 0.988378 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4211(2) 0.5476(2) 0.91691(19) 0.0567(8) Uani 1 1 d . . . . .
H17A H 0.401587 0.598316 0.946646 0.068 Uiso 1 1 calc R U . . .
H17B H 0.476071 0.545211 0.938102 0.068 Uiso 1 1 calc R U . . .
C18 C 0.52608(18) 0.7528(2) 0.8767(2) 0.0533(8) Uani 1 1 d . . . . .
H18A H 0.516274 0.741656 0.935268 0.064 Uiso 1 1 calc R U . . .
H18B H 0.478080 0.765933 0.835081 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5790(2) 0.8300(2) 0.8800(3) 0.0706(11) Uani 1 1 d . . . . .
H19A H 0.572850 0.875989 0.923862 0.085 Uiso 1 1 calc R U . . .
H19B H 0.572764 0.859558 0.822144 0.085 Uiso 1 1 calc R U . . .
C20 C 0.6524(2) 0.7825(3) 0.9064(4) 0.1018(16) Uani 1 1 d . . . . .
H20A H 0.691454 0.816214 0.885394 0.122 Uiso 1 1 calc R U . . .
H20B H 0.667854 0.776637 0.970804 0.122 Uiso 1 1 calc R U . . .
C21 C 0.63977(17) 0.6923(2) 0.8647(2) 0.0545(8) Uani 1 1 d . . . . .
H21A H 0.656623 0.691824 0.809248 0.065 Uiso 1 1 calc R U . . .
H21B H 0.667692 0.645072 0.903954 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4691(2) 0.0248(3) 0.4901(3) 0.0252(7) Uani 0.6 1 d . U P A 1
N2 N 0.42826(15) 0.43931(17) 0.65984(18) 0.0584(7) Uani 1 1 d . . . . .
N1' N 0.5205(4) 0.0237(5) 0.5316(4) 0.0427(14) Uani 0.4 1 d . . P A 2
Na1 Na 0.500000 0.56416(9) 0.750000 0.0324(4) Uani 1 2 d S T P . .
O1 O 0.40130(11) 0.55946(14) 0.82514(12) 0.0498(5) Uani 1 1 d . . . . .
O2 O 0.56146(10) 0.67558(12) 0.84849(13) 0.0447(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
C1 N1 1.408(5) . ?
C1 C2 1.435(4) . ?
C1 C6 1.448(4) . ?
C1 N1' 1.497(9) . ?
C2 C3 1.366(4) . ?
C2 C8 1.529(4) . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 C7 1.428(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.519(4) . ?
C7 N2 1.147(3) . ?
C8 C10 1.519(5) . ?
C8 C9 1.523(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.508(5) . ?
C11 C12 1.533(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O1 1.398(4) . ?
C14 C15 1.446(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.504(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.510(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O1 1.414(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O2 1.428(3) . ?
C18 C19 1.488(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.491(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.472(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O2 1.426(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N1 N1 1.326(7) 5_656 ?
N2 Na1 2.501(3) . ?
N1' N1' 1.302(12) 5_656 ?
Na1 O2 2.355(2) . ?
Na1 O2 2.3552(19) 2_656 ?
Na1 O1 2.3832(19) 2_656 ?
Na1 O1 2.3832(19) . ?

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
N1 C1 C2 105.7(3) . . ?
N1 C1 C6 136.5(3) . . ?
C2 C1 C6 117.8(2) . . ?
C2 C1 N1' 146.6(3) . . ?
C6 C1 N1' 95.6(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C8 118.5(3) . . ?
C1 C2 C8 121.3(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 C7 119.8(2) . . ?
C3 C4 C7 120.8(2) . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C11 117.6(3) . . ?
C1 C6 C11 123.4(3) . . ?
N2 C7 C4 177.6(3) . . ?
C10 C8 C9 110.4(3) . . ?
C10 C8 C2 109.4(3) . . ?
C9 C8 C2 114.0(3) . . ?
C10 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C2 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.7(3) . . ?
C13 C11 C12 109.6(3) . . ?
C6 C11 C12 113.2(3) . . ?
C13 C11 H11 107.7 . . ?
C6 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C15 108.5(3) . . ?
O1 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 C16 105.4(3) . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 103.1(3) . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C17 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
O1 C17 C16 105.9(2) . . ?
O1 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
O1 C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
O2 C18 C19 105.9(2) . . ?
O2 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
O2 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 C20 101.3(3) . . ?
C18 C19 H19A 111.5 . . ?
C20 C19 H19A 111.5 . . ?
C18 C19 H19B 111.5 . . ?
C20 C19 H19B 111.5 . . ?
H19A C19 H19B 109.3 . . ?
C21 C20 C19 104.9(3) . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
O2 C21 C20 106.5(3) . . ?
O2 C21 H21A 110.4 . . ?
C20 C21 H21A 110.4 . . ?
O2 C21 H21B 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
N1 N1 C1 113.0(5) 5_656 . ?
C7 N2 Na1 141.6(2) . . ?
N1' N1' C1 104.6(8) 5_656 . ?
O2 Na1 O2 91.95(11) . 2_656 ?
O2 Na1 O1 92.28(7) . 2_656 ?
O2 Na1 O1 90.03(7) 2_656 2_656 ?
O2 Na1 O1 90.03(7) . . ?
O2 Na1 O1 92.28(7) 2_656 . ?
O1 Na1 O1 176.68(12) 2_656 . ?
O2 Na1 N2 173.23(9) . . ?
O2 Na1 N2 91.52(8) 2_656 . ?
O1 Na1 N2 93.53(9) 2_656 . ?
O1 Na1 N2 84.03(9) . . ?
O2 Na1 N2 91.52(8) . 2_656 ?
O2 Na1 N2 173.24(9) 2_656 2_656 ?
O1 Na1 N2 84.03(9) 2_656 2_656 ?
O1 Na1 N2 93.52(9) . 2_656 ?
N2 Na1 N2 85.64(12) . 2_656 ?
C14 O1 C17 105.0(2) . . ?
C14 O1 Na1 129.7(2) . . ?
C17 O1 Na1 117.45(18) . . ?
C21 O2 C18 108.7(2) . . ?
C21 O2 Na1 123.42(16) . . ?
C18 O2 Na1 124.86(17) . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1897842'
loop_
_audit_author_name
_audit_author_address
'Xinping Wang'
;Nanjing University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H64 K N4 O4'
_chemical_formula_weight         728.07

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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.731(4)
_cell_length_b                   15.129(3)
_cell_length_c                   15.467(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.882(4)
_cell_angle_gamma                90
_cell_volume                     4236.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4397
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 advance'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12853
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3720
_reflns_number_gt                2631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+11.7197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3720
_refine_ls_number_parameters     286
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.1914
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5260(2) 0.8970(2) 0.4622(2) 0.0572(10) Uani 1 1 d . . . . .
C2 C 0.4728(2) 0.8524(2) 0.3909(2) 0.0526(9) Uani 1 1 d . . . . .
C3 C 0.4917(2) 0.7726(2) 0.3605(2) 0.0530(9) Uani 1 1 d . . . . .
H3A H 0.456557 0.743375 0.314020 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5597(2) 0.7333(2) 0.3947(2) 0.0506(8) Uani 1 1 d . . . . .
C5 C 0.6113(2) 0.7754(2) 0.4641(2) 0.0524(8) Uani 1 1 d . . . . .
H5A H 0.658117 0.748530 0.487837 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5960(2) 0.8547(2) 0.4986(2) 0.0539(9) Uani 1 1 d . . . . .
C7 C 0.6553(3) 0.8966(3) 0.5732(3) 0.0705(11) Uani 1 1 d . . . . .
H7A H 0.629803 0.934894 0.608681 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7013(3) 0.8286(3) 0.6376(3) 0.0994(17) Uani 1 1 d . . . . .
H8A H 0.668386 0.791022 0.661767 0.149 Uiso 1 1 calc R U . . .
H8B H 0.729058 0.791854 0.605389 0.149 Uiso 1 1 calc R U . . .
H8C H 0.735765 0.859375 0.686732 0.149 Uiso 1 1 calc R U . . .
C9 C 0.7044(3) 0.9551(3) 0.5350(4) 0.0890(14) Uani 1 1 d . . . . .
H9A H 0.742316 0.981624 0.583897 0.133 Uiso 1 1 calc R U . . .
H9B H 0.728207 0.919964 0.497076 0.133 Uiso 0.999 1 calc R U P . .
H9C H 0.674765 1.002018 0.499192 0.133 Uiso 1 1 calc R U . . .
C10 C 0.3975(2) 0.8911(2) 0.3455(3) 0.0632(10) Uani 1 1 d . . . . .
H10A H 0.380515 0.926208 0.391264 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3387(2) 0.8214(3) 0.3085(4) 0.0906(15) Uani 1 1 d . . . . .
H11A H 0.291784 0.850666 0.280361 0.136 Uiso 1 1 calc R U . . .
H11B H 0.354195 0.785244 0.264070 0.136 Uiso 1 1 calc R U . . .
H11C H 0.332285 0.783667 0.357484 0.136 Uiso 1 1 calc R U . . .
C12 C 0.4043(2) 0.9543(3) 0.2713(3) 0.0720(11) Uani 1 1 d . . . . .
H12A H 0.355567 0.978917 0.242397 0.108 Uiso 1 1 calc R U . . .
H12B H 0.438192 1.002420 0.296823 0.108 Uiso 1 1 calc R U . . .
H12C H 0.423393 0.922322 0.226898 0.108 Uiso 1 1 calc R U . . .
C13 C 0.5769(2) 0.6501(2) 0.3614(3) 0.0643(11) Uani 1 1 d . . . . .
C14 C 0.3522(3) 0.2956(3) 0.1250(4) 0.0904(14) Uani 1 1 d . . . . .
H14A H 0.323547 0.333274 0.075867 0.109 Uiso 1 1 calc R U . . .
H14B H 0.333997 0.306214 0.178815 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3433(3) 0.2026(4) 0.0993(5) 0.116(2) Uani 1 1 d . . . . .
H15A H 0.319141 0.196751 0.034695 0.140 Uiso 1 1 calc R U . . .
H15B H 0.312792 0.171694 0.133541 0.140 Uiso 1 1 calc R U . . .
C16 C 0.4182(3) 0.1653(3) 0.1202(4) 0.0894(15) Uani 1 1 d . . . . .
H16A H 0.422890 0.120348 0.075449 0.107 Uiso 1 1 calc R U . . .
H16B H 0.431498 0.138130 0.180480 0.107 Uiso 1 1 calc R U . . .
C17 C 0.4645(2) 0.2436(3) 0.1163(3) 0.0774(12) Uani 1 1 d . . . . .
H17A H 0.514358 0.236248 0.157180 0.093 Uiso 1 1 calc R U . . .
H17B H 0.469690 0.252419 0.054746 0.093 Uiso 1 1 calc R U . . .
K1 K 0.500000 0.44381(7) 0.250000 0.0598(4) Uani 1 2 d S T P . .
N1 N 0.5293(4) 0.9763(5) 0.5133(5) 0.0386(11) Uani 0.6 1 d . . P A 1
N2 N 0.5901(2) 0.5832(2) 0.3343(3) 0.0921(13) Uani 1 1 d . . . . .
O1 O 0.42770(15) 0.31602(17) 0.1429(2) 0.0724(8) Uani 1 1 d . . . . .
C18 C 0.3220(4) 0.4745(5) 0.3205(5) 0.1028(18) Uani 0.633(4) 1 d D U P B 1
H18A H 0.282959 0.436051 0.332767 0.123 Uiso 0.633(4) 1 calc R U P B 1
H18B H 0.307406 0.491973 0.256653 0.123 Uiso 0.633(4) 1 calc R U P B 1
C19 C 0.3334(5) 0.5567(5) 0.3811(6) 0.1004(19) Uani 0.633(4) 1 d D U P B 1
H19A H 0.289524 0.567569 0.404226 0.121 Uiso 0.633(4) 1 calc R U P B 1
H19B H 0.342698 0.609747 0.348144 0.121 Uiso 0.633(4) 1 calc R U P B 1
C20 C 0.3981(5) 0.5353(5) 0.4543(5) 0.1082(19) Uani 0.633(4) 1 d D U P B 1
H20A H 0.433834 0.584837 0.464138 0.130 Uiso 0.633(4) 1 calc R U P B 1
H20B H 0.382992 0.525232 0.510310 0.130 Uiso 0.633(4) 1 calc R U P B 1
C21 C 0.4329(5) 0.4537(6) 0.4291(6) 0.1056(19) Uani 0.633(4) 1 d D U P B 1
H21A H 0.484959 0.465295 0.429431 0.127 Uiso 0.633(4) 1 calc R U P B 1
H21D H 0.431657 0.405513 0.471967 0.127 Uiso 0.633(4) 1 calc R U P B 1
O2 O 0.3908(3) 0.4296(4) 0.3407(4) 0.0940(15) Uani 0.633(4) 1 d D U P B 1
C18' C 0.3936(9) 0.4133(9) 0.3980(14) 0.103(2) Uani 0.367(4) 1 d D U P B 2
H18C H 0.394378 0.360798 0.360031 0.123 Uiso 0.367(4) 1 calc R U P B 2
H18D H 0.418914 0.397504 0.460481 0.123 Uiso 0.367(4) 1 calc R U P B 2
C19' C 0.3226(8) 0.4360(9) 0.3930(12) 0.108(2) Uani 0.367(4) 1 d D U P B 2
H19C H 0.312689 0.432828 0.452818 0.130 Uiso 0.367(4) 1 calc R U P B 2
H19D H 0.288036 0.395897 0.351947 0.130 Uiso 0.367(4) 1 calc R U P B 2
C20' C 0.3140(8) 0.5282(10) 0.3585(14) 0.103(2) Uani 0.367(4) 1 d D U P B 2
H20C H 0.289923 0.529084 0.293565 0.123 Uiso 0.367(4) 1 calc R U P B 2
H20D H 0.284083 0.563752 0.389986 0.123 Uiso 0.367(4) 1 calc R U P B 2
C21' C 0.3920(8) 0.5634(8) 0.3773(12) 0.101(2) Uani 0.367(4) 1 d D U P B 2
H21B H 0.397704 0.607098 0.331843 0.122 Uiso 0.367(4) 1 calc R U P B 2
H21C H 0.408446 0.589830 0.437675 0.122 Uiso 0.367(4) 1 calc R U P B 2
O2' O 0.4306(5) 0.4811(6) 0.3704(7) 0.0858(18) Uani 0.367(4) 1 d D U P B 2
N1' N 0.4787(6) 0.9721(7) 0.4694(5) 0.0402(15) Uani 0.4 1 d . . P A 2


_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
C1 N1 1.430(9) . ?
C1 C6 1.438(5) . ?
C1 C2 1.448(5) . ?
C1 N1' 1.462(14) . ?
C2 C3 1.374(5) . ?
C2 C10 1.523(5) . ?
C3 C4 1.383(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(5) . ?
C4 C13 1.428(5) . ?
C5 C6 1.373(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.518(5) . ?
C7 C9 1.504(6) . ?
C7 C8 1.534(6) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.525(5) . ?
C10 C11 1.525(6) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.146(5) . ?
C14 O1 1.404(5) . ?
C14 C15 1.460(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.469(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.479(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O1 1.412(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
K1 O2' 2.593(9) . ?
K1 O2' 2.593(9) 2_655 ?
K1 O1 2.676(3) . ?
K1 O1 2.676(3) 2_655 ?
K1 O2 2.770(6) 2_655 ?
K1 O2 2.770(6) . ?
K1 N2 2.805(4) . ?
K1 N2 2.805(4) 2_655 ?
K1 C21 3.327(11) 2_655 ?
K1 C18' 3.430(17) . ?
K1 C18' 3.430(17) 2_655 ?
N1 N1 1.286(11) 5_676 ?
C18 O2 1.419(7) . ?
C18 C19 1.540(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.467(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.493(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O2 1.439(7) . ?
C21 H21A 0.9900 . ?
C21 H21D 0.9900 . ?
C18' C19' 1.357(15) . ?
C18' O2' 1.366(14) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.488(15) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.512(16) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' O2' 1.456(13) . ?
C21' H21B 0.9900 . ?
C21' H21C 0.9900 . ?
N1' N1' 1.364(14) 5_676 ?

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
N1 C1 C6 104.5(4) . . ?
N1 C1 C2 137.4(4) . . ?
C6 C1 C2 118.0(3) . . ?
C6 C1 N1' 145.6(4) . . ?
C2 C1 N1' 96.2(4) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C10 117.9(3) . . ?
C1 C2 C10 123.1(3) . . ?
C2 C3 C4 122.7(3) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C13 120.8(3) . . ?
C5 C4 C13 120.2(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 118.3(4) . . ?
C1 C6 C7 121.8(3) . . ?
C9 C7 C6 110.5(3) . . ?
C9 C7 C8 110.6(4) . . ?
C6 C7 C8 113.1(3) . . ?
C9 C7 H7A 107.5 . . ?
C6 C7 H7A 107.5 . . ?
C8 C7 H7A 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 110.0(3) . . ?
C2 C10 C11 113.7(3) . . ?
C12 C10 C11 110.1(4) . . ?
C2 C10 H10A 107.6 . . ?
C12 C10 H10A 107.6 . . ?
C11 C10 H10A 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C4 179.5(4) . . ?
O1 C14 C15 107.7(4) . . ?
O1 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O1 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 C16 106.0(4) . . ?
C14 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
C14 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 C17 102.7(4) . . ?
C15 C16 H16A 111.2 . . ?
C17 C16 H16A 111.2 . . ?
C15 C16 H16B 111.2 . . ?
C17 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
O1 C17 C16 105.9(3) . . ?
O1 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
O1 C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
O2' K1 O1 109.5(2) . . ?
O2' K1 O1 88.9(2) 2_655 . ?
O1 K1 O1 87.49(13) . 2_655 ?
O1 K1 O2 87.28(13) . 2_655 ?
O1 K1 O2 86.28(13) 2_655 2_655 ?
O1 K1 O2 86.28(13) . . ?
O1 K1 O2 87.28(14) 2_655 . ?
O2 K1 O2 171.1(2) 2_655 . ?
O2' K1 N2 81.7(2) . . ?
O2' K1 N2 79.5(2) 2_655 . ?
O1 K1 N2 168.34(12) . . ?
O1 K1 N2 96.15(10) 2_655 . ?
O2 K1 N2 81.92(15) 2_655 . ?
O2 K1 N2 104.92(15) . . ?
O1 K1 N2 96.15(10) . 2_655 ?
O1 K1 N2 168.34(12) 2_655 2_655 ?
O2 K1 N2 104.92(14) 2_655 2_655 ?
O2 K1 N2 81.92(15) . 2_655 ?
N2 K1 N2 82.48(15) . 2_655 ?
O1 K1 C21 75.93(13) . 2_655 ?
O1 K1 C21 107.96(18) 2_655 2_655 ?
O2 K1 C21 25.25(16) 2_655 2_655 ?
O2 K1 C21 155.71(14) . 2_655 ?
N2 K1 C21 92.41(16) . 2_655 ?
N2 K1 C21 83.7(2) 2_655 2_655 ?
O2' K1 C18' 20.8(3) . . ?
O2' K1 C18' 173.3(4) 2_655 . ?
O1 K1 C18' 91.6(3) . . ?
O1 K1 C18' 77.2(3) 2_655 . ?
N2 K1 C18' 100.0(3) . . ?
N2 K1 C18' 91.6(3) 2_655 . ?
O1 K1 C18' 77.2(3) . 2_655 ?
O1 K1 C18' 91.6(3) 2_655 2_655 ?
O2 K1 C18' 11.6(3) 2_655 2_655 ?
O2 K1 C18' 163.5(3) . 2_655 ?
N2 K1 C18' 91.6(3) . 2_655 ?
N2 K1 C18' 100.0(3) 2_655 2_655 ?
C21 K1 C18' 16.6(3) 2_655 2_655 ?
N1 N1 C1 112.2(11) 5_676 . ?
C13 N2 K1 132.3(3) . . ?
C14 O1 C17 108.3(3) . . ?
C14 O1 K1 127.2(3) . . ?
C17 O1 K1 122.3(2) . . ?
O2 C18 C19 106.1(4) . . ?
O2 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
O2 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 C20 104.4(4) . . ?
C18 C19 H19A 110.9 . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
C20 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C21 C20 C19 108.1(5) . . ?
C21 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O2 C21 C20 106.8(4) . . ?
O2 C21 H21A 110.4 . . ?
C20 C21 H21A 110.4 . . ?
O2 C21 H21D 110.4 . . ?
C20 C21 H21D 110.4 . . ?
H21A C21 H21D 108.6 . . ?
C21 O2 C18 109.4(4) . . ?
C21 O2 K1 99.6(6) . . ?
C18 O2 K1 126.7(5) . . ?
C19' C18' O2' 111.1(12) . . ?
C19' C18' K1 131.1(13) . . ?
O2' C18' K1 42.5(7) . . ?
C19' C18' H18C 109.4 . . ?
O2' C18' H18C 109.4 . . ?
K1 C18' H18C 67.2 . . ?
C19' C18' H18D 109.4 . . ?
O2' C18' H18D 109.4 . . ?
K1 C18' H18D 118.0 . . ?
H18C C18' H18D 108.0 . . ?
C18' C19' C20' 105.8(12) . . ?
C18' C19' H19C 110.6 . . ?
C20' C19' H19C 110.6 . . ?
C18' C19' H19D 110.6 . . ?
C20' C19' H19D 110.6 . . ?
H19C C19' H19D 108.7 . . ?
C21' C20' C19' 104.5(11) . . ?
C21' C20' H20C 110.8 . . ?
C19' C20' H20C 110.8 . . ?
C21' C20' H20D 110.8 . . ?
C19' C20' H20D 110.8 . . ?
H20C C20' H20D 108.9 . . ?
O2' C21' C20' 99.1(10) . . ?
O2' C21' H21B 112.0 . . ?
C20' C21' H21B 112.0 . . ?
O2' C21' H21C 112.0 . . ?
C20' C21' H21C 112.0 . . ?
H21B C21' H21C 109.6 . . ?
C18' O2' C21' 108.6(10) . . ?
C18' O2' K1 116.6(10) . . ?
C21' O2' K1 126.0(8) . . ?
N1' N1' C1 106.0(14) 5_676 . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_2_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1897843'
loop_
_audit_author_name
_audit_author_address
'Xinping Wang'
;Nanjing University
China
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H184 K4 N8 O27'
_chemical_formula_weight         2231.06

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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5116(6)
_cell_length_b                   14.2386(8)
_cell_length_c                   17.4578(8)
_cell_angle_alpha                84.410(2)
_cell_angle_beta                 68.7100(10)
_cell_angle_gamma                86.045(2)
_cell_volume                     3112.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8759
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9546
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23059
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10928
_reflns_number_gt                8113
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²+3.0282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10928
_refine_ls_number_parameters     710
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.1917
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C26 C 0.5518(3) 0.5605(2) 0.55982(18) 0.0287(7) Uani 1 1 d . . . . .
C27 C 0.6588(3) 0.5830(2) 0.5532(2) 0.0360(8) Uani 1 1 d . . . . .
C28 C 0.6773(3) 0.6129(2) 0.6184(2) 0.0330(8) Uani 1 1 d . . . . .
H28A H 0.748357 0.623564 0.612664 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5949(3) 0.6287(2) 0.69440(19) 0.0314(7) Uani 1 1 d . . . . .
C30 C 0.4913(3) 0.6192(3) 0.69750(19) 0.0342(8) Uani 1 1 d . . . . .
H30A H 0.434567 0.634893 0.746297 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4656(2) 0.5887(2) 0.63493(19) 0.0300(7) Uani 1 1 d . . . . .
C7 C 0.3490(3) 0.5918(3) 0.6452(2) 0.0435(10) Uani 1 1 d . . . . .
H7A H 0.343698 0.563341 0.596807 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2821(3) 0.5351(4) 0.7219(4) 0.0784(16) Uani 1 1 d . . . . .
H8A H 0.207824 0.539377 0.725624 0.118 Uiso 1 1 calc R U . . .
H8B H 0.307547 0.468910 0.719255 0.118 Uiso 1 1 calc R U . . .
H8C H 0.287508 0.560096 0.770492 0.118 Uiso 1 1 calc R U . . .
C9 C 0.3062(4) 0.6942(4) 0.6438(4) 0.0835(17) Uani 1 1 d . . . . .
H9A H 0.350931 0.729590 0.593533 0.125 Uiso 1 1 calc R U . . .
H9B H 0.233143 0.695247 0.644833 0.125 Uiso 1 1 calc R U . . .
H9C H 0.307144 0.723240 0.692177 0.125 Uiso 1 1 calc R U . . .
C10 C 0.7519(3) 0.5694(3) 0.4736(3) 0.0561(11) Uani 0.641(8) 1 d . U P A 1
H10B H 0.714495 0.566586 0.433915 0.067 Uiso 0.641(8) 1 calc R U P A 1
C11 C 0.8081(5) 0.4873(5) 0.4638(4) 0.052(2) Uani 0.641(8) 1 d . . P A 1
H11A H 0.865021 0.490133 0.409424 0.078 Uiso 0.641(8) 1 calc R U P A 1
H11B H 0.839228 0.475828 0.506728 0.078 Uiso 0.641(8) 1 calc R U P A 1
H11C H 0.761279 0.435952 0.468052 0.078 Uiso 0.641(8) 1 calc R U P A 1
C12 C 0.8135(6) 0.6635(5) 0.4399(4) 0.058(2) Uani 0.641(8) 1 d . U P A 1
H12A H 0.762839 0.717652 0.451229 0.087 Uiso 0.641(8) 1 calc R U P A 1
H12B H 0.864559 0.668700 0.467211 0.087 Uiso 0.641(8) 1 calc R U P A 1
H12C H 0.851574 0.662870 0.380274 0.087 Uiso 0.641(8) 1 calc R U P A 1
C38 C 0.6149(3) 0.6598(3) 0.7617(2) 0.0355(8) Uani 1 1 d . . . . .
C14 C 0.9745(3) 0.7802(3) 0.7771(2) 0.0532(12) Uani 1 1 d . . . . .
H14A H 1.012629 0.808484 0.720683 0.064 Uiso 1 1 calc R U . . .
H14B H 1.027943 0.753501 0.800565 0.064 Uiso 1 1 calc R U . . .
C15 C 0.9068(3) 0.8539(3) 0.8292(2) 0.0532(11) Uani 1 1 d . . . . .
H15A H 0.949929 0.908330 0.826799 0.064 Uiso 1 1 calc R U . . .
H15B H 0.849131 0.876592 0.808882 0.064 Uiso 1 1 calc R U . . .
C16 C 0.8095(3) 0.8823(3) 0.9688(3) 0.0497(10) Uani 1 1 d . . . . .
H16A H 0.746554 0.909704 0.957266 0.060 Uiso 1 1 calc R U . . .
H16B H 0.857825 0.933863 0.963056 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7763(3) 0.8358(3) 1.0535(2) 0.0483(10) Uani 1 1 d . . . . .
H17A H 0.838570 0.804310 1.063518 0.058 Uiso 1 1 calc R U . . .
H17B H 0.745224 0.883388 1.094227 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6659(3) 0.7182(3) 1.1417(2) 0.0530(11) Uani 1 1 d . . . . .
H18A H 0.633517 0.763042 1.184746 0.064 Uiso 1 1 calc R U . . .
H18B H 0.727584 0.685152 1.151471 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5868(3) 0.6488(3) 1.1453(2) 0.0496(10) Uani 1 1 d . . . . .
H19A H 0.557347 0.617548 1.201681 0.059 Uiso 1 1 calc R U . . .
H19B H 0.527502 0.681583 1.131739 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5664(3) 0.5096(3) 1.0912(3) 0.0486(10) Uani 1 1 d . . . . .
H20A H 0.510788 0.536883 1.070258 0.058 Uiso 1 1 calc R U . . .
H20B H 0.531221 0.483427 1.148790 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6283(4) 0.4340(3) 1.0396(3) 0.0557(11) Uani 1 1 d . . . . .
H21A H 0.687052 0.410038 1.058158 0.067 Uiso 1 1 calc R U . . .
H21B H 0.581952 0.380936 1.045111 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7357(4) 0.4030(3) 0.9030(3) 0.0569(12) Uani 1 1 d . . . . .
H22A H 0.693946 0.347354 0.906146 0.068 Uiso 1 1 calc R U . . .
H22B H 0.795777 0.381779 0.920874 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7767(4) 0.4461(3) 0.8170(3) 0.0574(12) Uani 1 1 d . . . . .
H23A H 0.813833 0.397008 0.779049 0.069 Uiso 1 1 calc R U . . .
H23B H 0.716799 0.473538 0.801327 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8941(3) 0.5607(4) 0.7283(2) 0.0611(13) Uani 1 1 d . . . . .
H24A H 0.837183 0.589956 0.709732 0.073 Uiso 1 1 calc R U . . .
H24B H 0.932775 0.511981 0.690426 0.073 Uiso 1 1 calc R U . . .
C25 C 0.9680(3) 0.6334(4) 0.7265(2) 0.0637(14) Uani 1 1 d . . . . .
H25A H 1.021472 0.605331 0.749377 0.076 Uiso 1 1 calc R U . . .
H25B H 1.005734 0.658374 0.668924 0.076 Uiso 1 1 calc R U . . .
C1 C 0.9323(2) -0.0119(2) 0.10757(17) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.9372(2) -0.0809(2) 0.17381(18) 0.0275(7) Uani 1 1 d . . . . .
C3 C 0.8945(2) -0.0600(2) 0.25477(18) 0.0283(7) Uani 1 1 d . . . . .
H3A H 0.901263 -0.105490 0.296281 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8408(2) 0.0271(2) 0.27813(17) 0.0280(7) Uani 1 1 d . . . . .
C5 C 0.8212(2) 0.0877(2) 0.21608(18) 0.0283(7) Uani 1 1 d . . . . .
H5A H 0.778687 0.143579 0.231556 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8605(2) 0.0698(2) 0.13400(18) 0.0274(7) Uani 1 1 d . . . . .
C32 C 0.8236(2) 0.1384(3) 0.07547(19) 0.0312(7) Uani 1 1 d . . . . .
H32A H 0.851446 0.112547 0.020020 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8692(3) 0.2353(3) 0.0658(2) 0.0403(9) Uani 1 1 d . . . . .
H33A H 0.946814 0.228919 0.048414 0.060 Uiso 1 1 calc R U . . .
H33B H 0.849940 0.275430 0.024102 0.060 Uiso 1 1 calc R U . . .
H33C H 0.840360 0.264046 0.118613 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7026(3) 0.1465(3) 0.1026(2) 0.0514(11) Uani 1 1 d . . . . .
H34A H 0.674447 0.083473 0.108533 0.077 Uiso 1 1 calc R U . . .
H34B H 0.673076 0.174873 0.155538 0.077 Uiso 1 1 calc R U . . .
H34C H 0.682656 0.186257 0.061027 0.077 Uiso 1 1 calc R U . . .
C35 C 1.0018(3) -0.1728(2) 0.15167(19) 0.0325(8) Uani 1 1 d . . . . .
H35A H 1.006586 -0.184943 0.094953 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9537(4) -0.2588(3) 0.2089(2) 0.0526(11) Uani 1 1 d . . . . .
H36A H 0.999646 -0.314747 0.190715 0.079 Uiso 1 1 calc R U . . .
H36B H 0.947192 -0.248637 0.265316 0.079 Uiso 1 1 calc R U . . .
H36C H 0.883132 -0.268214 0.207650 0.079 Uiso 1 1 calc R U . . .
C37 C 1.1150(3) -0.1607(3) 0.1486(2) 0.0433(9) Uani 1 1 d . . . . .
H37A H 1.156725 -0.219796 0.134314 0.065 Uiso 1 1 calc R U . . .
H37B H 1.148143 -0.109917 0.106789 0.065 Uiso 1 1 calc R U . . .
H37C H 1.112595 -0.144766 0.202573 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8058(2) 0.0514(3) 0.36086(19) 0.0314(8) Uani 1 1 d . . . . .
C39 C 0.8995(4) 0.2487(4) 0.5915(3) 0.0717(15) Uani 1 1 d . . . . .
H39A H 0.915657 0.255561 0.531222 0.086 Uiso 1 1 calc R U . . .
H39B H 0.962238 0.267273 0.602205 0.086 Uiso 1 1 calc R U . . .
C40 C 0.8064(4) 0.3090(4) 0.6335(3) 0.0676(14) Uani 1 1 d . . . . .
H40A H 0.785422 0.296379 0.693946 0.081 Uiso 1 1 calc R U . . .
H40B H 0.824154 0.376282 0.619018 0.081 Uiso 1 1 calc R U . . .
C41 C 0.6280(4) 0.3451(3) 0.6492(2) 0.0512(11) Uani 1 1 d . . . . .
H41A H 0.643166 0.413087 0.636438 0.061 Uiso 1 1 calc R U . . .
H41B H 0.605257 0.331106 0.709616 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5422(3) 0.3232(3) 0.6207(2) 0.0501(10) Uani 1 1 d . . . . .
H42A H 0.480526 0.367424 0.642315 0.060 Uiso 1 1 calc R U . . .
H42B H 0.567643 0.330299 0.559680 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4255(3) 0.2049(3) 0.6266(3) 0.0567(12) Uani 1 1 d . . . . .
H43A H 0.444961 0.216006 0.566168 0.068 Uiso 1 1 calc R U . . .
H43B H 0.362021 0.245346 0.653470 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4011(3) 0.1046(4) 0.6524(3) 0.0600(13) Uani 1 1 d . . . . .
H44A H 0.385577 0.092575 0.712326 0.072 Uiso 1 1 calc R U . . .
H44B H 0.337508 0.089392 0.641051 0.072 Uiso 1 1 calc R U . . .
C45 C 0.4688(3) -0.0509(3) 0.6238(3) 0.0546(11) Uani 1 1 d . . . . .
H45A H 0.412684 -0.065088 0.603182 0.065 Uiso 1 1 calc R U . . .
H45B H 0.443500 -0.068296 0.683930 0.065 Uiso 1 1 calc R U . . .
C46 C 0.5685(4) -0.1070(3) 0.5815(3) 0.0560(11) Uani 1 1 d . . . . .
H46A H 0.553544 -0.175065 0.588960 0.067 Uiso 1 1 calc R U . . .
H46B H 0.595595 -0.087805 0.521666 0.067 Uiso 1 1 calc R U . . .
C47 C 0.7416(4) -0.1457(3) 0.5815(3) 0.0725(15) Uani 1 1 d . . . . .
H47A H 0.773353 -0.129502 0.521318 0.087 Uiso 1 1 calc R U . . .
H47B H 0.726190 -0.213688 0.590763 0.087 Uiso 1 1 calc R U . . .
C48 C 0.8178(4) -0.1258(4) 0.6217(4) 0.076 Uani 1 1 d . . . . .
H48A H 0.782078 -0.130747 0.682403 0.091 Uiso 1 1 calc R U . . .
H48B H 0.878688 -0.171931 0.606875 0.091 Uiso 1 1 calc R U . . .
C49 C 0.9291(3) -0.0050(4) 0.6262(3) 0.0701(16) Uani 1 1 d . . . . .
H49A H 0.991744 -0.049345 0.612164 0.084 Uiso 1 1 calc R U . . .
H49B H 0.896761 -0.005256 0.686979 0.084 Uiso 1 1 calc R U . . .
C50 C 0.9618(3) 0.0905(4) 0.5900(3) 0.0623(13) Uani 1 1 d . . . . .
H50A H 1.023052 0.107597 0.603492 0.075 Uiso 1 1 calc R U . . .
H50B H 0.983551 0.093018 0.529270 0.075 Uiso 1 1 calc R U . . .
C10' C 0.7519(3) 0.5694(3) 0.4736(3) 0.0561(11) Uani 0.359(8) 1 d D U P A 2
H10A H 0.740839 0.507360 0.456114 0.067 Uiso 0.359(8) 1 calc R U P A 2
C11' C 0.8610(7) 0.5539(9) 0.4931(7) 0.051(3) Uani 0.359(8) 1 d D U P A 2
H11D H 0.849442 0.509108 0.541628 0.077 Uiso 0.359(8) 1 calc R U P A 2
H11E H 0.917596 0.528860 0.445584 0.077 Uiso 0.359(8) 1 calc R U P A 2
H11F H 0.881713 0.614434 0.503995 0.077 Uiso 0.359(8) 1 calc R U P A 2
C12' C 0.7660(10) 0.6320(8) 0.4059(6) 0.055(4) Uani 0.359(8) 1 d D . P A 2
H12D H 0.829483 0.612641 0.360233 0.082 Uiso 0.359(8) 1 calc R U P A 2
H12E H 0.703695 0.632573 0.389605 0.082 Uiso 0.359(8) 1 calc R U P A 2
H12F H 0.774749 0.695328 0.419367 0.082 Uiso 0.359(8) 1 calc R U P A 2
K1 K 0.69008(5) 0.09931(5) 0.59568(4) 0.02683(19) Uani 1 1 d . . . . .
K2 K 0.74911(6) 0.65438(6) 0.92466(4) 0.0331(2) Uani 1 1 d . . . . .
N4 N 0.6313(2) 0.6835(3) 0.81767(19) 0.0477(8) Uani 1 1 d . . . . .
N2 N 0.7787(2) 0.0711(2) 0.42818(16) 0.0414(8) Uani 1 1 d . . . . .
N1 N 0.9970(2) -0.03378(18) 0.03227(14) 0.0258(6) Uani 1 1 d . . . . .
N3 N 0.5490(2) 0.5155(2) 0.49696(16) 0.0337(6) Uani 1 1 d . . . . .
O1 O 0.8532(2) -0.0338(2) 0.59359(17) 0.0527(7) Uani 1 1 d . . . . .
O2 O 0.6456(2) -0.09100(19) 0.61548(16) 0.0465(7) Uani 1 1 d . . . . .
O3 O 0.48950(18) 0.0467(2) 0.60816(15) 0.0439(6) Uani 1 1 d . . . . .
O4 O 0.51147(19) 0.22877(18) 0.64934(14) 0.0390(6) Uani 1 1 d . . . . .
O5 O 0.7213(2) 0.28978(19) 0.60890(15) 0.0472(7) Uani 1 1 d . . . . .
O6 O 0.8754(2) 0.1546(2) 0.62229(15) 0.0522(8) Uani 1 1 d . . . . .
O7 O 0.84832(19) 0.5180(2) 0.81041(16) 0.0496(7) Uani 1 1 d . . . . .
O8 O 0.90898(18) 0.7074(2) 0.77413(15) 0.0497(7) Uani 1 1 d . . . . .
O9 O 0.86276(19) 0.81339(19) 0.91187(15) 0.0426(6) Uani 1 1 d . . . . .
O10 O 0.69958(19) 0.76797(19) 1.06220(15) 0.0414(6) Uani 1 1 d . . . . .
O11 O 0.63689(17) 0.58057(18) 1.08823(14) 0.0386(6) Uani 1 1 d . . . . .
O12 O 0.67015(19) 0.47085(18) 0.95581(17) 0.0425(6) Uani 1 1 d . . . . .
O14 O 0.6476(3) 0.0451(3) 0.7602(3) 0.0898(11) Uani 1 1 d . U . . .
C54 C 0.5491(12) 0.0055(13) 0.8029(8) 0.075(4) Uani 0.434(17) 1 d . U P B 1
H54A H 0.553821 -0.063411 0.797573 0.090 Uiso 0.434(17) 1 calc R U P B 1
H54B H 0.495149 0.034296 0.780809 0.090 Uiso 0.434(17) 1 calc R U P B 1
C53 C 0.5200(11) 0.0250(12) 0.8902(7) 0.066(4) Uani 0.434(17) 1 d . U P B 1
H53A H 0.445816 0.050254 0.912180 0.079 Uiso 0.434(17) 1 calc R U P B 1
H53B H 0.525898 -0.033909 0.923694 0.079 Uiso 0.434(17) 1 calc R U P B 1
C51 C 0.6360(5) 0.1216(5) 0.8068(3) 0.0877(18) Uani 0.434(17) 1 d . U P B 1
H51A H 0.590613 0.172035 0.791715 0.105 Uiso 0.434(17) 1 calc R U P B 1
H51B H 0.706163 0.147490 0.796548 0.105 Uiso 0.434(17) 1 calc R U P B 1
C52 C 0.5863(6) 0.0881(5) 0.8940(3) 0.099(2) Uani 0.434(17) 1 d . U P B 1
H52A H 0.639588 0.058305 0.916391 0.119 Uiso 0.434(17) 1 calc R U P B 1
H52B H 0.547464 0.140052 0.927959 0.119 Uiso 0.434(17) 1 calc R U P B 1
C51' C 0.6360(5) 0.1216(5) 0.8068(3) 0.0877(18) Uani 0.566(17) 1 d . U P B 2
H51C H 0.590613 0.172035 0.791715 0.105 Uiso 0.566(17) 1 calc R U P B 2
H51D H 0.706163 0.147490 0.796548 0.105 Uiso 0.566(17) 1 calc R U P B 2
C52' C 0.5863(6) 0.0881(5) 0.8940(3) 0.099(2) Uani 0.566(17) 1 d . U P B 2
H52C H 0.523381 0.128451 0.922275 0.119 Uiso 0.566(17) 1 calc R U P B 2
H52D H 0.637345 0.087511 0.922891 0.119 Uiso 0.566(17) 1 calc R U P B 2
C53' C 0.5516(8) -0.0201(8) 0.8909(5) 0.062(3) Uani 0.566(17) 1 d . U P B 2
H53C H 0.585633 -0.066608 0.920481 0.074 Uiso 0.566(17) 1 calc R U P B 2
H53D H 0.473553 -0.025332 0.916399 0.074 Uiso 0.566(17) 1 calc R U P B 2
C54' C 0.5866(9) -0.0355(8) 0.8084(6) 0.067(3) Uani 0.566(17) 1 d . U P B 2
H54C H 0.525022 -0.042958 0.791815 0.081 Uiso 0.566(17) 1 calc R U P B 2
H54D H 0.631742 -0.094039 0.798130 0.081 Uiso 0.566(17) 1 calc R U P B 2
O1_1 O 0.9109(5) 0.5415(4) 0.9718(4) 0.0593(15) Uiso 0.5 1 d D U P C -1
C1_1 C 1.0151(7) 0.5192(8) 0.9180(7) 0.049(3) Uiso 0.5 1 d D U P C -1
H1A_1 H 1.051446 0.577892 0.890023 0.059 Uiso 0.5 1 calc R U P C -1
H1AB_1 H 1.012212 0.479641 0.875283 0.059 Uiso 0.5 1 calc R U P C -1
C2_1 C 1.0736(12) 0.4684(11) 0.9657(8) 0.085(5) Uiso 0.5 1 d D U P C -1
H2A_1 H 1.144330 0.495062 0.951888 0.102 Uiso 0.5 1 calc R U P C -1
H2AB_1 H 1.082984 0.400458 0.955828 0.102 Uiso 0.5 1 calc R U P C -1
C3_1 C 1.0019(10) 0.4833(10) 1.0558(8) 0.079(4) Uiso 0.5 1 d D U P C -1
H3A_1 H 0.965948 0.424658 1.084227 0.095 Uiso 0.5 1 calc R U P C -1
H3AB_1 H 1.043383 0.504500 1.087035 0.095 Uiso 0.5 1 calc R U P C -1
C4_1 C 0.9237(9) 0.5584(8) 1.0463(7) 0.057(3) Uiso 0.5 1 d D U P C -1
H4A_1 H 0.855296 0.553245 1.093309 0.069 Uiso 0.5 1 calc R U P C -1
H4AB_1 H 0.951285 0.621942 1.042560 0.069 Uiso 0.5 1 calc R U P C -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
C26 N3 1.337(4) . ?
C26 C27 1.463(5) . ?
C26 C31 1.472(4) . ?
C27 C28 1.363(5) . ?
C27 C10' 1.517(5) . ?
C27 C10 1.517(5) . ?
C28 C29 1.414(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.396(5) . ?
C29 C38 1.415(5) . ?
C30 C31 1.375(4) . ?
C30 H30A 0.9500 . ?
C31 C7 1.517(5) . ?
C7 C8 1.507(6) . ?
C7 C9 1.532(7) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.339(8) . ?
C10 C12 1.575(8) . ?
C10 H10B 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C38 N4 1.161(5) . ?
C14 O8 1.425(5) . ?
C14 C15 1.489(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O9 1.425(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O9 1.428(5) . ?
C16 C17 1.482(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O10 1.422(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O10 1.424(5) . ?
C18 C19 1.486(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O11 1.415(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O11 1.421(4) . ?
C20 C21 1.478(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O12 1.423(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O12 1.424(5) . ?
C22 C23 1.483(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O7 1.425(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O7 1.430(5) . ?
C24 C25 1.477(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O8 1.419(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C1 N1 1.340(4) . ?
C1 C2 1.460(4) . ?
C1 C6 1.460(5) . ?
C2 C3 1.373(4) . ?
C2 C35 1.523(5) . ?
C3 C4 1.410(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(5) . ?
C4 C13 1.417(4) . ?
C5 C6 1.378(4) . ?
C5 H5A 0.9500 . ?
C6 C32 1.534(5) . ?
C32 C33 1.519(5) . ?
C32 C34 1.528(5) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.524(5) . ?
C35 C37 1.532(5) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C13 N2 1.154(4) . ?
C39 O6 1.409(6) . ?
C39 C40 1.469(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O5 1.416(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O5 1.426(5) . ?
C41 C42 1.478(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O4 1.423(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O4 1.427(5) . ?
C43 C44 1.477(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O3 1.422(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O3 1.417(5) . ?
C45 C46 1.498(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O2 1.413(5) . ?
C46 K1 3.534(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O2 1.425(5) . ?
C47 C48 1.495(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O1 1.406(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O1 1.440(5) . ?
C49 C50 1.469(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O6 1.409(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C10' C12' 1.372(8) . ?
C10' C11' 1.626(8) . ?
C10' H10A 1.0000 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
K1 O14 2.758(4) . ?
K1 O2 2.777(3) . ?
K1 N2 2.787(3) . ?
K1 O3 2.788(2) . ?
K1 O1 2.798(3) . ?
K1 O5 2.817(3) . ?
K1 O4 2.860(2) . ?
K1 O6 2.880(3) . ?
K1 C51' 3.530(6) . ?
K2 O9 2.769(3) . ?
K2 O8 2.803(2) . ?
K2 O12 2.819(3) . ?
K2 O7 2.829(3) . ?
K2 O11 2.837(2) . ?
K2 N4 2.848(3) . ?
K2 O10 2.876(2) . ?
K2 O1_1 2.933(6) . ?
N1 N1 1.391(5) 2_755 ?
N3 N3 1.389(6) 2_666 ?
O14 C51' 1.388(7) . ?
O14 C51 1.388(7) . ?
O14 C54 1.396(13) . ?
O14 C54' 1.464(10) . ?
C54 C53 1.479(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C53 C52 1.334(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C51 C52 1.469(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51' C52' 1.469(7) . ?
C51' H51C 0.9900 . ?
C51' H51D 0.9900 . ?
C52' C53' 1.653(13) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C53' C54' 1.377(12) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
O1_1 C1_1 1.415(11) . ?
O1_1 C4_1 1.418(11) . ?
C1_1 C2_1 1.458(12) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C3_1 1.546(14) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.491(12) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 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
N3 C26 C27 114.1(3) . . ?
N3 C26 C31 130.6(3) . . ?
C27 C26 C31 115.2(3) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 C10' 119.0(3) . . ?
C26 C27 C10' 119.8(3) . . ?
C28 C27 C10 119.0(3) . . ?
C26 C27 C10 119.8(3) . . ?
C27 C28 C29 122.6(3) . . ?
C27 C28 H28A 118.7 . . ?
C29 C28 H28A 118.7 . . ?
C30 C29 C28 116.3(3) . . ?
C30 C29 C38 121.3(3) . . ?
C28 C29 C38 122.2(3) . . ?
C31 C30 C29 124.6(3) . . ?
C31 C30 H30A 117.7 . . ?
C29 C30 H30A 117.7 . . ?
C30 C31 C26 118.9(3) . . ?
C30 C31 C7 117.6(3) . . ?
C26 C31 C7 123.3(3) . . ?
C8 C7 C31 112.7(3) . . ?
C8 C7 C9 111.0(4) . . ?
C31 C7 C9 110.5(4) . . ?
C8 C7 H7A 107.5 . . ?
C31 C7 H7A 107.5 . . ?
C9 C7 H7A 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C27 119.8(4) . . ?
C11 C10 C12 118.3(5) . . ?
C27 C10 C12 110.9(4) . . ?
C11 C10 H10B 101.2 . . ?
C27 C10 H10B 101.2 . . ?
C12 C10 H10B 101.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C38 C29 178.6(4) . . ?
O8 C14 C15 109.1(3) . . ?
O8 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
O8 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O9 C15 C14 108.3(3) . . ?
O9 C15 H15A 110.0 . . ?
C14 C15 H15A 110.0 . . ?
O9 C15 H15B 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
O9 C16 C17 108.6(3) . . ?
O9 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
O9 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O10 C17 C16 108.8(3) . . ?
O10 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
O10 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O10 C18 C19 108.5(3) . . ?
O10 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
O10 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O11 C19 C18 109.2(3) . . ?
O11 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
O11 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
O11 C20 C21 108.5(3) . . ?
O11 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
O11 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O12 C21 C20 109.2(3) . . ?
O12 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
O12 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O12 C22 C23 109.4(3) . . ?
O12 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
O12 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
O7 C23 C22 109.7(3) . . ?
O7 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
O7 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O7 C24 C25 109.5(3) . . ?
O7 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
O7 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O8 C25 C24 108.8(3) . . ?
O8 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
O8 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N1 C1 C2 113.8(3) . . ?
N1 C1 C6 130.8(3) . . ?
C2 C1 C6 115.3(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C35 119.6(3) . . ?
C1 C2 C35 119.0(3) . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C13 121.5(3) . . ?
C3 C4 C13 121.4(3) . . ?
C6 C5 C4 123.2(3) . . ?
C6 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C32 116.6(3) . . ?
C1 C6 C32 123.8(3) . . ?
C33 C32 C34 110.5(3) . . ?
C33 C32 C6 111.5(3) . . ?
C34 C32 C6 112.2(3) . . ?
C33 C32 H32A 107.5 . . ?
C34 C32 H32A 107.5 . . ?
C6 C32 H32A 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C35 C36 114.4(3) . . ?
C2 C35 C37 109.4(3) . . ?
C36 C35 C37 110.2(3) . . ?
C2 C35 H35A 107.5 . . ?
C36 C35 H35A 107.5 . . ?
C37 C35 H35A 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C13 C4 179.1(3) . . ?
O6 C39 C40 107.8(4) . . ?
O6 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O6 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.5 . . ?
O5 C40 C39 109.3(4) . . ?
O5 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O5 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O5 C41 C42 109.4(3) . . ?
O5 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O5 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
O4 C42 C41 109.0(3) . . ?
O4 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O4 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O4 C43 C44 109.7(4) . . ?
O4 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
O4 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O3 C44 C43 109.3(3) . . ?
O3 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O3 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O3 C45 C46 109.4(3) . . ?
O3 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
O3 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O2 C46 C45 109.1(3) . . ?
O2 C46 K1 47.30(17) . . ?
C45 C46 K1 82.6(2) . . ?
O2 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
K1 C46 H46A 157.1 . . ?
O2 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
K1 C46 H46B 84.0 . . ?
H46A C46 H46B 108.3 . . ?
O2 C47 C48 109.4(4) . . ?
O2 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O2 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
O1 C48 C47 107.6(4) . . ?
O1 C48 H48A 110.2 . . ?
C47 C48 H48A 110.2 . . ?
O1 C48 H48B 110.2 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
O1 C49 C50 108.3(3) . . ?
O1 C49 H49A 110.0 . . ?
C50 C49 H49A 110.0 . . ?
O1 C49 H49B 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
O6 C50 C49 108.7(4) . . ?
O6 C50 H50A 109.9 . . ?
C49 C50 H50A 109.9 . . ?
O6 C50 H50B 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C12' C10' C27 120.3(6) . . ?
C12' C10' C11' 110.7(7) . . ?
C27 C10' C11' 109.4(5) . . ?
C12' C10' H10A 105.1 . . ?
C27 C10' H10A 105.1 . . ?
C11' C10' H10A 105.1 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O14 K1 O2 74.20(11) . . ?
O14 K1 N2 153.16(12) . . ?
O2 K1 N2 84.83(9) . . ?
O14 K1 O3 91.23(10) . . ?
O2 K1 O3 60.60(8) . . ?
N2 K1 O3 92.88(8) . . ?
O14 K1 O1 76.28(11) . . ?
O2 K1 O1 61.61(9) . . ?
N2 K1 O1 79.10(9) . . ?
O3 K1 O1 122.12(9) . . ?
O14 K1 O5 94.93(10) . . ?
O2 K1 O5 168.99(8) . . ?
N2 K1 O5 106.10(9) . . ?
O3 K1 O5 118.99(8) . . ?
O1 K1 O5 118.28(9) . . ?
O14 K1 O4 86.79(10) . . ?
O2 K1 O4 116.45(8) . . ?
N2 K1 O4 118.01(8) . . ?
O3 K1 O4 59.88(8) . . ?
O1 K1 O4 162.88(8) . . ?
O5 K1 O4 59.99(8) . . ?
O14 K1 O6 76.70(10) . . ?
O2 K1 O6 118.85(9) . . ?
N2 K1 O6 99.90(8) . . ?
O3 K1 O6 167.14(7) . . ?
O1 K1 O6 59.80(9) . . ?
O5 K1 O6 58.75(9) . . ?
O4 K1 O6 114.16(8) . . ?
O14 K1 C51' 21.32(13) . . ?
O2 K1 C51' 95.15(11) . . ?
N2 K1 C51' 167.16(13) . . ?
O3 K1 C51' 98.30(12) . . ?
O1 K1 C51' 89.57(13) . . ?
O5 K1 C51' 73.89(11) . . ?
O4 K1 C51' 73.49(13) . . ?
O6 K1 C51' 68.83(12) . . ?
O14 K1 C46 88.61(11) . . ?
O2 K1 C46 21.95(10) . . ?
N2 K1 C46 76.95(10) . . ?
O3 K1 C46 42.19(10) . . ?
O1 K1 C46 80.66(10) . . ?
O5 K1 C46 161.04(10) . . ?
O4 K1 C46 101.75(9) . . ?
O6 K1 C46 139.93(11) . . ?
C51' K1 C46 107.38(12) . . ?
O9 K2 O8 60.73(8) . . ?
O9 K2 O12 165.37(8) . . ?
O8 K2 O12 120.39(9) . . ?
O9 K2 O7 116.61(8) . . ?
O8 K2 O7 60.06(9) . . ?
O12 K2 O7 60.69(8) . . ?
O9 K2 O11 115.05(7) . . ?
O8 K2 O11 163.95(8) . . ?
O12 K2 O11 59.34(8) . . ?
O7 K2 O11 115.30(9) . . ?
O9 K2 N4 109.46(9) . . ?
O8 K2 N4 78.64(8) . . ?
O12 K2 N4 84.55(9) . . ?
O7 K2 N4 78.87(9) . . ?
O11 K2 N4 116.45(8) . . ?
O9 K2 O10 59.41(7) . . ?
O8 K2 O10 120.10(8) . . ?
O12 K2 O10 117.89(8) . . ?
O7 K2 O10 161.27(8) . . ?
O11 K2 O10 58.69(7) . . ?
N4 K2 O10 119.86(9) . . ?
O9 K2 O1_1 88.57(14) . . ?
O8 K2 O1_1 88.24(13) . . ?
O12 K2 O1_1 77.02(13) . . ?
O7 K2 O1_1 69.21(13) . . ?
O11 K2 O1_1 75.99(13) . . ?
N4 K2 O1_1 147.89(14) . . ?
O10 K2 O1_1 92.11(13) . . ?
C38 N4 K2 148.0(3) . . ?
C13 N2 K1 171.5(3) . . ?
C1 N1 N1 116.2(3) . 2_755 ?
C26 N3 N3 117.0(3) . 2_666 ?
C48 O1 C49 114.0(4) . . ?
C48 O1 K1 113.8(2) . . ?
C49 O1 K1 115.4(3) . . ?
C46 O2 C47 112.8(4) . . ?
C46 O2 K1 110.8(2) . . ?
C47 O2 K1 109.8(2) . . ?
C45 O3 C44 112.8(3) . . ?
C45 O3 K1 117.0(2) . . ?
C44 O3 K1 117.1(2) . . ?
C42 O4 C43 111.5(3) . . ?
C42 O4 K1 110.8(2) . . ?
C43 O4 K1 112.5(2) . . ?
C40 O5 C41 111.7(3) . . ?
C40 O5 K1 117.3(3) . . ?
C41 O5 K1 116.0(2) . . ?
C39 O6 C50 112.9(4) . . ?
C39 O6 K1 111.0(2) . . ?
C50 O6 K1 110.9(2) . . ?
C23 O7 C24 112.9(3) . . ?
C23 O7 K2 110.8(2) . . ?
C24 O7 K2 111.6(2) . . ?
C25 O8 C14 112.7(3) . . ?
C25 O8 K2 116.8(3) . . ?
C14 O8 K2 115.1(2) . . ?
C15 O9 C16 112.4(3) . . ?
C15 O9 K2 112.5(2) . . ?
C16 O9 K2 115.4(2) . . ?
C17 O10 C18 112.0(3) . . ?
C17 O10 K2 114.8(2) . . ?
C18 O10 K2 115.9(2) . . ?
C19 O11 C20 112.0(3) . . ?
C19 O11 K2 115.3(2) . . ?
C20 O11 K2 112.2(2) . . ?
C21 O12 C22 112.3(3) . . ?
C21 O12 K2 117.1(2) . . ?
C22 O12 K2 115.1(2) . . ?
C51 O14 C54 98.7(7) . . ?
C51' O14 C54' 112.5(5) . . ?
C51' O14 K1 112.4(3) . . ?
C51 O14 K1 112.4(3) . . ?
C54 O14 K1 115.8(7) . . ?
C54' O14 K1 127.3(4) . . ?
O14 C54 C53 106.5(10) . . ?
O14 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
O14 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
C52 C53 C54 108.1(10) . . ?
C52 C53 H53A 110.1 . . ?
C54 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C54 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
O14 C51 C52 107.6(5) . . ?
O14 C51 H51A 110.2 . . ?
C52 C51 H51A 110.2 . . ?
O14 C51 H51B 110.2 . . ?
C52 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
C53 C52 C51 101.5(7) . . ?
C53 C52 H52A 111.5 . . ?
C51 C52 H52A 111.5 . . ?
C53 C52 H52B 111.5 . . ?
C51 C52 H52B 111.5 . . ?
H52A C52 H52B 109.3 . . ?
O14 C51' C52' 107.6(5) . . ?
O14 C51' K1 46.3(3) . . ?
C52' C51' K1 151.0(4) . . ?
O14 C51' H51C 110.2 . . ?
C52' C51' H51C 110.2 . . ?
K1 C51' H51C 76.0 . . ?
O14 C51' H51D 110.2 . . ?
C52' C51' H51D 110.2 . . ?
K1 C51' H51D 93.4 . . ?
H51C C51' H51D 108.5 . . ?
C51' C52' C53' 103.8(5) . . ?
C51' C52' H52C 111.0 . . ?
C53' C52' H52C 111.0 . . ?
C51' C52' H52D 111.0 . . ?
C53' C52' H52D 111.0 . . ?
H52C C52' H52D 109.0 . . ?
C54' C53' C52' 105.4(7) . . ?
C54' C53' H53C 110.7 . . ?
C52' C53' H53C 110.7 . . ?
C54' C53' H53D 110.7 . . ?
C52' C53' H53D 110.7 . . ?
H53C C53' H53D 108.8 . . ?
C53' C54' O14 109.0(8) . . ?
C53' C54' H54C 109.9 . . ?
O14 C54' H54C 109.9 . . ?
C53' C54' H54D 109.9 . . ?
O14 C54' H54D 109.9 . . ?
H54C C54' H54D 108.3 . . ?
C1_1 O1_1 C4_1 104.2(8) . . ?
C1_1 O1_1 K2 125.5(5) . . ?
C4_1 O1_1 K2 118.4(6) . . ?
O1_1 C1_1 C2_1 109.0(9) . . ?
O1_1 C1_1 H1A_1 109.9 . . ?
C2_1 C1_1 H1A_1 109.9 . . ?
O1_1 C1_1 H1AB_1 109.9 . . ?
C2_1 C1_1 H1AB_1 109.9 . . ?
H1A_1 C1_1 H1AB_1 108.3 . . ?
C1_1 C2_1 C3_1 103.2(9) . . ?
C1_1 C2_1 H2A_1 111.1 . . ?
C3_1 C2_1 H2A_1 111.1 . . ?
C1_1 C2_1 H2AB_1 111.1 . . ?
C3_1 C2_1 H2AB_1 111.1 . . ?
H2A_1 C2_1 H2AB_1 109.1 . . ?
C4_1 C3_1 C2_1 103.0(9) . . ?
C4_1 C3_1 H3A_1 111.2 . . ?
C2_1 C3_1 H3A_1 111.2 . . ?
C4_1 C3_1 H3AB_1 111.2 . . ?
C2_1 C3_1 H3AB_1 111.2 . . ?
H3A_1 C3_1 H3AB_1 109.1 . . ?
O1_1 C4_1 C3_1 104.4(9) . . ?
O1_1 C4_1 H4A_1 110.9 . . ?
C3_1 C4_1 H4A_1 110.9 . . ?
O1_1 C4_1 H4AB_1 110.9 . . ?
C3_1 C4_1 H4AB_1 110.9 . . ?
H4A_1 C4_1 H4AB_1 108.9 . . ?

_refine_diff_density_max         1.029
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1911541'
loop_
_audit_author_name
_audit_author_address
'Xinping Wang'
;Nanjing University
China
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H104 K2 N4 O19'
_chemical_formula_weight         1311.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.9960(6)
_cell_length_b                   26.8623(14)
_cell_length_c                   22.3220(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.922(3)
_cell_angle_gamma                90
_cell_volume                     7624.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5667
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      42.01

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.077
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2745
_exptl_absorpt_correction_T_max  0.3667
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTONII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145339
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         53.958
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13894
_reflns_number_gt                10150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13894
_refine_ls_number_parameters     967
_refine_ls_number_restraints     1482
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.08185(6) 0.41454(3) 0.82264(3) 0.04259(18) Uani 1 1 d . . . . .
K2 K 0.35536(8) 0.25863(3) 0.49358(4) 0.0626(3) Uani 1 1 d . . . . .
O1 O 0.27270(18) 0.43115(8) 0.80573(10) 0.0417(5) Uani 1 1 d . . . . .
O4 O 0.08486(17) 0.50191(8) 0.76989(10) 0.0398(5) Uani 1 1 d . . . . .
O3 O 0.15260(19) 0.57120(8) 0.82026(11) 0.0473(6) Uani 1 1 d . . . . .
O2 O 0.2869(2) 0.40739(8) 0.71107(11) 0.0509(6) Uani 1 1 d . . . . .
O10 O 0.0968(2) 0.31376(9) 0.77352(11) 0.0552(7) Uani 1 1 d . . . . .
O6 O 0.1866(2) 0.42898(10) 0.94015(11) 0.0581(7) Uani 1 1 d . . . . .
O7 O -0.0149(2) 0.47256(10) 0.90845(11) 0.0573(7) Uani 1 1 d . . . . .
N1 N 0.2708(2) 0.48879(9) 0.72940(11) 0.0349(6) Uani 1 1 d . . . . .
O9 O -0.0502(2) 0.38470(9) 0.71727(12) 0.0558(7) Uani 1 1 d . . . . .
N2 N 0.2501(2) 0.52952(9) 0.76453(11) 0.0344(6) Uani 1 1 d . . . . .
O5 O 0.1954(2) 0.32918(10) 0.90235(12) 0.0603(7) Uani 1 1 d . . . . .
O8 O -0.1551(2) 0.43714(11) 0.79774(13) 0.0662(7) Uani 1 1 d . . . . .
C13 C 0.3184(3) 0.61221(12) 0.74682(15) 0.0390(7) Uani 1 1 d . . . . .
C8 C 0.3297(3) 0.56738(11) 0.78145(14) 0.0367(7) Uani 1 1 d . . . . .
C6 C 0.3842(3) 0.50151(12) 0.65607(15) 0.0395(8) Uani 1 1 d . . . . .
C27 C 0.1545(3) 0.53426(12) 0.78633(14) 0.0366(7) Uani 1 1 d . . . . .
C9 C 0.4136(3) 0.56116(12) 0.83171(15) 0.0422(8) Uani 1 1 d . . . . .
C28 C 0.2776(3) 0.43874(12) 0.75117(15) 0.0378(7) Uani 1 1 d . . . . .
C4 C 0.3086(3) 0.51830(13) 0.54963(15) 0.0448(8) Uani 1 1 d . . . . .
C2 C 0.1925(3) 0.50315(12) 0.61979(14) 0.0403(8) Uani 1 1 d . . . . .
C5 C 0.3956(3) 0.51153(12) 0.59631(16) 0.0455(8) Uani 1 1 d . . . . .
H5 H 0.464094 0.513705 0.587681 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2815(3) 0.49834(11) 0.66722(14) 0.0361(7) Uani 1 1 d . . . . .
C3 C 0.2078(3) 0.51404(13) 0.56105(15) 0.0451(8) Uani 1 1 d . . . . .
H3 H 0.148589 0.518590 0.528537 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4256(3) 0.51454(14) 0.87129(16) 0.0508(9) Uani 1 1 d . . . . .
H20 H 0.379972 0.487955 0.848278 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4817(3) 0.49270(13) 0.70549(16) 0.0472(9) Uani 1 1 d . . . . .
H24 H 0.458564 0.489919 0.745395 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3911(3) 0.65022(13) 0.76522(17) 0.0489(9) Uani 1 1 d . . . . .
H12 H 0.384543 0.680498 0.742746 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2294(3) 0.62070(12) 0.69278(15) 0.0435(8) Uani 1 1 d . . . . .
H14 H 0.190016 0.588643 0.684150 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0818(3) 0.49299(15) 0.62868(16) 0.0527(9) Uani 1 1 d . . . . .
H17 H 0.085256 0.488750 0.673554 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4727(3) 0.64477(14) 0.81544(19) 0.0551(10) Uani 1 1 d . . . . .
N3 N 0.3337(3) 0.53486(16) 0.43945(16) 0.0836(12) Uani 1 1 d . . . . .
C7 C 0.3219(3) 0.52814(15) 0.48791(17) 0.0577(10) Uani 1 1 d . . . . .
C10 C 0.4843(3) 0.60013(14) 0.84859(18) 0.0540(9) Uani 1 1 d . . . . .
H10 H 0.540868 0.596412 0.882838 0.065 Uiso 1 1 calc R U . . .
C29 C 0.0767(3) 0.32382(14) 0.70940(17) 0.0581(10) Uani 1 1 d . . . . .
H29A H 0.091446 0.293783 0.686888 0.070 Uiso 1 1 calc R U . . .
H29B H 0.123040 0.351007 0.700859 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2568(4) 0.39365(17) 0.97332(19) 0.0693(12) Uani 1 1 d . . . . .
H37A H 0.222611 0.375872 1.002828 0.083 Uiso 1 1 calc R U . . .
H37B H 0.320292 0.410631 0.996467 0.083 Uiso 1 1 calc R U . . .
C32 C -0.1594(3) 0.45084(16) 0.7363(2) 0.0641(11) Uani 1 1 d . . . . .
H32A H -0.099780 0.473070 0.733555 0.077 Uiso 1 1 calc R U . . .
H32B H -0.225725 0.468846 0.719928 0.077 Uiso 1 1 calc R U . . .
C38 C 0.2869(3) 0.35730(16) 0.9286(2) 0.0653(11) Uani 1 1 d . . . . .
H38A H 0.313361 0.375355 0.896207 0.078 Uiso 1 1 calc R U . . .
H38B H 0.343119 0.334851 0.949942 0.078 Uiso 1 1 calc R U . . .
C15 C 0.1522(3) 0.66000(15) 0.70712(19) 0.0600(10) Uani 1 1 d . . . . .
H15A H 0.093261 0.663386 0.672007 0.090 Uiso 1 1 calc R U . . .
H15B H 0.188366 0.692049 0.715307 0.090 Uiso 1 1 calc R U . . .
H15C H 0.125520 0.649658 0.743187 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2692(3) 0.63509(14) 0.63477(17) 0.0592(10) Uani 1 1 d . . . . .
H16A H 0.209525 0.637200 0.599940 0.089 Uiso 1 1 calc R U . . .
H16B H 0.318766 0.609785 0.626461 0.089 Uiso 1 1 calc R U . . .
H16C H 0.304703 0.667431 0.640999 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5347(3) 0.44325(15) 0.6948(2) 0.0637(11) Uani 1 1 d . . . . .
H26A H 0.484094 0.415976 0.693101 0.096 Uiso 1 1 calc R U . . .
H26B H 0.594987 0.437371 0.728497 0.096 Uiso 1 1 calc R U . . .
H26C H 0.558832 0.444881 0.656075 0.096 Uiso 1 1 calc R U . . .
C25 C 0.5593(3) 0.53596(15) 0.71102(19) 0.0606(10) Uani 1 1 d . . . . .
H25A H 0.589958 0.537172 0.674442 0.091 Uiso 1 1 calc R U . . .
H25B H 0.615380 0.531189 0.747345 0.091 Uiso 1 1 calc R U . . .
H25C H 0.522492 0.567261 0.714823 0.091 Uiso 1 1 calc R U . . .
C35 C 0.0775(4) 0.49867(15) 0.9383(2) 0.0652(12) Uani 1 1 d . . . . .
H35A H 0.057841 0.526068 0.963460 0.078 Uiso 1 1 calc R U . . .
H35B H 0.113263 0.513304 0.907410 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2050(3) 0.30420(14) 0.79830(18) 0.0596(11) Uani 1 1 d . . . . .
H40A H 0.247155 0.334459 0.795411 0.072 Uiso 1 1 calc R U . . .
H40B H 0.230750 0.277195 0.775037 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5377(3) 0.49506(16) 0.88692(19) 0.0669(12) Uani 1 1 d . . . . .
H21A H 0.564306 0.490984 0.849229 0.100 Uiso 1 1 calc R U . . .
H21B H 0.538815 0.462848 0.907666 0.100 Uiso 1 1 calc R U . . .
H21C H 0.582154 0.518773 0.913971 0.100 Uiso 1 1 calc R U . . .
C31 C -0.1538(3) 0.40403(16) 0.69960(19) 0.0609(10) Uani 1 1 d . . . . .
H31A H -0.205605 0.379333 0.707933 0.073 Uiso 1 1 calc R U . . .
H31B H -0.169771 0.411700 0.655259 0.073 Uiso 1 1 calc R U . . .
C34 C -0.0813(4) 0.50452(16) 0.8663(2) 0.0700(12) Uani 1 1 d . . . . .
H34A H -0.043994 0.515914 0.834314 0.084 Uiso 1 1 calc R U . . .
H34B H -0.100683 0.534142 0.887904 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2159(4) 0.28922(15) 0.86396(19) 0.0677(12) Uani 1 1 d . . . . .
H39A H 0.166469 0.261611 0.866457 0.081 Uiso 1 1 calc R U . . .
H39B H 0.288109 0.276713 0.879487 0.081 Uiso 1 1 calc R U . . .
C36 C 0.1491(4) 0.46381(16) 0.97775(18) 0.0652(12) Uani 1 1 d . . . . .
H36A H 0.208722 0.482289 1.002743 0.078 Uiso 1 1 calc R U . . .
H36B H 0.111133 0.446414 1.005779 0.078 Uiso 1 1 calc R U . . .
C18 C 0.0422(3) 0.44375(16) 0.59700(19) 0.0661(11) Uani 1 1 d . . . . .
H18A H -0.028965 0.436895 0.603134 0.099 Uiso 1 1 calc R U . . .
H18B H 0.089278 0.416619 0.614603 0.099 Uiso 1 1 calc R U . . .
H18C H 0.041049 0.446344 0.553075 0.099 Uiso 1 1 calc R U . . .
C30 C -0.0354(4) 0.33856(15) 0.68883(18) 0.0614(11) Uani 1 1 d . . . . .
H30A H -0.052883 0.342200 0.643730 0.074 Uiso 1 1 calc R U . . .
H30B H -0.081913 0.312777 0.700663 0.074 Uiso 1 1 calc R U . . .
C33 C -0.1754(4) 0.47701(19) 0.8383(2) 0.0789(14) Uani 1 1 d . . . . .
H33A H -0.207052 0.462478 0.871056 0.095 Uiso 1 1 calc R U . . .
H33B H -0.227148 0.500421 0.814629 0.095 Uiso 1 1 calc R U . . .
C22 C 0.3863(4) 0.52555(18) 0.93023(19) 0.0726(13) Uani 1 1 d . . . . .
H22A H 0.313200 0.536976 0.919736 0.109 Uiso 1 1 calc R U . . .
H22B H 0.430210 0.551494 0.953606 0.109 Uiso 1 1 calc R U . . .
H22C H 0.390499 0.495192 0.954968 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0041(3) 0.53482(18) 0.6061(2) 0.0715(12) Uani 1 1 d . . . . .
H19A H -0.001241 0.539624 0.562068 0.107 Uiso 1 1 calc R U . . .
H19B H 0.028777 0.565671 0.627848 0.107 Uiso 1 1 calc R U . . .
H19C H -0.065086 0.526042 0.613971 0.107 Uiso 1 1 calc R U . . .
N4 N 0.6006(4) 0.71785(16) 0.8516(2) 0.1111(17) Uani 1 1 d . . . . .
C23 C 0.5442(4) 0.68550(17) 0.8357(2) 0.0784(14) Uani 1 1 d . . . . .
O1_1 O 0.2931(4) 0.27518(15) 0.6046(2) 0.0814(15) Uani 0.706(4) 1 d D U P A 1
O2_1 O 0.3525(6) 0.35476(17) 0.5350(3) 0.124(3) Uani 0.706(4) 1 d D U P A 1
O3_1 O 0.3697(6) 0.33973(17) 0.4132(3) 0.119(2) Uani 0.706(4) 1 d D U P A 1
O4_1 O 0.4239(4) 0.24294(14) 0.38268(19) 0.0652(12) Uani 0.706(4) 1 d D U P A 1
O5_1 O 0.3654(3) 0.16260(14) 0.45059(17) 0.0625(12) Uani 0.706(4) 1 d D U P A 1
O6_1 O 0.3360(4) 0.17997(13) 0.56828(18) 0.0676(13) Uani 0.706(4) 1 d D U P A 1
C1_1 C 0.3312(9) 0.3219(3) 0.6300(4) 0.087(3) Uani 0.706(4) 1 d D U P A 1
H1A_1 H 0.408825 0.320682 0.642671 0.105 Uiso 0.706(4) 1 calc R U P A 1
H1AB_1 H 0.302062 0.328878 0.666764 0.105 Uiso 0.706(4) 1 calc R U P A 1
C2_1 C 0.3000(9) 0.3621(3) 0.5841(4) 0.103(3) Uani 0.706(4) 1 d D U P A 1
H2A_1 H 0.222966 0.361434 0.568584 0.124 Uiso 0.706(4) 1 calc R U P A 1
H2AB_1 H 0.319260 0.394923 0.603315 0.124 Uiso 0.706(4) 1 calc R U P A 1
C3_1 C 0.3342(11) 0.3934(3) 0.4914(4) 0.190(6) Uani 0.706(4) 1 d D U P A 1
H3A_1 H 0.352677 0.425795 0.512030 0.228 Uiso 0.706(4) 1 calc R U P A 1
H3AB_1 H 0.258685 0.394246 0.471515 0.228 Uiso 0.706(4) 1 calc R U P A 1
C4_1 C 0.3985(12) 0.3854(3) 0.4445(5) 0.171(5) Uani 0.706(4) 1 d D U P A 1
H4A_1 H 0.387386 0.413273 0.414845 0.205 Uiso 0.706(4) 1 calc R U P A 1
H4AB_1 H 0.473975 0.384566 0.464432 0.205 Uiso 0.706(4) 1 calc R U P A 1
C5_1 C 0.4293(12) 0.3301(3) 0.3679(5) 0.104(3) Uani 0.706(4) 1 d D U P A 1
H5A_1 H 0.505193 0.329641 0.386894 0.124 Uiso 0.706(4) 1 calc R U P A 1
H5AB_1 H 0.416988 0.356784 0.336605 0.124 Uiso 0.706(4) 1 calc R U P A 1
C6_1 C 0.3974(10) 0.2811(3) 0.3385(4) 0.086(3) Uani 0.706(4) 1 d D U P A 1
H6A_1 H 0.320732 0.280868 0.321711 0.103 Uiso 0.706(4) 1 calc R U P A 1
H6AB_1 H 0.434043 0.275512 0.304356 0.103 Uiso 0.706(4) 1 calc R U P A 1
C7_1 C 0.3991(10) 0.1947(3) 0.3576(4) 0.071(3) Uani 0.706(4) 1 d D U P A 1
H7A_1 H 0.437865 0.188456 0.324540 0.085 Uiso 0.706(4) 1 calc R U P A 1
H7AB_1 H 0.322851 0.192514 0.339819 0.085 Uiso 0.706(4) 1 calc R U P A 1
C8_1 C 0.4283(7) 0.1568(2) 0.4062(3) 0.074(2) Uani 0.706(4) 1 d D U P A 1
H8A_1 H 0.417919 0.123054 0.388074 0.089 Uiso 0.706(4) 1 calc R U P A 1
H8AB_1 H 0.503462 0.160477 0.425919 0.089 Uiso 0.706(4) 1 calc R U P A 1
C9_1 C 0.3873(7) 0.1256(2) 0.4964(3) 0.080(2) Uani 0.706(4) 1 d D U P A 1
H9A_1 H 0.461749 0.128076 0.517983 0.096 Uiso 0.706(4) 1 calc R U P A 1
H9AB_1 H 0.375992 0.092256 0.477407 0.096 Uiso 0.706(4) 1 calc R U P A 1
C10_1 C 0.3172(7) 0.1322(2) 0.5412(4) 0.076(2) Uani 0.706(4) 1 d D U P A 1
H10A_1 H 0.242649 0.129212 0.519993 0.092 Uiso 0.706(4) 1 calc R U P A 1
H10B_1 H 0.332229 0.106115 0.573162 0.092 Uiso 0.706(4) 1 calc R U P A 1
C11_1 C 0.2834(8) 0.1871(3) 0.6171(4) 0.084(3) Uani 0.706(4) 1 d D U P A 1
H11A_1 H 0.300397 0.159566 0.647074 0.100 Uiso 0.706(4) 1 calc R U P A 1
H11B_1 H 0.206348 0.187518 0.601459 0.100 Uiso 0.706(4) 1 calc R U P A 1
C12_1 C 0.3189(11) 0.2354(3) 0.6469(4) 0.097(3) Uani 0.706(4) 1 d D U P A 1
H12A_1 H 0.284651 0.240866 0.682133 0.116 Uiso 0.706(4) 1 calc R U P A 1
H12B_1 H 0.395880 0.234606 0.662575 0.116 Uiso 0.706(4) 1 calc R U P A 1
O1_2 O 0.3834(8) 0.3586(3) 0.4758(4) 0.065(3) Uani 0.294(4) 1 d D U P A 2
O2_2 O 0.4371(8) 0.2898(3) 0.3915(4) 0.063(3) Uani 0.294(4) 1 d D U P A 2
O3_2 O 0.3695(7) 0.1914(3) 0.4018(4) 0.056(2) Uani 0.294(4) 1 d D U P A 2
O4_2 O 0.3491(9) 0.1546(3) 0.5165(4) 0.066(3) Uani 0.294(4) 1 d D U P A 2
O5_2 O 0.2947(8) 0.2238(3) 0.5993(4) 0.059(3) Uani 0.294(4) 1 d D U P A 2
O6_2 O 0.3563(7) 0.3251(3) 0.5885(4) 0.054(2) Uani 0.294(4) 1 d D U P A 2
C1_2 C 0.4479(16) 0.3723(6) 0.4340(7) 0.079(5) Uani 0.294(4) 1 d D U P A 2
H1A_2 H 0.522937 0.366090 0.452374 0.095 Uiso 0.294(4) 1 calc R U P A 2
H1AB_2 H 0.438893 0.408018 0.423530 0.095 Uiso 0.294(4) 1 calc R U P A 2
C2_2 C 0.414(3) 0.3408(5) 0.3779(8) 0.085(6) Uani 0.294(4) 1 d D U P A 2
H2A_2 H 0.337063 0.344822 0.362405 0.101 Uiso 0.294(4) 1 calc R U P A 2
H2AB_2 H 0.450166 0.352016 0.345515 0.101 Uiso 0.294(4) 1 calc R U P A 2
C3_2 C 0.4019(19) 0.2590(5) 0.3391(7) 0.064(4) Uani 0.294(4) 1 d D U P A 2
H3A_2 H 0.437853 0.268650 0.305897 0.076 Uiso 0.294(4) 1 calc R U P A 2
H3AB_2 H 0.325216 0.263215 0.324138 0.076 Uiso 0.294(4) 1 calc R U P A 2
C4_2 C 0.426(2) 0.2061(6) 0.3566(10) 0.064(5) Uani 0.294(4) 1 d D U P A 2
H4A_2 H 0.406091 0.184539 0.320105 0.077 Uiso 0.294(4) 1 calc R U P A 2
H4AB_2 H 0.502394 0.202222 0.372911 0.077 Uiso 0.294(4) 1 calc R U P A 2
C5_2 C 0.3881(15) 0.1410(4) 0.4190(7) 0.068(4) Uani 0.294(4) 1 d D U P A 2
H5A_2 H 0.462607 0.136495 0.439719 0.082 Uiso 0.294(4) 1 calc R U P A 2
H5AB_2 H 0.373847 0.119527 0.382175 0.082 Uiso 0.294(4) 1 calc R U P A 2
C6_2 C 0.3180(15) 0.1268(5) 0.4612(6) 0.071(4) Uani 0.294(4) 1 d D U P A 2
H6A_2 H 0.243877 0.134296 0.442028 0.085 Uiso 0.294(4) 1 calc R U P A 2
H6AB_2 H 0.324014 0.090657 0.469970 0.085 Uiso 0.294(4) 1 calc R U P A 2
C7_2 C 0.2875(16) 0.1416(6) 0.5603(7) 0.070(4) Uani 0.294(4) 1 d D U P A 2
H7A_2 H 0.297966 0.106072 0.571618 0.083 Uiso 0.294(4) 1 calc R U P A 2
H7AB_2 H 0.211961 0.147011 0.542654 0.083 Uiso 0.294(4) 1 calc R U P A 2
C8_2 C 0.3212(19) 0.1736(5) 0.6156(7) 0.073(5) Uani 0.294(4) 1 d D U P A 2
H8A_2 H 0.285251 0.162814 0.648470 0.088 Uiso 0.294(4) 1 calc R U P A 2
H8AB_2 H 0.398014 0.170525 0.631042 0.088 Uiso 0.294(4) 1 calc R U P A 2
C9_2 C 0.327(2) 0.2564(5) 0.6497(7) 0.070(5) Uani 0.294(4) 1 d D U P A 2
H9A_2 H 0.404161 0.255419 0.663593 0.084 Uiso 0.294(4) 1 calc R U P A 2
H9AB_2 H 0.294288 0.246263 0.684208 0.084 Uiso 0.294(4) 1 calc R U P A 2
C10_2 C 0.2915(17) 0.3080(6) 0.6285(10) 0.071(5) Uani 0.294(4) 1 d D U P A 2
H10A_2 H 0.216940 0.307454 0.606685 0.085 Uiso 0.294(4) 1 calc R U P A 2
H10B_2 H 0.297840 0.330638 0.664100 0.085 Uiso 0.294(4) 1 calc R U P A 2
C11_2 C 0.3321(14) 0.3747(5) 0.5692(8) 0.059(4) Uani 0.294(4) 1 d D U P A 2
H11A_2 H 0.342528 0.397152 0.605128 0.071 Uiso 0.294(4) 1 calc R U P A 2
H11B_2 H 0.257653 0.377004 0.547515 0.071 Uiso 0.294(4) 1 calc R U P A 2
C12_2 C 0.4022(12) 0.3897(5) 0.5277(6) 0.074(5) Uani 0.294(4) 1 d D U P A 2
H12A_2 H 0.388494 0.424754 0.515023 0.088 Uiso 0.294(4) 1 calc R U P A 2
H12B_2 H 0.476572 0.386762 0.549269 0.088 Uiso 0.294(4) 1 calc R U P A 2
O1_3 O 0.5631(4) 0.2657(2) 0.5557(3) 0.174(2) Uani 1 1 d D U . . .
C1_3 C 0.6272(7) 0.3044(4) 0.5896(4) 0.200(4) Uani 1 1 d D U . . .
H1A_3 H 0.584869 0.334502 0.593209 0.240 Uiso 1 1 calc R U . . .
H1B_3 H 0.660876 0.292836 0.631152 0.240 Uiso 1 1 calc R U . . .
C2_3 C 0.7048(6) 0.3143(3) 0.5532(4) 0.172(4) Uani 1 1 d D U . . .
H2A_3 H 0.686318 0.344709 0.528244 0.207 Uiso 1 1 calc R U . . .
H2B_3 H 0.775194 0.318845 0.579737 0.207 Uiso 1 1 calc R U . . .
C3_3 C 0.7039(7) 0.2723(3) 0.5152(4) 0.159(3) Uani 1 1 d D U . . .
H3A_3 H 0.683701 0.282337 0.471644 0.191 Uiso 1 1 calc R U . . .
H3B_3 H 0.774892 0.257264 0.522129 0.191 Uiso 1 1 calc R U . . .
C4_3 C 0.6317(7) 0.2378(3) 0.5288(4) 0.166(3) Uani 1 1 d D U . . .
H4A_3 H 0.667632 0.212084 0.557474 0.199 Uiso 1 1 calc R U . . .
H4B_3 H 0.593444 0.221203 0.491107 0.199 Uiso 1 1 calc R U . . .
O1_4 O 0.1444(4) 0.2696(2) 0.4594(3) 0.1533(19) Uani 1 1 d D U . . .
C1_4 C 0.0926(8) 0.3153(4) 0.4377(5) 0.222(5) Uani 1 1 d D U . . .
H1A_4 H 0.056617 0.312513 0.394191 0.266 Uiso 1 1 calc R U . . .
H1B_4 H 0.143288 0.343264 0.442131 0.266 Uiso 1 1 calc R U . . .
C2_4 C 0.0171(9) 0.3225(4) 0.4767(5) 0.220(5) Uani 1 1 d D U . . .
H2A_4 H 0.041484 0.349205 0.506854 0.265 Uiso 1 1 calc R U . . .
H2B_4 H -0.051926 0.332315 0.451699 0.265 Uiso 1 1 calc R U . . .
C3_4 C 0.0073(9) 0.2771(4) 0.5076(6) 0.216 Uani 1 1 d D U . . .
H3A_4 H 0.025689 0.282444 0.552388 0.260 Uiso 1 1 calc R U . . .
H3B_4 H -0.066179 0.265114 0.496668 0.260 Uiso 1 1 calc R U . . .
C4_4 C 0.0749(7) 0.2418(3) 0.4904(5) 0.195(4) Uani 1 1 d D U . . .
H4A_4 H 0.034530 0.216733 0.462651 0.234 Uiso 1 1 calc R U . . .
H4B_4 H 0.115702 0.224622 0.526912 0.234 Uiso 1 1 calc R U . . .
O1_6 O 0.5955(8) 0.3156(4) 0.7812(5) 0.287(4) Uani 1 1 d D U . . .
C1_6 C 0.5239(12) 0.2784(5) 0.8002(7) 0.298(7) Uani 1 1 d D U . . .
H1A_6 H 0.476451 0.263586 0.764270 0.357 Uiso 1 1 calc R U . . .
H1B_6 H 0.564054 0.251571 0.825035 0.357 Uiso 1 1 calc R U . . .
C2_6 C 0.4692(5) 0.3060(3) 0.8342(5) 0.200(5) Uani 1 1 d D U . . .
H2A_6 H 0.466826 0.288068 0.872620 0.240 Uiso 1 1 calc R U . . .
H2B_6 H 0.395985 0.310282 0.811163 0.240 Uiso 1 1 calc R U . . .
C3_6 C 0.5142(7) 0.3524(3) 0.8483(6) 0.234(5) Uani 1 1 d D U . . .
H3A_6 H 0.521694 0.358907 0.892602 0.281 Uiso 1 1 calc R U . . .
H3B_6 H 0.467849 0.378401 0.825587 0.281 Uiso 1 1 calc R U . . .
C4_6 C 0.6118(7) 0.3547(3) 0.8329(5) 0.193(4) Uani 1 1 d D U . . .
H4A_6 H 0.667149 0.346202 0.867650 0.232 Uiso 0.5 1 d R U P . .
H4B_6 H 0.626443 0.386943 0.816934 0.232 Uiso 1 1 d R U . . .
H4AB_6 H 0.667149 0.346202 0.867650 0.232 Uiso 0.5 1 d R U P . .


_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 O1 2.623(2) . ?
K1 O4 2.630(2) . ?
K1 O6 2.722(3) . ?
K1 O9 2.730(3) . ?
K1 O10 2.942(3) . ?
K1 O7 2.945(2) . ?
K1 O8 3.074(3) . ?
K1 O5 3.085(3) . ?
K1 C28 3.334(3) . ?
K1 C35 3.441(4) . ?
K1 C32 3.464(4) . ?
K1 C40 3.464(4) . ?
K2 O1_4 2.706(5) . ?
K2 O6_1 2.735(4) . ?
K2 O1_2 2.749(8) . ?
K2 O2_1 2.745(5) . ?
K2 O5_1 2.765(4) . ?
K2 O6_2 2.770(8) . ?
K2 O3_2 2.765(8) . ?
K2 O1_3 2.775(6) . ?
K2 O5_2 2.798(8) . ?
K2 O1_1 2.798(4) . ?
K2 O4_1 2.830(4) . ?
K2 O2_2 2.832(9) . ?
O1 C28 1.249(4) . ?
O4 C27 1.254(4) . ?
O3 C27 1.252(4) . ?
O2 C28 1.253(4) . ?
O10 C29 1.427(4) . ?
O10 C40 1.423(5) . ?
O6 C36 1.409(4) . ?
O6 C37 1.415(5) . ?
O7 C34 1.426(5) . ?
O7 C35 1.431(5) . ?
N1 N2 1.404(3) . ?
N1 C28 1.426(4) . ?
N1 C1 1.446(4) . ?
O9 C30 1.424(4) . ?
O9 C31 1.420(5) . ?
N2 C27 1.430(4) . ?
N2 C8 1.445(4) . ?
O5 C38 1.429(5) . ?
O5 C39 1.432(5) . ?
O8 C32 1.410(5) . ?
O8 C33 1.461(5) . ?
C13 C12 1.395(5) . ?
C13 C8 1.422(4) . ?
C13 C14 1.506(5) . ?
C8 C9 1.403(5) . ?
C6 C5 1.399(4) . ?
C6 C1 1.410(4) . ?
C6 C24 1.517(5) . ?
C9 C10 1.393(5) . ?
C9 C20 1.522(5) . ?
C4 C5 1.383(5) . ?
C4 C3 1.390(5) . ?
C4 C7 1.448(4) . ?
C2 C3 1.397(4) . ?
C2 C1 1.404(5) . ?
C2 C17 1.517(5) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C20 C21 1.519(5) . ?
C20 C22 1.535(5) . ?
C20 H20 1.0000 . ?
C24 C26 1.538(5) . ?
C24 C25 1.527(5) . ?
C24 H24 1.0000 . ?
C12 C11 1.382(5) . ?
C12 H12 0.9500 . ?
C14 C15 1.535(5) . ?
C14 C16 1.540(5) . ?
C14 H14 1.0000 . ?
C17 C19 1.525(6) . ?
C17 C18 1.538(5) . ?
C17 H17 1.0000 . ?
C11 C10 1.401(5) . ?
C11 C23 1.446(6) . ?
N3 C7 1.138(4) . ?
C10 H10 0.9500 . ?
C29 C30 1.488(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C37 C38 1.504(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C32 C31 1.511(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 C36 1.476(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C40 C39 1.498(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 C33 1.454(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N4 C23 1.145(5) . ?
O1_1 C12_1 1.419(7) . ?
O1_1 C1_1 1.422(8) . ?
O2_1 C3_1 1.409(8) . ?
O2_1 C2_1 1.419(7) . ?
O3_1 C5_1 1.420(9) . ?
O3_1 C4_1 1.423(9) . ?
O4_1 C6_1 1.415(7) . ?
O4_1 C7_1 1.423(8) . ?
O5_1 C8_1 1.417(6) . ?
O5_1 C9_1 1.412(6) . ?
O6_1 C10_1 1.418(7) . ?
O6_1 C11_1 1.415(7) . ?
C1_1 C2_1 1.487(10) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.485(10) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C5_1 C6_1 1.490(11) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6AB_1 0.9900 . ?
C7_1 C8_1 1.479(10) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 C10_1 1.495(8) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9AB_1 0.9900 . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C11_1 C12_1 1.489(10) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
O1_2 C12_2 1.408(11) . ?
O1_2 C1_2 1.425(11) . ?
O2_2 C3_2 1.427(12) . ?
O2_2 C2_2 1.424(13) . ?
O3_2 C5_2 1.414(11) . ?
O3_2 C4_2 1.421(12) . ?
O4_2 C7_2 1.429(12) . ?
O4_2 C6_2 1.429(11) . ?
O5_2 C9_2 1.418(12) . ?
O5_2 C8_2 1.421(12) . ?
O6_2 C11_2 1.415(11) . ?
O6_2 C10_2 1.424(12) . ?
C1_2 C2_2 1.500(15) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.489(14) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 C6_2 1.489(13) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6AB_2 0.9900 . ?
C7_2 C8_2 1.494(14) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C9_2 C10_2 1.507(14) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9AB_2 0.9900 . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C11_2 C12_2 1.483(13) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
O1_3 C4_3 1.393(7) . ?
O1_3 C1_3 1.445(8) . ?
C1_3 C2_3 1.445(9) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.409(7) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.397(9) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_4 C1_4 1.436(8) . ?
O1_4 C4_4 1.453(8) . ?
C1_4 C2_4 1.453(10) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.417(8) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.398(8) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_6 C1_6 1.486(11) . ?
O1_6 C4_6 1.541(10) . ?
C1_6 C2_6 1.361(9) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.384(8) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.382(9) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9700 . ?
C4_6 H4B_6 0.9700 . ?
C4_6 H4AB_6 0.9700 . ?

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
O1 K1 O4 71.44(7) . . ?
O1 K1 O6 79.34(8) . . ?
O4 K1 O6 104.69(8) . . ?
O1 K1 O9 111.77(8) . . ?
O4 K1 O9 86.63(8) . . ?
O6 K1 O9 166.50(8) . . ?
O1 K1 O10 88.03(7) . . ?
O4 K1 O10 130.25(7) . . ?
O6 K1 O10 115.59(8) . . ?
O9 K1 O10 59.13(8) . . ?
O1 K1 O7 123.16(8) . . ?
O4 K1 O7 82.34(7) . . ?
O6 K1 O7 59.56(8) . . ?
O9 K1 O7 116.03(8) . . ?
O10 K1 O7 143.06(7) . . ?
O1 K1 O8 151.87(8) . . ?
O4 K1 O8 81.36(8) . . ?
O6 K1 O8 115.39(8) . . ?
O9 K1 O8 58.28(8) . . ?
O10 K1 O8 104.78(8) . . ?
O7 K1 O8 57.79(8) . . ?
O1 K1 O5 81.70(7) . . ?
O4 K1 O5 150.70(8) . . ?
O6 K1 O5 57.71(8) . . ?
O9 K1 O5 114.80(8) . . ?
O10 K1 O5 58.03(7) . . ?
O7 K1 O5 103.64(7) . . ?
O8 K1 O5 126.37(8) . . ?
O1 K1 C28 20.00(7) . . ?
O4 K1 C28 61.86(7) . . ?
O6 K1 C28 98.88(8) . . ?
O9 K1 C28 92.93(8) . . ?
O10 K1 C28 83.42(7) . . ?
O7 K1 C28 132.72(8) . . ?
O8 K1 C28 135.20(8) . . ?
O5 K1 C28 95.72(8) . . ?
O1 K1 C35 99.15(9) . . ?
O4 K1 C35 75.76(9) . . ?
O6 K1 C35 42.74(10) . . ?
O9 K1 C35 137.27(10) . . ?
O10 K1 C35 153.71(9) . . ?
O7 K1 C35 24.34(9) . . ?
O8 K1 C35 80.49(10) . . ?
O5 K1 C35 97.78(10) . . ?
C28 K1 C35 111.32(9) . . ?
O1 K1 C32 130.24(9) . . ?
O4 K1 C32 66.11(9) . . ?
O6 K1 C32 135.32(9) . . ?
O9 K1 C32 42.90(9) . . ?
O10 K1 C32 99.99(9) . . ?
O7 K1 C32 75.76(9) . . ?
O8 K1 C32 23.97(8) . . ?
O5 K1 C32 143.16(9) . . ?
C28 K1 C32 111.78(9) . . ?
C35 K1 C32 94.56(11) . . ?
O1 K1 C40 69.01(9) . . ?
O4 K1 C40 130.04(8) . . ?
O6 K1 C40 96.78(9) . . ?
O9 K1 C40 80.92(9) . . ?
O10 K1 C40 23.94(9) . . ?
O7 K1 C40 145.89(8) . . ?
O8 K1 C40 128.20(9) . . ?
O5 K1 C40 43.37(8) . . ?
C28 K1 C40 70.67(9) . . ?
C35 K1 C40 139.42(11) . . ?
C32 K1 C40 123.22(11) . . ?
O1_4 K2 O6_1 92.34(17) . . ?
O1_4 K2 O1_2 90.6(3) . . ?
O1_4 K2 O2_1 84.8(2) . . ?
O6_1 K2 O2_1 120.81(12) . . ?
O1_4 K2 O5_1 96.97(16) . . ?
O6_1 K2 O5_1 60.51(11) . . ?
O2_1 K2 O5_1 177.83(16) . . ?
O1_4 K2 O6_2 89.4(2) . . ?
O1_2 K2 O6_2 60.1(2) . . ?
O1_4 K2 O3_2 94.6(2) . . ?
O1_2 K2 O3_2 120.0(2) . . ?
O6_2 K2 O3_2 176.0(3) . . ?
O1_4 K2 O1_3 163.31(17) . . ?
O6_1 K2 O1_3 87.17(17) . . ?
O1_2 K2 O1_3 82.0(3) . . ?
O2_1 K2 O1_3 81.2(2) . . ?
O5_1 K2 O1_3 97.29(15) . . ?
O6_2 K2 O1_3 73.9(2) . . ?
O3_2 K2 O1_3 102.0(2) . . ?
O1_4 K2 O5_2 80.1(2) . . ?
O1_2 K2 O5_2 121.1(2) . . ?
O6_2 K2 O5_2 61.8(2) . . ?
O3_2 K2 O5_2 118.6(2) . . ?
O1_3 K2 O5_2 90.9(2) . . ?
O1_4 K2 O1_1 76.75(17) . . ?
O6_1 K2 O1_1 60.18(11) . . ?
O2_1 K2 O1_1 61.70(13) . . ?
O5_1 K2 O1_1 119.92(12) . . ?
O1_3 K2 O1_1 88.61(17) . . ?
O1_4 K2 O4_1 104.67(16) . . ?
O6_1 K2 O4_1 120.23(11) . . ?
O2_1 K2 O4_1 117.57(13) . . ?
O5_1 K2 O4_1 60.77(11) . . ?
O1_3 K2 O4_1 89.88(15) . . ?
O1_1 K2 O4_1 178.42(15) . . ?
O1_4 K2 O2_2 105.5(2) . . ?
O1_2 K2 O2_2 60.8(2) . . ?
O6_2 K2 O2_2 118.8(2) . . ?
O3_2 K2 O2_2 60.2(2) . . ?
O1_3 K2 O2_2 83.9(2) . . ?
O5_2 K2 O2_2 174.2(3) . . ?
C28 O1 K1 114.1(2) . . ?
C27 O4 K1 124.3(2) . . ?
C29 O10 C40 112.7(3) . . ?
C29 O10 K1 100.78(19) . . ?
C40 O10 K1 99.0(2) . . ?
C36 O6 C37 113.5(3) . . ?
C36 O6 K1 120.2(3) . . ?
C37 O6 K1 123.3(2) . . ?
C34 O7 C35 110.4(3) . . ?
C34 O7 K1 99.8(2) . . ?
C35 O7 K1 97.65(19) . . ?
N2 N1 C28 123.4(2) . . ?
N2 N1 C1 117.7(2) . . ?
C28 N1 C1 118.9(2) . . ?
C30 O9 C31 113.7(3) . . ?
C30 O9 K1 121.4(2) . . ?
C31 O9 K1 121.5(2) . . ?
N1 N2 C27 122.7(2) . . ?
N1 N2 C8 119.0(2) . . ?
C27 N2 C8 118.3(2) . . ?
C38 O5 C39 113.6(3) . . ?
C38 O5 K1 95.9(2) . . ?
C39 O5 K1 109.7(2) . . ?
C32 O8 C33 115.8(3) . . ?
C32 O8 K1 93.7(2) . . ?
C33 O8 K1 109.6(2) . . ?
C12 C13 C8 118.2(3) . . ?
C12 C13 C14 119.1(3) . . ?
C8 C13 C14 122.7(3) . . ?
C9 C8 C13 120.8(3) . . ?
C9 C8 N2 121.4(3) . . ?
C13 C8 N2 117.7(3) . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C24 119.1(3) . . ?
C1 C6 C24 122.8(3) . . ?
O3 C27 O4 128.5(3) . . ?
O3 C27 N2 113.8(3) . . ?
O4 C27 N2 117.6(3) . . ?
O3 C27 K1 123.31(19) . . ?
O4 C27 K1 38.42(15) . . ?
N2 C27 K1 107.01(18) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 C20 118.6(3) . . ?
C8 C9 C20 122.1(3) . . ?
O2 C28 O1 128.2(3) . . ?
O2 C28 N1 113.5(3) . . ?
O1 C28 N1 118.3(3) . . ?
O2 C28 K1 114.0(2) . . ?
O1 C28 K1 45.90(16) . . ?
N1 C28 K1 110.33(18) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 C7 120.1(3) . . ?
C3 C4 C7 119.4(4) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C17 118.9(3) . . ?
C1 C2 C17 122.8(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C2 C1 C6 121.6(3) . . ?
C2 C1 N1 120.8(3) . . ?
C6 C1 N1 117.5(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C9 C20 C21 113.3(3) . . ?
C9 C20 C22 109.1(3) . . ?
C21 C20 C22 110.0(3) . . ?
C9 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C6 C24 C26 110.9(3) . . ?
C6 C24 C25 112.3(3) . . ?
C26 C24 C25 111.1(3) . . ?
C6 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C13 C14 C15 111.3(3) . . ?
C13 C14 C16 112.1(3) . . ?
C15 C14 C16 110.5(3) . . ?
C13 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C2 C17 C19 113.9(3) . . ?
C2 C17 C18 109.3(3) . . ?
C19 C17 C18 110.3(3) . . ?
C2 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 C23 120.6(4) . . ?
C10 C11 C23 119.3(4) . . ?
N3 C7 C4 178.3(5) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O10 C29 C30 109.0(3) . . ?
O10 C29 K1 55.63(16) . . ?
C30 C29 K1 84.8(2) . . ?
O10 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
K1 C29 H29A 163.1 . . ?
O10 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
K1 C29 H29B 72.8 . . ?
H29A C29 H29B 108.3 . . ?
O6 C37 C38 108.4(3) . . ?
O6 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O6 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O8 C32 C31 108.3(3) . . ?
O8 C32 K1 62.33(19) . . ?
C31 C32 K1 85.9(2) . . ?
O8 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
K1 C32 H32A 64.8 . . ?
O8 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
K1 C32 H32B 164.1 . . ?
H32A C32 H32B 108.4 . . ?
O5 C38 C37 107.9(4) . . ?
O5 C38 K1 60.39(19) . . ?
C37 C38 K1 84.1(2) . . ?
O5 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
K1 C38 H38A 68.0 . . ?
O5 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
K1 C38 H38B 165.3 . . ?
H38A C38 H38B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C35 C36 109.4(3) . . ?
O7 C35 K1 58.01(16) . . ?
C36 C35 K1 85.7(2) . . ?
O7 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
K1 C35 H35A 163.6 . . ?
O7 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
K1 C35 H35B 69.8 . . ?
H35A C35 H35B 108.2 . . ?
O10 C40 C39 108.4(3) . . ?
O10 C40 K1 57.02(16) . . ?
C39 C40 K1 91.7(2) . . ?
O10 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
K1 C40 H40A 65.7 . . ?
O10 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
K1 C40 H40B 157.9 . . ?
H40A C40 H40B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O9 C31 C32 107.6(3) . . ?
O9 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O9 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O7 C34 C33 108.5(4) . . ?
O7 C34 K1 56.39(17) . . ?
C33 C34 K1 91.9(3) . . ?
O7 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
K1 C34 H34A 66.2 . . ?
O7 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
K1 C34 H34B 157.6 . . ?
H34A C34 H34B 108.4 . . ?
O5 C39 C40 113.1(3) . . ?
O5 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
O5 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
O6 C36 C35 108.6(3) . . ?
O6 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O6 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C30 C29 107.9(3) . . ?
O9 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
O9 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
O8 C33 C34 113.2(3) . . ?
O8 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
O8 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C23 C11 179.7(7) . . ?
C12_1 O1_1 C1_1 112.5(7) . . ?
C12_1 O1_1 K2 113.5(4) . . ?
C1_1 O1_1 K2 110.6(4) . . ?
C3_1 O2_1 C2_1 113.0(6) . . ?
C3_1 O2_1 K2 118.3(5) . . ?
C2_1 O2_1 K2 115.6(4) . . ?
C5_1 O3_1 C4_1 112.3(7) . . ?
C5_1 O3_1 K2 115.2(5) . . ?
C4_1 O3_1 K2 113.3(5) . . ?
C6_1 O4_1 C7_1 112.6(7) . . ?
C6_1 O4_1 K2 115.2(4) . . ?
C7_1 O4_1 K2 113.1(4) . . ?
C8_1 O5_1 C9_1 111.7(5) . . ?
C8_1 O5_1 K2 114.9(3) . . ?
C9_1 O5_1 K2 114.9(4) . . ?
C10_1 O6_1 C11_1 112.5(6) . . ?
C10_1 O6_1 K2 117.9(4) . . ?
C11_1 O6_1 K2 119.1(4) . . ?
O1_1 C1_1 C2_1 110.1(8) . . ?
O1_1 C1_1 H1A_1 109.7 . . ?
C2_1 C1_1 H1A_1 109.6 . . ?
O1_1 C1_1 H1AB_1 109.7 . . ?
C2_1 C1_1 H1AB_1 109.6 . . ?
H1A_1 C1_1 H1AB_1 108.2 . . ?
O2_1 C2_1 C1_1 109.0(7) . . ?
O2_1 C2_1 H2A_1 109.9 . . ?
C1_1 C2_1 H2A_1 109.9 . . ?
O2_1 C2_1 H2AB_1 109.9 . . ?
C1_1 C2_1 H2AB_1 109.9 . . ?
H2A_1 C2_1 H2AB_1 108.3 . . ?
O2_1 C3_1 C4_1 109.9(8) . . ?
O2_1 C3_1 H3A_1 109.7 . . ?
C4_1 C3_1 H3A_1 109.7 . . ?
O2_1 C3_1 H3AB_1 109.7 . . ?
C4_1 C3_1 H3AB_1 109.7 . . ?
H3A_1 C3_1 H3AB_1 108.2 . . ?
O3_1 C4_1 C3_1 110.0(8) . . ?
O3_1 C4_1 H4A_1 109.7 . . ?
C3_1 C4_1 H4A_1 109.7 . . ?
O3_1 C4_1 H4AB_1 109.7 . . ?
C3_1 C4_1 H4AB_1 109.7 . . ?
H4A_1 C4_1 H4AB_1 108.2 . . ?
O3_1 C5_1 C6_1 109.3(9) . . ?
O3_1 C5_1 H5A_1 109.8 . . ?
C6_1 C5_1 H5A_1 109.8 . . ?
O3_1 C5_1 H5AB_1 109.8 . . ?
C6_1 C5_1 H5AB_1 109.8 . . ?
H5A_1 C5_1 H5AB_1 108.3 . . ?
O4_1 C6_1 C5_1 109.1(8) . . ?
O4_1 C6_1 H6A_1 109.9 . . ?
C5_1 C6_1 H6A_1 109.9 . . ?
O4_1 C6_1 H6AB_1 109.9 . . ?
C5_1 C6_1 H6AB_1 109.9 . . ?
H6A_1 C6_1 H6AB_1 108.3 . . ?
O4_1 C7_1 C8_1 109.6(8) . . ?
O4_1 C7_1 H7A_1 109.7 . . ?
C8_1 C7_1 H7A_1 109.7 . . ?
O4_1 C7_1 H7AB_1 109.7 . . ?
C8_1 C7_1 H7AB_1 109.7 . . ?
H7A_1 C7_1 H7AB_1 108.2 . . ?
O5_1 C8_1 C7_1 109.8(6) . . ?
O5_1 C8_1 H8A_1 109.7 . . ?
C7_1 C8_1 H8A_1 109.7 . . ?
O5_1 C8_1 H8AB_1 109.7 . . ?
C7_1 C8_1 H8AB_1 109.7 . . ?
H8A_1 C8_1 H8AB_1 108.2 . . ?
O5_1 C9_1 C10_1 110.0(6) . . ?
O5_1 C9_1 H9A_1 109.7 . . ?
C10_1 C9_1 H9A_1 109.7 . . ?
O5_1 C9_1 H9AB_1 109.7 . . ?
C10_1 C9_1 H9AB_1 109.7 . . ?
H9A_1 C9_1 H9AB_1 108.2 . . ?
O6_1 C10_1 C9_1 108.4(6) . . ?
O6_1 C10_1 H10A_1 110.0 . . ?
C9_1 C10_1 H10A_1 110.0 . . ?
O6_1 C10_1 H10B_1 110.0 . . ?
C9_1 C10_1 H10B_1 110.0 . . ?
H10A_1 C10_1 H10B_1 108.4 . . ?
O6_1 C11_1 C12_1 107.9(7) . . ?
O6_1 C11_1 H11A_1 110.1 . . ?
C12_1 C11_1 H11A_1 110.1 . . ?
O6_1 C11_1 H11B_1 110.1 . . ?
C12_1 C11_1 H11B_1 110.1 . . ?
H11A_1 C11_1 H11B_1 108.4 . . ?
O1_1 C12_1 C11_1 110.5(7) . . ?
O1_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
O1_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 108.1 . . ?
C12_2 O1_2 C1_2 111.1(9) . . ?
C12_2 O1_2 K2 117.8(7) . . ?
C1_2 O1_2 K2 117.4(8) . . ?
C3_2 O2_2 C2_2 111.4(11) . . ?
C3_2 O2_2 K2 112.2(9) . . ?
C2_2 O2_2 K2 110.9(10) . . ?
C5_2 O3_2 C4_2 111.9(10) . . ?
C5_2 O3_2 K2 117.3(8) . . ?
C4_2 O3_2 K2 117.9(9) . . ?
C7_2 O4_2 C6_2 111.5(10) . . ?
C7_2 O4_2 K2 113.7(8) . . ?
C6_2 O4_2 K2 111.8(8) . . ?
C9_2 O5_2 C8_2 111.4(11) . . ?
C9_2 O5_2 K2 112.0(9) . . ?
C8_2 O5_2 K2 116.0(8) . . ?
C11_2 O6_2 C10_2 111.8(10) . . ?
C11_2 O6_2 K2 114.1(8) . . ?
C10_2 O6_2 K2 111.2(9) . . ?
O1_2 C1_2 C2_2 106.7(13) . . ?
O1_2 C1_2 H1A_2 110.4 . . ?
C2_2 C1_2 H1A_2 110.4 . . ?
O1_2 C1_2 H1AB_2 110.4 . . ?
C2_2 C1_2 H1AB_2 110.4 . . ?
H1A_2 C1_2 H1AB_2 108.6 . . ?
O2_2 C2_2 C1_2 110.5(14) . . ?
O2_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
O2_2 C2_2 H2AB_2 109.5 . . ?
C1_2 C2_2 H2AB_2 109.5 . . ?
H2A_2 C2_2 H2AB_2 108.1 . . ?
O2_2 C3_2 C4_2 108.9(14) . . ?
O2_2 C3_2 H3A_2 109.9 . . ?
C4_2 C3_2 H3A_2 109.9 . . ?
O2_2 C3_2 H3AB_2 109.9 . . ?
C4_2 C3_2 H3AB_2 109.9 . . ?
H3A_2 C3_2 H3AB_2 108.3 . . ?
O3_2 C4_2 C3_2 109.9(14) . . ?
O3_2 C4_2 H4A_2 109.7 . . ?
C3_2 C4_2 H4A_2 109.7 . . ?
O3_2 C4_2 H4AB_2 109.7 . . ?
C3_2 C4_2 H4AB_2 109.7 . . ?
H4A_2 C4_2 H4AB_2 108.2 . . ?
O3_2 C5_2 C6_2 108.9(11) . . ?
O3_2 C5_2 H5A_2 109.9 . . ?
C6_2 C5_2 H5A_2 109.9 . . ?
O3_2 C5_2 H5AB_2 109.9 . . ?
C6_2 C5_2 H5AB_2 109.9 . . ?
H5A_2 C5_2 H5AB_2 108.3 . . ?
O4_2 C6_2 C5_2 108.1(12) . . ?
O4_2 C6_2 H6A_2 110.1 . . ?
C5_2 C6_2 H6A_2 110.1 . . ?
O4_2 C6_2 H6AB_2 110.1 . . ?
C5_2 C6_2 H6AB_2 110.1 . . ?
H6A_2 C6_2 H6AB_2 108.4 . . ?
O4_2 C7_2 C8_2 108.4(13) . . ?
O4_2 C7_2 H7A_2 110.0 . . ?
C8_2 C7_2 H7A_2 110.0 . . ?
O4_2 C7_2 H7AB_2 110.0 . . ?
C8_2 C7_2 H7AB_2 110.0 . . ?
H7A_2 C7_2 H7AB_2 108.4 . . ?
O5_2 C8_2 C7_2 108.6(12) . . ?
O5_2 C8_2 H8A_2 110.0 . . ?
C7_2 C8_2 H8A_2 110.0 . . ?
O5_2 C8_2 H8AB_2 110.0 . . ?
C7_2 C8_2 H8AB_2 110.0 . . ?
H8A_2 C8_2 H8AB_2 108.4 . . ?
O5_2 C9_2 C10_2 107.4(13) . . ?
O5_2 C9_2 H9A_2 110.2 . . ?
C10_2 C9_2 H9A_2 110.2 . . ?
O5_2 C9_2 H9AB_2 110.2 . . ?
C10_2 C9_2 H9AB_2 110.2 . . ?
H9A_2 C9_2 H9AB_2 108.5 . . ?
O6_2 C10_2 C9_2 108.2(14) . . ?
O6_2 C10_2 H10A_2 110.1 . . ?
C9_2 C10_2 H10A_2 110.1 . . ?
O6_2 C10_2 H10B_2 110.1 . . ?
C9_2 C10_2 H10B_2 110.1 . . ?
H10A_2 C10_2 H10B_2 108.4 . . ?
O6_2 C11_2 C12_2 108.6(11) . . ?
O6_2 C11_2 H11A_2 110.0 . . ?
C12_2 C11_2 H11A_2 110.0 . . ?
O6_2 C11_2 H11B_2 110.0 . . ?
C12_2 C11_2 H11B_2 110.0 . . ?
H11A_2 C11_2 H11B_2 108.4 . . ?
O1_2 C12_2 C11_2 109.2(11) . . ?
O1_2 C12_2 H12A_2 109.8 . . ?
C11_2 C12_2 H12A_2 109.8 . . ?
O1_2 C12_2 H12B_2 109.8 . . ?
C11_2 C12_2 H12B_2 109.8 . . ?
H12A_2 C12_2 H12B_2 108.3 . . ?
C4_3 O1_3 C1_3 105.2(6) . . ?
C4_3 O1_3 K2 113.0(5) . . ?
C1_3 O1_3 K2 135.0(5) . . ?
C2_3 C1_3 O1_3 103.4(5) . . ?
C2_3 C1_3 H1A_3 111.1 . . ?
O1_3 C1_3 H1A_3 111.1 . . ?
C2_3 C1_3 H1B_3 111.1 . . ?
O1_3 C1_3 H1B_3 111.1 . . ?
H1A_3 C1_3 H1B_3 109.1 . . ?
C3_3 C2_3 C1_3 105.8(7) . . ?
C3_3 C2_3 H2A_3 110.6 . . ?
C1_3 C2_3 H2A_3 110.6 . . ?
C3_3 C2_3 H2B_3 110.6 . . ?
C1_3 C2_3 H2B_3 110.6 . . ?
H2A_3 C2_3 H2B_3 108.7 . . ?
C4_3 C3_3 C2_3 108.8(7) . . ?
C4_3 C3_3 H3A_3 109.9 . . ?
C2_3 C3_3 H3A_3 109.9 . . ?
C4_3 C3_3 H3B_3 109.9 . . ?
C2_3 C3_3 H3B_3 109.9 . . ?
H3A_3 C3_3 H3B_3 108.3 . . ?
C3_3 C4_3 O1_3 104.7(7) . . ?
C3_3 C4_3 H4A_3 110.8 . . ?
O1_3 C4_3 H4A_3 110.8 . . ?
C3_3 C4_3 H4B_3 110.8 . . ?
O1_3 C4_3 H4B_3 110.8 . . ?
H4A_3 C4_3 H4B_3 108.9 . . ?
C1_4 O1_4 C4_4 107.8(6) . . ?
C1_4 O1_4 K2 124.4(6) . . ?
C4_4 O1_4 K2 120.2(5) . . ?
O1_4 C1_4 C2_4 103.8(7) . . ?
O1_4 C1_4 H1A_4 111.0 . . ?
C2_4 C1_4 H1A_4 111.0 . . ?
O1_4 C1_4 H1B_4 111.0 . . ?
C2_4 C1_4 H1B_4 111.0 . . ?
H1A_4 C1_4 H1B_4 109.0 . . ?
C3_4 C2_4 C1_4 108.5(8) . . ?
C3_4 C2_4 H2A_4 110.0 . . ?
C1_4 C2_4 H2A_4 110.0 . . ?
C3_4 C2_4 H2B_4 110.0 . . ?
C1_4 C2_4 H2B_4 110.0 . . ?
H2A_4 C2_4 H2B_4 108.4 . . ?
C4_4 C3_4 C2_4 109.0(8) . . ?
C4_4 C3_4 H3A_4 109.9 . . ?
C2_4 C3_4 H3A_4 109.9 . . ?
C4_4 C3_4 H3B_4 109.9 . . ?
C2_4 C3_4 H3B_4 109.9 . . ?
H3A_4 C3_4 H3B_4 108.3 . . ?
C3_4 C4_4 O1_4 105.6(7) . . ?
C3_4 C4_4 H4A_4 110.6 . . ?
O1_4 C4_4 H4A_4 110.6 . . ?
C3_4 C4_4 H4B_4 110.6 . . ?
O1_4 C4_4 H4B_4 110.6 . . ?
H4A_4 C4_4 H4B_4 108.7 . . ?
C1_6 O1_6 C4_6 103.9(8) . . ?
C2_6 C1_6 O1_6 102.9(9) . . ?
C2_6 C1_6 H1A_6 111.2 . . ?
O1_6 C1_6 H1A_6 111.2 . . ?
C2_6 C1_6 H1B_6 111.2 . . ?
O1_6 C1_6 H1B_6 111.2 . . ?
H1A_6 C1_6 H1B_6 109.1 . . ?
C1_6 C2_6 C3_6 111.8(8) . . ?
C1_6 C2_6 H2A_6 109.3 . . ?
C3_6 C2_6 H2A_6 109.3 . . ?
C1_6 C2_6 H2B_6 109.3 . . ?
C3_6 C2_6 H2B_6 109.3 . . ?
H2A_6 C2_6 H2B_6 107.9 . . ?
C2_6 C3_6 C4_6 110.5(8) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C4_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
C4_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 108.1 . . ?
C3_6 C4_6 O1_6 99.5(8) . . ?
C3_6 C4_6 H4A_6 111.0 . . ?
O1_6 C4_6 H4A_6 113.8 . . ?
C3_6 C4_6 H4B_6 113.0 . . ?
O1_6 C4_6 H4B_6 109.9 . . ?
H4A_6 C4_6 H4B_6 109.6 . . ?
C3_6 C4_6 H4AB_6 111.0 . . ?
O1_6 C4_6 H4AB_6 113.8 . . ?
H4A_6 C4_6 H4AB_6 0.0 . . ?
H4B_6 C4_6 H4AB_6 109.6 . . ?

_refine_diff_density_max         1.229
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.060



